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 1nq5_1_A DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASS 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 0.000 177.576 177.584 -0.013 0.000 1.274 0 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 0 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 1 V N 3.449 123.351 119.914 -0.020 0.000 2.555 1 V HA 0.237 4.356 4.120 -0.000 0.000 0.286 1 V C 0.065 176.146 176.094 -0.021 0.000 1.044 1 V CA -0.144 62.143 62.300 -0.022 0.000 1.026 1 V CB 1.097 32.901 31.823 -0.032 0.000 0.981 1 V HN 0.364 nan 8.190 nan 0.000 0.480 2 K N 3.921 124.311 120.400 -0.016 0.000 2.312 2 K HA 0.500 4.820 4.320 -0.000 0.000 0.287 2 K C -0.804 175.771 176.600 -0.042 0.000 1.062 2 K CA -0.301 55.980 56.287 -0.011 0.000 0.934 2 K CB 1.447 33.955 32.500 0.012 0.000 1.027 2 K HN 0.434 nan 8.250 nan 0.000 0.478 3 V N 1.652 121.540 119.914 -0.043 0.000 2.667 3 V HA 0.549 4.669 4.120 -0.000 0.000 0.308 3 V C 0.369 176.398 176.094 -0.108 0.000 1.048 3 V CA -0.832 61.411 62.300 -0.095 0.000 0.928 3 V CB 2.017 33.803 31.823 -0.062 0.000 1.004 3 V HN 0.935 nan 8.190 nan 0.000 0.444 4 G N 3.228 111.853 108.800 -0.292 0.000 2.513 4 G HA2 0.751 4.711 3.960 -0.000 0.000 0.317 4 G HA3 0.751 4.711 3.960 -0.000 0.000 0.317 4 G C -1.190 173.529 174.900 -0.302 0.000 1.277 4 G CA -0.546 44.329 45.100 -0.375 0.000 0.955 4 G HN 0.587 nan 8.290 nan 0.000 0.484 5 I N 1.758 122.317 120.570 -0.019 0.000 2.355 5 I HA 0.202 4.372 4.170 -0.000 0.000 0.288 5 I C -0.574 175.667 176.117 0.205 0.000 0.999 5 I CA -0.835 60.519 61.300 0.090 0.000 1.163 5 I CB 1.957 40.108 38.000 0.250 0.000 1.316 5 I HN 0.320 nan 8.210 nan 0.000 0.454 6 N N 5.044 123.859 118.700 0.191 0.000 2.485 6 N HA 0.553 5.292 4.740 -0.000 0.000 0.243 6 N C -0.151 175.533 175.510 0.289 0.000 0.987 6 N CA 0.131 53.382 53.050 0.335 0.000 0.940 6 N CB 1.045 39.802 38.487 0.450 0.000 1.122 6 N HN 0.841 nan 8.380 nan 0.000 0.509 7 G N 3.061 112.029 108.800 0.280 0.000 2.721 7 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.462 7 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.462 7 G C -0.645 174.421 174.900 0.278 0.000 1.062 7 G CA -0.815 44.426 45.100 0.236 0.000 1.233 7 G HN 0.486 nan 8.290 nan 0.000 0.545 8 F N 3.176 123.171 119.950 0.074 0.000 2.733 8 F HA 0.496 5.023 4.527 0.000 0.000 0.344 8 F C 1.239 177.066 175.800 0.045 0.000 1.179 8 F CA 0.089 58.116 58.000 0.045 0.000 1.316 8 F CB -0.166 38.838 39.000 0.007 0.000 1.577 8 F HN 0.546 nan 8.300 nan 0.000 0.591 9 G N 1.151 109.977 108.800 0.043 0.000 2.882 9 G HA2 0.134 4.094 3.960 -0.000 0.000 0.164 9 G HA3 0.134 4.094 3.960 -0.000 0.000 0.164 9 G C 1.169 176.033 174.900 -0.059 0.000 1.429 9 G CA -0.320 44.780 45.100 -0.000 0.000 1.059 9 G HN 0.111 nan 8.290 nan 0.000 0.581 10 R N -0.591 119.909 120.500 -0.001 0.000 2.080 10 R HA -0.022 4.318 4.340 -0.000 0.000 0.236 10 R C 2.440 178.753 176.300 0.023 0.000 1.137 10 R CA 0.858 56.968 56.100 0.018 0.000 0.943 10 R CB -1.003 29.328 30.300 0.052 0.000 0.846 10 R HN 0.390 nan 8.270 nan 0.000 0.431 11 I N -0.098 120.500 120.570 0.046 0.000 2.233 11 I HA -0.081 4.089 4.170 -0.000 0.000 0.243 11 I C 2.421 178.569 176.117 0.052 0.000 1.093 11 I CA 1.439 62.790 61.300 0.085 0.000 1.380 11 I CB -1.834 36.243 38.000 0.129 0.000 1.067 11 I HN 0.206 nan 8.210 nan 0.000 0.413 12 G N 1.189 110.010 108.800 0.034 0.000 2.491 12 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 12 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 12 G C 1.896 176.710 174.900 -0.142 0.000 1.180 12 G CA 0.567 45.693 45.100 0.042 0.000 0.774 12 G HN 0.318 nan 8.290 nan 0.000 0.562 13 R N -0.008 120.228 120.500 -0.441 0.000 2.092 13 R HA 0.002 4.342 4.340 -0.000 0.000 0.231 13 R C 2.373 178.593 176.300 -0.133 0.000 1.119 13 R CA 0.978 56.727 56.100 -0.586 0.000 0.970 13 R CB -0.317 29.617 30.300 -0.609 0.000 0.864 13 R HN 0.306 nan 8.270 nan 0.000 0.440 14 N N 0.448 119.107 118.700 -0.068 0.000 2.270 14 N HA -0.098 4.642 4.740 -0.000 0.000 0.181 14 N C 1.871 177.351 175.510 -0.051 0.000 1.016 14 N CA 0.851 53.878 53.050 -0.038 0.000 0.870 14 N CB 0.006 38.488 38.487 -0.008 0.000 0.979 14 N HN 0.004 nan 8.380 nan 0.000 0.431 15 V N 1.197 121.108 119.914 -0.005 0.000 2.343 15 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 15 V C 2.033 178.133 176.094 0.011 0.000 1.051 15 V CA 1.303 63.594 62.300 -0.016 0.000 1.036 15 V CB -0.624 31.228 31.823 0.049 0.000 0.654 15 V HN 0.160 nan 8.190 nan 0.000 0.451 16 F N 1.203 121.132 119.950 -0.034 0.000 2.095 16 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 16 F C 2.602 178.386 175.800 -0.027 0.000 1.104 16 F CA 1.820 59.840 58.000 0.034 0.000 1.232 16 F CB -0.342 38.754 39.000 0.159 0.000 0.987 16 F HN -0.030 nan 8.300 nan 0.000 0.475 17 R N 0.100 120.604 120.500 0.007 0.000 2.096 17 R HA -0.201 4.139 4.340 -0.000 0.000 0.240 17 R C 2.403 178.578 176.300 -0.208 0.000 1.139 17 R CA 1.462 57.504 56.100 -0.097 0.000 0.952 17 R CB -1.023 29.254 30.300 -0.039 0.000 0.854 17 R HN 0.420 nan 8.270 nan 0.000 0.436 18 A N 1.043 123.690 122.820 -0.288 0.000 1.930 18 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 18 A C 2.352 179.770 177.584 -0.277 0.000 1.175 18 A CA 1.503 53.276 52.037 -0.439 0.000 0.627 18 A CB -0.478 18.020 19.000 -0.836 0.000 0.815 18 A HN 0.407 nan 8.150 nan 0.000 0.443 19 A N -0.039 122.622 122.820 -0.266 0.000 1.933 19 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 19 A C 2.023 179.448 177.584 -0.266 0.000 1.175 19 A CA 1.386 53.279 52.037 -0.240 0.000 0.628 19 A CB -0.628 18.228 19.000 -0.240 0.000 0.814 19 A HN 0.477 nan 8.150 nan 0.000 0.444 20 L N -1.112 119.894 121.223 -0.363 0.000 2.349 20 L HA -0.170 4.170 4.340 -0.000 0.000 0.220 20 L C 1.915 178.692 176.870 -0.154 0.000 1.130 20 L CA 1.308 55.974 54.840 -0.289 0.000 0.791 20 L CB -0.290 41.593 42.059 -0.295 0.000 0.918 20 L HN 0.396 nan 8.230 nan 0.000 0.444 21 K N -1.013 119.312 120.400 -0.124 0.000 2.358 21 K HA 0.081 4.401 4.320 -0.000 0.000 0.197 21 K C 0.440 177.012 176.600 -0.047 0.000 1.025 21 K CA -0.108 56.143 56.287 -0.060 0.000 1.104 21 K CB 0.293 32.786 32.500 -0.011 0.000 0.855 21 K HN 0.041 nan 8.250 nan 0.000 0.531 22 N N 1.514 120.173 118.700 -0.069 0.000 2.524 22 N HA 0.123 4.863 4.740 -0.000 0.000 0.261 22 N C -2.168 173.309 175.510 -0.055 0.000 0.998 22 N CA -1.956 51.064 53.050 -0.050 0.000 0.915 22 N CB 1.578 40.036 38.487 -0.049 0.000 1.187 22 N HN -0.155 nan 8.380 nan 0.000 0.507 23 P HA -0.032 nan 4.420 nan 0.000 0.225 23 P C 0.224 177.505 177.300 -0.031 0.000 1.148 23 P CA 0.757 63.835 63.100 -0.036 0.000 0.779 23 P CB 0.642 32.326 31.700 -0.026 0.000 0.780 24 D N 0.399 120.781 120.400 -0.030 0.000 2.363 24 D HA 0.047 4.687 4.640 -0.000 0.000 0.220 24 D C 1.133 177.414 176.300 -0.032 0.000 0.994 24 D CA 0.481 54.465 54.000 -0.027 0.000 0.890 24 D CB 0.171 40.956 40.800 -0.024 0.000 0.906 24 D HN 0.398 nan 8.370 nan 0.000 0.530 25 I N -1.610 118.935 120.570 -0.041 0.000 2.436 25 I HA 0.431 4.601 4.170 -0.000 0.000 0.289 25 I C -0.720 175.372 176.117 -0.043 0.000 1.010 25 I CA -0.884 60.389 61.300 -0.044 0.000 1.098 25 I CB 2.458 40.425 38.000 -0.054 0.000 1.266 25 I HN -0.346 nan 8.210 nan 0.000 0.434 26 E N 6.311 126.496 120.200 -0.025 0.000 2.155 26 E HA 0.421 4.771 4.350 -0.000 0.000 0.264 26 E C -1.555 175.055 176.600 0.018 0.000 0.886 26 E CA -0.799 55.596 56.400 -0.008 0.000 0.752 26 E CB 2.152 31.853 29.700 0.002 0.000 1.133 26 E HN 0.669 nan 8.360 nan 0.000 0.414 27 V N 6.308 126.253 119.914 0.051 0.000 2.372 27 V HA 0.026 4.146 4.120 -0.000 0.000 0.261 27 V C 1.235 177.409 176.094 0.133 0.000 1.055 27 V CA -0.099 62.275 62.300 0.124 0.000 0.930 27 V CB 0.649 32.643 31.823 0.284 0.000 1.031 27 V HN 0.728 nan 8.190 nan 0.000 0.479 28 V N 2.156 122.128 119.914 0.096 0.000 3.354 28 V HA 0.681 4.801 4.120 -0.000 0.000 0.258 28 V C 0.707 176.860 176.094 0.097 0.000 1.159 28 V CA 0.892 63.247 62.300 0.092 0.000 1.125 28 V CB -0.029 31.843 31.823 0.083 0.000 0.774 28 V HN 0.863 nan 8.190 nan 0.000 0.464 29 A N 0.052 122.944 122.820 0.121 0.000 2.612 29 A HA 0.821 5.141 4.320 -0.000 0.000 0.293 29 A C -0.930 176.720 177.584 0.109 0.000 1.075 29 A CA 0.048 52.158 52.037 0.122 0.000 0.680 29 A CB 1.905 21.049 19.000 0.240 0.000 1.279 29 A HN 1.483 nan 8.150 nan 0.000 0.411 30 V N -0.791 119.118 119.914 -0.009 0.000 3.049 30 V HA 0.925 5.045 4.120 -0.000 0.000 0.309 30 V C -1.016 175.070 176.094 -0.015 0.000 1.148 30 V CA -0.819 61.433 62.300 -0.080 0.000 0.990 30 V CB 1.883 33.324 31.823 -0.638 0.000 1.039 30 V HN 1.194 nan 8.190 nan 0.000 0.430 31 N N 1.303 120.067 118.700 0.108 0.000 2.225 31 N HA 0.737 5.477 4.740 -0.000 0.000 0.298 31 N C -0.964 174.625 175.510 0.132 0.000 1.076 31 N CA -0.073 53.040 53.050 0.105 0.000 0.792 31 N CB 2.753 41.340 38.487 0.167 0.000 1.498 31 N HN 1.108 nan 8.380 nan 0.000 0.474 32 D N 0.812 121.268 120.400 0.093 0.000 3.703 32 D HA 0.452 5.092 4.640 -0.000 0.000 0.315 32 D C -0.801 175.551 176.300 0.086 0.000 1.464 32 D CA -0.449 53.621 54.000 0.117 0.000 0.982 32 D CB 0.667 41.545 40.800 0.129 0.000 1.391 32 D HN 0.359 nan 8.370 nan 0.000 0.625 33 L N 0.544 121.813 121.223 0.077 0.000 3.289 33 L HA 0.409 4.749 4.340 -0.000 0.000 0.291 33 L C 0.023 176.920 176.870 0.045 0.000 1.279 33 L CA -0.074 54.800 54.840 0.057 0.000 1.025 33 L CB 1.156 43.249 42.059 0.057 0.000 1.413 33 L HN 0.255 nan 8.230 nan 0.000 0.593 37 A N -0.018 122.801 122.820 -0.001 0.000 1.930 37 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 37 A C 1.617 179.214 177.584 0.023 0.000 1.175 37 A CA 1.540 53.572 52.037 -0.007 0.000 0.627 37 A CB -0.861 18.127 19.000 -0.020 0.000 0.815 37 A HN 0.532 nan 8.150 nan 0.000 0.443 38 N N -0.035 118.683 118.700 0.031 0.000 2.084 38 N HA -0.119 4.621 4.740 -0.000 0.000 0.190 38 N C 1.754 177.317 175.510 0.088 0.000 1.030 38 N CA 2.034 55.115 53.050 0.052 0.000 0.849 38 N CB -0.786 37.722 38.487 0.035 0.000 1.012 38 N HN 0.480 nan 8.380 nan 0.000 0.423 39 T N 2.365 116.966 114.554 0.078 0.000 2.708 39 T HA 0.002 4.352 4.350 -0.000 0.000 0.266 39 T C 2.154 176.947 174.700 0.154 0.000 1.037 39 T CA 0.662 62.830 62.100 0.113 0.000 1.146 39 T CB -0.239 68.678 68.868 0.082 0.000 0.865 39 T HN 0.148 nan 8.240 nan 0.000 0.435 40 L N 0.768 122.067 121.223 0.126 0.000 2.083 40 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 40 L C 3.059 180.021 176.870 0.153 0.000 1.083 40 L CA 1.120 56.062 54.840 0.170 0.000 0.752 40 L CB -0.745 41.397 42.059 0.137 0.000 0.899 40 L HN 0.248 nan 8.230 nan 0.000 0.433 41 A N -0.504 122.381 122.820 0.108 0.000 1.933 41 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 41 A C 2.106 179.744 177.584 0.090 0.000 1.175 41 A CA 1.853 53.937 52.037 0.079 0.000 0.628 41 A CB -0.722 18.317 19.000 0.064 0.000 0.814 41 A HN 0.502 nan 8.150 nan 0.000 0.444 42 H N -0.448 118.662 119.070 0.067 0.000 2.395 42 H HA 0.127 4.683 4.556 -0.000 0.000 0.299 42 H C 1.707 177.110 175.328 0.125 0.000 1.070 42 H CA 1.568 57.687 56.048 0.117 0.000 1.356 42 H CB -0.173 29.678 29.762 0.149 0.000 1.401 42 H HN 0.348 nan 8.280 nan 0.000 0.524 43 L N -0.545 120.742 121.223 0.106 0.000 2.093 43 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 43 L C 2.198 179.050 176.870 -0.030 0.000 1.085 43 L CA 0.536 55.403 54.840 0.044 0.000 0.755 43 L CB -0.278 41.835 42.059 0.090 0.000 0.904 43 L HN 0.297 nan 8.230 nan 0.000 0.435 44 L N 0.018 121.229 121.223 -0.020 0.000 2.027 44 L HA -0.194 4.146 4.340 -0.000 0.000 0.206 44 L C 2.479 179.280 176.870 -0.114 0.000 1.074 44 L CA 1.827 56.644 54.840 -0.038 0.000 0.745 44 L CB -0.466 41.611 42.059 0.031 0.000 0.898 44 L HN 0.106 nan 8.230 nan 0.000 0.433 45 K N -1.447 118.801 120.400 -0.254 0.000 2.026 45 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 45 K C -0.295 175.933 176.600 -0.621 0.000 1.048 45 K CA 1.218 57.188 56.287 -0.529 0.000 0.929 45 K CB -0.259 31.698 32.500 -0.906 0.000 0.713 45 K HN 0.168 nan 8.250 nan 0.000 0.439 46 Y N 0.642 120.847 120.300 -0.159 0.000 2.328 46 Y HA 0.281 4.831 4.550 -0.000 0.000 0.337 46 Y C -0.534 175.309 175.900 -0.095 0.000 0.966 46 Y CA -1.486 56.531 58.100 -0.138 0.000 1.136 46 Y CB 1.215 39.544 38.460 -0.219 0.000 1.170 46 Y HN -0.078 nan 8.280 nan 0.000 0.470 47 D N 1.491 121.943 120.400 0.086 0.000 2.492 47 D HA 0.199 4.839 4.640 -0.000 0.000 0.248 47 D C 0.150 176.468 176.300 0.030 0.000 1.101 47 D CA -0.134 53.897 54.000 0.051 0.000 0.840 47 D CB 1.883 42.722 40.800 0.066 0.000 1.209 47 D HN 0.565 nan 8.370 nan 0.000 0.524 48 S N 1.821 117.527 115.700 0.010 0.000 2.442 48 S HA -0.084 4.386 4.470 -0.000 0.000 0.236 48 S C 1.780 176.339 174.600 -0.067 0.000 1.007 48 S CA 0.526 58.720 58.200 -0.010 0.000 0.965 48 S CB 0.393 63.596 63.200 0.005 0.000 0.773 48 S HN 0.464 nan 8.310 nan 0.000 0.504 49 V N 0.127 119.951 119.914 -0.149 0.000 2.690 49 V HA 0.073 4.193 4.120 -0.000 0.000 0.240 49 V C 1.363 177.203 176.094 -0.422 0.000 1.078 49 V CA 0.801 62.895 62.300 -0.344 0.000 1.102 49 V CB -0.308 31.176 31.823 -0.566 0.000 0.800 49 V HN 0.471 nan 8.190 nan 0.000 0.479 50 H N 0.133 119.206 119.070 0.006 0.000 2.594 50 H HA 0.473 5.029 4.556 -0.000 0.000 0.279 50 H C 1.225 176.559 175.328 0.010 0.000 1.042 50 H CA 0.734 56.786 56.048 0.006 0.000 1.177 50 H CB 0.347 30.115 29.762 0.010 0.000 1.524 50 H HN 0.472 nan 8.280 nan 0.000 0.537 51 G N 1.658 110.505 108.800 0.078 0.000 2.693 51 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.226 51 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.226 51 G C -0.403 174.542 174.900 0.076 0.000 1.354 51 G CA -0.768 44.376 45.100 0.072 0.000 0.873 51 G HN 0.359 nan 8.290 nan 0.000 0.562 52 R N -0.703 119.839 120.500 0.070 0.000 2.491 52 R HA 0.408 4.748 4.340 -0.000 0.000 0.283 52 R C 0.632 176.933 176.300 0.001 0.000 1.072 52 R CA -0.507 55.610 56.100 0.027 0.000 1.048 52 R CB 0.629 30.957 30.300 0.048 0.000 0.983 52 R HN 0.632 nan 8.270 nan 0.000 0.450 53 L N 2.556 123.756 121.223 -0.039 0.000 2.410 53 L HA 0.045 4.385 4.340 -0.000 0.000 0.273 53 L C -0.204 176.659 176.870 -0.011 0.000 1.144 53 L CA 0.229 55.064 54.840 -0.009 0.000 0.863 53 L CB 0.645 42.703 42.059 -0.001 0.000 1.140 53 L HN 0.499 nan 8.230 nan 0.000 0.463 54 D N 4.875 125.278 120.400 0.005 0.000 2.508 54 D HA 0.570 5.210 4.640 -0.000 0.000 0.224 54 D C -0.603 175.701 176.300 0.007 0.000 1.171 54 D CA 0.728 54.730 54.000 0.004 0.000 1.006 54 D CB -0.111 40.692 40.800 0.006 0.000 1.073 54 D HN 0.833 nan 8.370 nan 0.000 0.513 55 A N 2.484 125.308 122.820 0.007 0.000 2.549 55 A HA 0.373 4.693 4.320 -0.000 0.000 0.291 55 A C -0.993 176.601 177.584 0.016 0.000 1.034 55 A CA -0.861 51.187 52.037 0.018 0.000 0.655 55 A CB 0.899 19.922 19.000 0.039 0.000 1.299 55 A HN 0.147 nan 8.150 nan 0.000 0.427 56 E N 0.836 121.051 120.200 0.025 0.000 2.180 56 E HA 0.460 4.810 4.350 -0.000 0.000 0.283 56 E C -1.009 175.612 176.600 0.034 0.000 1.061 56 E CA 0.115 56.528 56.400 0.023 0.000 0.861 56 E CB 1.205 30.920 29.700 0.024 0.000 1.056 56 E HN 0.450 nan 8.360 nan 0.000 0.407 57 V N 3.389 123.313 119.914 0.017 0.000 2.444 57 V HA 0.453 4.573 4.120 -0.000 0.000 0.294 57 V C 0.107 176.212 176.094 0.018 0.000 1.022 57 V CA -0.548 61.766 62.300 0.023 0.000 0.850 57 V CB 1.589 33.414 31.823 0.002 0.000 0.992 57 V HN 0.740 nan 8.190 nan 0.000 0.426 58 S N 3.669 119.384 115.700 0.026 0.000 2.705 58 S HA 0.863 5.333 4.470 -0.000 0.000 0.280 58 S C -1.247 173.367 174.600 0.022 0.000 1.174 58 S CA -0.831 57.385 58.200 0.027 0.000 0.823 58 S CB 2.162 65.377 63.200 0.026 0.000 1.162 58 S HN 0.394 nan 8.310 nan 0.000 0.487 59 V N 2.090 122.017 119.914 0.022 0.000 2.540 59 V HA 0.615 4.735 4.120 -0.000 0.000 0.302 59 V C -0.836 175.265 176.094 0.012 0.000 1.035 59 V CA -0.646 61.662 62.300 0.014 0.000 0.873 59 V CB 1.627 33.459 31.823 0.016 0.000 0.992 59 V HN 0.943 nan 8.190 nan 0.000 0.428 60 N N 3.284 121.988 118.700 0.007 0.000 2.491 60 N HA 0.523 5.263 4.740 -0.000 0.000 0.274 60 N C 0.279 175.789 175.510 0.001 0.000 1.023 60 N CA 0.853 53.907 53.050 0.006 0.000 0.902 60 N CB 2.059 40.551 38.487 0.008 0.000 1.267 60 N HN 1.018 nan 8.380 nan 0.000 0.503 61 G N 4.215 113.016 108.800 0.001 0.000 2.509 61 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.259 61 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.259 61 G C 0.324 175.221 174.900 -0.006 0.000 1.169 61 G CA 0.401 45.500 45.100 -0.003 0.000 0.953 61 G HN 0.622 nan 8.290 nan 0.000 0.563 62 N N 1.591 120.284 118.700 -0.011 0.000 2.235 62 N HA 0.168 4.908 4.740 -0.000 0.000 0.209 62 N C 0.385 175.880 175.510 -0.026 0.000 1.122 62 N CA 0.616 53.656 53.050 -0.016 0.000 0.845 62 N CB -0.190 38.285 38.487 -0.019 0.000 1.004 62 N HN 0.624 nan 8.380 nan 0.000 0.499 63 N N -0.612 118.074 118.700 -0.023 0.000 2.477 63 N HA 0.375 5.115 4.740 -0.000 0.000 0.284 63 N C -1.003 174.488 175.510 -0.031 