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 4dbv_1_R DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDTGXGANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASC DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDASX 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 0.000 177.560 177.584 -0.040 0.000 1.274 0 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 0 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 1 V N 2.628 122.514 119.914 -0.048 0.000 2.521 1 V HA 0.467 4.587 4.120 0.000 0.000 0.286 1 V C -0.179 175.877 176.094 -0.063 0.000 1.034 1 V CA 0.144 62.413 62.300 -0.052 0.000 1.045 1 V CB 0.580 32.368 31.823 -0.058 0.000 0.974 1 V HN 0.462 nan 8.190 nan 0.000 0.480 2 K N 4.790 125.155 120.400 -0.058 0.000 2.276 2 K HA 0.574 4.894 4.320 0.000 0.000 0.283 2 K C -0.784 175.758 176.600 -0.097 0.000 1.044 2 K CA -0.005 56.244 56.287 -0.062 0.000 0.944 2 K CB 1.543 34.020 32.500 -0.038 0.000 1.012 2 K HN 0.591 nan 8.250 nan 0.000 0.472 3 V N 1.716 121.564 119.914 -0.111 0.000 2.823 3 V HA 0.717 4.837 4.120 0.000 0.000 0.312 3 V C 0.108 176.095 176.094 -0.178 0.000 1.072 3 V CA -0.919 61.284 62.300 -0.162 0.000 0.937 3 V CB 2.221 33.961 31.823 -0.138 0.000 1.013 3 V HN 0.851 nan 8.190 nan 0.000 0.430 4 G N 2.952 111.551 108.800 -0.334 0.000 2.482 4 G HA2 0.780 4.740 3.960 0.000 0.000 0.317 4 G HA3 0.780 4.740 3.960 0.000 0.000 0.317 4 G C -1.260 173.444 174.900 -0.326 0.000 1.241 4 G CA -0.590 44.278 45.100 -0.386 0.000 0.967 4 G HN 0.578 nan 8.290 nan 0.000 0.482 5 I N 1.383 121.900 120.570 -0.088 0.000 2.378 5 I HA 0.238 4.408 4.170 0.000 0.000 0.291 5 I C -0.688 175.507 176.117 0.131 0.000 0.992 5 I CA -0.924 60.392 61.300 0.027 0.000 1.154 5 I CB 2.196 40.299 38.000 0.172 0.000 1.315 5 I HN 0.291 nan 8.210 nan 0.000 0.448 6 N N 4.728 123.513 118.700 0.142 0.000 2.501 6 N HA 0.551 5.291 4.740 0.000 0.000 0.245 6 N C -0.295 175.380 175.510 0.275 0.000 0.974 6 N CA 0.130 53.346 53.050 0.277 0.000 0.941 6 N CB 1.175 39.858 38.487 0.327 0.000 1.122 6 N HN 0.859 nan 8.380 nan 0.000 0.507 7 G N 2.956 111.922 108.800 0.277 0.000 3.055 7 G HA2 -0.200 3.760 3.960 0.000 0.000 0.654 7 G HA3 -0.200 3.760 3.960 0.000 0.000 0.654 7 G C -0.694 174.400 174.900 0.322 0.000 1.134 7 G CA -0.817 44.443 45.100 0.266 0.000 1.049 7 G HN 0.452 nan 8.290 nan 0.000 0.458 8 F N 3.604 123.614 119.950 0.099 0.000 2.733 8 F HA 0.489 5.016 4.527 0.000 0.000 0.344 8 F C 1.266 177.107 175.800 0.068 0.000 1.179 8 F CA -0.260 57.783 58.000 0.071 0.000 1.316 8 F CB -0.106 38.916 39.000 0.037 0.000 1.577 8 F HN 0.605 nan 8.300 nan 0.000 0.591 9 G N 1.270 110.135 108.800 0.108 0.000 2.714 9 G HA2 0.134 4.094 3.960 0.000 0.000 0.197 9 G HA3 0.134 4.094 3.960 0.000 0.000 0.197 9 G C 1.211 176.098 174.900 -0.023 0.000 1.449 9 G CA -0.327 44.797 45.100 0.040 0.000 1.065 9 G HN 0.128 nan 8.290 nan 0.000 0.575 10 R N -0.724 119.789 120.500 0.023 0.000 2.073 10 R HA -0.020 4.320 4.340 0.000 0.000 0.234 10 R C 2.438 178.770 176.300 0.054 0.000 1.134 10 R CA 0.769 56.889 56.100 0.034 0.000 0.952 10 R CB -0.909 29.431 30.300 0.067 0.000 0.850 10 R HN 0.382 nan 8.270 nan 0.000 0.433 11 I N 0.003 120.625 120.570 0.087 0.000 2.353 11 I HA -0.082 4.088 4.170 0.000 0.000 0.248 11 I C 2.378 178.573 176.117 0.129 0.000 1.119 11 I CA 1.357 62.737 61.300 0.134 0.000 1.417 11 I CB -1.752 36.349 38.000 0.169 0.000 1.078 11 I HN 0.197 nan 8.210 nan 0.000 0.421 12 G N 0.941 109.817 108.800 0.126 0.000 2.418 12 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 12 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 12 G C 1.881 176.863 174.900 0.137 0.000 1.158 12 G CA 0.294 45.516 45.100 0.204 0.000 0.771 12 G HN 0.315 nan 8.290 nan 0.000 0.545 13 R N 0.119 120.491 120.500 -0.212 0.000 2.115 13 R HA 0.037 4.378 4.340 0.000 0.000 0.226 13 R C 2.127 178.392 176.300 -0.059 0.000 1.100 13 R CA 0.882 56.716 56.100 -0.444 0.000 0.980 13 R CB -0.197 29.716 30.300 -0.646 0.000 0.875 13 R HN 0.290 nan 8.270 nan 0.000 0.445 14 N N 0.258 118.958 118.700 0.000 0.000 2.416 14 N HA -0.057 4.683 4.740 0.000 0.000 0.177 14 N C 1.714 177.244 175.510 0.034 0.000 1.036 14 N CA 0.672 53.734 53.050 0.021 0.000 0.901 14 N CB 0.318 38.822 38.487 0.029 0.000 0.976 14 N HN 0.015 nan 8.380 nan 0.000 0.444 15 V N 0.853 120.815 119.914 0.080 0.000 2.453 15 V HA -0.162 3.958 4.120 0.000 0.000 0.247 15 V C 1.946 178.073 176.094 0.056 0.000 1.048 15 V CA 1.080 63.404 62.300 0.041 0.000 1.049 15 V CB -0.565 31.307 31.823 0.081 0.000 0.672 15 V HN 0.138 nan 8.190 nan 0.000 0.457 16 F N 1.242 121.217 119.950 0.041 0.000 2.075 16 F HA -0.178 4.349 4.527 -0.000 0.000 0.297 16 F C 2.619 178.420 175.800 0.003 0.000 1.113 16 F CA 1.812 59.859 58.000 0.078 0.000 1.218 16 F CB -0.235 38.917 39.000 0.254 0.000 0.984 16 F HN -0.048 nan 8.300 nan 0.000 0.472 17 R N 0.035 120.666 120.500 0.218 0.000 2.083 17 R HA -0.183 4.157 4.340 0.000 0.000 0.237 17 R C 2.399 178.663 176.300 -0.060 0.000 1.137 17 R CA 1.412 57.565 56.100 0.088 0.000 0.951 17 R CB -0.966 29.365 30.300 0.051 0.000 0.851 17 R HN 0.401 nan 8.270 nan 0.000 0.434 18 A N 1.026 123.747 122.820 -0.165 0.000 1.969 18 A HA -0.057 4.263 4.320 0.000 0.000 0.218 18 A C 2.312 179.711 177.584 -0.308 0.000 1.169 18 A CA 1.496 53.281 52.037 -0.420 0.000 0.635 18 A CB -0.463 18.007 19.000 -0.883 0.000 0.810 18 A HN 0.408 nan 8.150 nan 0.000 0.445 19 A N -0.181 122.487 122.820 -0.253 0.000 2.019 19 A HA 0.002 4.322 4.320 0.000 0.000 0.219 19 A C 2.059 179.499 177.584 -0.240 0.000 1.164 19 A CA 1.256 53.139 52.037 -0.256 0.000 0.644 19 A CB -0.549 18.264 19.000 -0.312 0.000 0.805 19 A HN 0.484 nan 8.150 nan 0.000 0.449 20 L N -0.835 120.250 121.223 -0.230 0.000 2.079 20 L HA -0.188 4.152 4.340 0.000 0.000 0.210 20 L C 1.404 178.217 176.870 -0.095 0.000 1.081 20 L CA 1.710 56.452 54.840 -0.162 0.000 0.752 20 L CB -0.298 41.704 42.059 -0.094 0.000 0.896 20 L HN 0.382 nan 8.230 nan 0.000 0.433 21 K N -1.126 119.231 120.400 -0.071 0.000 2.570 21 K HA 0.160 4.480 4.320 0.000 0.000 0.210 21 K C -0.021 176.557 176.600 -0.035 0.000 1.048 21 K CA -0.051 56.216 56.287 -0.033 0.000 1.167 21 K CB -0.244 32.261 32.500 0.007 0.000 0.892 21 K HN -0.014 nan 8.250 nan 0.000 0.480 22 N N 1.632 120.292 118.700 -0.066 0.000 2.442 22 N HA 0.206 4.946 4.740 0.000 0.000 0.274 22 N C -1.978 173.494 175.510 -0.063 0.000 1.002 22 N CA -1.899 51.116 53.050 -0.058 0.000 0.910 22 N CB 1.818 40.260 38.487 -0.075 0.000 1.244 22 N HN -0.102 nan 8.380 nan 0.000 0.492 23 P HA -0.012 nan 4.420 nan 0.000 0.222 23 P C 0.273 177.545 177.300 -0.045 0.000 1.153 23 P CA 0.861 63.935 63.100 -0.042 0.000 0.798 23 P CB 0.756 32.439 31.700 -0.028 0.000 0.796 24 D N 1.010 121.383 120.400 -0.045 0.000 2.123 24 D HA -0.027 4.613 4.640 0.000 0.000 0.200 24 D C 1.575 177.840 176.300 -0.058 0.000 0.976 24 D CA 0.753 54.725 54.000 -0.045 0.000 0.831 24 D CB -0.083 40.694 40.800 -0.039 0.000 0.974 24 D HN 0.363 nan 8.370 nan 0.000 0.469 25 I N -1.639 118.887 120.570 -0.073 0.000 2.918 25 I HA 0.457 4.627 4.170 0.000 0.000 0.316 25 I C -0.359 175.697 176.117 -0.102 0.000 1.001 25 I CA -0.761 60.486 61.300 -0.088 0.000 1.142 25 I CB 1.982 39.922 38.000 -0.101 0.000 1.356 25 I HN -0.273 nan 8.210 nan 0.000 0.524 26 E N 3.360 123.496 120.200 -0.106 0.000 2.313 26 E HA 0.341 4.691 4.350 0.000 0.000 0.280 26 E C -1.954 174.578 176.600 -0.113 0.000 0.898 26 E CA -0.680 55.652 56.400 -0.113 0.000 0.803 26 E CB 2.294 31.949 29.700 -0.076 0.000 1.286 26 E HN 0.615 nan 8.360 nan 0.000 0.401 27 V N 4.976 124.795 119.914 -0.159 0.000 2.488 27 V HA 0.085 4.205 4.120 0.000 0.000 0.277 27 V C 1.136 177.222 176.094 -0.013 0.000 1.046 27 V CA 0.245 62.485 62.300 -0.100 0.000 0.986 27 V CB 1.077 32.801 31.823 -0.164 0.000 0.989 27 V HN 0.668 nan 8.190 nan 0.000 0.475 28 V N 1.793 121.718 119.914 0.018 0.000 3.548 28 V HA 0.814 4.935 4.120 0.000 0.000 0.279 28 V C 0.410 176.552 176.094 0.081 0.000 1.446 28 V CA 0.588 62.916 62.300 0.048 0.000 1.023 28 V CB 0.287 32.127 31.823 0.030 0.000 0.820 28 V HN 0.941 nan 8.190 nan 0.000 0.438 29 A N 0.520 123.397 122.820 0.095 0.000 2.589 29 A HA 0.840 5.160 4.320 0.000 0.000 0.296 29 A C -0.981 176.670 177.584 0.111 0.000 1.062 29 A CA 0.034 52.148 52.037 0.129 0.000 0.686 29 A CB 1.992 21.145 19.000 0.254 0.000 1.282 29 A HN 1.498 nan 8.150 nan 0.000 0.404 30 V N -0.549 119.382 119.914 0.029 0.000 2.876 30 V HA 0.924 5.044 4.120 0.000 0.000 0.312 30 V C -0.882 175.224 176.094 0.020 0.000 1.085 30 V CA -0.866 61.396 62.300 -0.064 0.000 0.945 30 V CB 1.907 33.394 31.823 -0.560 0.000 1.017 30 V HN 1.116 nan 8.190 nan 0.000 0.428 31 N N 1.349 120.116 118.700 0.111 0.000 2.295 31 N HA 0.723 5.463 4.740 0.000 0.000 0.293 31 N C -1.410 174.177 175.510 0.128 0.000 1.040 31 N CA -0.102 53.015 53.050 0.111 0.000 0.840 31 N CB 2.359 40.947 38.487 0.168 0.000 1.468 31 N HN 1.131 nan 8.380 nan 0.000 0.478 32 D N 0.071 120.530 120.400 0.099 0.000 2.639 32 D HA 0.367 5.007 4.640 0.000 0.000 0.271 32 D C 0.137 176.499 176.300 0.104 0.000 1.254 32 D CA -0.416 53.666 54.000 0.136 0.000 0.810 32 D CB 1.443 42.348 40.800 0.176 0.000 1.351 32 D HN 0.352 nan 8.370 nan 0.000 0.427 33 T N -0.435 114.184 114.554 0.108 0.000 2.951 33 T HA 0.214 4.564 4.350 0.000 0.000 0.268 33 T C 1.053 175.795 174.700 0.070 0.000 1.073 33 T CA 0.775 62.924 62.100 0.082 0.000 1.134 33 T CB -0.250 68.665 68.868 0.078 0.000 0.884 33 T HN 0.394 nan 8.240 nan 0.000 0.479 37 A N 0.115 122.955 122.820 0.034 0.000 1.902 37 A HA -0.051 4.269 4.320 0.000 0.000 0.217 37 A C 1.941 179.558 177.584 0.055 0.000 1.181 37 A CA 2.112 54.168 52.037 0.032 0.000 0.623 37 A CB -0.743 18.266 19.000 0.015 0.000 0.818 37 A HN 0.711 nan 8.150 nan 0.000 0.443 38 N N -0.939 117.793 118.700 0.053 0.000 2.166 38 N HA -0.121 4.619 4.740 0.000 0.000 0.186 38 N C 1.588 177.159 175.510 0.101 0.000 1.019 38 N CA 1.658 54.748 53.050 0.067 0.000 0.856 38 N CB -0.177 38.336 38.487 0.043 0.000 0.993 38 N HN 0.486 nan 8.380 nan 0.000 0.426 39 T N 1.681 116.291 114.554 0.094 0.000 2.770 39 T HA 0.020 4.370 4.350 0.000 0.000 0.263 39 T C 2.050 176.849 174.700 0.166 0.000 1.039 39 T CA 0.517 62.691 62.100 0.124 0.000 1.142 39 T CB -0.151 68.773 68.868 0.094 0.000 0.868 39 T HN 0.134 nan 8.240 nan 0.000 0.435 40 L N 0.865 122.182 121.223 0.156 0.000 2.079 40 L HA -0.133 4.207 4.340 0.000 0.000 0.210 40 L C 3.042 180.028 176.870 0.195 0.000 1.081 40 L CA 1.387 56.361 54.840 0.224 0.000 0.752 40 L CB -0.746 41.449 42.059 0.227 0.000 0.896 40 L HN 0.267 nan 8.230 nan 0.000 0.433 41 A N -0.717 122.186 122.820 0.137 0.000 1.898 41 A HA -0.272 4.048 4.320 0.000 0.000 0.216 41 A C 2.088 179.731 177.584 0.100 0.000 1.181 41 A CA 1.725 53.818 52.037 0.093 0.000 0.620 41 A CB -0.756 18.291 19.000 0.078 0.000 0.819 41 A HN 0.488 nan 8.150 nan 0.000 0.442 42 H N 0.051 119.168 119.070 0.080 0.000 2.353 42 H HA 0.008 4.564 4.556 0.000 0.000 0.300 42 H C 1.665 177.077 175.328 0.139 0.000 1.090 42 H CA 1.984 58.117 56.048 0.142 0.000 1.327 42 H CB -0.199 29.652 29.762 0.149 0.000 1.383 42 H HN 0.360 nan 8.280 nan 0.000 0.508 43 L N -0.481 120.791 121.223 0.083 0.000 2.291 43 L HA -0.071 4.269 4.340 0.000 0.000 0.214 43 L C 2.174 178.981 176.870 -0.105 0.000 1.120 43 L CA 0.349 55.183 54.840 -0.010 0.000 0.799 43 L CB -0.232 41.843 42.059 0.026 0.000 0.925 43 L HN 0.299 nan 8.230 nan 0.000 0.446 44 L N 0.117 121.272 121.223 -0.113 