0.000 1.182 63 N CA -0.720 52.311 53.050 -0.033 0.000 0.949 63 N CB 1.747 40.221 38.487 -0.021 0.000 1.204 63 N HN -0.033 nan 8.380 nan 0.000 0.526 64 L N 1.065 122.259 121.223 -0.049 0.000 2.360 64 L HA 0.538 4.878 4.340 -0.000 0.000 0.271 64 L C -0.633 176.234 176.870 -0.005 0.000 1.057 64 L CA -0.866 53.950 54.840 -0.041 0.000 0.803 64 L CB 1.536 43.535 42.059 -0.101 0.000 1.207 64 L HN 0.204 nan 8.230 nan 0.000 0.445 65 V N 3.135 123.060 119.914 0.017 0.000 2.409 65 V HA 0.330 4.449 4.120 -0.000 0.000 0.290 65 V C -0.402 175.730 176.094 0.063 0.000 1.017 65 V CA -0.541 61.783 62.300 0.039 0.000 0.841 65 V CB 1.919 33.760 31.823 0.030 0.000 1.003 65 V HN 0.391 nan 8.190 nan 0.000 0.426 66 V N 5.361 125.337 119.914 0.104 0.000 2.350 66 V HA 0.465 4.585 4.120 -0.000 0.000 0.285 66 V C 0.359 176.512 176.094 0.099 0.000 1.014 66 V CA -0.717 61.669 62.300 0.142 0.000 0.831 66 V CB 1.282 33.288 31.823 0.305 0.000 1.000 66 V HN 0.989 nan 8.190 nan 0.000 0.433 67 N N 4.382 123.122 118.700 0.067 0.000 2.727 67 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 67 N C 1.213 176.745 175.510 0.036 0.000 1.048 67 N CA 1.447 54.522 53.050 0.042 0.000 0.714 67 N CB -1.077 37.429 38.487 0.032 0.000 0.959 67 N HN 1.467 nan 8.380 nan 0.000 0.544 68 G N -1.769 107.054 108.800 0.037 0.000 2.179 68 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.260 68 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.260 68 G C -0.057 174.863 174.900 0.034 0.000 0.977 68 G CA 0.821 45.940 45.100 0.031 0.000 0.641 68 G HN 0.374 nan 8.290 nan 0.000 0.533 69 K N 0.981 121.409 120.400 0.047 0.000 2.213 69 K HA 0.461 4.781 4.320 -0.000 0.000 0.270 69 K C -0.088 176.548 176.600 0.060 0.000 1.002 69 K CA -0.635 55.682 56.287 0.051 0.000 0.868 69 K CB 1.941 34.476 32.500 0.058 0.000 1.093 69 K HN 0.486 nan 8.250 nan 0.000 0.454 70 E N 3.491 123.718 120.200 0.045 0.000 2.229 70 E HA 0.172 4.522 4.350 -0.000 0.000 0.283 70 E C -0.612 176.012 176.600 0.041 0.000 1.030 70 E CA -0.531 55.890 56.400 0.036 0.000 0.836 70 E CB 0.567 30.280 29.700 0.023 0.000 1.068 70 E HN 0.268 nan 8.360 nan 0.000 0.401 71 I N 6.213 126.800 120.570 0.027 0.000 2.362 71 I HA 0.264 4.434 4.170 -0.000 0.000 0.289 71 I C 0.275 176.371 176.117 -0.035 0.000 0.994 71 I CA -0.844 60.463 61.300 0.012 0.000 1.158 71 I CB 0.925 38.922 38.000 -0.006 0.000 1.315 71 I HN 0.592 nan 8.210 nan 0.000 0.451 72 I N 6.045 126.606 120.570 -0.015 0.000 2.648 72 I HA 0.062 4.232 4.170 -0.000 0.000 0.284 72 I C 0.109 176.184 176.117 -0.070 0.000 1.153 72 I CA -0.003 61.280 61.300 -0.029 0.000 1.426 72 I CB 0.672 38.671 38.000 -0.001 0.000 1.381 72 I HN 0.178 nan 8.210 nan 0.000 0.571 73 V N 7.425 127.291 119.914 -0.080 0.000 2.370 73 V HA 0.318 4.438 4.120 -0.000 0.000 0.283 73 V C 0.126 176.176 176.094 -0.073 0.000 1.023 73 V CA -0.728 61.510 62.300 -0.105 0.000 0.857 73 V CB 1.296 33.055 31.823 -0.106 0.000 0.985 73 V HN 0.655 nan 8.190 nan 0.000 0.443 74 K N 2.801 123.158 120.400 -0.070 0.000 2.185 74 K HA 0.856 5.176 4.320 -0.000 0.000 0.240 74 K C -0.104 176.472 176.600 -0.040 0.000 0.983 74 K CA -0.598 55.647 56.287 -0.071 0.000 0.873 74 K CB 2.093 34.522 32.500 -0.117 0.000 1.118 74 K HN 0.688 nan 8.250 nan 0.000 0.441 75 A N 2.111 124.910 122.820 -0.036 0.000 3.176 75 A HA 0.162 4.482 4.320 -0.000 0.000 0.265 75 A C -0.951 176.629 177.584 -0.007 0.000 0.936 75 A CA -0.466 51.567 52.037 -0.007 0.000 1.033 75 A CB 0.310 19.307 19.000 -0.006 0.000 1.158 75 A HN 0.479 nan 8.150 nan 0.000 0.485 76 E N 0.740 120.932 120.200 -0.013 0.000 2.055 76 E HA 0.178 4.528 4.350 -0.000 0.000 0.274 76 E C 0.868 177.490 176.600 0.036 0.000 0.949 76 E CA -0.405 55.985 56.400 -0.018 0.000 0.775 76 E CB 1.349 31.001 29.700 -0.080 0.000 1.097 76 E HN 0.612 nan 8.360 nan 0.000 0.404 77 R N 2.280 122.810 120.500 0.050 0.000 2.148 77 R HA -0.100 4.240 4.340 -0.000 0.000 0.227 77 R C -0.313 176.058 176.300 0.118 0.000 1.103 77 R CA 0.943 57.106 56.100 0.105 0.000 0.983 77 R CB 0.319 30.667 30.300 0.080 0.000 0.874 77 R HN 0.256 nan 8.270 nan 0.000 0.451 78 D N -0.067 120.345 120.400 0.021 0.000 2.359 78 D HA 0.151 4.791 4.640 -0.000 0.000 0.230 78 D C -1.843 174.374 176.300 -0.139 0.000 1.118 78 D CA -2.086 51.880 54.000 -0.057 0.000 0.844 78 D CB 1.928 42.692 40.800 -0.059 0.000 1.059 78 D HN -0.041 nan 8.370 nan 0.000 0.493 79 P HA -0.191 nan 4.420 nan 0.000 0.216 79 P C 0.987 178.131 177.300 -0.261 0.000 1.150 79 P CA 0.892 63.783 63.100 -0.348 0.000 0.843 79 P CB 0.293 31.527 31.700 -0.777 0.000 0.787 80 E N -0.804 119.257 120.200 -0.231 0.000 2.265 80 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 80 E C 1.010 177.526 176.600 -0.141 0.000 0.996 80 E CA 0.758 57.064 56.400 -0.156 0.000 0.832 80 E CB -0.461 29.164 29.700 -0.125 0.000 0.756 80 E HN 0.431 nan 8.360 nan 0.000 0.491 81 N N -0.324 118.283 118.700 -0.156 0.000 2.336 81 N HA 0.049 4.789 4.740 -0.000 0.000 0.189 81 N C 1.289 176.661 175.510 -0.230 0.000 1.113 81 N CA -0.248 52.711 53.050 -0.153 0.000 0.858 81 N CB 0.320 38.736 38.487 -0.117 0.000 0.970 81 N HN 0.094 nan 8.380 nan 0.000 0.471 82 L N 0.868 121.886 121.223 -0.342 0.000 2.201 82 L HA 0.002 4.342 4.340 -0.000 0.000 0.212 82 L C 1.125 177.604 176.870 -0.652 0.000 1.105 82 L CA 0.226 54.678 54.840 -0.648 0.000 0.775 82 L CB -0.400 40.999 42.059 -1.100 0.000 0.913 82 L HN 0.136 nan 8.230 nan 0.000 0.440 83 A N -1.137 121.448 122.820 -0.392 0.000 2.739 83 A HA -0.238 4.082 4.320 -0.000 0.000 0.296 83 A C 0.836 178.345 177.584 -0.126 0.000 1.488 83 A CA 0.954 52.870 52.037 -0.202 0.000 0.746 83 A CB -2.388 16.521 19.000 -0.152 0.000 1.047 83 A HN 0.629 nan 8.150 nan 0.000 0.477 84 W N -0.722 120.596 121.300 0.030 0.000 2.338 84 W HA -0.024 4.636 4.660 -0.000 0.000 0.304 84 W C 2.291 178.821 176.519 0.018 0.000 1.212 84 W CA 1.180 58.543 57.345 0.030 0.000 1.264 84 W CB -0.451 29.036 29.460 0.046 0.000 1.142 84 W HN 0.710 nan 8.180 nan 0.000 0.512 85 G N 0.393 109.333 108.800 0.233 0.000 2.450 85 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 85 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 85 G C 1.204 176.158 174.900 0.090 0.000 1.130 85 G CA 1.056 46.237 45.100 0.135 0.000 0.760 85 G HN 0.330 nan 8.290 nan 0.000 0.557 86 E N -0.038 120.202 120.200 0.066 0.000 2.265 86 E HA -0.053 4.297 4.350 -0.000 0.000 0.196 86 E C 1.944 178.573 176.600 0.048 0.000 0.996 86 E CA 0.771 57.193 56.400 0.037 0.000 0.832 86 E CB -0.104 29.599 29.700 0.005 0.000 0.756 86 E HN 0.794 nan 8.360 nan 0.000 0.491 87 I N -4.589 116.031 120.570 0.083 0.000 3.936 87 I HA 0.430 4.600 4.170 -0.000 0.000 0.330 87 I C 0.881 177.056 176.117 0.097 0.000 1.509 87 I CA -0.025 61.326 61.300 0.086 0.000 1.126 87 I CB 0.475 38.536 38.000 0.101 0.000 1.115 87 I HN -0.004 nan 8.210 nan 0.000 0.424 88 G N 1.971 110.827 108.800 0.092 0.000 2.203 88 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.263 88 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.263 88 G C 0.160 175.105 174.900 0.076 0.000 1.012 88 G CA 0.312 45.456 45.100 0.074 0.000 0.749 88 G HN 0.344 nan 8.290 nan 0.000 0.512 89 V N 0.803 120.790 119.914 0.123 0.000 2.470 89 V HA 0.200 4.320 4.120 -0.000 0.000 0.276 89 V C 1.146 177.242 176.094 0.003 0.000 1.040 89 V CA 0.440 62.777 62.300 0.062 0.000 1.008 89 V CB 1.352 33.242 31.823 0.112 0.000 0.990 89 V HN 0.313 nan 8.190 nan 0.000 0.477 90 D N 3.667 124.043 120.400 -0.039 0.000 2.259 90 D HA 0.224 4.864 4.640 -0.000 0.000 0.216 90 D C 0.484 176.731 176.300 -0.089 0.000 0.961 90 D CA 1.029 55.006 54.000 -0.039 0.000 0.878 90 D CB 0.603 41.391 40.800 -0.019 0.000 1.009 90 D HN 0.425 nan 8.370 nan 0.000 0.490 91 I N 1.218 121.703 120.570 -0.142 0.000 2.433 91 I HA 0.237 4.407 4.170 -0.000 0.000 0.292 91 I C -0.683 175.237 176.117 -0.328 0.000 1.001 91 I CA -0.784 60.410 61.300 -0.178 0.000 1.119 91 I CB 2.870 40.798 38.000 -0.119 0.000 1.289 91 I HN -0.391 nan 8.210 nan 0.000 0.438 92 V N 6.831 126.503 119.914 -0.403 0.000 2.384 92 V HA 0.277 4.397 4.120 -0.000 0.000 0.287 92 V C 0.021 175.893 176.094 -0.370 0.000 1.020 92 V CA -0.740 61.192 62.300 -0.614 0.000 0.850 92 V CB 2.021 33.247 31.823 -0.995 0.000 0.987 92 V HN 0.391 nan 8.190 nan 0.000 0.436 93 V N 4.297 124.049 119.914 -0.269 0.000 2.372 93 V HA 0.229 4.349 4.120 -0.000 0.000 0.261 93 V C 0.358 176.411 176.094 -0.069 0.000 1.055 93 V CA -0.302 61.933 62.300 -0.108 0.000 0.930 93 V CB 1.206 33.012 31.823 -0.028 0.000 1.031 93 V HN 0.922 nan 8.190 nan 0.000 0.479 94 E N 4.410 124.601 120.200 -0.016 0.000 1.941 94 E HA 0.230 4.580 4.350 -0.000 0.000 0.275 94 E C 0.511 177.204 176.600 0.154 0.000 1.113 94 E CA -0.125 56.341 56.400 0.111 0.000 0.878 94 E CB 0.511 30.335 29.700 0.207 0.000 1.070 94 E HN 0.650 nan 8.360 nan 0.000 0.399 95 S N 1.363 117.160 115.700 0.161 0.000 2.809 95 S HA 0.051 4.521 4.470 -0.000 0.000 0.248 95 S C 0.999 175.670 174.600 0.117 0.000 1.071 95 S CA 0.012 58.294 58.200 0.137 0.000 1.059 95 S CB -0.071 63.212 63.200 0.137 0.000 0.923 95 S HN 0.444 nan 8.310 nan 0.000 0.516 96 T N -2.309 112.314 114.554 0.115 0.000 3.035 96 T HA 0.420 4.770 4.350 -0.000 0.000 0.259 96 T C 1.829 176.497 174.700 -0.053 0.000 1.078 96 T CA 1.052 63.176 62.100 0.040 0.000 1.132 96 T CB -0.508 68.363 68.868 0.005 0.000 0.900 96 T HN 1.338 nan 8.240 nan 0.000 0.480 97 G N 1.739 110.505 108.800 -0.056 0.000 2.175 97 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 97 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 97 G C 1.138 175.935 174.900 -0.172 0.000 0.982 97 G CA 0.220 45.275 45.100 -0.076 0.000 0.641 97 G HN 0.509 nan 8.290 nan 0.000 0.527 98 R N -0.514 119.750 120.500 -0.393 0.000 2.265 98 R HA 0.315 4.655 4.340 -0.000 0.000 0.194 98 R C 0.412 176.360 176.300 -0.587 0.000 0.931 98 R CA 0.371 56.103 56.100 -0.614 0.000 1.032 98 R CB -0.090 29.607 30.300 -1.005 0.000 0.980 98 R HN 0.450 nan 8.270 nan 0.000 0.497 99 F N 1.222 121.218 119.950 0.077 0.000 2.627 99 F HA 0.250 4.777 4.527 -0.000 0.000 0.329 99 F C 1.200 177.052 175.800 0.087 0.000 1.378 99 F CA -0.825 57.222 58.000 0.079 0.000 1.134 99 F CB 0.389 39.449 39.000 0.100 0.000 1.229 99 F HN -0.145 nan 8.300 nan 0.000 0.537 100 T N -3.335 111.318 114.554 0.165 0.000 3.081 100 T HA 0.122 4.472 4.350 -0.000 0.000 0.255 100 T C 0.759 175.531 174.700 0.119 0.000 1.113 100 T CA 0.072 62.249 62.100 0.128 0.000 1.082 100 T CB -0.015 68.897 68.868 0.074 0.000 0.939 100 T HN 0.128 nan 8.240 nan 0.000 0.506 101 K N 1.370 121.847 120.400 0.129 0.000 2.218 101 K HA 0.340 4.660 4.320 -0.000 0.000 0.276 101 K C 1.346 178.013 176.600 0.110 0.000 1.022 101 K CA -0.659 55.690 56.287 0.103 0.000 0.946 101 K CB 1.234 33.790 32.500 0.094 0.000 1.000 101 K HN 0.015 nan 8.250 nan 0.000 0.468 102 R N 2.748 123.300 120.500 0.086 0.000 2.112 102 R HA -0.261 4.079 4.340 -0.000 0.000 0.242 102 R C 1.708 178.051 176.300 0.072 0.000 1.137 102 R CA 2.509 58.659 56.100 0.082 0.000 0.944 102 R CB -0.093 30.247 30.300 0.067 0.000 0.857 102 R HN 0.846 nan 8.270 nan 0.000 0.435 103 E N -0.112 120.123 120.200 0.058 0.000 2.097 103 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 103 E C 1.234 177.842 176.600 0.014 0.000 1.000 103 E CA 1.706 58.127 56.400 0.036 0.000 0.804 103 E CB -0.306 29.415 29.700 0.035 0.000 0.740 103 E HN 0.445 nan 8.360 nan 0.000 0.454 104 D N 1.024 121.451 120.400 0.045 0.000 2.120 104 D HA -0.004 4.636 4.640 -0.000 0.000 0.202 104 D C 2.098 178.351 176.300 -0.077 0.000 0.972 104 D CA 1.453 55.443 54.000 -0.016 0.000 0.837 104 D CB -0.210 40.721 40.800 0.217 0.000 0.989 104 D HN 0.323 nan 8.370 nan 0.000 0.469 105 A N 1.320 124.194 122.820 0.090 0.000 1.930 105 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 105 A C 2.270 179.926 177.584 0.120 0.000 1.175 105 A CA 1.783 53.921 52.037 0.168 0.000 0.627 105 A CB -0.550 18.582 19.000 0.220 0.000 0.815 105 A HN 0.214 nan 8.150 nan 0.000 0.443 106 A N -0.128 122.735 122.820 0.071 0.000 2.125 106 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 106 A C 1.954 179.553 177.584 0.025 0.000 1.156 106 A CA 1.624 53.702 52.037 0.067 0.000 0.671 106 A CB -0.422 18.611 19.000 0.055 0.000 0.794 106 A HN 0.581 nan 8.150 nan 0.000 0.459 107 K N -0.948 119.408 120.400 -0.073 0.000 2.209 107 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 107 K C 1.659 178.224 176.600 -0.057 0.000 1.048 107 K CA 1.201 57.410 56.287 -0.130 0.000 0.940 107 K CB -0.256 32.071 32.500 -0.288 0.000 0.729 107 K HN 0.596 nan 8.250 nan 0.000 0.451 108 H N 0.679 119.811 119.070 0.103 0.000 2.423 108 H HA -0.033 4.523 4.556 -0.000 0.000 0.297 108 H C 2.078 177.525 175.328 0.198 0.000 1.075 108 H CA 0.998 57.194 56.048 0.246 0.000 1.342 108 H CB 0.011 29.872 29.762 0.166 0.000 1.395 108 H HN 0.152 nan 8.280 nan 0.000 0.530 109 L N 0.326 121.676 121.223 0.212 0.000 2.109 109 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 109 L C 2.295 179.223 176.870 0.097 0.000 1.086 109 L CA 0.997 55.913 54.840 0.127 0.000 0.760 109 L CB -0.318 41.790 42.059 0.082 0.000 0.910 109 L HN 0.211 nan 8.230 nan 0.000 0.437 110 E N 0.546 120.790 120.200 0.073 0.000 2.153 110 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 110 E C 1.947 178.579 176.600 0.053 0.000 0.988 110 E CA 1.027 57.450 56.400 0.039 0.000 0.811 110 E CB -0.084 29.619 29.700 0.004 0.000 0.746 110 E HN 0.454 nan 8.360 nan 0.000 0.466 111 A N 0.009 122.891 122.820 0.104 0.000 2.259 111 A HA 0.288 4.608 4.320 -0.000 0.000 0.208 111 A C 1.570 179.255 177.584 0.168 0.000 1.201 111 A CA 0.804 52.903 52.037 0.103 0.000 0.824 111 A CB -0.162 18.890 19.000 0.086 0.000 0.838 111 A HN 0.341 nan 8.150 nan 0.000 0.485 112 G N -2.336 106.565 108.800 0.168 0.000 2.201 112 G HA2 0.145 4.105 3.960 -0.000 0.000 0.212 112 G HA3 0.145 4.105 3.960 -0.000 0.000 0.212 112 G C 0.458 175.460 174.900 0.170 0.000 0.994 112 G CA 0.058 45.251 45.100 0.155 0.000 0.644 112 G HN 1.476 nan 8.290 nan 0.000 0.508 113 A N 0.046 122.991 122.820 0.208 0.000 2.332 113 A HA 0.733 5.053 4.320 -0.000 0.000 0.258 113 A C 1.305 178.915 177.584 0.043 0.000 1.087 113 A CA 0.579 52.665 52.037 0.081 0.000 0.802 113 A CB 0.549 19.521 19.000 -0.048 0.000 1.042 113 A HN 0.095 nan 8.150 nan 0.000 0.489 114 K N 0.052 120.458 120.400 0.011 0.000 2.308 114 K HA 0.164 4.484 4.320 -0.000 0.000 0.197 114 K C -0.134 176.496 176.600 0.051 0.000 1.049 114 K CA 0.924 57.218 56.287 0.012 0.000 0.991 114 K CB 0.224 32.735 32.500 0.018 0.000 0.836 114 K HN 0.562 nan 8.250 nan 0.000 0.500 115 K N 0.776 121.199 120.400 0.039 0.000 2.469 115 K HA 0.450 4.770 4.320 -0.000 0.000 0.254 115 K C -0.948 175.654 176.600 0.004 0.000 0.939 115 K CA -0.786 55.547 56.287 0.077 0.000 0.812 115 K CB 2.878 35.427 32.500 0.081 0.000 1.301 115 K HN -0.305 nan 8.250 nan 0.000 0.433 116 V N 2.948 122.889 119.914 0.045 0.000 2.577 116 V HA 0.467 4.587 4.120 -0.000 0.000 0.303 116 V C -0.371 175.737 176.094 0.024 0.000 1.042 116 V CA -0.795 61.505 62.300 0.000 0.000 0.872 116 V CB 1.878 33.748 31.823 0.079 0.000 0.998 116 V HN 0.610 nan 8.190 nan 0.000 0.423 117 I N 5.763 126.322 120.570 -0.017 0.000 2.330 117 I HA 0.416 4.586 4.170 -0.000 0.000 0.286 117 I C -0.237 175.908 176.117 0.046 0.000 1.025 117 I CA -0.271 61.033 61.300 0.008 0.000 1.197 117 I CB 1.173 39.156 38.000 -0.028 0.000 1.358 117 I HN 0.456 nan 8.210 nan 0.000 0.467 118 I N 5.597 126.217 120.570 0.084 0.000 2.379 118 I HA 0.024 4.194 4.170 -0.000 0.000 0.290 118 I C 1.134 177.341 176.117 0.149 0.000 1.063 118 I CA -0.018 61.354 61.300 0.121 0.000 1.351 118 I CB 0.991 39.066 38.000 0.125 0.000 1.410 118 I HN 0.618 nan 8.210 nan 0.000 0.505 119 S N 5.568 121.376 115.700 0.179 0.000 3.544 119 S HA 0.605 5.075 4.470 -0.000 0.000 0.227 119 S C 0.097 174.820 174.600 0.204 0.000 1.387 119 S CA -0.175 58.208 58.200 0.304 0.000 1.182 119 S CB -0.404 62.980 63.200 0.307 0.000 1.243 119 S HN 0.829 nan 8.310 nan 0.000 0.467 120 A N 0.798 123.720 122.820 0.170 0.000 2.441 120 A HA 0.653 4.973 4.320 -0.000 0.000 0.295 120 A C -3.285 174.341 177.584 0.071 0.000 0.992 120 A CA -1.320 50.751 52.037 0.058 0.000 0.603 120 A CB -0.311 18.696 19.000 0.010 0.000 1.385 120 A HN 0.356 nan 8.150 nan 0.000 0.470 121 P HA 0.366 nan 4.420 nan 0.000 0.273 121 P C -0.890 176.436 177.300 0.043 0.000 1.258 121 P CA 0.251 63.373 63.100 0.037 0.000 0.802 121 P CB 0.288 31.999 31.700 0.017 0.000 1.040 122 K N 1.249 121.677 120.400 0.047 0.000 2.553 122 K HA 0.272 4.592 4.320 -0.000 0.000 0.250 122 K C -0.719 175.907 176.600 0.042 0.000 0.953 122 K CA -0.622 55.688 56.287 0.039 0.000 0.800 122 K CB 1.397 33.920 32.500 0.038 0.000 1.243 122 K HN 0.379 nan 8.250 nan 0.000 0.435 123 N N 1.501 120.221 118.700 0.033 0.000 2.776 123 N HA -0.155 4.585 4.740 -0.000 0.000 0.250 123 N C -0.154 175.380 175.510 0.039 0.000 1.112 123 N CA 1.214 54.285 53.050 0.034 0.000 0.733 123 N CB -0.690 37.820 38.487 0.039 0.000 1.097 123 N HN 0.821 