0.000 2.072 44 L HA -0.141 4.199 4.340 0.000 0.000 0.205 44 L C 2.480 179.251 176.870 -0.165 0.000 1.079 44 L CA 1.771 56.509 54.840 -0.169 0.000 0.752 44 L CB -0.547 41.441 42.059 -0.118 0.000 0.906 44 L HN 0.076 nan 8.230 nan 0.000 0.436 45 K N -1.379 118.880 120.400 -0.235 0.000 2.025 45 K HA -0.121 4.199 4.320 0.000 0.000 0.207 45 K C -0.304 175.962 176.600 -0.557 0.000 1.049 45 K CA 0.916 56.941 56.287 -0.437 0.000 0.933 45 K CB -0.054 32.056 32.500 -0.649 0.000 0.714 45 K HN 0.229 nan 8.250 nan 0.000 0.438 46 Y N 0.769 120.950 120.300 -0.199 0.000 2.331 46 Y HA 0.262 4.812 4.550 -0.000 0.000 0.338 46 Y C -0.439 175.386 175.900 -0.126 0.000 0.976 46 Y CA -1.152 56.841 58.100 -0.177 0.000 1.137 46 Y CB 1.329 39.619 38.460 -0.282 0.000 1.172 46 Y HN -0.043 nan 8.280 nan 0.000 0.478 47 D N 1.225 121.672 120.400 0.077 0.000 2.593 47 D HA 0.193 4.833 4.640 0.000 0.000 0.251 47 D C 0.105 176.427 176.300 0.036 0.000 1.140 47 D CA -0.166 53.864 54.000 0.050 0.000 0.855 47 D CB 2.003 42.847 40.800 0.074 0.000 1.267 47 D HN 0.542 nan 8.370 nan 0.000 0.532 48 S N 1.662 117.370 115.700 0.013 0.000 2.442 48 S HA -0.077 4.393 4.470 0.000 0.000 0.236 48 S C 1.729 176.291 174.600 -0.064 0.000 1.007 48 S CA 0.551 58.746 58.200 -0.009 0.000 0.965 48 S CB 0.415 63.616 63.200 0.001 0.000 0.773 48 S HN 0.461 nan 8.310 nan 0.000 0.504 49 V N -0.073 119.757 119.914 -0.140 0.000 3.048 49 V HA 0.098 4.218 4.120 0.000 0.000 0.241 49 V C 1.361 177.234 176.094 -0.368 0.000 1.129 49 V CA 0.679 62.792 62.300 -0.310 0.000 1.128 49 V CB -0.191 31.326 31.823 -0.510 0.000 0.849 49 V HN 0.483 nan 8.190 nan 0.000 0.475 50 H N 0.024 119.094 119.070 -0.000 0.000 2.652 50 H HA 0.479 5.035 4.556 -0.000 0.000 0.274 50 H C 1.199 176.530 175.328 0.004 0.000 1.021 50 H CA 0.886 56.935 56.048 0.001 0.000 1.187 50 H CB 0.837 30.605 29.762 0.009 0.000 1.505 50 H HN 0.460 nan 8.280 nan 0.000 0.530 51 G N 1.619 110.474 108.800 0.093 0.000 2.728 51 G HA2 -0.241 3.719 3.960 0.000 0.000 0.294 51 G HA3 -0.241 3.719 3.960 0.000 0.000 0.294 51 G C -0.737 174.199 174.900 0.060 0.000 1.342 51 G CA -0.952 44.192 45.100 0.072 0.000 0.866 51 G HN 0.234 nan 8.290 nan 0.000 0.534 52 R N -0.950 119.578 120.500 0.047 0.000 2.590 52 R HA 0.463 4.803 4.340 0.000 0.000 0.274 52 R C 0.698 176.972 176.300 -0.043 0.000 1.061 52 R CA -0.449 55.635 56.100 -0.026 0.000 1.081 52 R CB 0.373 30.666 30.300 -0.011 0.000 0.984 52 R HN 0.769 nan 8.270 nan 0.000 0.448 53 L N 4.020 125.183 121.223 -0.099 0.000 2.361 53 L HA 0.120 4.460 4.340 0.000 0.000 0.278 53 L C -0.355 176.491 176.870 -0.041 0.000 1.113 53 L CA -0.169 54.642 54.840 -0.049 0.000 0.849 53 L CB 0.456 42.482 42.059 -0.054 0.000 1.155 53 L HN 0.662 nan 8.230 nan 0.000 0.452 54 D N 5.306 125.701 120.400 -0.009 0.000 2.551 54 D HA 0.445 5.085 4.640 0.000 0.000 0.223 54 D C -0.417 175.885 176.300 0.004 0.000 1.144 54 D CA 0.077 54.074 54.000 -0.004 0.000 1.025 54 D CB 0.166 40.968 40.800 0.004 0.000 1.085 54 D HN 0.661 nan 8.370 nan 0.000 0.506 55 A N 1.480 124.299 122.820 -0.002 0.000 2.599 55 A HA 0.395 4.715 4.320 0.000 0.000 0.294 55 A C -0.975 176.611 177.584 0.003 0.000 1.055 55 A CA -0.993 51.053 52.037 0.014 0.000 0.683 55 A CB 0.998 20.025 19.000 0.045 0.000 1.278 55 A HN 0.280 nan 8.150 nan 0.000 0.412 56 E N 0.746 120.954 120.200 0.013 0.000 2.257 56 E HA 0.487 4.837 4.350 0.000 0.000 0.278 56 E C -0.987 175.623 176.600 0.017 0.000 1.049 56 E CA -0.081 56.324 56.400 0.009 0.000 0.876 56 E CB 0.715 30.425 29.700 0.017 0.000 1.035 56 E HN 0.447 nan 8.360 nan 0.000 0.419 57 V N 4.024 123.937 119.914 -0.002 0.000 2.604 57 V HA 0.536 4.656 4.120 0.000 0.000 0.305 57 V C -0.395 175.707 176.094 0.012 0.000 1.043 57 V CA -0.518 61.785 62.300 0.005 0.000 0.888 57 V CB 1.673 33.478 31.823 -0.030 0.000 0.995 57 V HN 0.824 nan 8.190 nan 0.000 0.429 58 S N 2.726 118.440 115.700 0.025 0.000 2.615 58 S HA 0.769 5.239 4.470 0.000 0.000 0.269 58 S C -1.297 173.322 174.600 0.031 0.000 1.161 58 S CA -0.851 57.368 58.200 0.032 0.000 0.817 58 S CB 1.846 65.065 63.200 0.031 0.000 1.131 58 S HN 0.394 nan 8.310 nan 0.000 0.467 59 V N 2.158 122.092 119.914 0.033 0.000 2.398 59 V HA 0.606 4.726 4.120 0.000 0.000 0.286 59 V C -0.652 175.456 176.094 0.024 0.000 1.026 59 V CA -0.529 61.788 62.300 0.028 0.000 0.868 59 V CB 1.241 33.083 31.823 0.033 0.000 0.982 59 V HN 0.916 nan 8.190 nan 0.000 0.443 60 N N 3.923 122.635 118.700 0.019 0.000 2.626 60 N HA 0.586 5.326 4.740 0.000 0.000 0.249 60 N C 0.397 175.915 175.510 0.013 0.000 1.021 60 N CA 0.976 54.036 53.050 0.017 0.000 0.886 60 N CB 1.272 39.770 38.487 0.018 0.000 1.149 60 N HN 0.948 nan 8.380 nan 0.000 0.517 61 G N 3.574 112.381 108.800 0.013 0.000 2.559 61 G HA2 -0.371 3.589 3.960 0.000 0.000 0.282 61 G HA3 -0.371 3.589 3.960 0.000 0.000 0.282 61 G C 0.476 175.381 174.900 0.008 0.000 1.177 61 G CA 0.316 45.421 45.100 0.009 0.000 0.960 61 G HN 0.641 nan 8.290 nan 0.000 0.540 62 N N 1.468 120.171 118.700 0.005 0.000 2.236 62 N HA 0.081 4.821 4.740 0.000 0.000 0.196 62 N C 0.457 175.966 175.510 -0.002 0.000 1.114 62 N CA 0.298 53.349 53.050 0.002 0.000 0.859 62 N CB 0.024 38.510 38.487 -0.002 0.000 0.982 62 N HN 0.655 nan 8.380 nan 0.000 0.493 63 N N -0.003 118.697 118.700 0.001 0.000 2.477 63 N HA 0.373 5.113 4.740 0.000 0.000 0.284 63 N C -1.067 174.444 175.510 0.001 0.000 1.182 63 N CA -0.611 52.438 53.050 -0.002 0.000 0.949 63 N CB 1.994 40.484 38.487 0.005 0.000 1.204 63 N HN -0.029 nan 8.380 nan 0.000 0.526 64 L N 1.129 122.347 121.223 -0.007 0.000 2.344 64 L HA 0.619 4.959 4.340 0.000 0.000 0.272 64 L C -0.797 176.087 176.870 0.024 0.000 1.035 64 L CA -0.919 53.920 54.840 -0.002 0.000 0.807 64 L CB 1.605 43.639 42.059 -0.042 0.000 1.237 64 L HN 0.216 nan 8.230 nan 0.000 0.442 65 V N 2.659 122.594 119.914 0.035 0.000 2.577 65 V HA 0.439 4.559 4.120 0.000 0.000 0.303 65 V C -0.574 175.559 176.094 0.065 0.000 1.042 65 V CA -0.591 61.739 62.300 0.049 0.000 0.872 65 V CB 2.221 34.066 31.823 0.037 0.000 0.998 65 V HN 0.401 nan 8.190 nan 0.000 0.423 66 V N 4.611 124.584 119.914 0.098 0.000 2.445 66 V HA 0.492 4.612 4.120 0.000 0.000 0.283 66 V C 0.011 176.162 176.094 0.095 0.000 1.014 66 V CA -0.695 61.679 62.300 0.124 0.000 0.852 66 V CB 1.374 33.352 31.823 0.259 0.000 1.021 66 V HN 0.971 nan 8.190 nan 0.000 0.435 67 N N 4.224 122.961 118.700 0.062 0.000 2.727 67 N HA -0.202 4.538 4.740 0.000 0.000 0.251 67 N C 1.187 176.718 175.510 0.035 0.000 1.040 67 N CA 1.755 54.830 53.050 0.041 0.000 0.712 67 N CB -1.005 37.504 38.487 0.037 0.000 0.912 67 N HN 1.453 nan 8.380 nan 0.000 0.545 68 G N -1.134 107.687 108.800 0.034 0.000 2.498 68 G HA2 -0.391 3.569 3.960 0.000 0.000 0.229 68 G HA3 -0.391 3.569 3.960 0.000 0.000 0.229 68 G C 0.112 175.032 174.900 0.032 0.000 1.156 68 G CA 0.761 45.878 45.100 0.028 0.000 0.680 68 G HN 0.534 nan 8.290 nan 0.000 0.512 69 K N 1.671 122.095 120.400 0.040 0.000 2.412 69 K HA 0.437 4.757 4.320 0.000 0.000 0.281 69 K C 0.071 176.706 176.600 0.058 0.000 1.027 69 K CA 0.036 56.350 56.287 0.044 0.000 0.989 69 K CB 1.192 33.719 32.500 0.044 0.000 0.935 69 K HN 0.447 nan 8.250 nan 0.000 0.475 70 E N 3.884 124.112 120.200 0.047 0.000 2.146 70 E HA 0.150 4.500 4.350 0.000 0.000 0.282 70 E C -0.707 175.925 176.600 0.053 0.000 0.989 70 E CA -0.660 55.767 56.400 0.045 0.000 0.799 70 E CB 0.632 30.351 29.700 0.031 0.000 1.088 70 E HN 0.334 nan 8.360 nan 0.000 0.397 71 I N 5.670 126.275 120.570 0.058 0.000 2.359 71 I HA 0.272 4.442 4.170 0.000 0.000 0.294 71 I C 0.258 176.388 176.117 0.021 0.000 0.987 71 I CA -0.749 60.588 61.300 0.062 0.000 1.225 71 I CB 1.014 39.068 38.000 0.090 0.000 1.366 71 I HN 0.587 nan 8.210 nan 0.000 0.466 72 I N 6.096 126.684 120.570 0.030 0.000 2.452 72 I HA 0.131 4.301 4.170 0.000 0.000 0.287 72 I C 0.026 176.141 176.117 -0.004 0.000 1.079 72 I CA -0.186 61.125 61.300 0.018 0.000 1.387 72 I CB 0.952 38.975 38.000 0.039 0.000 1.404 72 I HN 0.202 nan 8.210 nan 0.000 0.522 73 V N 7.919 127.817 119.914 -0.026 0.000 2.370 73 V HA 0.378 4.498 4.120 0.000 0.000 0.283 73 V C 0.079 176.154 176.094 -0.032 0.000 1.023 73 V CA -0.628 61.643 62.300 -0.049 0.000 0.857 73 V CB 1.256 33.043 31.823 -0.059 0.000 0.985 73 V HN 0.729 nan 8.190 nan 0.000 0.443 74 K N 3.503 123.884 120.400 -0.032 0.000 2.352 74 K HA 0.959 5.279 4.320 0.000 0.000 0.240 74 K C -0.683 175.904 176.600 -0.023 0.000 1.017 74 K CA -1.053 55.209 56.287 -0.042 0.000 0.851 74 K CB 2.606 35.051 32.500 -0.091 0.000 1.261 74 K HN 0.540 nan 8.250 nan 0.000 0.451 75 A N 1.746 124.551 122.820 -0.025 0.000 3.216 75 A HA 0.243 4.563 4.320 0.000 0.000 0.321 75 A C -1.160 176.420 177.584 -0.007 0.000 1.042 75 A CA -0.661 51.377 52.037 0.001 0.000 0.838 75 A CB 0.227 19.233 19.000 0.010 0.000 1.136 75 A HN 0.551 nan 8.150 nan 0.000 0.483 76 E N 0.882 121.071 120.200 -0.018 0.000 2.129 76 E HA 0.307 4.657 4.350 0.000 0.000 0.268 76 E C 0.410 177.023 176.600 0.022 0.000 0.900 76 E CA -0.589 55.792 56.400 -0.030 0.000 0.755 76 E CB 1.524 31.163 29.700 -0.103 0.000 1.117 76 E HN 0.542 nan 8.360 nan 0.000 0.410 77 R N 0.839 121.368 120.500 0.048 0.000 2.193 77 R HA -0.042 4.298 4.340 0.000 0.000 0.213 77 R C 0.144 176.520 176.300 0.126 0.000 1.055 77 R CA 0.533 56.704 56.100 0.120 0.000 0.995 77 R CB 0.307 30.671 30.300 0.106 0.000 0.893 77 R HN 0.310 nan 8.270 nan 0.000 0.459 78 D N 1.030 121.439 120.400 0.015 0.000 2.412 78 D HA 0.094 4.734 4.640 0.000 0.000 0.224 78 D C -1.600 174.593 176.300 -0.179 0.000 1.093 78 D CA -2.638 51.325 54.000 -0.061 0.000 0.850 78 D CB 1.492 42.263 40.800 -0.049 0.000 1.046 78 D HN -0.110 nan 8.370 nan 0.000 0.507 79 P HA -0.176 nan 4.420 nan 0.000 0.222 79 P C 0.829 177.928 177.300 -0.335 0.000 1.142 79 P CA 0.862 63.708 63.100 -0.423 0.000 0.788 79 P CB 0.479 31.623 31.700 -0.926 0.000 0.767 80 E N -0.113 119.929 120.200 -0.264 0.000 2.268 80 E HA -0.115 4.235 4.350 0.000 0.000 0.195 80 E C 0.933 177.430 176.600 -0.171 0.000 0.995 80 E CA 0.748 57.038 56.400 -0.184 0.000 0.836 80 E CB -0.427 29.195 29.700 -0.130 0.000 0.763 80 E HN 0.525 nan 8.360 nan 0.000 0.491 81 N N -0.196 118.391 118.700 -0.189 0.000 2.268 81 N HA 0.101 4.841 4.740 0.000 0.000 0.204 81 N C 0.998 176.344 175.510 -0.274 0.000 1.124 81 N CA -0.170 52.770 53.050 -0.184 0.000 0.838 81 N CB 0.424 38.831 38.487 -0.134 0.000 0.994 81 N HN 0.031 nan 8.380 nan 0.000 0.489 82 L N 0.635 121.598 121.223 -0.434 0.000 2.376 82 L HA 0.106 4.446 4.340 0.000 0.000 0.219 82 L C 0.985 177.426 176.870 -0.715 0.000 1.133 82 L CA -0.021 54.368 54.840 -0.752 0.000 0.816 82 L CB -0.351 40.893 42.059 -1.359 0.000 0.933 82 L HN 0.177 nan 8.230 nan 0.000 0.449 83 A N -0.809 121.749 122.820 -0.438 0.000 2.560 83 A HA -0.239 4.081 4.320 0.000 0.000 0.299 83 A C 0.889 178.420 177.584 -0.089 0.000 1.484 83 A CA 0.933 52.847 52.037 -0.204 0.000 0.749 83 A CB -2.292 16.624 19.000 -0.140 0.000 1.072 83 A HN 0.651 nan 8.150 nan 0.000 0.426 84 W N -0.585 120.722 121.300 0.012 0.000 2.335 84 W HA -0.050 4.610 4.660 0.000 0.000 0.311 84 W C 2.324 178.842 176.519 -0.001 0.000 1.213 84 W CA 1.021 58.371 57.345 0.008 0.000 1.274 84 W CB -0.467 29.003 29.460 0.016 0.000 1.148 84 W HN 0.706 nan 8.180 nan 0.000 0.498 85 G N 0.431 109.379 108.800 0.247 0.000 2.442 85 G HA2 -0.274 3.686 3.960 0.000 0.000 0.219 85 G HA3 -0.274 3.686 3.960 0.000 0.000 0.219 85 G C 1.200 176.151 174.900 0.085 0.000 1.141 85 G CA 1.200 46.379 45.100 