nan 8.380 nan 0.000 0.558 124 E N 0.948 121.169 120.200 0.034 0.000 2.371 124 E HA 0.128 4.478 4.350 -0.000 0.000 0.257 124 E C 0.324 176.930 176.600 0.011 0.000 1.134 124 E CA -0.043 56.378 56.400 0.034 0.000 0.919 124 E CB 0.812 30.530 29.700 0.030 0.000 1.025 124 E HN -0.064 nan 8.360 nan 0.000 0.438 125 D N 0.587 120.992 120.400 0.008 0.000 2.183 125 D HA 0.124 4.764 4.640 -0.000 0.000 0.203 125 D C 0.656 176.841 176.300 -0.192 0.000 0.969 125 D CA 1.027 55.015 54.000 -0.021 0.000 0.842 125 D CB 0.294 41.121 40.800 0.045 0.000 0.957 125 D HN 0.455 nan 8.370 nan 0.000 0.484 126 I N -1.003 119.441 120.570 -0.210 0.000 2.800 126 I HA 0.078 4.248 4.170 -0.000 0.000 0.294 126 I C -1.607 174.440 176.117 -0.117 0.000 1.538 126 I CA -0.255 60.884 61.300 -0.267 0.000 1.010 126 I CB 2.267 39.889 38.000 -0.630 0.000 1.381 126 I HN -0.341 nan 8.210 nan 0.000 0.462 127 T N 7.037 121.544 114.554 -0.080 0.000 2.797 127 T HA 0.685 5.035 4.350 -0.000 0.000 0.279 127 T C -0.576 174.103 174.700 -0.036 0.000 0.991 127 T CA -0.252 61.828 62.100 -0.033 0.000 0.979 127 T CB 1.035 69.893 68.868 -0.017 0.000 0.943 127 T HN 0.297 nan 8.240 nan 0.000 0.444 128 I N 2.319 122.874 120.570 -0.025 0.000 2.730 128 I HA 0.555 4.725 4.170 -0.000 0.000 0.298 128 I C -0.909 175.179 176.117 -0.049 0.000 1.089 128 I CA -1.167 60.109 61.300 -0.040 0.000 1.041 128 I CB 2.494 40.468 38.000 -0.043 0.000 1.235 128 I HN 0.242 nan 8.210 nan 0.000 0.423 129 V N 5.909 125.785 119.914 -0.063 0.000 2.380 129 V HA 0.308 4.428 4.120 -0.000 0.000 0.286 129 V C 0.176 176.211 176.094 -0.098 0.000 1.015 129 V CA -0.720 61.539 62.300 -0.068 0.000 0.834 129 V CB 1.470 33.261 31.823 -0.054 0.000 1.009 129 V HN 0.601 nan 8.190 nan 0.000 0.428 130 M N 3.274 122.800 119.600 -0.123 0.000 2.261 130 M HA 0.194 4.674 4.480 -0.000 0.000 0.350 130 M C 1.463 177.696 176.300 -0.111 0.000 1.343 130 M CA 1.528 56.736 55.300 -0.153 0.000 1.003 130 M CB -0.555 31.955 32.600 -0.150 0.000 1.848 130 M HN 1.047 nan 8.290 nan 0.000 0.456 131 G N 2.574 111.301 108.800 -0.122 0.000 2.194 131 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.236 131 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.236 131 G C 0.492 175.353 174.900 -0.065 0.000 0.987 131 G CA 0.207 45.261 45.100 -0.078 0.000 0.635 131 G HN 0.549 nan 8.290 nan 0.000 0.520 132 V N 0.480 120.348 119.914 -0.076 0.000 3.058 132 V HA 0.262 4.382 4.120 -0.000 0.000 0.233 132 V C 1.311 177.372 176.094 -0.054 0.000 1.255 132 V CA 1.609 63.874 62.300 -0.059 0.000 1.267 132 V CB 0.502 32.289 31.823 -0.060 0.000 1.049 132 V HN 0.735 nan 8.190 nan 0.000 0.486 133 N N 0.188 118.848 118.700 -0.067 0.000 2.361 133 N HA -0.039 4.701 4.740 -0.000 0.000 0.253 133 N C 1.240 176.723 175.510 -0.045 0.000 1.413 133 N CA 0.123 53.147 53.050 -0.042 0.000 0.821 133 N CB -0.132 38.339 38.487 -0.026 0.000 1.380 133 N HN 0.497 nan 8.380 nan 0.000 0.493 134 Q N 1.067 120.786 119.800 -0.135 0.000 2.437 134 Q HA -0.161 4.179 4.340 -0.000 0.000 0.210 134 Q C 0.159 176.153 176.000 -0.011 0.000 0.972 134 Q CA 1.820 57.497 55.803 -0.210 0.000 0.903 134 Q CB -0.544 27.783 28.738 -0.686 0.000 0.967 134 Q HN 0.553 nan 8.270 nan 0.000 0.486 135 D N 0.446 120.864 120.400 0.030 0.000 2.348 135 D HA -0.111 4.529 4.640 -0.000 0.000 0.216 135 D C 1.333 177.736 176.300 0.173 0.000 0.970 135 D CA 0.504 54.597 54.000 0.154 0.000 0.889 135 D CB 0.146 40.998 40.800 0.085 0.000 0.912 135 D HN -0.010 nan 8.370 nan 0.000 0.524 136 K N -0.393 120.099 120.400 0.153 0.000 2.418 136 K HA 0.004 4.324 4.320 -0.000 0.000 0.195 136 K C 0.414 177.178 176.600 0.274 0.000 1.035 136 K CA -0.091 56.292 56.287 0.161 0.000 1.003 136 K CB -0.456 32.111 32.500 0.110 0.000 0.793 136 K HN 0.354 nan 8.250 nan 0.000 0.494 137 Y N 3.198 123.635 120.300 0.228 0.000 2.130 137 Y HA -0.075 4.475 4.550 -0.000 0.000 0.383 137 Y C -1.232 174.779 175.900 0.184 0.000 1.258 137 Y CA -0.137 58.164 58.100 0.336 0.000 1.776 137 Y CB 0.208 38.872 38.460 0.339 0.000 1.501 137 Y HN -0.050 nan 8.280 nan 0.000 0.719 138 P HA 0.143 nan 4.420 nan 0.000 0.411 138 P C 0.453 177.608 177.300 -0.240 0.000 1.133 138 P CA 0.378 63.195 63.100 -0.473 0.000 1.549 138 P CB 0.754 32.379 31.700 -0.124 0.000 1.380 139 K N 0.608 120.846 120.400 -0.270 0.000 2.186 139 K HA 0.180 4.500 4.320 -0.000 0.000 0.202 139 K C 1.766 178.246 176.600 -0.199 0.000 1.052 139 K CA 1.219 57.427 56.287 -0.131 0.000 0.965 139 K CB -0.038 32.391 32.500 -0.118 0.000 0.746 139 K HN -0.020 nan 8.250 nan 0.000 0.457 140 A N -0.261 122.288 122.820 -0.452 0.000 2.085 140 A HA 0.113 4.433 4.320 -0.000 0.000 0.208 140 A C -0.083 177.164 177.584 -0.561 0.000 1.191 140 A CA 0.001 51.767 52.037 -0.452 0.000 0.799 140 A CB -0.132 18.634 19.000 -0.391 0.000 0.877 140 A HN 0.338 nan 8.150 nan 0.000 0.473 141 H N -0.043 118.683 119.070 -0.574 0.000 2.761 141 H HA 0.378 4.934 4.556 -0.000 0.000 0.284 141 H C 0.192 175.323 175.328 -0.329 0.000 1.105 141 H CA -0.566 55.259 56.048 -0.373 0.000 1.352 141 H CB 0.557 30.228 29.762 -0.152 0.000 1.423 141 H HN 0.408 nan 8.280 nan 0.000 0.464 142 H N 1.730 120.928 119.070 0.213 0.000 2.927 142 H HA 0.128 4.684 4.556 -0.000 0.000 0.255 142 H C 0.129 175.539 175.328 0.138 0.000 0.974 142 H CA 0.216 56.361 56.048 0.162 0.000 1.199 142 H CB 1.000 30.826 29.762 0.107 0.000 1.447 142 H HN 0.267 nan 8.280 nan 0.000 0.467 143 V N 3.656 123.695 119.914 0.208 0.000 2.293 143 V HA 0.289 4.409 4.120 -0.000 0.000 0.275 143 V C -0.021 176.135 176.094 0.103 0.000 1.021 143 V CA -0.279 62.111 62.300 0.149 0.000 0.815 143 V CB 1.130 33.033 31.823 0.133 0.000 1.025 143 V HN 0.102 nan 8.190 nan 0.000 0.448 144 I N 3.304 123.932 120.570 0.097 0.000 2.474 144 I HA 0.510 4.680 4.170 -0.000 0.000 0.294 144 I C 0.179 176.327 176.117 0.052 0.000 1.005 144 I CA -0.322 61.015 61.300 0.062 0.000 1.113 144 I CB 2.200 40.245 38.000 0.076 0.000 1.289 144 I HN 0.546 nan 8.210 nan 0.000 0.436 145 S N 4.367 120.090 115.700 0.038 0.000 2.451 145 S HA 0.252 4.722 4.470 -0.000 0.000 0.301 145 S C 0.311 174.942 174.600 0.052 0.000 1.116 145 S CA -0.660 57.575 58.200 0.058 0.000 1.093 145 S CB 0.923 64.155 63.200 0.054 0.000 1.017 145 S HN 0.754 nan 8.310 nan 0.000 0.482 146 N N 3.126 121.880 118.700 0.090 0.000 2.313 146 N HA 0.268 5.008 4.740 -0.000 0.000 0.207 146 N C 0.655 176.274 175.510 0.182 0.000 1.141 146 N CA 0.445 53.531 53.050 0.059 0.000 0.830 146 N CB -0.190 38.263 38.487 -0.056 0.000 1.008 146 N HN 0.915 nan 8.380 nan 0.000 0.481 147 A N 0.328 123.248 122.820 0.167 0.000 6.088 147 A HA -0.231 4.089 4.320 -0.000 0.000 0.261 147 A C 0.158 177.871 177.584 0.216 0.000 2.138 147 A CA 0.655 52.783 52.037 0.152 0.000 0.708 147 A CB -1.838 17.223 19.000 0.101 0.000 1.068 147 A HN 0.575 nan 8.150 nan 0.000 0.364 148 S N -1.041 114.730 115.700 0.119 0.000 2.681 148 S HA 0.675 5.145 4.470 -0.000 0.000 0.299 148 S C 1.193 175.835 174.600 0.069 0.000 1.113 148 S CA 0.601 58.796 58.200 -0.009 0.000 1.013 148 S CB 1.636 64.826 63.200 -0.017 0.000 1.076 148 S HN 2.391 nan 8.310 nan 0.000 0.534 149 S N 0.749 116.427 115.700 -0.035 0.000 2.402 149 S HA -0.124 4.346 4.470 -0.000 0.000 0.229 149 S C 1.605 176.235 174.600 0.050 0.000 1.021 149 S CA 1.521 59.847 58.200 0.209 0.000 0.974 149 S CB -1.523 61.854 63.200 0.296 0.000 0.800 149 S HN 0.783 nan 8.310 nan 0.000 0.484 150 T N 2.283 116.866 114.554 0.048 0.000 2.708 150 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 150 T C 1.972 176.539 174.700 -0.222 0.000 1.037 150 T CA 1.964 63.952 62.100 -0.188 0.000 1.146 150 T CB -1.008 67.899 68.868 0.065 0.000 0.865 150 T HN 0.575 nan 8.240 nan 0.000 0.435 151 T N 2.348 116.848 114.554 -0.090 0.000 2.867 151 T HA -0.052 4.298 4.350 -0.000 0.000 0.268 151 T C 1.944 176.586 174.700 -0.097 0.000 1.057 151 T CA 0.701 62.747 62.100 -0.090 0.000 1.136 151 T CB -0.283 68.563 68.868 -0.036 0.000 0.874 151 T HN 0.370 nan 8.240 nan 0.000 0.466 152 N N 0.436 119.112 118.700 -0.040 0.000 2.309 152 N HA -0.076 4.664 4.740 -0.000 0.000 0.182 152 N C 2.095 177.555 175.510 -0.082 0.000 1.018 152 N CA 0.737 53.776 53.050 -0.017 0.000 0.876 152 N CB -0.221 38.327 38.487 0.101 0.000 0.972 152 N HN 0.404 nan 8.380 nan 0.000 0.434 153 C N 0.197 119.367 119.300 -0.216 0.000 2.522 153 C HA 0.097 4.557 4.460 -0.000 0.000 0.280 153 C C 2.617 177.533 174.990 -0.123 0.000 1.303 153 C CA 0.053 58.929 59.018 -0.237 0.000 1.709 153 C CB -1.018 26.277 27.740 -0.742 0.000 2.071 153 C HN 0.323 nan 8.230 nan 0.000 0.492 154 L N 2.295 123.364 121.223 -0.256 0.000 2.023 154 L HA 0.218 4.557 4.340 -0.000 0.000 0.205 154 L C 2.714 179.223 176.870 -0.601 0.000 1.073 154 L CA 2.543 57.083 54.840 -0.500 0.000 0.745 154 L CB -1.226 40.620 42.059 -0.355 0.000 0.900 154 L HN 0.354 nan 8.230 nan 0.000 0.435 155 A N 0.178 122.806 122.820 -0.320 0.000 1.903 155 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 155 A C 0.125 177.584 177.584 -0.208 0.000 1.191 155 A CA 2.324 54.216 52.037 -0.241 0.000 0.638 155 A CB -2.159 16.756 19.000 -0.142 0.000 0.823 155 A HN 0.450 nan 8.150 nan 0.000 0.451 156 P HA -0.163 nan 4.420 nan 0.000 0.215 156 P C 1.446 178.762 177.300 0.026 0.000 1.157 156 P CA 1.596 64.676 63.100 -0.033 0.000 0.868 156 P CB -0.224 31.496 31.700 0.033 0.000 0.788 157 F N -1.540 118.408 119.950 -0.003 0.000 2.615 157 F HA 0.367 4.894 4.527 -0.000 0.000 0.297 157 F C 1.898 177.714 175.800 0.026 0.000 1.124 157 F CA 0.428 58.439 58.000 0.018 0.000 1.451 157 F CB -1.442 37.576 39.000 0.029 0.000 1.103 157 F HN -0.195 nan 8.300 nan 0.000 0.569 158 A N 1.336 123.911 122.820 -0.408 0.000 1.968 158 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 158 A C 2.398 179.955 177.584 -0.045 0.000 1.169 158 A CA 1.425 53.317 52.037 -0.242 0.000 0.638 158 A CB -0.710 18.069 19.000 -0.369 0.000 0.812 158 A HN 0.482 nan 8.150 nan 0.000 0.446 159 K N 0.086 120.455 120.400 -0.053 0.000 2.002 159 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 159 K C 1.794 178.414 176.600 0.033 0.000 1.048 159 K CA 1.839 58.129 56.287 0.005 0.000 0.930 159 K CB -0.347 32.143 32.500 -0.017 0.000 0.714 159 K HN 0.205 nan 8.250 nan 0.000 0.438 160 V N 2.164 122.101 119.914 0.038 0.000 2.255 160 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 160 V C 2.483 178.568 176.094 -0.015 0.000 1.051 160 V CA 1.795 64.102 62.300 0.012 0.000 1.018 160 V CB -0.490 31.370 31.823 0.062 0.000 0.641 160 V HN 0.336 nan 8.190 nan 0.000 0.445 161 L N -0.617 120.673 121.223 0.111 0.000 2.042 161 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 161 L C 2.643 179.595 176.870 0.137 0.000 1.076 161 L CA 2.206 57.162 54.840 0.193 0.000 0.749 161 L CB -0.809 41.428 42.059 0.297 0.000 0.893 161 L HN 0.456 nan 8.230 nan 0.000 0.432 162 H N 0.402 119.480 119.070 0.014 0.000 2.299 162 H HA -0.144 4.412 4.556 -0.000 0.000 0.302 162 H C 2.148 177.448 175.328 -0.046 0.000 1.078 162 H CA 1.881 57.928 56.048 -0.001 0.000 1.323 162 H CB 0.073 29.826 29.762 -0.016 0.000 1.381 162 H HN 0.293 nan 8.280 nan 0.000 0.498 163 E N -0.277 119.833 120.200 -0.150 0.000 2.110 163 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 163 E C 2.122 178.555 176.600 -0.277 0.000 0.988 163 E CA 1.087 57.351 56.400 -0.228 0.000 0.804 163 E CB 0.099 29.721 29.700 -0.130 0.000 0.745 163 E HN 0.564 nan 8.360 nan 0.000 0.458 164 Q N -0.742 118.830 119.800 -0.381 0.000 2.165 164 Q HA 0.005 4.344 4.340 -0.000 0.000 0.197 164 Q C 1.546 177.155 176.000 -0.651 0.000 0.952 164 Q CA 1.056 56.470 55.803 -0.648 0.000 0.848 164 Q CB 0.208 28.289 28.738 -1.096 0.000 0.931 164 Q HN 0.339 nan 8.270 nan 0.000 0.470 165 F N -0.899 119.035 119.950 -0.026 0.000 2.789 165 F HA 0.438 4.965 4.527 0.000 0.000 0.320 165 F C 0.784 176.573 175.800 -0.018 0.000 1.079 165 F CA 0.113 58.105 58.000 -0.013 0.000 1.205 165 F CB 0.331 39.341 39.000 0.016 0.000 1.046 165 F HN 0.009 nan 8.300 nan 0.000 0.586 166 G N 2.255 111.106 108.800 0.085 0.000 3.295 166 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.686 166 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.686 166 G C -0.737 174.314 174.900 0.251 0.000 0.958 166 G CA -0.865 44.279 45.100 0.073 0.000 0.787 166 G HN 0.196 nan 8.290 nan 0.000 0.523 167 I N 3.263 124.101 120.570 0.447 0.000 2.304 167 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 167 I C 1.701 177.898 176.117 0.134 0.000 1.018 167 I CA -0.900 60.535 61.300 0.225 0.000 1.260 167 I CB 1.330 39.404 38.000 0.125 0.000 1.390 167 I HN 0.338 nan 8.210 nan 0.000 0.475 168 V N 6.530 126.499 119.914 0.092 0.000 2.302 168 V HA -0.023 4.097 4.120 -0.000 0.000 0.243 168 V C 0.717 176.827 176.094 0.027 0.000 1.036 168 V CA 1.352 63.686 62.300 0.057 0.000 1.020 168 V CB -0.547 31.304 31.823 0.046 0.000 0.657 168 V HN 0.904 nan 8.190 nan 0.000 0.453 169 R N -1.447 119.067 120.500 0.023 0.000 2.739 169 R HA 0.604 4.944 4.340 -0.000 0.000 0.266 169 R C -0.724 175.581 176.300 0.010 0.000 1.044 169 R CA -0.315 55.788 56.100 0.005 0.000 0.885 169 R CB 1.204 31.505 30.300 0.002 0.000 1.260 169 R HN 0.189 nan 8.270 nan 0.000 0.477 170 G N 1.268 110.068 108.800 -0.000 0.000 2.692 170 G HA2 0.669 4.629 3.960 -0.000 0.000 0.291 170 G HA3 0.669 4.629 3.960 -0.000 0.000 0.291 170 G C -1.391 173.508 174.900 -0.001 0.000 1.423 170 G CA -1.082 44.022 45.100 0.007 0.000 0.843 170 G HN 0.371 nan 8.290 nan 0.000 0.486 171 M N 0.756 120.360 119.600 0.006 0.000 2.393 171 M HA 0.539 5.019 4.480 -0.000 0.000 0.299 171 M C -0.477 175.829 176.300 0.010 0.000 1.103 171 M CA -0.743 54.558 55.300 0.002 0.000 0.910 171 M CB 2.638 35.238 32.600 0.001 0.000 1.659 171 M HN 0.743 nan 8.290 nan 0.000 0.445 172 M N 0.437 120.041 119.600 0.006 0.000 2.690 172 M HA 0.863 5.343 4.480 -0.000 0.000 0.302 172 M C -1.084 175.225 176.300 0.015 0.000 1.234 172 M CA -0.233 55.077 55.300 0.017 0.000 0.853 172 M CB 2.384 34.997 32.600 0.022 0.000 1.748 172 M HN 0.408 nan 8.290 nan 0.000 0.469 173 T N 0.535 115.101 114.554 0.020 0.000 2.921 173 T HA 0.549 4.899 4.350 -0.000 0.000 0.297 173 T C -1.334 173.390 174.700 0.040 0.000 1.013 173 T CA -0.621 61.492 62.100 0.022 0.000 0.990 173 T CB 1.723 70.597 68.868 0.010 0.000 1.023 173 T HN 0.840 nan 8.240 nan 0.000 0.447 174 T N 2.654 117.250 114.554 0.071 0.000 2.772 174 T HA 0.480 4.830 4.350 -0.000 0.000 0.288 174 T C -0.308 174.462 174.700 0.117 0.000 0.994 174 T CA -0.468 61.708 62.100 0.126 0.000 0.951 174 T CB 0.306 69.317 68.868 0.237 0.000 0.933 174 T HN 0.339 nan 8.240 nan 0.000 0.447 175 V N 7.873 127.825 119.914 0.064 0.000 2.370 175 V HA 0.257 4.377 4.120 -0.000 0.000 0.257 175 V C 0.454 176.587 176.094 0.066 0.000 1.064 175 V CA -0.488 61.841 62.300 0.048 0.000 0.975 175 V CB -0.276 31.543 31.823 -0.006 0.000 1.067 175 V HN 0.795 nan 8.190 nan 0.000 0.485 176 H N 3.242 122.309 119.070 -0.006 0.000 2.472 176 H HA 0.449 5.005 4.556 -0.000 0.000 0.338 176 H C 0.082 175.378 175.328 -0.053 0.000 1.133 176 H CA -0.407 55.618 56.048 -0.038 0.000 1.216 176 H CB 2.055 31.823 29.762 0.009 0.000 1.497 176 H HN 0.566 nan 8.280 nan 0.000 0.500 177 S N 2.973 118.619 115.700 -0.090 0.000 2.584 177 S HA 0.058 4.528 4.470 -0.000 0.000 0.270 177 S C -0.433 174.247 174.600 0.134 0.000 1.346 177 S CA -0.409 57.729 58.200 -0.103 0.000 1.018 177 S CB 0.034 63.049 63.200 -0.309 0.000 0.899 177 S HN 0.485 nan 8.310 nan 0.000 0.542 178 Y N 0.290 120.658 120.300 0.114 0.000 2.330 178 Y HA 0.588 5.137 4.550 -0.000 0.000 0.341 178 Y C 0.700 176.655 175.900 0.092 0.000 1.278 178 Y CA -0.899 57.255 58.100 0.090 0.000 1.453 178 Y CB -0.396 38.089 38.460 0.041 0.000 1.342 178 Y HN 0.632 nan 8.280 nan 0.000 0.590 179 T N -2.356 112.397 114.554 0.332 0.000 2.716 179 T HA 0.325 4.675 4.350 -0.000 0.000 0.286 179 T C 0.188 174.999 174.700 0.185 0.000 1.052 179 T CA -1.041 61.195 62.100 0.228 0.000 1.024 179 T CB 1.122 70.070 68.868 0.133 0.000 1.349 179 T HN 0.589 nan 8.240 nan 0.000 0.525 180 N N 0.374 119.150 118.700 0.125 0.000 2.571 180 N HA -0.010 4.730 4.740 -0.000 0.000 0.189 180 N C 0.903 176.455 175.510 0.069 0.000 1.154 180 N CA 0.563 53.664 53.050 0.085 0.000 0.907 180 N CB -0.279 38.247 38.487 0.064 0.000 0.977 180 N HN 0.731 nan 8.380 nan 0.000 0.449 181 D N 0.040 120.488 120.400 0.081 0.000 2.347 181 D HA -0.011 4.629 4.640 -0.000 0.000 0.215 181 D C 0.722 177.133 176.300 0.184 0.000 0.976 181 D CA 0.602 54.665 54.000 0.105 0.000 0.884 181 D CB 0.482 41.343 40.800 0.102 0.000 0.915 181 D HN 0.262 nan 8.370 nan 0.000 0.526 182 Q N -0.455 119.415 119.800 0.117 0.000 2.179 182 Q HA 0.414 4.754 4.340 -0.000 0.000 0.174 182 Q C -0.125 175.919 176.000 0.073 0.000 1.044 182 Q CA -0.550 55.305 55.803 0.087 0.000 1.105 182 Q CB 0.774 29.533 28.738 0.035 0.000 1.213 182 Q HN -0.059 nan 8.270 nan 0.000 0.574 183 R N 0.312 120.824 120.500 0.020 0.000 2.750 183 R HA 0.369 4.709 4.340 -0.000 0.000 0.281 183 R C 0.913 177.179 176.300 -0.058 0.000 0.972 183 R CA -0.381 55.720 56.100 0.002 