0.131 0.000 0.763 85 G HN 0.316 nan 8.290 nan 0.000 0.554 86 E N 0.256 120.494 120.200 0.064 0.000 2.118 86 E HA -0.137 4.213 4.350 0.000 0.000 0.195 86 E C 2.350 178.978 176.600 0.048 0.000 0.992 86 E CA 1.181 57.604 56.400 0.038 0.000 0.804 86 E CB -0.224 29.485 29.700 0.013 0.000 0.741 86 E HN 0.777 nan 8.360 nan 0.000 0.458 87 I N -3.595 117.021 120.570 0.077 0.000 3.875 87 I HA 0.341 4.511 4.170 0.000 0.000 0.329 87 I C 1.138 177.303 176.117 0.080 0.000 1.295 87 I CA 0.436 61.784 61.300 0.080 0.000 1.129 87 I CB 0.176 38.236 38.000 0.101 0.000 1.008 87 I HN 0.091 nan 8.210 nan 0.000 0.413 88 G N 1.791 110.638 108.800 0.079 0.000 2.148 88 G HA2 -0.229 3.731 3.960 0.000 0.000 0.254 88 G HA3 -0.229 3.731 3.960 0.000 0.000 0.254 88 G C 0.194 175.120 174.900 0.044 0.000 0.981 88 G CA 0.166 45.299 45.100 0.054 0.000 0.670 88 G HN 0.303 nan 8.290 nan 0.000 0.528 89 V N 1.504 121.465 119.914 0.077 0.000 2.450 89 V HA 0.122 4.242 4.120 0.000 0.000 0.281 89 V C 1.392 177.448 176.094 -0.062 0.000 1.019 89 V CA 0.688 62.981 62.300 -0.011 0.000 1.062 89 V CB 0.958 32.754 31.823 -0.045 0.000 0.979 89 V HN 0.346 nan 8.190 nan 0.000 0.477 90 D N 3.983 124.332 120.400 -0.084 0.000 2.144 90 D HA 0.127 4.767 4.640 0.000 0.000 0.207 90 D C 0.581 176.806 176.300 -0.124 0.000 0.970 90 D CA 1.311 55.265 54.000 -0.077 0.000 0.853 90 D CB 0.546 41.312 40.800 -0.057 0.000 1.007 90 D HN 0.430 nan 8.370 nan 0.000 0.469 91 I N 1.109 121.575 120.570 -0.173 0.000 2.474 91 I HA 0.224 4.394 4.170 0.000 0.000 0.294 91 I C -0.614 175.299 176.117 -0.340 0.000 1.005 91 I CA -0.780 60.399 61.300 -0.201 0.000 1.113 91 I CB 2.921 40.835 38.000 -0.144 0.000 1.289 91 I HN -0.354 nan 8.210 nan 0.000 0.436 92 V N 6.424 126.101 119.914 -0.396 0.000 2.495 92 V HA 0.329 4.449 4.120 0.000 0.000 0.298 92 V C -0.130 175.753 176.094 -0.351 0.000 1.031 92 V CA -0.732 61.218 62.300 -0.584 0.000 0.871 92 V CB 2.174 33.467 31.823 -0.883 0.000 0.988 92 V HN 0.382 nan 8.190 nan 0.000 0.432 93 V N 3.889 123.635 119.914 -0.280 0.000 2.334 93 V HA 0.287 4.407 4.120 0.000 0.000 0.267 93 V C 0.212 176.268 176.094 -0.063 0.000 1.040 93 V CA -0.467 61.764 62.300 -0.115 0.000 0.866 93 V CB 1.258 33.054 31.823 -0.046 0.000 1.019 93 V HN 0.927 nan 8.190 nan 0.000 0.468 94 E N 4.286 124.479 120.200 -0.012 0.000 1.941 94 E HA 0.195 4.545 4.350 0.000 0.000 0.275 94 E C 0.590 177.296 176.600 0.177 0.000 1.113 94 E CA -0.077 56.391 56.400 0.114 0.000 0.878 94 E CB 0.431 30.250 29.700 0.199 0.000 1.070 94 E HN 0.654 nan 8.360 nan 0.000 0.399 95 S N 1.427 117.243 115.700 0.192 0.000 2.751 95 S HA 0.058 4.528 4.470 0.000 0.000 0.247 95 S C 0.944 175.651 174.600 0.179 0.000 1.103 95 S CA -0.007 58.302 58.200 0.182 0.000 1.090 95 S CB -0.094 63.212 63.200 0.177 0.000 0.928 95 S HN 0.419 nan 8.310 nan 0.000 0.502 96 T N -2.581 112.097 114.554 0.206 0.000 3.054 96 T HA 0.419 4.769 4.350 0.000 0.000 0.259 96 T C 1.836 176.562 174.700 0.043 0.000 1.092 96 T CA 0.918 63.108 62.100 0.150 0.000 1.121 96 T CB -0.488 68.496 68.868 0.194 0.000 0.912 96 T HN 1.323 nan 8.240 nan 0.000 0.489 97 G N 1.828 110.652 108.800 0.039 0.000 2.199 97 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 97 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 97 G C 1.174 176.009 174.900 -0.108 0.000 0.982 97 G CA 0.343 45.436 45.100 -0.012 0.000 0.632 97 G HN 0.558 nan 8.290 nan 0.000 0.529 98 R N -0.803 119.528 120.500 -0.281 0.000 2.206 98 R HA 0.272 4.612 4.340 0.000 0.000 0.198 98 R C 0.417 176.364 176.300 -0.589 0.000 0.986 98 R CA 0.691 56.458 56.100 -0.556 0.000 1.029 98 R CB 0.119 29.864 30.300 -0.926 0.000 0.966 98 R HN 0.412 nan 8.270 nan 0.000 0.487 99 F N 1.520 121.523 119.950 0.089 0.000 2.578 99 F HA 0.218 4.745 4.527 -0.000 0.000 0.314 99 F C 1.101 176.958 175.800 0.096 0.000 1.225 99 F CA -0.510 57.545 58.000 0.090 0.000 1.215 99 F CB 0.552 39.621 39.000 0.114 0.000 1.448 99 F HN -0.109 nan 8.300 nan 0.000 0.548 100 T N -3.315 111.332 114.554 0.155 0.000 3.081 100 T HA 0.136 4.486 4.350 0.000 0.000 0.250 100 T C 0.709 175.478 174.700 0.114 0.000 1.100 100 T CA -0.104 62.071 62.100 0.125 0.000 1.038 100 T CB -0.000 68.911 68.868 0.073 0.000 0.962 100 T HN 0.157 nan 8.240 nan 0.000 0.516 101 K N 1.534 122.008 120.400 0.124 0.000 2.205 101 K HA 0.348 4.668 4.320 0.000 0.000 0.279 101 K C 1.227 177.896 176.600 0.115 0.000 1.027 101 K CA -0.660 55.688 56.287 0.101 0.000 0.932 101 K CB 1.426 33.980 32.500 0.090 0.000 1.032 101 K HN 0.016 nan 8.250 nan 0.000 0.466 102 R N 2.432 122.989 120.500 0.094 0.000 2.103 102 R HA -0.192 4.148 4.340 0.000 0.000 0.242 102 R C 1.443 177.797 176.300 0.091 0.000 1.142 102 R CA 1.993 58.151 56.100 0.097 0.000 0.960 102 R CB 0.095 30.445 30.300 0.083 0.000 0.858 102 R HN 0.668 nan 8.270 nan 0.000 0.439 103 E N 0.462 120.708 120.200 0.077 0.000 2.209 103 E HA -0.216 4.134 4.350 0.000 0.000 0.196 103 E C 1.084 177.719 176.600 0.059 0.000 0.993 103 E CA 1.293 57.730 56.400 0.062 0.000 0.819 103 E CB -0.317 29.416 29.700 0.054 0.000 0.745 103 E HN 0.484 nan 8.360 nan 0.000 0.477 104 D N 1.168 121.624 120.400 0.094 0.000 2.149 104 D HA 0.082 4.722 4.640 0.000 0.000 0.206 104 D C 1.985 178.303 176.300 0.029 0.000 0.967 104 D CA 1.558 55.621 54.000 0.105 0.000 0.848 104 D CB -0.227 40.743 40.800 0.283 0.000 0.998 104 D HN 0.255 nan 8.370 nan 0.000 0.474 105 A N 1.239 124.137 122.820 0.130 0.000 1.972 105 A HA -0.022 4.298 4.320 0.000 0.000 0.219 105 A C 2.212 179.878 177.584 0.137 0.000 1.169 105 A CA 1.794 53.941 52.037 0.183 0.000 0.635 105 A CB -0.499 18.639 19.000 0.230 0.000 0.810 105 A HN 0.216 nan 8.150 nan 0.000 0.446 106 A N -0.186 122.685 122.820 0.085 0.000 2.172 106 A HA -0.079 4.241 4.320 0.000 0.000 0.216 106 A C 1.927 179.524 177.584 0.022 0.000 1.154 106 A CA 1.447 53.531 52.037 0.078 0.000 0.701 106 A CB -0.383 18.662 19.000 0.075 0.000 0.789 106 A HN 0.576 nan 8.150 nan 0.000 0.465 107 K N -0.713 119.636 120.400 -0.085 0.000 2.209 107 K HA -0.144 4.176 4.320 0.000 0.000 0.204 107 K C 1.602 178.140 176.600 -0.103 0.000 1.048 107 K CA 1.313 57.508 56.287 -0.152 0.000 0.940 107 K CB -0.284 32.038 32.500 -0.297 0.000 0.729 107 K HN 0.625 nan 8.250 nan 0.000 0.451 108 H N 0.660 119.786 119.070 0.093 0.000 2.423 108 H HA -0.035 4.521 4.556 0.000 0.000 0.297 108 H C 2.109 177.567 175.328 0.216 0.000 1.075 108 H CA 0.962 57.168 56.048 0.264 0.000 1.342 108 H CB -0.038 29.883 29.762 0.264 0.000 1.395 108 H HN 0.159 nan 8.280 nan 0.000 0.530 109 L N 0.482 121.831 121.223 0.210 0.000 2.109 109 L HA -0.115 4.225 4.340 0.000 0.000 0.207 109 L C 2.264 179.186 176.870 0.086 0.000 1.086 109 L CA 1.022 55.932 54.840 0.116 0.000 0.760 109 L CB -0.321 41.777 42.059 0.065 0.000 0.910 109 L HN 0.234 nan 8.230 nan 0.000 0.437 110 E N 0.565 120.803 120.200 0.064 0.000 2.150 110 E HA -0.159 4.191 4.350 0.000 0.000 0.193 110 E C 2.128 178.751 176.600 0.038 0.000 0.985 110 E CA 1.032 57.450 56.400 0.030 0.000 0.814 110 E CB -0.103 29.595 29.700 -0.003 0.000 0.752 110 E HN 0.467 nan 8.360 nan 0.000 0.466 111 A N 0.130 122.998 122.820 0.079 0.000 2.206 111 A HA 0.194 4.514 4.320 0.000 0.000 0.211 111 A C 1.751 179.424 177.584 0.148 0.000 1.158 111 A CA 1.014 53.093 52.037 0.070 0.000 0.761 111 A CB -0.141 18.874 19.000 0.025 0.000 0.801 111 A HN 0.366 nan 8.150 nan 0.000 0.473 112 G N -2.595 106.307 108.800 0.169 0.000 2.211 112 G HA2 0.175 4.135 3.960 0.000 0.000 0.201 112 G HA3 0.175 4.135 3.960 0.000 0.000 0.201 112 G C 0.489 175.487 174.900 0.162 0.000 0.997 112 G CA 0.175 45.365 45.100 0.149 0.000 0.652 112 G HN 1.399 nan 8.290 nan 0.000 0.500 113 A N -0.054 122.891 122.820 0.210 0.000 2.310 113 A HA 0.764 5.084 4.320 0.000 0.000 0.260 113 A C 1.192 178.780 177.584 0.007 0.000 1.112 113 A CA 1.049 53.119 52.037 0.054 0.000 0.804 113 A CB 0.399 19.360 19.000 -0.065 0.000 1.081 113 A HN 0.341 nan 8.150 nan 0.000 0.499 114 K N -0.672 119.705 120.400 -0.039 0.000 2.399 114 K HA 0.180 4.500 4.320 0.000 0.000 0.196 114 K C -0.383 176.193 176.600 -0.040 0.000 1.117 114 K CA 0.438 56.691 56.287 -0.058 0.000 0.965 114 K CB 0.370 32.846 32.500 -0.039 0.000 0.983 114 K HN 0.425 nan 8.250 nan 0.000 0.531 115 K N 1.232 121.625 120.400 -0.011 0.000 2.502 115 K HA 0.426 4.746 4.320 0.000 0.000 0.257 115 K C -1.181 175.416 176.600 -0.004 0.000 0.938 115 K CA -0.659 55.659 56.287 0.053 0.000 0.819 115 K CB 2.904 35.448 32.500 0.074 0.000 1.333 115 K HN -0.231 nan 8.250 nan 0.000 0.434 116 V N 2.953 122.894 119.914 0.045 0.000 2.604 116 V HA 0.556 4.676 4.120 0.000 0.000 0.305 116 V C -0.301 175.809 176.094 0.027 0.000 1.043 116 V CA -0.882 61.422 62.300 0.007 0.000 0.888 116 V CB 2.027 33.909 31.823 0.098 0.000 0.995 116 V HN 0.601 nan 8.190 nan 0.000 0.429 117 I N 5.026 125.588 120.570 -0.013 0.000 2.410 117 I HA 0.458 4.628 4.170 0.000 0.000 0.286 117 I C -0.540 175.604 176.117 0.045 0.000 1.009 117 I CA -0.346 60.959 61.300 0.007 0.000 1.111 117 I CB 1.713 39.692 38.000 -0.036 0.000 1.262 117 I HN 0.433 nan 8.210 nan 0.000 0.443 118 I N 5.339 125.959 120.570 0.084 0.000 2.352 118 I HA 0.064 4.234 4.170 0.000 0.000 0.290 118 I C 0.991 177.195 176.117 0.146 0.000 1.036 118 I CA -0.026 61.348 61.300 0.124 0.000 1.336 118 I CB 1.186 39.263 38.000 0.128 0.000 1.407 118 I HN 0.629 nan 8.210 nan 0.000 0.497 119 S N 5.481 121.291 115.700 0.185 0.000 3.324 119 S HA 0.678 5.148 4.470 0.000 0.000 0.229 119 S C 0.049 174.808 174.600 0.265 0.000 1.417 119 S CA -0.265 58.124 58.200 0.316 0.000 1.211 119 S CB -0.280 63.120 63.200 0.333 0.000 1.157 119 S HN 0.823 nan 8.310 nan 0.000 0.491 120 A N 0.861 123.806 122.820 0.208 0.000 2.441 120 A HA 0.666 4.986 4.320 0.000 0.000 0.295 120 A C -3.352 174.287 177.584 0.092 0.000 0.992 120 A CA -1.284 50.813 52.037 0.101 0.000 0.603 120 A CB -0.292 18.738 19.000 0.050 0.000 1.385 120 A HN 0.356 nan 8.150 nan 0.000 0.470 121 P HA 0.493 nan 4.420 nan 0.000 0.272 121 P C -0.837 176.492 177.300 0.048 0.000 1.254 121 P CA 0.134 63.260 63.100 0.043 0.000 0.795 121 P CB 0.393 32.106 31.700 0.021 0.000 1.022 122 K N 1.398 121.828 120.400 0.049 0.000 2.535 122 K HA 0.297 4.617 4.320 0.000 0.000 0.250 122 K C -0.739 175.889 176.600 0.046 0.000 0.948 122 K CA -0.489 55.823 56.287 0.041 0.000 0.796 122 K CB 0.823 33.347 32.500 0.039 0.000 1.216 122 K HN 0.344 nan 8.250 nan 0.000 0.432 123 N N 1.449 120.171 118.700 0.038 0.000 2.747 123 N HA -0.183 4.557 4.740 0.000 0.000 0.249 123 N C -0.401 175.138 175.510 0.049 0.000 1.107 123 N CA 1.207 54.281 53.050 0.040 0.000 0.707 123 N CB -0.986 37.527 38.487 0.043 0.000 1.054 123 N HN 0.788 nan 8.380 nan 0.000 0.555 124 E N 0.669 120.896 120.200 0.045 0.000 2.392 124 E HA 0.115 4.465 4.350 0.000 0.000 0.259 124 E C 0.280 176.903 176.600 0.038 0.000 1.108 124 E CA -0.066 56.365 56.400 0.051 0.000 0.916 124 E CB 0.833 30.559 29.700 0.044 0.000 0.989 124 E HN -0.048 nan 8.360 nan 0.000 0.432 125 D N 1.136 121.568 120.400 0.053 0.000 2.178 125 D HA 0.123 4.763 4.640 0.000 0.000 0.202 125 D C 0.568 176.822 176.300 -0.075 0.000 0.974 125 D CA 1.036 55.073 54.000 0.062 0.000 0.841 125 D CB 0.279 41.170 40.800 0.152 0.000 0.953 125 D HN 0.448 nan 8.370 nan 0.000 0.478 126 I N -0.945 119.543 120.570 -0.137 0.000 2.800 126 I HA 0.048 4.218 4.170 0.000 0.000 0.294 126 I C -1.525 174.526 176.117 -0.111 0.000 1.538 126 I CA -0.240 60.918 61.300 -0.237 0.000 1.010 126 I CB 2.274 39.884 38.000 -0.650 0.000 1.381 126 I HN -0.359 nan 8.210 nan 0.000 0.462 127 T N 7.046 121.550 114.554 -0.085 0.000 2.758 127 T HA 0.571 4.921 4.350 0.000 0.000 0.285 127 T C -0.372 174.294 174.700 -0.056 0.000 0.981 127 T CA -0.323 61.750 62.100 -0.045 0.000 0.965 127 T CB 0.647 69.499 68.868 -0.025 0.000 0.927 127 T HN 0.183 nan 8.240 nan 0.000 0.448 128 I N 3.463 124.002 120.570 -0.051 0.000 2.562 128 I HA 0.525 4.695 4.170 0.000 0.000 0.301 128 I C -0.282 175.791 176.117 -0.072 0.000 1.003 128 I CA -0.999 60.260 61.300 -0.068 0.000 1.127 128 I CB 2.026 39.977 38.000 -0.082 0.000 1.304 128 I HN 0.272 nan 8.210 nan 0.000 0.446 129 V N 5.928 125.791 119.914 -0.085 0.000 2.419 129 V HA 0.288 4.408 4.120 0.000 0.000 0.287 129 V C 0.218 176.245 176.094 -0.111 0.000 1.017 129 V CA -0.744 61.506 62.300 -0.082 0.000 0.844 129 V CB 1.704 33.488 31.823 -0.065 0.000 1.011 129 V HN 0.578 nan 8.190 nan 0.000 0.429 130 M N 3.523 123.043 119.600 -0.133 0.000 2.290 130 M HA 0.207 4.687 4.480 0.000 0.000 0.356 130 M C 1.426 177.659 176.300 -0.111 0.000 1.448 130 M CA 1.520 56.724 55.300 -0.160 0.000 0.993 130 M CB -0.461 32.047 32.600 -0.154 0.000 1.934 130 M HN 1.058 nan 8.290 nan 0.000 0.461 131 G N 2.694 111.423 108.800 -0.118 0.000 2.213 131 G HA2 -0.191 3.769 3.960 0.000 0.000 0.226 131 G HA3 -0.191 3.769 3.960 0.000 0.000 0.226 131 G C 0.456 175.320 174.900 -0.060 0.000 0.992 131 G CA 0.184 45.241 45.100 -0.070 0.000 0.632 131 G HN 0.528 nan 8.290 nan 0.000 0.511 132 V N 0.931 120.800 119.914 -0.074 0.000 2.939 132 V HA 0.241 4.361 4.120 0.000 0.000 0.228 132 V C 1.566 177.626 176.094 -0.058 0.000 1.162 132 V CA 1.696 63.960 62.300 -0.060 0.000 1.222 132 V CB 0.133 31.918 31.823 -0.063 0.000 1.053 132 V HN 0.630 nan 8.190 nan 0.000 0.504 133 N N 0.609 119.267 118.700 -0.071 0.000 2.305 133 N HA -0.023 4.717 4.740 0.000 0.000 0.248 133 N C 1.393 176.865 175.510 -0.063 0.000 1.290 133 N CA 0.018 53.038 53.050 -0.052 0.000 0.873 133 N CB -0.013 38.450 38.487 -0.039 0.000 1.261 133 N HN 0.523 nan 8.380 nan 0.000 0.504 134 Q N 1.413 121.124 119.800 -0.148 0.000 2.364 134 Q HA -0.189 4.151 4.340 0.000 0.000 0.209 134 Q C 0.386 176.341 176.000 -0.074 0.000 0.977 134 Q CA 1.563 57.213 55.803 -0.255 0.000 0.885 134 Q CB -0.554 27.789 28.738 -0.659 0.000 0.941 134 Q HN 0.593 nan 8.270 nan 0.000 0.464 135 D N 0.404 120.813 120.400 0.016 0.000 2.371 135 D HA -0.115 4.525 4.640 0.000 0.000 0.221 135 D C 0.679 177.085 176.300 0.177 0.000 0.986 135 D CA 0.404 54.503 54.000 0.165 0.000 0.899 135 D CB 0.062 40.926 40.800 0.106 0.000 0.902 135 D HN 0.169 nan 8.370 nan 0.000 0.530 136 K N 0.137 120.627 120.400 0.149 0.000 2.404 136 K HA 0.013 4.333 4.320 0.000 0.000 0.194 136 K C 0.765 177.529 176.600 0.272 0.000 1.023 136 K CA -0.423 55.958 56.287 0.156 0.000 1.094 136 K CB -0.452 32.102 32.500 0.090 0.000 0.841 136 K HN 0.320 nan 8.250 nan 0.000 0.523 137 Y N 3.917 124.348 120.300 0.219 0.000 2.158 137 Y HA 0.018 4.568 4.550 0.000 0.000 0.365 137 Y C -1.286 174.768 175.900 0.258 0.000 1.301 137 Y CA -0.490 57.812 58.100 0.336 0.000 1.735 137 Y CB 0.322 38.975 38.460 0.321 0.000 1.509 137 Y HN -0.112 nan 8.280 nan 0.000 0.657 138 P HA 0.170 nan 4.420 nan 0.000 0.302 138 P C 0.231 177.402 177.300 -0.215 0.000 1.237 138 P CA 0.336 63.173 63.100 -0.438 0.000 0.956 138 P CB 1.158 32.797 31.700 -0.102 0.000 1.466 139 K N 0.564 120.792 120.400 -0.287 0.000 2.099 139 K HA 0.234 4.554 4.320 0.000 0.000 0.203 139 K C 2.087 178.468 176.600 -0.366 0.000 1.047 139 K CA 1.287 57.453 56.287 -0.201 0.000 0.963 139 K CB -0.707 31.693 32.500 -0.166 0.000 0.759 139 K HN -0.001 nan 8.250 nan 0.000 0.451 140 A N 1.261 123.767 122.820 -0.524 0.000 1.970 140 A HA -0.051 4.269 4.320 0.000 0.000 0.216 140 A C 0.288 177.490 177.584 -0.637 0.000 1.170 140 A CA 0.671 52.340 52.037 -0.613 0.000 0.645 140 A CB -0.414 18.158 19.000 -0.715 0.000 0.816 140 A HN 0.367 nan 8.150 nan 0.000 0.447 141 H N -1.682 117.171 119.070 -0.362 0.000 2.481 141 H HA 0.548 5.104 4.556 0.000 0.000 0.333 141 H C 0.167 175.443 175.328 -0.086 0.000 1.066 141 H CA -0.783 55.152 56.048 -0.188 0.000 1.209 141 H CB 1.086 30.850 29.762 0.004 0.000 1.445 141 H HN 0.296 nan 8.280 nan 0.000 0.488 142 H N 1.602 120.801 119.070 0.215 0.000 2.926 142 H HA 0.184 4.740 4.556 0.000 0.000 0.249 142 H C -0.099 175.318 175.328 0.150 0.000 0.963 142 H CA 0.275 56.422 56.048 0.165 0.000 1.158 142 H CB 0.979 30.805 29.762 0.105 0.000 1.445 142 H HN 0.264 nan 8.280 nan 0.000 0.452 143 V N 3.089 123.154 119.914 0.252 0.000 2.313 143 V HA 0.303 4.423 4.120 0.000 0.000 0.278 143 V C -0.166 176.012 176.094 0.139 0.000 1.017 143 V CA -0.357 62.049 62.300 0.177 0.000 0.823 143 V CB 1.237 33.156 31.823 0.159 0.000 1.010 143 V HN 0.062 nan 8.190 nan 0.000 0.443 144 I N 3.199 123.839 120.570 0.117 0.000 2.648 144 I HA 0.548 4.718 4.170 0.000 0.000 0.304 144 I C 0.236 176.386 176.117 0.054 0.000 1.009 144 I CA -0.181 61.164 61.300 0.075 0.000 1.114 144 I CB 2.236 40.281 38.000 0.074 0.000 1.293 144 I HN 0.540 nan 8.210 nan 0.000 0.449 145 S N 2.811 118.532 115.700 0.034 0.000 2.501 145 S HA 0.313 4.783 4.470 0.000 0.000 0.301 145 S C 0.240 174.858 174.600 0.030 0.000 1.096 145 S CA -0.634 57.595 58.200 0.048 0.000 1.063 145 S CB 0.860 64.088 63.200 0.046 0.000 1.042 145 S HN 0.751 nan 8.310 nan 0.000 0.494 146 N N 2.692 121.428 118.700 0.060 0.000 2.270 146 N HA 0.274 5.014 4.740 0.000 0.000 0.198 146 N C 0.517 176.100 175.510 0.121 0.000 1.117 146 N CA 0.514 53.578 53.050 0.024 0.000 0.845 146 N CB -0.000 38.440 38.487 -0.079 0.000 0.980 146 N HN 0.897 nan 8.380 nan 0.000 0.486 147 A N 0.431 123.331 122.820 0.134 0.000 6.365 147 A HA -0.219 4.101 4.320 0.000 0.000 0.240 147 A C 0.173 177.881 177.584 0.206 0.000 2.238 147 A CA 0.548 52.661 52.037 0.126 0.000 0.699 147 A CB -1.846 17.196 19.000 0.070 0.000 0.959 147 A HN 0.568 nan 8.150 nan 0.000 0.362 148 S N -1.260 114.505 115.700 0.108 0.000 2.687 148 S HA 0.500 4.971 4.470 0.000 0.000 0.283 148 S C 1.506 176.146 174.600 0.067 0.000 1.170 148 S CA 0.123 58.336 58.200 0.021 0.000 1.008 148 S CB 0.885 64.074 63.200 -0.018 0.000 1.026 148 S HN 2.337 nan 8.310 nan 0.000 0.541 149 C N 0.226 119.491 119.300 -0.058 0.000 2.413 149 C HA -0.047 4.413 4.460 0.000 0.000 0.276 149 C C 2.561 177.499 174.990 -0.087 0.000 1.248 149 C CA 1.196 60.271 59.018 0.095 0.000 1.742 149 C CB -2.357 25.506 27.740 0.206 0.000 2.017 149 C HN 0.916 nan 8.230 nan 0.000 0.481 150 T N 1.353 115.876 114.554 -0.051 0.000 2.746 150 T HA -0.131 4.219 4.350 0.000 0.000 0.267 150 T C 1.847 176.431 174.700 -0.192 0.000 1.039 150 T CA 2.344 64.330 62.100 -0.189 0.000 1.142 150 T CB -0.703 68.191 68.868 0.044 0.000 0.866 150 T HN 0.706 nan 8.240 nan 0.000 0.444 151 T N 2.132 116.632 114.554 -0.090 0.000 2.777 151 T HA -0.075 4.275 4.350 0.000 0.000 0.266 151 T C 1.970 176.613 174.700 -0.095 0.000 1.040 151 T CA 1.207 63.257 62.100 -0.083 0.000 1.141 151 T CB -0.457 68.389 68.868 -0.038 0.000 0.868 151 T HN 0.367 nan 8.240 nan 0.000 0.444 152 N N 0.171 118.839 118.700 -0.054 0.000 2.289 152 N HA -0.060 4.680 4.740 0.000 0.000 0.184 152 N C 1.958 177.415 175.510 -0.090 0.000 1.016 152 N CA 0.753 53.780 53.050 -0.039 0.000 0.872 152 N CB -0.372 38.145 38.487 0.050 0.000 0.973 152 N HN 0.419 nan 8.380 nan 0.000 0.433 153 C N -0.541 118.630 119.300 -0.215 0.000 2.500 153 C HA 0.182 4.642 4.460 0.000 0.000 0.279 153 C C 2.394 177.363 174.990 -0.036 0.000 1.288 153 C CA 0.070 58.969 59.018 -0.198 0.000 1.710 153 C CB -1.074 26.265 27.740 -0.667 0.000 2.052 153 C HN 0.442 nan 8.230 nan 0.000 0.488 154 L N 2.239 123.355 121.223 -0.178 0.000 2.027 154 L HA 0.177 4.517 4.340 0.000 0.000 0.206 154 L C 2.664 179.201 176.870 -0.554 0.000 1.074 154 L CA 2.516 57.107 54.840 -0.415 0.000 0.745 154 L CB -1.260 40.630 42.059 -0.282 0.000 0.898 154 L HN 0.377 nan 8.230 nan 0.000 0.433 155 A N 0.313 122.959 122.820 -0.289 0.000 1.859 155 A HA -0.176 4.144 4.320 0.000 0.000 0.217 155 A C 0.215 177.684 177.584 -0.191 0.000 1.198 155 A CA 2.308 54.212 52.037 -0.223 0.000 0.629 155 A CB -2.222 16.699 19.000 -0.133 0.000 0.830 155 A HN 0.441 nan 8.150 nan 0.000 0.446 156 P HA -0.206 nan 4.420 nan 0.000 0.216 156 P C 1.474 178.800 177.300 0.044 0.000 1.157 156 P CA 1.830 64.925 63.100 -0.008 0.000 0.880 156 P CB -0.272 31.461 31.700 0.055 0.000 0.791 157 F N -1.590 118.366 119.950 0.010 0.000 2.512 157 F HA 0.353 4.880 4.527 0.000 0.000 0.296 157 F C 1.931 177.756 175.800 0.041 0.000 1.110 157 F CA 0.545 58.564 58.000 0.033 0.000 1.446 157 F CB -1.357 37.668 39.000 0.043 0.000 1.092 157 F HN -0.186 nan 8.300 nan 0.000 0.554 158 A N 1.190 123.736 122.820 -0.457 0.000 2.014 158 A HA -0.068 4.252 4.320 0.000 0.000 0.218 158 A C 2.390 179.935 177.584 -0.065 0.000 1.163 158 A CA 1.259 53.126 52.037 -0.283 0.000 0.652 158 A CB -0.659 18.108 19.000 -0.388 0.000 0.808 158 A HN 0.488 nan 8.150 nan 0.000 0.449 159 K N 0.087 120.452 120.400 -0.059 0.000 1.984 159 K HA -0.085 4.235 4.320 0.000 0.000 0.209 159 K C 1.823 178.448 176.600 0.042 0.000 1.046 159 K CA 1.711 58.000 56.287 0.004 0.000 0.934 159 K CB -0.410 32.081 32.500 -0.015 0.000 0.717 159 K HN 0.166 nan 8.250 nan 0.000 0.438 160 V N 2.482 122.424 119.914 0.045 0.000 2.231 160 V HA -0.311 3.809 4.120 0.000 0.000 0.248 160 V C 2.543 178.646 176.094 0.015 0.000 1.054 160 V CA 2.016 64.336 62.300 0.033 0.000 1.015 160 V CB -0.515 31.361 31.823 0.088 0.000 0.638 160 V HN 0.360 nan 8.190 nan 0.000 0.444 161 L N -0.662 120.638 121.223 0.129 0.000 2.043 161 L HA -0.277 4.063 4.340 0.000 0.000 0.212 161 L C 2.598 179.541 176.870 0.121 0.000 1.075 161 L CA 2.335 57.299 54.840 0.207 0.000 0.752 161 L CB -0.894 41.351 42.059 0.310 0.000 0.891 161 L HN 0.491 nan 8.230 nan 0.000 0.432 162 H N 0.291 119.367 119.070 0.011 0.000 2.326 162 H HA -0.153 4.403 4.556 0.000 0.000 0.301 162 H C 2.164 177.453 175.328 -0.065 0.000 1.081 162 H CA 1.930 57.971 56.048 -0.011 0.000 1.334 162 H CB 0.112 29.860 29.762 -0.023 0.000 1.385 162 H HN 0.307 nan 8.280 nan 0.000 0.504 163 E N -0.204 119.903 120.200 -0.154 0.000 2.077 163 E HA -0.192 4.158 4.350 0.000 0.000 0.193 163 E C 2.295 178.704 176.600 -0.318 0.000 0.989 163 E CA 1.132 57.398 56.400 -0.224 0.000 0.800 163 E CB 0.081 29.705 29.700 -0.126 0.000 0.746 163 E HN 0.556 nan 8.360 nan 0.000 0.452 164 Q N -0.437 119.097 119.800 -0.444 0.000 2.020 164 Q HA -0.086 4.254 4.340 0.000 0.000 0.198 164 Q C 1.849 177.296 176.000 -0.923 0.000 0.974 164 Q CA 1.422 56.727 55.803 -0.829 0.000 0.829 164 Q CB -0.042 27.872 28.738 -1.373 0.000 0.894 164 Q HN 0.353 nan 8.270 nan 0.000 0.433 165 F N -1.294 118.631 119.950 -0.042 0.000 2.752 165 F HA 0.439 4.966 4.527 -0.000 0.000 0.310 165 F C 0.783 176.548 175.800 -0.058 0.000 1.097 165 F CA 0.181 58.160 58.000 -0.035 0.000 1.238 165 F CB 0.400 39.399 39.000 -0.000 0.000 1.061 165 F HN 0.068 nan 8.300 nan 0.000 0.591 166 G N 2.356 111.149 108.800 -0.012 0.000 3.405 166 G HA2 -0.189 3.772 3.960 0.000 0.000 0.676 166 G HA3 -0.189 3.772 3.960 0.000 0.000 0.676 166 G C -0.622 174.367 174.900 0.148 0.000 1.039 166 G CA -0.892 44.175 45.100 -0.055 0.000 0.855 166 G HN 0.201 nan 8.290 nan 0.000 0.443 167 I N 2.659 123.431 120.570 0.336 0.000 2.396 167 I HA 0.142 4.312 4.170 0.000 0.000 0.289 167 I C 1.710 177.933 176.117 0.177 0.000 1.056 167 I CA -0.619 60.829 61.300 0.247 0.000 1.365 167 I CB 1.306 39.431 38.000 0.210 0.000 1.407 167 I HN 0.298 nan 8.210 nan 0.000 0.509 168 V N 6.378 126.356 119.914 0.107 0.000 2.500 168 V HA 0.075 4.195 4.120 0.000 0.000 0.243 168 V C 0.566 176.687 176.094 0.046 0.000 1.039 168 V CA 1.003 63.346 62.300 0.072 0.000 1.053 168 V CB -0.458 31.397 31.823 0.054 0.000 0.695 168 V HN 0.927 nan 8.190 nan 0.000 0.463 169 R N -1.282 119.242 120.500 0.041 0.000 2.824 169 R HA 0.586 4.926 4.340 0.000 0.000 0.267 169 R C -0.780 175.534 176.300 0.022 0.000 1.035 169 R CA -0.296 55.817 56.100 0.021 0.000 0.887 169 R CB 1.040 31.349 30.300 0.014 0.000 1.262 169 R HN 0.189 nan 8.270 nan 0.000 0.487 170 G N 1.674 110.481 108.800 0.011 0.000 2.673 170 G HA2 0.571 4.531 3.960 0.000 0.000 0.292 170 G HA3 0.571 4.531 3.960 0.000 0.000 0.292 170 G C -1.316 173.588 174.900 0.007 0.000 1.450 170 G CA -0.954 44.155 45.100 0.015 0.000 0.837 170 G HN 0.274 nan 8.290 nan 0.000 0.505 171 M N 0.827 120.435 119.600 0.013 0.000 2.528 171 M HA 0.663 5.143 4.480 0.000 0.000 0.321 171 M C -0.176 176.134 176.300 0.018 0.000 1.153 171 M CA -0.730 54.575 55.300 0.009 0.000 0.951 171 M CB 1.841 34.446 32.600 0.008 0.000 1.705 171 M HN 0.812 nan 8.290 nan 0.000 0.451 172 M N 0.306 119.915 119.600 0.016 0.000 2.593 172 M HA 0.821 5.301 4.480 0.000 0.000 0.290 172 M C -1.189 175.127 176.300 0.027 0.000 1.244 172 M CA -0.277 55.041 55.300 0.030 0.000 0.857 172 M CB 2.524 35.145 32.600 0.035 0.000 1.738 172 M HN 0.444 nan 8.290 nan 0.000 0.461 173 T N 0.726 115.301 114.554 0.035 0.000 2.921 173 T HA 0.526 4.876 4.350 0.000 0.000 0.297 173 T C -1.304 173.428 174.700 0.053 0.000 1.013 173 T CA -0.588 61.532 62.100 0.033 0.000 0.990 173 T CB 1.824 70.702 68.868 0.016 0.000 1.023 173 T HN 0.816 nan 8.240 nan 0.000 0.447 174 T N 2.640 117.242 114.554 0.080 0.000 2.770 174 T HA 0.511 4.861 4.350 0.000 0.000 0.283 174 T C -0.457 174.309 174.700 0.111 0.000 0.988 174 T CA -0.460 61.721 62.100 0.135 0.000 0.957 174 T CB 0.316 69.332 68.868 0.247 0.000 0.930 174 T HN 0.347 nan 8.240 nan 0.000 0.443 175 V N 7.647 127.596 119.914 0.058 0.000 2.320 175 V HA 0.323 4.443 4.120 0.000 0.000 0.265 175 V C 0.355 176.469 176.094 0.034 0.000 1.048 175 V CA -0.744 61.577 62.300 0.035 0.000 0.865 175 V CB 0.026 31.839 31.823 -0.018 0.000 1.043 175 V HN 0.801 nan 8.190 nan 0.000 0.474 176 H N 2.631 121.686 119.070 -0.025 0.000 2.472 176 H HA 0.460 5.016 4.556 0.000 0.000 0.338 176 H C 0.116 175.413 175.328 -0.051 0.000 1.133 176 H CA -0.344 55.675 56.048 -0.049 0.000 1.216 176 H CB 2.127 31.892 29.762 0.006 0.000 1.497 176 H HN 0.581 nan 8.280 nan 0.000 0.500 177 S N 2.705 118.323 115.700 -0.136 0.000 2.589 177 S HA 0.038 4.508 4.470 0.000 0.000 0.265 177 S C -0.447 174.215 174.600 0.104 0.000 1.342 177 S CA -0.408 57.714 58.200 -0.131 0.000 1.005 177 S CB 0.087 63.106 63.200 -0.302 0.000 0.909 177 S HN 0.472 nan 8.310 nan 0.000 0.555 178 Y N 0.008 120.363 120.300 0.090 0.000 2.299 178 Y HA 0.616 5.166 4.550 0.000 0.000 0.335 178 Y C 0.673 176.626 175.900 0.088 0.000 1.287 178 Y CA -0.966 57.183 58.100 0.082 0.000 1.424 178 Y CB -0.325 38.156 38.460 0.035 0.000 1.326 178 Y HN 0.618 nan 8.280 nan 0.000 0.567 179 T N -2.287 112.464 114.554 0.329 0.000 2.864 179 T HA 0.298 4.648 4.350 0.000 0.000 0.289 179 T C 0.264 175.074 174.700 0.182 0.000 1.082 179 T CA -1.037 61.196 62.100 0.221 0.000 1.009 179 T CB 1.263 70.215 68.868 0.140 0.000 1.234 179 T HN 0.592 nan 8.240 nan 0.000 0.526 180 N N 0.308 119.088 118.700 0.133 0.000 2.585 180 N HA -0.058 4.682 4.740 0.000 0.000 0.188 180 N C 1.023 176.583 175.510 0.085 0.000 1.102 180 N CA 0.694 53.803 53.050 0.097 0.000 0.920 180 N CB -0.390 38.145 38.487 0.079 0.000 0.963 180 N HN 0.765 nan 8.380 nan 0.000 0.447 181 D N -0.297 120.161 120.400 0.095 0.000 2.317 181 D HA -0.007 4.633 4.640 0.000 0.000 0.211 181 D C 0.523 176.928 176.300 0.176 0.000 0.966 181 D CA 0.596 54.672 54.000 0.126 0.000 0.876 181 D CB 0.451 41.322 40.800 0.117 0.000 0.927 181 D HN 0.293 nan 8.370 nan 0.000 0.519 182 Q N -0.275 119.578 119.800 0.088 0.000 2.189 182 Q HA 0.405 4.745 4.340 0.000 0.000 0.193 182 Q C -0.086 175.926 176.000 0.019 0.000 1.034 182 Q CA -0.577 55.236 55.803 0.016 0.000 1.062 182 Q CB 0.867 29.590 28.738 -0.026 0.000 1.118 182 Q HN -0.036 nan 8.270 nan 0.000 0.569 183 R N 0.509 120.990 120.500 -0.031 0.000 2.711 183 R HA 0.352 4.692 4.340 0.000 0.000 0.284 183 R C 1.144 177.390 176.300 -0.091 0.000 0.968 183 R CA -0.332 55.750 56.100 -0.029 0.000 0.924 183 R CB 0.939 31.240 30.300 0.002 0.000 1.162 183 R HN 0.666 nan 8.270 nan 0.000 0.465 184 I N 0.169 120.689 120.570 -0.084 0.000 2.233 184 I HA -0.036 4.134 4.170 0.000 0.000 0.243 184 I C 0.754 176.821 176.117 -0.084 0.000 1.093 184 I CA 1.253 62.487 61.300 -0.111 0.000 1.380 184 I CB -0.122 37.830 38.000 -0.080 0.000 1.067 184 I HN 0.162 nan 8.210 nan 0.000 0.413 185 L N 0.222 121.414 121.223 -0.052 0.000 2.309 185 L HA 0.385 4.725 4.340 0.000 0.000 0.261 185 L C -0.907 175.947 176.870 -0.028 0.000 1.021 185 L CA -1.096 53.721 54.840 -0.039 0.000 0.823 185 L CB 1.677 43.719 42.059 -0.028 0.000 1.366 185 L HN -0.076 nan 8.230 nan 0.000 0.423 186 D N 2.096 122.482 120.400 -0.023 0.000 2.570 186 D HA 0.340 4.980 4.640 0.000 0.000 0.243 186 D C -0.191 176.107 176.300 -0.003 0.000 1.171 186 D CA 0.687 54.679 54.000 -0.014 0.000 0.879 186 D CB 0.660 41.452 40.800 -0.013 0.000 1.143 186 D HN 0.628 nan 8.370 nan 0.000 0.511 187 A N 1.983 124.808 122.820 0.009 0.000 2.599 187 A HA 0.591 4.911 4.320 0.000 0.000 0.290 187 A C 0.212 177.823 177.584 0.045 0.000 1.101 187 A CA -0.765 51.285 52.037 0.021 0.000 0.674 187 A CB 1.049 20.060 19.000 0.019 0.000 1.277 187 A HN 0.341 nan 8.150 nan 0.000 0.419 191 K N 0.841 121.264 120.400 0.039 0.000 2.032 191 K HA -0.096 4.224 4.320 0.000 0.000 0.209 191 K C 0.511 177.221 176.600 0.182 0.000 1.048 191 K CA 1.195 57.530 56.287 0.079 0.000 0.927 191 K CB -0.214 32.292 32.500 0.010 0.000 0.712 191 K HN 0.424 nan 8.250 nan 0.000 0.441 192 D N 0.680 121.313 120.400 0.389 0.000 2.313 192 D HA 0.097 4.737 4.640 0.000 0.000 0.239 192 D C 0.987 177.309 176.300 0.038 0.000 1.142 192 D CA -0.090 53.995 54.000 0.141 0.000 0.847 192 D CB 0.803 41.632 40.800 0.048 0.000 1.082 192 D HN -0.091 nan 8.370 nan 0.000 0.480 193 L N 3.680 124.914 121.223 0.019 0.000 2.362 193 L HA -0.056 4.284 4.340 0.000 0.000 0.219 193 L C 2.314 179.158 176.870 -0.043 0.000 1.134 193 L CA 0.416 55.254 54.840 -0.002 0.000 0.807 193 L CB -0.109 41.953 42.059 0.006 0.000 0.927 193 L HN 0.285 nan 8.230 nan 0.000 0.447 194 R N 0.478 120.938 120.500 -0.066 0.000 2.055 194 R HA -0.009 4.331 4.340 0.000 0.000 0.226 194 R C 2.034 178.255 176.300 -0.131 0.000 1.135 194 R CA 0.849 56.904 56.100 -0.076 0.000 0.959 194 R CB -0.409 29.854 30.300 -0.063 0.000 0.854 194 R HN 0.357 nan 8.270 nan 0.000 0.431 195 R N 0.897 121.250 120.500 -0.244 0.000 2.339 195 R HA 0.092 4.432 4.340 0.000 0.000 0.199 195 R C 1.670 177.728 176.300 -0.403 0.000 1.018 195 R CA 0.643 56.506 56.100 -0.395 0.000 1.036 195 R CB -0.060 29.835 30.300 -0.675 0.000 0.899 195 R HN 0.147 nan 8.270 nan 0.000 0.473 196 A N 1.112 123.795 122.820 -0.227 0.000 2.208 196 A HA 0.027 4.347 4.320 0.000 0.000 0.209 196 A C 0.565 178.120 177.584 -0.049 0.000 1.161 196 A CA 0.229 52.230 52.037 -0.061 0.000 0.782 196 A CB 0.144 19.157 19.000 0.020 0.000 0.816 196 A HN 0.006 nan 8.150 nan 0.000 0.477 197 R N -0.057 120.400 120.500 -0.073 0.000 2.459 197 R HA 0.503 4.843 4.340 0.000 0.000 0.281 197 R C 0.205 176.466 176.300 -0.064 0.000 1.050 197 R CA 0.043 56.111 56.100 -0.054 0.000 1.055 197 R CB 0.121 30.393 30.300 -0.046 0.000 1.045 197 R HN 0.186 nan 8.270 nan 0.000 0.495 198 A N 2.018 124.804 122.820 -0.056 0.000 2.540 198 A HA 0.104 4.424 4.320 0.000 0.000 0.268 198 A C 1.511 179.038 177.584 -0.095 0.000 1.061 198 A CA 0.798 52.790 52.037 -0.074 0.000 0.821 198 A CB -0.317 18.649 19.000 -0.057 0.000 0.970 198 A HN 0.866 nan 8.150 nan 0.000 0.524 199 A N 3.356 126.084 122.820 -0.153 0.000 1.908 199 A HA 0.072 4.392 4.320 0.000 0.000 0.218 199 A C 2.165 179.648 177.584 -0.168 0.000 1.181 199 A CA 2.118 54.037 52.037 -0.197 0.000 0.627 199 A CB -0.515 18.254 19.000 -0.385 0.000 0.818 199 A HN 1.828 nan 8.150 nan 0.000 0.445 200 A N -1.397 121.297 122.820 -0.210 0.000 2.251 200 A HA 0.209 4.529 4.320 0.000 0.000 0.209 200 A C 1.447 179.030 177.584 -0.001 0.000 1.187 200 A CA 0.585 52.584 52.037 -0.064 0.000 0.823 200 A CB -0.058 18.894 19.000 -0.080 0.000 0.846 200 A HN 0.389 nan 8.150 nan 0.000 0.486 201 E N -0.308 119.880 120.200 -0.021 0.000 2.489 201 E HA 0.200 4.550 4.350 0.000 0.000 0.204 201 E C -0.299 176.303 176.600 0.003 0.000 1.006 201 E CA 0.333 56.729 56.400 -0.007 0.000 0.936 201 E CB 0.591 30.279 29.700 -0.020 0.000 1.002 201 E HN 0.413 nan 8.360 nan 0.000 0.488 202 S N -0.269 115.436 115.700 0.009 0.000 2.671 202 S HA 0.524 4.994 4.470 0.000 0.000 0.277 202 S C -0.450 174.166 174.600 0.026 0.000 1.165 202 S CA -0.687 57.520 58.200 0.012 0.000 0.822 202 S CB 1.608 64.807 63.200 -0.002 0.000 1.150 202 S HN -0.018 nan 8.310 nan 0.000 0.479 203 I N 1.868 122.450 120.570 0.020 0.000 2.312 203 I HA 0.400 4.570 4.170 0.000 0.000 0.290 203 I C -1.011 175.113 176.117 0.013 0.000 1.008 203 I CA -0.137 61.177 61.300 0.024 0.000 1.226 203 I CB 0.520 38.531 38.000 0.018 0.000 1.371 203 I HN 0.381 nan 8.210 nan 0.000 0.468 204 I N 8.874 129.453 120.570 0.014 0.000 2.359 204 I HA 0.331 4.501 4.170 0.000 0.000 0.284 204 I C -2.377 173.738 176.117 -0.003 0.000 1.018 204 I CA -1.981 59.317 61.300 -0.003 0.000 1.173 204 I CB 1.218 39.209 38.000 -0.015 0.000 1.326 204 I HN 0.216 nan 8.210 nan 0.000 0.462 205 P HA 0.216 nan 4.420 nan 0.000 0.275 205 P C -0.365 176.925 177.300 -0.016 0.000 1.227 205 P CA -0.017 63.080 63.100 -0.006 0.000 0.781 205 P CB 1.141 32.838 31.700 -0.005 0.000 0.906 206 T N 0.189 114.734 114.554 -0.016 0.000 2.802 206 T HA 0.507 4.857 4.350 0.000 0.000 0.311 206 T C -0.688 174.001 174.700 -0.019 0.000 1.405 206 T CA -0.495 61.590 62.100 -0.025 0.000 1.016 206 T CB 0.560 69.403 68.868 -0.042 0.000 1.352 206 T HN 0.397 nan 8.240 nan 0.000 0.498 207 T N 0.238 114.781 114.554 -0.018 0.000 2.816 207 T HA 0.659 5.009 4.350 0.000 0.000 0.282 207 T C 0.078 174.766 174.700 -0.020 0.000 0.993 207 T CA -0.478 61.614 62.100 -0.013 0.000 0.994 207 T CB 1.289 70.152 68.868 -0.009 0.000 1.025 207 T HN 0.794 nan 8.240 nan 0.000 0.529 208 T N -1.190 113.355 114.554 -0.015 0.000 3.012 208 T HA 0.563 4.913 4.350 0.000 0.000 0.330 208 T C 0.633 175.325 174.700 -0.014 0.000 1.321 208 T CA -0.131 61.958 62.100 -0.018 0.000 1.067 208 T CB 1.109 69.970 68.868 -0.012 0.000 1.235 208 T HN 0.949 nan 8.240 nan 0.000 0.479 209 G N 1.200 109.990 108.800 -0.016 0.000 3.277 209 G HA2 0.446 4.406 3.960 0.000 0.000 0.243 209 G HA3 0.446 4.406 3.960 0.000 0.000 0.243 209 G C 1.501 176.389 174.900 -0.020 0.000 1.107 209 G CA 0.674 45.765 45.100 -0.015 0.000 0.771 209 G HN 0.989 nan 8.290 nan 0.000 0.544 210 A N 1.409 124.217 122.820 -0.020 0.000 1.917 210 A HA 0.094 4.414 4.320 0.000 0.000 0.219 210 A C 2.753 180.312 177.584 -0.043 0.000 1.182 210 A CA 2.418 54.438 52.037 -0.028 0.000 0.633 210 A CB -0.686 18.302 19.000 -0.019 0.000 0.819 210 A HN 0.747 nan 8.150 nan 0.000 0.448 211 A N -0.513 122.285 122.820 -0.037 0.000 1.877 211 A HA -0.153 4.167 4.320 0.000 0.000 0.216 211 A C 2.130 179.683 177.584 -0.052 0.000 1.186 211 A CA 1.858 53.866 52.037 -0.048 0.000 