0.000 0.912 183 R CB 0.891 31.208 30.300 0.028 0.000 1.187 183 R HN 0.654 nan 8.270 nan 0.000 0.464 184 I N 0.956 121.489 120.570 -0.062 0.000 2.233 184 I HA -0.065 4.105 4.170 -0.000 0.000 0.243 184 I C 0.453 176.529 176.117 -0.068 0.000 1.093 184 I CA 1.394 62.640 61.300 -0.090 0.000 1.380 184 I CB 0.207 38.164 38.000 -0.071 0.000 1.067 184 I HN 0.206 nan 8.210 nan 0.000 0.413 185 L N 0.605 121.803 121.223 -0.041 0.000 2.476 185 L HA 0.258 4.598 4.340 -0.000 0.000 0.269 185 L C -1.310 175.551 176.870 -0.016 0.000 0.965 185 L CA -0.980 53.842 54.840 -0.030 0.000 0.845 185 L CB 1.907 43.951 42.059 -0.025 0.000 1.259 185 L HN -0.023 nan 8.230 nan 0.000 0.403 186 D N 3.979 124.371 120.400 -0.014 0.000 8.176 186 D HA -0.135 4.505 4.640 -0.000 0.000 0.129 186 D C -0.667 175.635 176.300 0.004 0.000 1.240 186 D CA 1.438 55.435 54.000 -0.005 0.000 0.870 186 D CB -0.098 40.698 40.800 -0.006 0.000 1.709 186 D HN 0.234 nan 8.370 nan 0.000 0.979 187 L N 2.615 123.848 121.223 0.017 0.000 2.327 187 L HA 0.529 4.869 4.340 -0.000 0.000 0.258 187 L C -2.031 174.866 176.870 0.045 0.000 1.024 187 L CA -2.234 52.620 54.840 0.024 0.000 0.825 187 L CB 2.039 44.111 42.059 0.021 0.000 1.386 187 L HN 0.071 nan 8.230 nan 0.000 0.417 191 K N 1.144 121.667 120.400 0.206 0.000 2.209 191 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 191 K C 0.257 176.977 176.600 0.200 0.000 1.048 191 K CA 1.361 57.744 56.287 0.159 0.000 0.940 191 K CB 0.379 32.927 32.500 0.079 0.000 0.729 191 K HN 0.136 nan 8.250 nan 0.000 0.451 192 D N 0.986 121.591 120.400 0.343 0.000 2.373 192 D HA 0.132 4.772 4.640 -0.000 0.000 0.227 192 D C 0.742 177.006 176.300 -0.060 0.000 1.091 192 D CA -0.390 53.625 54.000 0.024 0.000 0.840 192 D CB 1.163 41.869 40.800 -0.157 0.000 1.060 192 D HN 0.083 nan 8.370 nan 0.000 0.502 193 L N 3.530 124.740 121.223 -0.022 0.000 2.265 193 L HA -0.110 4.230 4.340 -0.000 0.000 0.215 193 L C 2.365 179.198 176.870 -0.061 0.000 1.117 193 L CA 0.579 55.404 54.840 -0.024 0.000 0.782 193 L CB -0.097 41.958 42.059 -0.007 0.000 0.914 193 L HN 0.271 nan 8.230 nan 0.000 0.441 194 R N 0.354 120.799 120.500 -0.092 0.000 2.055 194 R HA -0.030 4.310 4.340 -0.000 0.000 0.226 194 R C 2.111 178.327 176.300 -0.141 0.000 1.135 194 R CA 0.888 56.933 56.100 -0.092 0.000 0.959 194 R CB -0.484 29.767 30.300 -0.082 0.000 0.854 194 R HN 0.353 nan 8.270 nan 0.000 0.431 195 R N 0.871 121.211 120.500 -0.266 0.000 2.328 195 R HA 0.046 4.386 4.340 -0.000 0.000 0.207 195 R C 1.864 177.985 176.300 -0.299 0.000 1.056 195 R CA 0.738 56.613 56.100 -0.374 0.000 1.016 195 R CB -0.142 29.717 30.300 -0.735 0.000 0.872 195 R HN 0.182 nan 8.270 nan 0.000 0.471 196 A N 1.095 123.809 122.820 -0.177 0.000 2.119 196 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 196 A C 0.684 178.258 177.584 -0.017 0.000 1.152 196 A CA 0.405 52.434 52.037 -0.014 0.000 0.708 196 A CB 0.106 19.126 19.000 0.033 0.000 0.805 196 A HN 0.013 nan 8.150 nan 0.000 0.460 197 R N -0.137 120.337 120.500 -0.043 0.000 2.531 197 R HA 0.466 4.806 4.340 -0.000 0.000 0.273 197 R C 0.311 176.589 176.300 -0.037 0.000 1.070 197 R CA 0.117 56.198 56.100 -0.032 0.000 1.112 197 R CB -0.231 30.050 30.300 -0.031 0.000 1.049 197 R HN 0.205 nan 8.270 nan 0.000 0.508 198 A N 1.899 124.698 122.820 -0.034 0.000 2.540 198 A HA 0.100 4.420 4.320 -0.000 0.000 0.268 198 A C 1.523 179.070 177.584 -0.061 0.000 1.061 198 A CA 0.801 52.808 52.037 -0.049 0.000 0.821 198 A CB -0.385 18.592 19.000 -0.039 0.000 0.970 198 A HN 0.843 nan 8.150 nan 0.000 0.524 199 A N 3.310 126.070 122.820 -0.101 0.000 1.917 199 A HA 0.068 4.388 4.320 -0.000 0.000 0.219 199 A C 2.157 179.681 177.584 -0.100 0.000 1.182 199 A CA 2.146 54.109 52.037 -0.123 0.000 0.633 199 A CB -0.486 18.358 19.000 -0.259 0.000 0.819 199 A HN 1.825 nan 8.150 nan 0.000 0.448 200 A N -1.644 121.084 122.820 -0.154 0.000 2.275 200 A HA 0.235 4.555 4.320 -0.000 0.000 0.212 200 A C 1.545 179.130 177.584 0.001 0.000 1.201 200 A CA 0.566 52.572 52.037 -0.052 0.000 0.843 200 A CB -0.036 18.906 19.000 -0.097 0.000 0.873 200 A HN 0.375 nan 8.150 nan 0.000 0.492 201 E N -0.324 119.869 120.200 -0.012 0.000 2.447 201 E HA 0.182 4.532 4.350 -0.000 0.000 0.204 201 E C -0.245 176.360 176.600 0.009 0.000 0.977 201 E CA 0.396 56.796 56.400 -0.001 0.000 0.950 201 E CB 0.606 30.298 29.700 -0.013 0.000 0.975 201 E HN 0.417 nan 8.360 nan 0.000 0.496 202 S N -0.184 115.525 115.700 0.014 0.000 2.651 202 S HA 0.517 4.987 4.470 -0.000 0.000 0.279 202 S C -0.192 174.425 174.600 0.029 0.000 1.148 202 S CA -0.677 57.533 58.200 0.016 0.000 0.837 202 S CB 1.838 65.041 63.200 0.004 0.000 1.138 202 S HN -0.012 nan 8.310 nan 0.000 0.478 203 I N 1.870 122.454 120.570 0.024 0.000 2.352 203 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 203 I C -0.863 175.263 176.117 0.016 0.000 1.036 203 I CA -0.048 61.268 61.300 0.027 0.000 1.336 203 I CB 0.432 38.445 38.000 0.021 0.000 1.407 203 I HN 0.399 nan 8.210 nan 0.000 0.497 204 I N 8.981 129.561 120.570 0.017 0.000 2.405 204 I HA 0.310 4.480 4.170 -0.000 0.000 0.280 204 I C -2.385 173.728 176.117 -0.007 0.000 1.027 204 I CA -1.938 59.361 61.300 -0.001 0.000 1.161 204 I CB 1.217 39.211 38.000 -0.011 0.000 1.300 204 I HN 0.226 nan 8.210 nan 0.000 0.463 205 P HA 0.203 nan 4.420 nan 0.000 0.271 205 P C -0.374 176.911 177.300 -0.024 0.000 1.218 205 P CA -0.009 63.085 63.100 -0.010 0.000 0.780 205 P CB 1.027 32.722 31.700 -0.008 0.000 0.901 206 T N 0.041 114.580 114.554 -0.025 0.000 2.957 206 T HA 0.417 4.767 4.350 -0.000 0.000 0.336 206 T C -0.749 173.935 174.700 -0.028 0.000 1.462 206 T CA -0.544 61.534 62.100 -0.037 0.000 1.073 206 T CB 0.416 69.247 68.868 -0.061 0.000 1.319 206 T HN 0.438 nan 8.240 nan 0.000 0.485 207 T N 1.137 115.675 114.554 -0.026 0.000 2.856 207 T HA 0.581 4.931 4.350 -0.000 0.000 0.306 207 T C 0.219 174.907 174.700 -0.021 0.000 1.062 207 T CA -0.318 61.771 62.100 -0.018 0.000 1.083 207 T CB 1.177 70.037 68.868 -0.014 0.000 0.984 207 T HN 0.779 nan 8.240 nan 0.000 0.542 208 T N -0.583 113.962 114.554 -0.016 0.000 2.932 208 T HA 0.586 4.936 4.350 -0.000 0.000 0.318 208 T C 0.635 175.327 174.700 -0.014 0.000 1.265 208 T CA -0.162 61.928 62.100 -0.017 0.000 1.036 208 T CB 1.226 70.086 68.868 -0.013 0.000 1.209 208 T HN 0.954 nan 8.240 nan 0.000 0.484 209 G N 1.119 109.911 108.800 -0.014 0.000 3.502 209 G HA2 0.466 4.426 3.960 -0.000 0.000 0.267 209 G HA3 0.466 4.426 3.960 -0.000 0.000 0.267 209 G C 1.390 176.279 174.900 -0.020 0.000 1.090 209 G CA 0.578 45.670 45.100 -0.015 0.000 0.795 209 G HN 0.954 nan 8.290 nan 0.000 0.535 210 A N 1.089 123.897 122.820 -0.019 0.000 1.908 210 A HA 0.165 4.485 4.320 -0.000 0.000 0.218 210 A C 2.695 180.252 177.584 -0.045 0.000 1.181 210 A CA 2.311 54.333 52.037 -0.026 0.000 0.627 210 A CB -0.484 18.507 19.000 -0.015 0.000 0.818 210 A HN 0.692 nan 8.150 nan 0.000 0.445 211 A N -0.452 122.342 122.820 -0.043 0.000 1.872 211 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 211 A C 2.089 179.637 177.584 -0.059 0.000 1.187 211 A CA 1.553 53.555 52.037 -0.059 0.000 0.614 211 A CB -0.377 18.596 19.000 -0.046 0.000 0.826 211 A HN 0.513 nan 8.150 nan 0.000 0.442 212 K N -0.022 120.353 120.400 -0.043 0.000 2.147 212 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 212 K C 2.086 178.660 176.600 -0.043 0.000 1.049 212 K CA 1.025 57.287 56.287 -0.040 0.000 0.936 212 K CB -0.313 32.170 32.500 -0.028 0.000 0.722 212 K HN 0.429 nan 8.250 nan 0.000 0.446 213 A N 1.097 123.893 122.820 -0.040 0.000 2.125 213 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 213 A C 2.210 179.763 177.584 -0.052 0.000 1.156 213 A CA 1.053 53.068 52.037 -0.037 0.000 0.671 213 A CB -0.530 18.453 19.000 -0.027 0.000 0.794 213 A HN 0.071 nan 8.150 nan 0.000 0.459 214 V N -0.258 119.613 119.914 -0.071 0.000 2.469 214 V HA -0.285 3.834 4.120 -0.000 0.000 0.251 214 V C 2.950 178.994 176.094 -0.082 0.000 1.064 214 V CA 1.755 63.999 62.300 -0.092 0.000 1.066 214 V CB -1.159 30.589 31.823 -0.124 0.000 0.667 214 V HN 0.619 nan 8.190 nan 0.000 0.461 215 A N -0.197 122.580 122.820 -0.071 0.000 2.070 215 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 215 A C 2.152 179.707 177.584 -0.048 0.000 1.159 215 A CA 1.453 53.452 52.037 -0.063 0.000 0.656 215 A CB -0.464 18.504 19.000 -0.053 0.000 0.800 215 A HN 0.554 nan 8.150 nan 0.000 0.453 216 L N -0.467 120.730 121.223 -0.043 0.000 2.217 216 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 