0.620 211 A CB -0.414 18.566 19.000 -0.033 0.000 0.822 211 A HN 0.554 nan 8.150 nan 0.000 0.443 212 K N -0.338 120.039 120.400 -0.039 0.000 2.103 212 K HA 0.065 4.385 4.320 0.000 0.000 0.204 212 K C 2.049 178.624 176.600 -0.042 0.000 1.052 212 K CA 0.900 57.164 56.287 -0.038 0.000 0.945 212 K CB -0.256 32.228 32.500 -0.027 0.000 0.722 212 K HN 0.413 nan 8.250 nan 0.000 0.443 213 A N 0.998 123.795 122.820 -0.038 0.000 2.178 213 A HA -0.069 4.251 4.320 0.000 0.000 0.218 213 A C 2.083 179.637 177.584 -0.050 0.000 1.157 213 A CA 0.886 52.901 52.037 -0.036 0.000 0.689 213 A CB -0.448 18.536 19.000 -0.026 0.000 0.787 213 A HN 0.060 nan 8.150 nan 0.000 0.465 214 V N -0.451 119.422 119.914 -0.068 0.000 2.626 214 V HA -0.211 3.909 4.120 0.000 0.000 0.252 214 V C 2.904 178.947 176.094 -0.085 0.000 1.067 214 V CA 1.528 63.775 62.300 -0.089 0.000 1.081 214 V CB -1.048 30.703 31.823 -0.120 0.000 0.686 214 V HN 0.598 nan 8.190 nan 0.000 0.468 215 A N 0.026 122.802 122.820 -0.074 0.000 2.019 215 A HA -0.119 4.201 4.320 0.000 0.000 0.219 215 A C 2.178 179.729 177.584 -0.055 0.000 1.164 215 A CA 1.442 53.438 52.037 -0.069 0.000 0.644 215 A CB -0.436 18.530 19.000 -0.057 0.000 0.805 215 A HN 0.531 nan 8.150 nan 0.000 0.449 216 L N -0.353 120.841 121.223 -0.048 0.000 2.093 216 L HA -0.131 4.209 4.340 0.000 0.000 0.208 216 L C 2.432 179.275 176.870 -0.046 0.000 1.085 216 L CA 1.638 56.454 54.840 -0.041 0.000 0.755 216 L CB -0.507 41.531 42.059 -0.035 0.000 0.904 216 L HN 0.472 nan 8.230 nan 0.000 0.435 217 V N -3.957 115.925 119.914 -0.054 0.000 3.590 217 V HA 0.182 4.302 4.120 0.000 0.000 0.265 217 V C 0.810 176.870 176.094 -0.057 0.000 1.239 217 V CA 0.123 62.390 62.300 -0.055 0.000 1.117 217 V CB 0.257 32.044 31.823 -0.060 0.000 0.818 217 V HN 0.216 nan 8.190 nan 0.000 0.451 218 L N 0.873 122.055 121.223 -0.068 0.000 2.489 218 L HA 0.452 4.792 4.340 0.000 0.000 0.257 218 L C -2.006 174.812 176.870 -0.087 0.000 1.215 218 L CA -1.165 53.628 54.840 -0.079 0.000 0.915 218 L CB 2.114 44.108 42.059 -0.109 0.000 1.146 218 L HN -0.013 nan 8.230 nan 0.000 0.494 219 P HA -0.190 nan 4.420 nan 0.000 0.217 219 P C 0.902 178.161 177.300 -0.069 0.000 1.148 219 P CA 1.211 64.279 63.100 -0.053 0.000 0.828 219 P CB 0.378 32.060 31.700 -0.030 0.000 0.783 220 E N -0.576 119.576 120.200 -0.081 0.000 2.209 220 E HA -0.134 4.216 4.350 0.000 0.000 0.196 220 E C 1.512 177.989 176.600 -0.205 0.000 0.993 220 E CA 0.885 57.226 56.400 -0.099 0.000 0.819 220 E CB -0.944 28.726 29.700 -0.050 0.000 0.745 220 E HN 0.303 nan 8.360 nan 0.000 0.477 221 L N 0.564 121.636 121.223 -0.251 0.000 2.612 221 L HA 0.098 4.438 4.340 0.000 0.000 0.230 221 L C 0.876 177.667 176.870 -0.132 0.000 1.140 221 L CA -0.180 54.515 54.840 -0.242 0.000 0.896 221 L CB -0.181 41.723 42.059 -0.259 0.000 1.065 221 L HN -0.010 nan 8.230 nan 0.000 0.447 222 K N 1.023 121.365 120.400 -0.096 0.000 2.451 222 K HA 0.123 4.443 4.320 0.000 0.000 0.280 222 K C 1.193 177.763 176.600 -0.049 0.000 1.020 222 K CA 0.896 57.146 56.287 -0.062 0.000 1.008 222 K CB 0.440 32.913 32.500 -0.045 0.000 0.917 222 K HN 0.239 nan 8.250 nan 0.000 0.478 223 G N 3.591 112.367 108.800 -0.041 0.000 2.189 223 G HA2 -0.316 3.644 3.960 0.000 0.000 0.267 223 G HA3 -0.316 3.644 3.960 0.000 0.000 0.267 223 G C 0.673 175.556 174.900 -0.029 0.000 0.975 223 G CA 0.849 45.931 45.100 -0.029 0.000 0.644 223 G HN 0.752 nan 8.290 nan 0.000 0.537 224 K N -0.908 119.467 120.400 -0.042 0.000 2.308 224 K HA 0.394 4.714 4.320 0.000 0.000 0.197 224 K C 1.073 177.654 176.600 -0.032 0.000 1.049 224 K CA 0.295 56.561 56.287 -0.035 0.000 0.991 224 K CB 0.355 32.827 32.500 -0.047 0.000 0.836 224 K HN 0.391 nan 8.250 nan 0.000 0.500 225 L N 0.812 122.008 121.223 -0.044 0.000 2.322 225 L HA 0.407 4.747 4.340 0.000 0.000 0.269 225 L C -0.396 176.456 176.870 -0.030 0.000 1.012 225 L CA -1.048 53.769 54.840 -0.039 0.000 0.815 225 L CB 1.309 43.333 42.059 -0.059 0.000 1.295 225 L HN -0.011 nan 8.230 nan 0.000 0.438 226 N N -0.571 118.116 118.700 -0.022 0.000 2.961 226 N HA 0.772 5.512 4.740 0.000 0.000 0.245 226 N C -1.170 174.335 175.510 -0.009 0.000 1.404 226 N CA 0.071 53.111 53.050 -0.016 0.000 0.880 226 N CB 2.533 41.013 38.487 -0.011 0.000 1.461 226 N HN 0.822 nan 8.380 nan 0.000 0.510 227 G N -0.348 108.448 108.800 -0.006 0.000 2.428 227 G HA2 0.589 4.549 3.960 0.000 0.000 0.304 227 G HA3 0.589 4.549 3.960 0.000 0.000 0.304 227 G C -1.490 173.411 174.900 0.002 0.000 1.303 227 G CA -0.266 44.835 45.100 0.001 0.000 0.825 227 G HN 0.731 nan 8.290 nan 0.000 0.484 228 M N -1.374 118.231 119.600 0.009 0.000 2.843 228 M HA 0.915 5.395 4.480 0.000 0.000 0.273 228 M C -1.011 175.299 176.300 0.017 0.000 1.286 228 M CA -1.026 54.278 55.300 0.007 0.000 0.807 228 M CB 1.849 34.451 32.600 0.005 0.000 1.684 228 M HN 1.631 nan 8.290 nan 0.000 0.458 229 A N 1.143 123.970 122.820 0.012 0.000 2.430 229 A HA 0.946 5.266 4.320 0.000 0.000 0.300 229 A C -1.375 176.222 177.584 0.021 0.000 1.124 229 A CA -0.888 51.163 52.037 0.024 0.000 0.766 229 A CB 2.263 21.263 19.000 0.000 0.000 1.328 229 A HN 0.946 nan 8.150 nan 0.000 0.424 230 M N 2.076 121.700 119.600 0.041 0.000 2.122 230 M HA 0.313 4.793 4.480 0.000 0.000 0.269 230 M C -0.787 175.550 176.300 0.063 0.000 0.954 230 M CA -0.460 54.861 55.300 0.036 0.000 0.998 230 M CB 1.579 34.196 32.600 0.028 0.000 1.755 230 M HN 0.639 nan 8.290 nan 0.000 0.459 231 R N 2.276 122.811 120.500 0.058 0.000 2.340 231 R HA 0.615 4.955 4.340 0.000 0.000 0.300 231 R C -0.510 175.849 176.300 0.097 0.000 1.069 231 R CA -0.247 55.911 56.100 0.096 0.000 0.984 231 R CB 0.858 31.206 30.300 0.079 0.000 1.003 231 R HN 0.586 nan 8.270 nan 0.000 0.459 232 V N 0.348 120.331 119.914 0.115 0.000 3.074 232 V HA 0.506 4.626 4.120 0.000 0.000 0.314 232 V C -2.342 173.855 176.094 0.171 0.000 1.117 232 V CA -2.602 59.761 62.300 0.105 0.000 1.014 232 V CB 2.344 34.201 31.823 0.058 0.000 1.057 232 V HN 0.433 nan 8.190 nan 0.000 0.438 233 P HA 0.107 nan 4.420 nan 0.000 0.301 233 P C 0.032 177.421 177.300 0.147 0.000 1.560 233 P CA 0.781 64.037 63.100 0.260 0.000 0.784 233 P CB -0.902 30.892 31.700 0.158 0.000 1.715 234 T N -4.095 110.413 114.554 -0.077 0.000 2.885 234 T HA 0.434 4.784 4.350 0.000 0.000 0.285 234 T C -2.210 172.059 174.700 -0.719 0.000 1.019 234 T CA -2.439 59.517 62.100 -0.240 0.000 1.010 234 T CB 2.341 71.116 68.868 -0.154 0.000 1.022 234 T HN -0.152 nan 8.240 nan 0.000 0.466 235 P HA 0.207 nan 4.420 nan 0.000 0.255 235 P C -0.250 176.791 177.300 -0.432 0.000 1.248 235 P CA 0.200 62.831 63.100 -0.781 0.000 0.807 235 P CB 0.098 31.587 31.700 -0.351 0.000 1.150 236 N N -1.207 117.299 118.700 -0.324 0.000 3.265 236 N HA 0.322 5.062 4.740 0.000 0.000 0.235 236 N C -1.877 173.512 175.510 -0.202 0.000 1.343 236 N CA -0.202 52.712 53.050 -0.226 0.000 0.904 236 N CB 1.116 39.497 38.487 -0.176 0.000 1.492 236 N HN -0.274 nan 8.380 nan 0.000 0.504 237 V N -0.059 119.729 119.914 -0.210 0.000 3.368 237 V HA -0.052 4.068 4.120 0.000 0.000 0.484 237 V C -0.685 175.201 176.094 -0.347 0.000 0.682 237 V CA 0.260 62.435 62.300 -0.208 0.000 2.029 237 V CB -1.496 30.289 31.823 -0.063 0.000 2.476 237 V HN 0.809 nan 8.190 nan 0.000 0.502 238 S N 1.780 117.123 115.700 -0.594 0.000 2.697 238 S HA 0.929 5.399 4.470 0.000 0.000 0.289 238 S C -0.597 173.675 174.600 -0.548 0.000 1.149 238 S CA -0.238 57.538 58.200 -0.707 0.000 0.850 238 S CB 2.520 64.966 63.200 -1.256 0.000 1.151 238 S HN 1.873 nan 8.310 nan 0.000 0.491 239 V N 1.176 120.906 119.914 -0.307 0.000 2.888 239 V HA 0.706 4.826 4.120 0.000 0.000 0.309 239 V C -1.435 174.664 176.094 0.008 0.000 1.114 239 V CA -0.463 61.702 62.300 -0.225 0.000 0.940 239 V CB 1.895 33.331 31.823 -0.645 0.000 1.021 239 V HN 0.688 nan 8.190 nan 0.000 0.426 240 V N 4.982 124.954 119.914 0.097 0.000 2.427 240 V HA 0.510 4.630 4.120 0.000 0.000 0.286 240 V C -0.621 175.475 176.094 0.004 0.000 1.034 240 V CA -0.278 62.103 62.300 0.136 0.000 0.893 240 V CB 1.810 33.783 31.823 0.250 0.000 0.982 240 V HN 0.978 nan 8.190 nan 0.000 0.452 241 D N 4.618 125.030 120.400 0.019 0.000 2.461 241 D HA 0.370 5.010 4.640 0.000 0.000 0.240 241 D C -1.047 175.282 176.300 0.048 0.000 1.094 241 D CA -0.346 53.643 54.000 -0.017 0.000 0.868 241 D CB 1.415 42.188 40.800 -0.044 0.000 1.062 241 D HN 0.324 nan 8.370 nan 0.000 0.530 242 L N 4.616 125.896 121.223 0.095 0.000 2.296 242 L HA 0.559 4.899 4.340 0.000 0.000 0.286 242 L C -1.423 175.498 176.870 0.085 0.000 1.023 242 L CA -0.634 54.284 54.840 0.131 0.000 0.812 242 L CB 1.704 43.930 42.059 0.279 0.000 1.223 242 L HN 0.175 nan 8.230 nan 0.000 0.421 243 V N 5.327 125.274 119.914 0.055 0.000 2.384 243 V HA 0.909 5.029 4.120 0.000 0.000 0.287 243 V C 0.108 176.227 176.094 0.042 0.000 1.020 243 V CA -0.096 62.226 62.300 0.037 0.000 0.850 243 V CB 0.929 32.763 31.823 0.018 0.000 0.987 243 V HN 0.990 nan 8.190 nan 0.000 0.436 244 A N 3.978 126.827 122.820 0.047 0.000 2.515 244 A HA 0.844 5.164 4.320 0.000 0.000 0.296 244 A C -0.793 176.815 177.584 0.041 0.000 1.094 244 A CA -0.682 51.385 52.037 0.050 0.000 0.718 244 A CB 1.735 20.781 19.000 0.076 0.000 1.307 244 A HN 0.601 nan 8.150 nan 0.000 0.408 245 E N 1.218 121.443 120.200 0.042 0.000 2.115 245 E HA 0.414 4.764 4.350 0.000 0.000 0.282 245 E C -1.023 175.611 176.600 0.057 0.000 0.987 245 E CA -0.412 56.011 56.400 0.037 0.000 0.797 245 E CB 1.269 30.987 29.700 0.030 0.000 1.086 245 E HN 0.416 nan 8.360 nan 0.000 0.397 246 L N 2.490 123.745 121.223 0.055 0.000 2.416 246 L HA 0.225 4.565 4.340 0.000 0.000 0.262 246 L C 1.602 178.514 176.870 0.071 0.000 1.093 246 L CA 0.128 55.019 54.840 0.086 0.000 0.801 246 L CB 0.593 42.702 42.059 0.084 0.000 1.191 246 L HN 0.565 nan 8.230 nan 0.000 0.459 247 E N 0.077 120.329 120.200 0.086 0.000 2.170 247 E HA 0.006 4.356 4.350 0.000 0.000 0.191 247 E C -0.079 176.556 176.600 0.058 0.000 0.981 247 E CA 0.744 57.180 56.400 0.060 0.000 0.830 247 E CB 0.361 30.091 29.700 0.049 0.000 0.775 247 E HN 0.412 nan 8.360 nan 0.000 0.470 248 K N 0.910 121.365 120.400 0.091 0.000 2.106 248 K HA 0.247 4.567 4.320 0.000 0.000 0.246 248 K C -0.416 176.205 176.600 0.035 0.000 0.987 248 K CA -0.407 55.932 56.287 0.086 0.000 0.904 248 K CB 1.420 34.022 32.500 0.171 0.000 1.071 248 K HN -0.112 nan 8.250 nan 0.000 0.453 249 E N 1.549 121.757 120.200 0.013 0.000 2.227 249 E HA 0.229 4.579 4.350 0.000 0.000 0.282 249 E C -0.872 175.682 176.600 -0.077 0.000 1.015 249 E CA -0.675 55.707 56.400 -0.030 0.000 0.823 249 E CB 1.029 30.720 29.700 -0.015 0.000 1.081 249 E HN 0.369 nan 8.360 nan 0.000 0.396 250 V N 0.548 120.369 119.914 -0.154 0.000 3.164 250 V HA 0.760 4.880 4.120 0.000 0.000 0.313 250 V C -0.201 175.790 176.094 -0.170 0.000 1.188 250 V CA -0.655 61.494 62.300 -0.252 0.000 1.058 250 V CB 1.573 33.050 31.823 -0.577 0.000 1.110 250 V HN 0.773 nan 8.190 nan 0.000 0.453 251 T N -2.928 111.524 114.554 -0.170 0.000 2.901 251 T HA 0.595 4.945 4.350 0.000 0.000 0.293 251 T C 0.660 175.298 174.700 -0.102 0.000 1.084 251 T CA -0.059 61.981 62.100 -0.100 0.000 1.008 251 T CB 1.517 70.352 68.868 -0.055 0.000 1.170 251 T HN 0.625 nan 8.240 nan 0.000 0.509 252 V N 1.266 121.144 119.914 -0.059 0.000 2.332 252 V HA -0.145 3.975 4.120 0.000 0.000 0.248 252 V C 2.647 178.737 176.094 -0.006 0.000 1.055 252 V CA 2.185 64.465 62.300 -0.035 0.000 1.038 252 V CB -1.084 30.730 31.823 -0.016 0.000 0.651 252 V HN 0.910 nan 8.190 nan 0.000 0.450 253 E N 0.330 120.531 120.200 0.000 0.000 2.049 253 E HA -0.235 4.115 4.350 0.000 0.000 0.198 253 E C 2.171 178.789 176.600 0.030 0.000 1.007 253 E CA 1.757 58.170 56.400 0.023 0.000 0.809 253 E CB -0.350 29.359 29.700 0.016 0.000 0.749 253 E HN 0.688 nan 8.360 nan 0.000 0.450 254 E N 0.047 120.253 120.200 0.010 0.000 2.031 254 E HA -0.164 4.186 4.350 0.000 0.000 0.193 254 E C 2.195 178.860 176.600 0.108 0.000 0.994 254 E CA 1.388 57.818 56.400 0.050 0.000 0.800 254 E CB -0.163 29.534 29.700 -0.005 0.000 0.752 254 E HN 0.044 nan 8.360 nan 0.000 0.447 255 V N 1.845 121.746 119.914 -0.022 0.000 2.282 255 V HA -0.334 3.786 4.120 0.000 0.000 0.249 255 V C 1.867 178.049 176.094 0.146 0.000 1.057 255 V CA 2.157 64.483 62.300 0.044 0.000 1.032 255 V CB -0.671 31.111 31.823 -0.069 0.000 0.645 255 V HN 0.309 nan 8.190 nan 0.000 0.447 256 N N -0.174 118.593 118.700 0.112 0.000 2.142 256 N HA -0.130 4.610 4.740 0.000 0.000 0.186 256 N C 1.910 177.453 175.510 0.055 0.000 1.023 256 N CA 1.117 54.272 53.050 0.175 0.000 0.852 256 N CB -0.251 38.367 38.487 0.218 0.000 0.998 256 N HN 0.497 nan 8.380 nan 0.000 0.424 257 A N 1.203 124.042 122.820 0.031 0.000 1.930 257 A HA 0.004 4.324 4.320 0.000 0.000 0.217 257 A C 2.313 179.880 177.584 -0.028 0.000 1.175 257 A CA 1.560 53.576 52.037 -0.035 0.000 0.627 257 A CB -0.696 18.309 19.000 0.008 0.000 0.815 257 A HN 0.347 nan 8.150 nan 0.000 0.443 258 A N -0.168 122.698 122.820 0.077 0.000 1.877 258 A HA -0.059 4.261 4.320 0.000 0.000 0.216 258 A C 2.171 179.779 177.584 0.041 0.000 1.186 258 A CA 1.570 53.658 52.037 0.086 0.000 0.620 258 A CB -0.614 18.524 19.000 0.230 0.000 0.822 258 A HN 0.465 nan 8.150 nan 0.000 0.443 259 L N -0.795 120.470 121.223 0.071 0.000 2.056 259 L HA -0.156 4.184 4.340 0.000 0.000 0.207 259 L C 2.625 179.465 176.870 -0.049 0.000 1.078 259 L CA 1.828 56.716 54.840 0.080 0.000 0.749 259 L CB -0.360 41.812 42.059 0.187 0.000 0.901 259 L HN 0.447 nan 8.230 nan 0.000 0.433 260 K N 0.395 120.585 120.400 -0.350 0.000 2.026 260 K HA -0.181 4.139 4.320 0.000 0.000 0.208 260 K C 2.178 178.626 176.600 -0.253 0.000 1.048 260 K CA 1.298 57.200 56.287 -0.642 0.000 0.929 260 K CB -0.109 31.726 32.500 -1.108 0.000 0.713 260 K HN 0.249 nan 8.250 nan 0.000 0.439 261 A N 1.106 123.824 122.820 -0.170 0.000 1.908 261 A HA -0.164 4.156 4.320 0.000 0.000 0.218 261 A C 2.321 179.875 177.584 -0.049 0.000 1.181 261 A CA 2.093 54.077 52.037 -0.088 0.000 0.627 261 A CB -0.850 18.114 19.000 -0.060 0.000 0.818 261 A HN 0.504 nan 8.150 nan 0.000 0.445 262 A N -0.404 122.398 122.820 -0.030 0.000 1.930 262 A HA 0.240 4.560 4.320 0.000 0.000 0.217 262 A C 2.465 180.057 177.584 0.014 0.000 1.175 262 A CA 1.815 53.852 52.037 0.000 0.000 0.627 262 A CB -0.920 18.094 19.000 0.024 0.000 0.815 262 A HN 1.084 nan 8.150 nan 0.000 0.443 263 A N -0.394 122.438 122.820 0.019 0.000 1.972 263 A HA -0.135 4.185 4.320 0.000 0.000 0.219 263 A C 1.804 179.407 177.584 0.030 0.000 1.169 263 A CA 1.748 53.814 52.037 0.048 0.000 0.635 263 A CB -0.326 18.729 19.000 0.092 0.000 0.810 263 A HN 0.598 nan 8.150 nan 0.000 0.446 264 E N -1.235 118.966 120.200 0.003 0.000 2.472 264 E HA 0.213 4.563 4.350 0.000 0.000 0.196 264 E C 1.384 177.984 176.600 0.000 0.000 1.033 264 E CA 0.224 56.626 56.400 0.002 0.000 0.886 264 E CB 0.386 30.078 29.700 -0.012 0.000 0.944 264 E HN 0.569 nan 8.360 nan 0.000 0.492 265 G N 1.213 110.012 108.800 -0.002 0.000 3.441 265 G HA2 -0.076 3.884 3.960 0.000 0.000 0.195 265 G HA3 -0.076 3.884 3.960 0.000 0.000 0.195 265 G C 0.938 175.841 174.900 0.004 0.000 1.633 265 G CA 0.137 45.236 45.100 -0.002 0.000 0.895 265 G HN 0.214 nan 8.290 nan 0.000 0.654 266 E N 0.142 120.343 120.200 0.002 0.000 2.085 266 E HA -0.117 4.233 4.350 0.000 0.000 0.194 266 E C 1.869 178.474 176.600 0.009 0.000 0.994 266 E CA 0.996 57.399 56.400 0.004 0.000 0.801 266 E CB -0.345 29.355 29.700 0.000 0.000 0.743 266 E HN 0.297 nan 8.360 nan 0.000 0.453 267 L N 1.153 122.385 121.223 0.015 0.000 2.688 267 L HA 0.173 4.513 4.340 0.000 0.000 0.234 267 L C 0.755 177.644 176.870 0.030 0.000 1.192 267 L CA -0.304 54.550 54.840 0.023 0.000 0.984 267 L CB -0.064 42.017 42.059 0.037 0.000 1.232 267 L HN 0.013 nan 8.230 nan 0.000 0.465 268 K N 0.429 120.844 120.400 0.025 0.000 2.412 268 K HA 0.233 4.553 4.320 0.000 0.000 0.281 268 K C 1.222 177.838 176.600 0.027 0.000 1.027 268 K CA 0.974 57.278 56.287 0.029 0.000 0.989 268 K CB 0.522 33.036 32.500 0.022 0.000 0.935 268 K HN 0.243 nan 8.250 nan 0.000 0.475 269 G N 3.228 112.048 108.800 0.033 0.000 2.241 269 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 269 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 269 G C 0.501 175.418 174.900 0.029 0.000 0.998 269 G CA 0.352 45.468 45.100 0.026 0.000 0.621 269 G HN 0.560 nan 8.290 nan 0.000 0.519 270 I N -0.479 120.112 120.570 0.035 0.000 3.132 270 I HA 0.497 4.667 4.170 0.000 0.000 0.255 270 I C 0.810 176.966 176.117 0.065 0.000 1.118 270 I CA 0.179 61.502 61.300 0.038 0.000 1.463 270 I CB 0.053 38.065 38.000 0.020 0.000 1.356 270 I HN 0.214 nan 8.210 nan 0.000 0.463 271 L N 1.007 122.275 121.223 0.075 0.000 2.295 271 L HA 0.779 5.119 4.340 0.000 0.000 0.285 271 L C -0.265 176.672 176.870 0.110 0.000 1.035 271 L CA -0.339 54.564 54.840 0.106 0.000 0.806 271 L CB 0.802 42.930 42.059 0.116 0.000 1.214 271 L HN 0.172 nan 8.230 nan 0.000 0.426 272 A N 4.232 127.131 122.820 0.132 0.000 2.386 272 A HA 0.700 5.020 4.320 0.000 0.000 0.308 272 A C -1.962 175.750 177.584 0.212 0.000 1.128 272 A CA -0.479 51.651 52.037 0.154 0.000 0.789 272 A CB 1.135 20.221 19.000 0.143 0.000 1.325 272 A HN 0.707 nan 8.150 nan 0.000 0.437 273 Y N 0.415 120.757 120.300 0.070 0.000 2.442 273 Y HA 0.638 5.188 4.550 -0.000 0.000 0.344 273 Y C -0.324 175.626 175.900 0.084 0.000 0.976 273 Y CA -0.312 57.825 58.100 0.063 0.000 1.040 273 Y CB 2.064 40.552 38.460 0.046 0.000 1.228 273 Y HN 0.717 nan 8.280 nan 0.000 0.451 274 S N 4.023 119.505 115.700 -0.364 0.000 2.557 274 S HA 0.363 4.833 4.470 0.000 0.000 0.291 274 S C -0.487 173.914 174.600 -0.333 0.000 1.116 274 S CA -0.581 57.498 58.200 -0.202 0.000 0.992 274 S CB 1.285 64.517 63.200 0.054 0.000 1.028 274 S HN 0.906 nan 8.310 nan 0.000 0.484 275 E N 1.748 121.842 120.200 -0.177 0.000 2.501 275 E HA 0.159 4.509 4.350 0.000 0.000 0.200 275 E C -0.282 176.297 176.600 -0.034 0.000 1.016 275 E CA -0.067 56.266 56.400 -0.113 0.000 0.921 275 E CB 0.485 30.171 29.700 -0.023 0.000 1.034 275 E HN 0.569 nan 8.360 nan 0.000 0.468 276 E N 1.747 121.937 120.200 -0.018 0.000 2.283 276 E HA 0.148 4.498 4.350 0.000 0.000 0.271 276 E C -2.182 174.433 176.600 0.025 0.000 1.031 276 E CA -2.034 54.363 56.400 -0.004 0.000 0.868 276 E CB 1.003 30.688 29.700 -0.025 0.000 1.094 276 E HN -0.021 nan 8.360 nan 0.000 0.401 277 P HA 0.247 nan 4.420 nan 0.000 0.225 277 P C -0.351 176.970 177.300 0.036 0.000 1.830 277 P CA 0.001 63.129 63.100 0.047 0.000 1.051 277 P CB -0.003 31.714 31.700 0.027 0.000 1.929 278 L N 1.714 122.967 121.223 0.049 0.000 2.431 278 L HA 0.594 4.934 4.340 0.000 0.000 0.260 278 L C 1.017 177.865 176.870 -0.037 0.000 1.098 278 L CA -1.093 53.709 54.840 -0.062 0.000 0.800 278 L CB 1.276 43.200 42.059 -0.224 0.000 1.210 278 L HN 0.057 nan 8.230 nan 0.000 0.465 279 V N -2.965 116.824 119.914 -0.208 0.000 3.126 279 V HA 0.392 4.512 4.120 0.000 0.000 0.314 279 V C 0.881 176.682 176.094 -0.488 0.000 1.138 279 V CA -0.032 62.151 62.300 -0.195 0.000 1.034 279 V CB 1.447 33.244 31.823 -0.044 0.000 1.075 279 V HN 0.907 nan 8.190 nan 0.000 0.442 280 S N 0.805 116.289 115.700 -0.360 0.000 2.381 280 S HA -0.278 4.192 4.470 0.000 0.000 0.230 280 S C 1.737 176.216 174.600 -0.201 0.000 1.052 280 S CA 2.054 60.092 58.200 -0.271 0.000 1.068 280 S CB -0.871 62.372 63.200 0.072 0.000 0.918 280 S HN 0.827 nan 8.310 nan 0.000 0.448 281 R N 1.125 121.527 120.500 -0.163 0.000 2.249 281 R HA -0.043 4.297 4.340 0.000 0.000 0.230 281 R C 1.347 177.523 176.300 -0.206 0.000 1.121 281 R CA 1.310 57.321 56.100 -0.149 0.000 0.997 281 R CB -0.515 29.716 30.300 -0.115 0.000 0.867 281 R HN 0.611 nan 8.270 nan 0.000 0.465 282 D N -0.683 119.521 120.400 -0.326 0.000 2.277 282 D HA -0.118 4.522 4.640 0.000 0.000 0.208 282 D C 0.912 176.843 176.300 -0.615 0.000 0.962 282 D CA 1.090 54.806 54.000 -0.473 0.000 0.865 282 D CB 0.013 40.446 40.800 -0.613 0.000 0.939 282 D HN 0.287 nan 8.370 nan 0.000 0.510 283 Y N 0.262 120.361 120.300 -0.334 0.000 2.466 283 Y HA 0.106 4.656 4.550 0.000 0.000 0.272 283 Y C 0.608 176.433 175.900 -0.124 0.000 1.169 283 Y CA -0.525 57.428 58.100 -0.245 0.000 1.285 283 Y CB -0.235 38.038 38.460 -0.312 0.000 1.078 283 Y HN -0.220 nan 8.280 nan 0.000 0.523 284 N N 0.884 119.563 118.700 -0.034 0.000 2.416 284 N HA 0.300 5.040 4.740 0.000 0.000 0.265 284 N C 0.872 176.414 175.510 0.054 0.000 1.195 284 N CA 1.334 54.395 53.050 0.018 0.000 0.943 284 N CB 0.266 38.733 38.487 -0.033 0.000 1.115 284 N HN 0.477 nan 8.380 nan 0.000 0.481 285 G N 1.561 110.431 108.800 0.117 0.000 2.184 285 G HA2 -0.233 3.727 3.960 0.000 0.000 0.206 285 G HA3 -0.233 3.727 3.960 0.000 0.000 0.206 285 G C -0.067 174.834 174.900 0.002 0.000 0.995 285 G CA 0.070 45.211 45.100 0.069 0.000 0.651 285 G HN 0.874 nan 8.290 nan 0.000 0.511 286 S N 0.464 116.185 115.700 0.036 0.000 2.549 286 S HA 0.503 4.973 4.470 0.000 0.000 0.279 286 S C 1.439 176.021 174.600 -0.030 0.000 1.321 286 S CA 0.945 59.160 58.200 0.025 0.000 1.054 286 S CB 1.568 64.853 63.200 0.142 0.000 0.899 286 S HN 1.228 nan 8.310 nan 0.000 0.497 287 T N -0.466 114.004 114.554 -0.140 0.000 3.057 287 T HA 0.114 4.464 4.350 0.000 0.000 0.254 287 T C 0.920 175.565 174.700 -0.091 0.000 1.094 287 T CA 0.324 62.249 62.100 -0.292 0.000 1.088 287 T CB -0.884 67.599 68.868 -0.642 0.000 0.934 287 T HN 0.836 nan 8.240 nan 0.000 0.497 288 V N 0.201 120.112 119.914 -0.005 0.000 3.319 288 V HA 0.417 4.537 4.120 0.000 0.000 0.303 288 V C 1.287 177.434 176.094 0.089 0.000 1.094 288 V CA -0.209 62.119 62.300 0.047 0.000 1.106 288 V CB 0.728 32.595 31.823 0.073 0.000 1.099 288 V HN 0.241 nan 8.190 nan 0.000 0.476 289 S N 0.295 116.048 115.700 0.088 0.000 2.439 289 S HA 0.148 4.618 4.470 0.000 0.000 0.224 289 S C 0.861 175.534 174.600 0.121 0.000 1.029 289 S CA 0.902 59.161 58.200 0.099 0.000 0.946 289 S CB 0.096 63.330 63.200 0.055 0.000 0.797 289 S HN 0.922 nan 8.310 nan 0.000 0.504 290 S N 0.513 116.290 115.700 0.129 0.000 2.572 290 S HA 0.527 4.997 4.470 0.000 0.000 0.274 290 S C -1.368 173.304 174.600 0.121 0.000 1.150 290 S CA -0.497 57.791 58.200 0.147 0.000 0.944 290 S CB 1.739 65.061 63.200 0.202 0.000 1.071 290 S HN 0.083 nan 8.310 nan 0.000 0.479 291 T N 5.206 119.812 114.554 0.086 0.000 2.892 291 T HA 0.379 4.729 4.350 0.000 0.000 0.311 291 T C -0.175 174.529 174.700 0.007 0.000 1.033 291 T CA -0.484 61.663 62.100 0.078 0.000 0.991 291 T CB 0.207 69.131 68.868 0.094 0.000 0.981 291 T HN 0.516 nan 8.240 nan 0.000 0.457 292 I N 2.982 123.536 120.570 -0.026 0.000 2.668 292 I HA 0.036 4.206 4.170 0.000 0.000 0.285 292 I C 0.865 176.894 176.117 -0.148 0.000 1.168 292 I CA -0.081 61.133 61.300 -0.144 0.000 1.424 292 I CB -0.016 37.951 38.000 -0.056 0.000 1.377 292 I HN 0.675 nan 8.210 nan 0.000 0.560 293 D N 5.494 125.795 120.400 -0.165 0.000 2.517 293 D HA 0.372 5.012 4.640 0.000 0.000 0.220 293 D C 1.236 177.442 176.300 -0.156 0.000 1.158 293 D CA -0.072 53.887 54.000 -0.067 0.000 0.992 293 D CB 0.785 41.539 40.800 -0.076 0.000 1.058 293 D HN 0.623 nan 8.370 nan 0.000 0.516 294 A N 3.448 126.100 122.820 -0.279 0.000 1.997 294 A HA -0.194 4.126 4.320 0.000 0.000 0.221 294 A C 1.998 179.516 177.584 -0.110 0.000 1.172 294 A CA 1.076 52.951 52.037 -0.270 0.000 0.645 294 A CB -0.495 18.163 19.000 -0.570 0.000 0.813 294 A HN 0.682 nan 8.150 nan 0.000 0.454 295 L N -0.489 120.686 121.223 -0.080 0.000 2.465 295 L HA -0.062 4.278 4.340 0.000 0.000 0.224 295 L C 2.113 178.963 176.870 -0.034 0.000 1.145 295 L CA 0.957 55.776 54.840 -0.034 0.000 0.834 295 L CB -0.101 41.953 42.059 -0.009 0.000 0.944 295 L HN 0.288 nan 8.230 nan 0.000 0.451 296 S N -1.738 113.928 115.700 -0.057 0.000 2.524 296 S HA 0.020 4.490 4.470 0.000 0.000 0.216 296 S C 0.887 175.447 174.600 -0.067 0.000 0.987 296 S CA -0.023 58.136 58.200 -0.068 0.000 0.909 296 S CB 0.044 63.179 63.200 -0.109 0.000 0.781 296 S HN 0.314 nan 8.310 nan 0.000 0.521 297 T N 3.918 118.436 114.554 -0.061 0.000 2.867 297 T HA 0.252 4.602 4.350 0.000 0.000 0.297 297 T C -0.117 174.562 174.700 -0.035 0.000 0.989 297 T CA 0.818 62.890 62.100 -0.046 0.000 1.159 297 T CB 0.018 68.872 68.868 -0.023 0.000 0.928 297 T HN 0.219 nan 8.240 nan 0.000 0.538 298 M N 2.513 122.092 119.600 -0.036 0.000 2.593 298 M HA 0.682 5.162 4.480 0.000 0.000 0.290 298 M C -1.216 175.063 176.300 -0.035 0.000 1.244 298 M CA -1.126 54.155 55.300 -0.032 0.000 0.857 298 M CB 2.658 35.241 32.600 -0.029 0.000 1.738 298 M HN 0.214 nan 8.290 nan 0.000 0.461 299 V N 2.170 122.062 119.914 -0.036 0.000 2.808 299 V HA 0.585 4.705 4.120 0.000 0.000 0.308 299 V C -1.077 174.997 176.094 -0.033 0.000 1.099 299 V CA -0.590 61.684 62.300 -0.043 0.000 0.920 299 V CB 2.636 34.420 31.823 -0.065 0.000 1.014 299 V HN 0.722 nan 8.190 nan 0.000 0.425 300 I N 2.548 123.101 120.570 -0.029 0.000 2.465 300 I HA 0.476 4.646 4.170 0.000 0.000 0.291 300 I C -0.060 176.045 176.117 -0.021 0.000 1.014 300 I CA -0.324 60.964 61.300 -0.021 0.000 1.093 300 I CB 1.900 39.891 38.000 -0.015 0.000 1.267 300 I HN 0.711 nan 8.210 nan 0.000 0.431 301 D N 4.581 124.970 120.400 -0.019 0.000 2.983 301 D HA -0.192 4.448 4.640 0.000 0.000 0.225 301 D C 1.266 177.553 176.300 -0.023 0.000 1.174 301 D CA 1.689 55.679 54.000 -0.017 0.000 0.831 301 D CB -0.940 39.853 40.800 -0.012 0.000 1.104 301 D HN 1.105 nan 8.370 nan 0.000 0.421 302 G N -0.591 108.189 108.800 -0.034 0.000 2.216 302 G HA2 -0.457 3.503 3.960 0.000 0.000 0.269 302 G HA3 -0.457 3.503 3.960 0.000 0.000 0.269 302 G C 1.159 176.027 174.900 -0.054 0.000 0.981 302 G CA 1.255 46.326 45.100 -0.049 0.000 0.658 302 G HN 0.512 nan 8.290 nan 0.000 0.539 303 K N -1.358 119.020 120.400 -0.037 0.000 2.436 303 K HA 0.335 4.655 4.320 0.000 0.000 0.198 303 K C 0.986 177.574 176.600 -0.020 0.000 1.174 303 K CA -0.050 56.222 56.287 -0.026 0.000 0.951 303 K CB 0.466 32.961 32.500 -0.008 0.000 1.040 303 K HN 0.451 nan 8.250 nan 0.000 0.536 304 M N 2.284 121.872 119.600 -0.020 0.000 2.149 304 M HA 0.219 4.699 4.480 0.000 0.000 0.342 304 M C -1.181 175.107 176.300 -0.020 0.000 1.068 304 M CA -0.387 54.907 55.300 -0.011 0.000 0.991 304 M CB 1.532 34.128 32.600 -0.006 0.000 1.596 304 M HN -0.219 nan 8.290 nan 0.000 0.439 305 V N 5.361 125.268 119.914 -0.011 0.000 2.881 305 V HA 0.643 4.763 4.120 0.000 0.000 0.316 305 V C -1.240 174.857 176.094 0.005 0.000 1.070 305 V CA -0.580 61.710 62.300 -0.016 0.000 0.976 305 V CB 2.227 34.035 31.823 -0.024 0.000 1.038 305 V HN 0.917 nan 8.190 nan 0.000 0.446 306 K N 3.737 124.133 120.400 -0.006 0.000 2.507 306 K HA 0.720 5.040 4.320 0.000 0.000 0.252 306 K C -2.154 174.429 176.600 -0.027 0.000 0.943 306 K CA -0.501 55.781 56.287 -0.008 0.000 0.808 306 K CB 2.032 34.518 32.500 -0.025 0.000 1.142 306 K HN 0.544 nan 8.250 nan 0.000 0.426 307 V N 4.043 123.941 119.914 -0.025 0.000 2.656 307 V HA 0.448 4.568 4.120 0.000 0.000 0.307 307 V C -0.856 175.111 176.094 -0.212 0.000 1.051 307 V CA -0.888 61.339 62.300 -0.122 0.000 0.893 307 V CB 2.054 33.815 31.823 -0.102 0.000 0.999 307 V HN 0.523 nan 8.190 nan 0.000 0.426 308 V N 3.285 123.013 119.914 -0.310 0.000 2.487 308 V HA 0.664 4.784 4.120 0.000 0.000 0.298 308 V C -0.161 175.635 176.094 -0.495 0.000 1.028 308 V CA -0.215 61.863 62.300 -0.370 0.000 0.860 308 V CB 1.960 33.567 31.823 -0.359 0.000 0.991 308 V HN 0.858 nan 8.190 nan 0.000 0.427 309 S N 3.929 119.345 115.700 -0.472 0.000 2.538 309 S HA 0.706 5.176 4.470 0.000 0.000 0.288 309 S C -1.393 173.066 174.600 -0.236 0.000 1.108 309 S CA -0.546 57.430 58.200 -0.374 0.000 0.971 309 S CB 0.919 63.914 63.200 -0.341 0.000 1.041 309 S HN 0.537 nan 8.310 nan 0.000 0.483 310 W N 3.557 124.729 121.300 -0.212 0.000 2.359 310 W HA 0.639 5.299 4.660 -0.000 0.000 0.344 310 W C -0.599 175.910 176.519 -0.016 0.000 1.170 310 W CA -0.407 56.772 57.345 -0.277 0.000 1.296 310 W CB 0.779 29.696 29.460 -0.904 0.000 1.197 310 W HN 0.668 nan 8.180 nan 0.000 0.618 311 Y N -0.611 119.756 120.300 0.112 0.000 2.424 311 Y HA 0.256 4.806 4.550 -0.000 0.000 0.323 311 Y C -1.193 174.759 175.900 0.086 0.000 1.174 311 Y CA -1.953 56.199 58.100 0.087 0.000 1.060 311 Y CB 0.659 39.170 38.460 0.085 0.000 1.314 311 Y HN 0.339 nan 8.280 nan 0.000 0.439 312 D N 4.134 124.645 120.400 0.184 0.000 2.393 312 D HA 0.044 4.684 4.640 0.000 0.000 0.232 312 D C 0.721 177.131 176.300 0.183 0.000 1.192 312 D CA 0.026 54.093 54.000 0.111 0.000 0.882 312 D CB 0.504 41.393 40.800 0.148 0.000 1.038 312 D HN 0.830 nan 8.370 nan 0.000 0.499 313 N N 3.187 121.941 118.700 0.090 0.000 2.430 313 N HA -0.205 4.535 4.740 0.000 0.000 0.186 313 N C 0.732 176.372 175.510 0.217 0.000 1.032 313 N CA 0.976 54.157 53.050 0.218 0.000 0.893 313 N CB 0.144 38.673 38.487 0.071 0.000 0.957 313 N HN 0.573 nan 8.380 nan 0.000 0.442 314 E N 0.044 120.362 120.200 0.196 0.000 2.132 314 E HA 0.028 4.378 4.350 0.000 0.000 0.193 314 E C 1.548 178.282 176.600 0.223 0.000 0.951 314 E CA 1.017 57.550 56.400 0.221 0.000 0.843 314 E CB 0.117 29.977 29.700 0.267 0.000 0.807 314 E HN 0.354 nan 8.360 nan 0.000 0.467 315 T N 0.342 115.008 114.554 0.186 0.000 2.809 315 T HA -0.050 4.300 4.350 0.000 0.000 0.260 315 T C 1.950 176.789 174.700 0.231 0.000 1.039 315 T CA 1.036 63.234 62.100 0.163 0.000 1.141 315 T CB -0.529 68.366 68.868 0.046 0.000 0.869 315 T HN 0.278 nan 8.240 nan 0.000 0.437 316 G N 0.185 109.106 108.800 0.202 0.000 2.446 316 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 316 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 316 G C 1.397 176.430 174.900 0.221 0.000 1.168 316 G CA 0.759 45.972 45.100 0.189 0.000 0.771 316 G HN 0.477 nan 8.290 nan 0.000 0.551 317 Y N 1.956 122.343 120.300 0.145 0.000 2.114 317 Y HA -0.127 4.423 4.550 -0.000 0.000 0.284 317 Y C 3.213 179.171 175.900 0.097 0.000 1.143 317 Y CA 1.946 60.114 58.100 0.113 0.000 1.135 317 Y CB -0.308 38.226 38.460 0.122 0.000 0.980 317 Y HN 0.227 nan 8.280 nan 0.000 0.499 318 S N -0.703 115.125 115.700 0.213 0.000 2.419 318 S HA -0.221 4.249 4.470 0.000 0.000 0.235 318 S C 1.724 176.288 174.600 -0.061 0.000 1.019 318 S CA 1.343 59.586 58.200 0.071 0.000 0.982 318 S CB -0.497 62.759 63.200 0.093 0.000 0.789 318 S HN 0.598 nan 8.310 nan 0.000 0.490 319 H N 0.386 119.435 119.070 -0.036 0.000 2.436 319 H HA 0.163 4.719 4.556 0.000 0.000 0.294 319 H C 2.124 177.397 175.328 -0.091 0.000 1.048 319 H CA 0.692 56.710 56.048 -0.050 0.000 1.353 319 H CB 0.187 29.936 29.762 -0.022 0.000 1.414 319 H HN 0.157 nan 8.280 nan 0.000 0.536 320 R N 0.615 121.089 120.500 -0.042 0.000 2.090 320 R HA -0.058 4.282 4.340 0.000 0.000 0.228 320 R C 2.447 178.624 176.300 -0.205 0.000 1.110 320 R CA 0.388 56.406 56.100 -0.136 0.000 0.973 320 R CB -0.871 29.308 30.300 -0.200 0.000 0.869 320 R HN 0.143 nan 8.270 nan 0.000 0.440 321 V N 0.698 120.441 119.914 -0.285 0.000 2.255 321 V HA -0.220 3.900 4.120 0.000 0.000 0.247 321 V C 2.548 178.550 176.094 -0.153 0.000 1.051 321 V CA 1.717 63.874 62.300 -0.238 0.000 1.018 321 V CB -0.512 31.188 31.823 -0.205 0.000 0.641 321 V HN 0.023 nan 8.190 nan 0.000 0.445 322 V N 0.143 119.970 119.914 -0.145 0.000 2.407 322 V HA -0.263 3.857 4.120 0.000 0.000 0.248 322 V C 2.262 178.298 176.094 -0.096 0.000 1.055 322 V CA 2.194 64.415 62.300 -0.131 0.000 1.049 322 V CB -0.714 31.002 31.823 -0.178 0.000 0.662 322 V HN 0.577 nan 8.190 nan 0.000 0.455 323 D N -0.295 120.057 120.400 -0.080 0.000 2.117 323 D HA -0.137 4.503 4.640 0.000 0.000 0.197 323 D C 1.945 178.220 176.300 -0.042 0.000 0.987 323 D CA 1.029 55.002 54.000 -0.046 0.000 0.829 323 D CB -0.296 40.479 40.800 -0.043 0.000 0.961 323 D HN 0.320 nan 8.370 nan 0.000 0.460 324 L N 1.060 122.230 121.223 -0.088 0.000 2.017 324 L HA -0.083 4.257 4.340 0.000 0.000 0.208 324 L C 2.158 178.986 176.870 -0.070 0.000 1.073 324 L CA 1.783 56.567 54.840 -0.093 0.000 0.745 324 L CB -0.956 41.021 42.059 -0.136 0.000 0.894 324 L HN -0.017 nan 8.230 nan 0.000 0.432 325 A N -0.556 122.212 122.820 -0.088 0.000 1.908 325 A HA -0.193 4.127 4.320 0.000 0.000 0.218 325 A C 2.445 179.986 177.584 -0.071 0.000 1.181 325 A CA 2.189 54.171 52.037 -0.092 0.000 0.627 325 A CB -1.228 17.712 19.000 -0.099 0.000 0.818 325 A HN 0.582 nan 8.150 nan 0.000 0.445 326 A N -1.778 121.015 122.820 -0.045 0.000 1.898 326 A HA -0.071 4.249 4.320 0.000 0.000 0.216 326 A C 2.156 179.739 177.584 -0.001 0.000 1.181 326 A CA 1.625 53.645 52.037 -0.027 0.000 0.620 326 A CB -0.795 18.195 19.000 -0.015 0.000 0.819 326 A HN 0.731 nan 8.150 nan 0.000 0.442 327 Y N 0.430 120.665 120.300 -0.109 0.000 2.114 327 Y HA -0.201 4.349 4.550 0.000 0.000 0.284 327 Y C 2.066 177.877 175.900 -0.148 0.000 1.143 327 Y CA 1.799 59.835 58.100 -0.106 0.000 1.135 327 Y CB -0.295 38.098 38.460 -0.112 0.000 0.980 327 Y HN 0.260 nan 8.280 nan 0.000 0.499 328 I N 0.221 120.711 120.570 -0.135 0.000 2.087 328 I HA -0.460 3.710 4.170 0.000 0.000 0.240 328 I C 2.685 178.704 176.117 -0.164 0.000 1.054 328 I CA 1.664 62.735 61.300 -0.383 0.000 1.311 328 I CB -0.893 36.878 38.000 -0.382 0.000 1.024 328 I HN 0.405 nan 8.210 nan 0.000 0.402 329 A N 0.479 123.234 122.820 -0.109 0.000 1.917 329 A HA -0.283 4.037 4.320 0.000 0.000 0.219 329 A C 2.450 179.991 177.584 -0.072 0.000 1.182 329 A CA 2.501 54.499 52.037 -0.064 0.000 0.633 329 A CB -0.964 18.001 19.000 -0.060 0.000 0.819 329 A HN 0.588 nan 8.150 nan 0.000 0.448 330 S N -0.853 114.775 115.700 -0.121 0.000 2.423 330 S HA -0.106 4.364 4.470 0.000 0.000 0.231 330 S C 1.728 176.243 174.600 -0.141 0.000 1.014 330 S CA 1.349 59.470 58.200 -0.131 0.000 0.965 330 S CB -0.185 62.915 63.200 -0.167 0.000 0.785 330 S HN 0.473 nan 8.310 nan 0.000 0.495 331 K N 1.269 121.575 120.400 -0.157 0.000 2.365 331 K HA 0.281 4.601 4.320 0.000 0.000 0.197 331 K C 1.031 177.653 176.600 0.036 0.000 1.042 331 K CA 0.744 56.995 56.287 -0.061 0.000 0.987 331 K CB -0.088 32.452 32.500 0.066 0.000 0.779 331 K HN 0.616 nan 8.250 nan 0.000 0.484 332 G N 1.092 109.919 108.800 0.046 0.000 2.841 332 G HA2 -0.001 3.959 3.960 0.000 0.000 0.684 332 G HA3 -0.001 3.959 3.960 0.000 0.000 0.684 332 G C -1.508 173.454 174.900 0.104 0.000 1.273 332 G CA -0.932 44.200 45.100 0.053 0.000 0.811 332 G HN -0.035 nan 8.290 nan 0.000 0.631 333 L N 0.000 121.262 121.223 0.065 0.000 2.949 333 L HA 0.000 4.340 4.340 0.000 0.000 0.249 333 L CA 0.000 54.883 54.840 0.072 0.000 0.813 333 L CB 0.000 42.078 42.059 0.032 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502