216 L C 2.129 178.977 176.870 -0.037 0.000 1.107 216 L CA 1.326 56.145 54.840 -0.035 0.000 0.783 216 L CB -0.273 41.768 42.059 -0.030 0.000 0.919 216 L HN 0.452 nan 8.230 nan 0.000 0.442 217 V N -4.680 115.207 119.914 -0.044 0.000 3.645 217 V HA 0.253 4.373 4.120 -0.000 0.000 0.275 217 V C 0.720 176.788 176.094 -0.044 0.000 1.356 217 V CA -0.104 62.170 62.300 -0.043 0.000 1.051 217 V CB 0.429 32.223 31.823 -0.050 0.000 0.828 217 V HN 0.183 nan 8.190 nan 0.000 0.441 218 L N 1.058 122.249 121.223 -0.054 0.000 2.470 218 L HA 0.432 4.772 4.340 -0.000 0.000 0.256 218 L C -1.971 174.860 176.870 -0.065 0.000 1.357 218 L CA -1.240 53.566 54.840 -0.056 0.000 0.902 218 L CB 2.074 44.084 42.059 -0.081 0.000 1.121 218 L HN -0.000 nan 8.230 nan 0.000 0.507 219 P HA -0.232 nan 4.420 nan 0.000 0.216 219 P C 1.074 178.343 177.300 -0.051 0.000 1.157 219 P CA 1.454 64.532 63.100 -0.037 0.000 0.880 219 P CB 0.324 32.014 31.700 -0.016 0.000 0.791 220 E N -0.972 119.201 120.200 -0.044 0.000 2.339 220 E HA -0.160 4.190 4.350 -0.000 0.000 0.201 220 E C 1.202 177.695 176.600 -0.178 0.000 1.015 220 E CA 0.709 57.077 56.400 -0.053 0.000 0.841 220 E CB -0.475 29.259 29.700 0.057 0.000 0.754 220 E HN 0.335 nan 8.360 nan 0.000 0.508 221 L N 0.577 121.675 121.223 -0.208 0.000 2.700 221 L HA 0.130 4.470 4.340 -0.000 0.000 0.234 221 L C 0.741 177.535 176.870 -0.126 0.000 1.156 221 L CA -0.305 54.399 54.840 -0.226 0.000 0.946 221 L CB 0.014 41.921 42.059 -0.253 0.000 1.216 221 L HN -0.078 nan 8.230 nan 0.000 0.493 222 K N 1.364 121.711 120.400 -0.089 0.000 2.472 222 K HA 0.074 4.394 4.320 -0.000 0.000 0.280 222 K C 1.229 177.798 176.600 -0.051 0.000 1.028 222 K CA 0.983 57.235 56.287 -0.059 0.000 1.045 222 K CB 0.316 32.792 32.500 -0.040 0.000 0.902 222 K HN 0.268 nan 8.250 nan 0.000 0.478 223 G N 3.725 112.498 108.800 -0.044 0.000 2.175 223 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.265 223 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.265 223 G C 0.584 175.461 174.900 -0.037 0.000 0.979 223 G CA 0.868 45.947 45.100 -0.034 0.000 0.663 223 G HN 0.771 nan 8.290 nan 0.000 0.533 224 K N -1.017 119.351 120.400 -0.053 0.000 2.354 224 K HA 0.414 4.734 4.320 -0.000 0.000 0.194 224 K C 0.794 177.365 176.600 -0.048 0.000 1.045 224 K CA 0.305 56.561 56.287 -0.052 0.000 1.026 224 K CB 0.464 32.917 32.500 -0.077 0.000 0.866 224 K HN 0.409 nan 8.250 nan 0.000 0.530 225 L N 0.491 121.681 121.223 -0.054 0.000 2.354 225 L HA 0.439 4.779 4.340 -0.000 0.000 0.264 225 L C -0.590 176.257 176.870 -0.040 0.000 1.008 225 L CA -1.067 53.743 54.840 -0.049 0.000 0.819 225 L CB 1.754 43.770 42.059 -0.071 0.000 1.339 225 L HN -0.077 nan 8.230 nan 0.000 0.420 226 N N -0.191 118.490 118.700 -0.030 0.000 2.927 226 N HA 0.817 5.557 4.740 -0.000 0.000 0.248 226 N C -1.198 174.301 175.510 -0.018 0.000 1.443 226 N CA 0.099 53.134 53.050 -0.024 0.000 0.870 226 N CB 2.760 41.236 38.487 -0.018 0.000 1.444 226 N HN 0.821 nan 8.380 nan 0.000 0.519 227 G N -0.388 108.404 108.800 -0.014 0.000 2.428 227 G HA2 0.556 4.516 3.960 -0.000 0.000 0.304 227 G HA3 0.556 4.516 3.960 -0.000 0.000 0.304 227 G C -1.430 173.468 174.900 -0.004 0.000 1.303 227 G CA -0.299 44.797 45.100 -0.007 0.000 0.825 227 G HN 0.708 nan 8.290 nan 0.000 0.484 228 M N -1.360 118.241 119.600 0.002 0.000 2.779 228 M HA 0.925 5.405 4.480 -0.000 0.000 0.277 228 M C -0.872 175.435 176.300 0.013 0.000 1.284 228 M CA -1.088 54.214 55.300 0.002 0.000 0.801 228 M CB 1.897 34.496 32.600 -0.000 0.000 1.712 228 M HN 1.594 nan 8.290 nan 0.000 0.453 229 A N 1.184 124.009 122.820 0.008 0.000 2.423 229 A HA 0.924 5.244 4.320 -0.000 0.000 0.304 229 A C -1.282 176.313 177.584 0.018 0.000 1.104 229 A CA -0.897 51.154 52.037 0.022 0.000 0.757 229 A CB 2.156 21.154 19.000 -0.002 0.000 1.313 229 A HN 0.940 nan 8.150 nan 0.000 0.423 230 M N 2.589 122.213 119.600 0.040 0.000 2.060 230 M HA 0.304 4.784 4.480 -0.000 0.000 0.275 230 M C -0.763 175.573 176.300 0.061 0.000 0.919 230 M CA -0.596 54.725 55.300 0.035 0.000 0.970 230 M CB 1.498 34.116 32.600 0.029 0.000 1.670 230 M HN 0.601 nan 8.290 nan 0.000 0.440 231 R N 2.270 122.799 120.500 0.050 0.000 2.389 231 R HA 0.548 4.888 4.340 -0.000 0.000 0.295 231 R C -0.319 176.036 176.300 0.092 0.000 1.075 231 R CA -0.180 55.971 56.100 0.084 0.000 1.005 231 R CB 0.652 30.987 30.300 0.058 0.000 0.987 231 R HN 0.596 nan 8.270 nan 0.000 0.452 232 V N 0.650 120.631 119.914 0.113 0.000 3.155 232 V HA 0.579 4.699 4.120 -0.000 0.000 0.313 232 V C -2.365 173.829 176.094 0.167 0.000 1.162 232 V CA -2.629 59.734 62.300 0.105 0.000 1.048 232 V CB 2.295 34.158 31.823 0.067 0.000 1.092 232 V HN 0.434 nan 8.190 nan 0.000 0.447 233 P HA 0.209 nan 4.420 nan 0.000 0.238 233 P C -0.324 177.071 177.300 0.157 0.000 1.714 233 P CA 0.463 63.711 63.100 0.246 0.000 0.908 233 P CB -0.771 31.021 31.700 0.154 0.000 1.893 234 T N -3.260 111.266 114.554 -0.048 0.000 2.887 234 T HA 0.428 4.778 4.350 -0.000 0.000 0.288 234 T C -2.221 172.015 174.700 -0.773 0.000 1.021 234 T CA -2.444 59.517 62.100 -0.231 0.000 1.000 234 T CB 2.444 71.223 68.868 -0.149 0.000 1.034 234 T HN -0.160 nan 8.240 nan 0.000 0.467 235 P HA 0.117 nan 4.420 nan 0.000 0.227 235 P C -0.022 177.006 177.300 -0.453 0.000 1.161 235 P CA 0.548 63.213 63.100 -0.726 0.000 0.788 235 P CB 0.147 31.705 31.700 -0.237 0.000 0.822 236 N N -1.500 117.005 118.700 -0.326 0.000 2.935 236 N HA 0.357 5.097 4.740 -0.000 0.000 0.248 236 N C -1.973 173.417 175.510 -0.200 0.000 1.276 236 N CA -0.338 52.574 53.050 -0.230 0.000 0.906 236 N CB 1.270 39.658 38.487 -0.165 0.000 1.564 236 N HN -0.270 nan 8.380 nan 0.000 0.500 237 V N 0.216 119.994 119.914 -0.227 0.000 3.199 237 V HA -0.015 4.105 4.120 -0.000 0.000 0.462 237 V C -0.797 175.089 176.094 -0.346 0.000 0.682 237 V CA -0.151 62.015 62.300 -0.222 0.000 2.001 237 V CB -1.183 30.589 31.823 -0.086 0.000 2.468 237 V HN 0.819 nan 8.190 nan 0.000 0.496 238 S N 1.856 117.209 115.700 -0.578 0.000 2.697 238 S HA 0.928 5.398 4.470 -0.000 0.000 0.289 238 S C -0.729 173.649 174.600 -0.371 0.000 1.149 238 S CA -0.322 57.474 58.200 -0.673 0.000 0.850 238 S CB 2.555 64.954 63.200 -1.335 0.000 1.151 238 S HN 1.674 nan 8.310 nan 0.000 0.491 239 V N 1.483 121.318 119.914 -0.131 0.000 2.808 239 V HA 0.647 4.767 4.120 -0.000 0.000 0.308 239 V C -1.395 174.738 176.094 0.065 0.000 1.099 239 V CA -0.462 61.769 62.300 -0.116 0.000 0.920 239 V CB 1.894 33.298 31.823 -0.699 0.000 1.014 239 V HN 0.687 nan 8.190 nan 0.000 0.425 240 V N 5.140 125.102 119.914 0.080 0.000 2.427 240 V HA 0.506 4.626 4.120 -0.000 0.000 0.286 240 V C -0.576 175.505 176.094 -0.022 0.000 1.034 240 V CA -0.286 62.061 62.300 0.077 0.000 0.893 240 V CB 1.785 33.682 31.823 0.125 0.000 0.982 240 V HN 0.968 nan 8.190 nan 0.000 0.452 241 D N 4.583 124.983 120.400 -0.001 0.000 2.454 241 D HA 0.407 5.047 4.640 -0.000 0.000 0.247 241 D C -1.077 175.242 176.300 0.032 0.000 1.129 241 D CA -0.346 53.637 54.000 -0.029 0.000 0.877 241 D CB 1.425 42.191 40.800 -0.056 0.000 1.082 241 D HN 0.335 nan 8.370 nan 0.000 0.537 242 L N 4.328 125.598 121.223 0.077 0.000 2.307 242 L HA 0.640 4.980 4.340 -0.000 0.000 0.284 242 L C -1.416 175.496 176.870 0.070 0.000 1.023 242 L CA -0.639 54.267 54.840 0.110 0.000 0.810 242 L CB 1.801 44.010 42.059 0.250 0.000 1.231 242 L HN 0.212 nan 8.230 nan 0.000 0.423 243 V N 4.778 124.720 119.914 0.047 0.000 2.448 243 V HA 0.954 5.074 4.120 -0.000 0.000 0.295 243 V C -0.073 176.043 176.094 0.037 0.000 1.025 243 V CA -0.109 62.209 62.300 0.031 0.000 0.859 243 V CB 1.011 32.842 31.823 0.013 0.000 0.988 243 V HN 1.022 nan 8.190 nan 0.000 0.431 244 A N 3.610 126.455 122.820 0.041 0.000 2.594 244 A HA 0.817 5.137 4.320 -0.000 0.000 0.295 244 A C -1.029 176.577 177.584 0.037 0.000 1.071 244 A CA -0.690 51.373 52.037 0.043 0.000 0.685 244 A CB 1.718 20.759 19.000 0.068 0.000 1.285 244 A HN 0.602 nan 8.150 nan 0.000 0.405 245 E N 0.884 121.105 120.200 0.035 0.000 2.227 245 E HA 0.501 4.851 4.350 -0.000 0.000 0.282 245 E C -1.048 175.583 176.600 0.052 0.000 1.015 245 E CA -0.372 56.046 56.400 0.031 0.000 0.823 245 E CB 1.482 31.197 29.700 0.024 0.000 1.081 245 E HN 0.413 nan 8.360 nan 0.000 0.396 246 L N 2.548 123.800 121.223 0.048 0.000 2.332 246 L HA 0.205 4.545 4.340 -0.000 0.000 0.269 246 L C 1.640 178.550 176.870 0.067 0.000 1.016 246 L CA -0.235 54.654 54.840 0.080 0.000 0.809 246 L CB 0.716 42.815 42.059 0.067 0.000 1.280 246 L HN 0.423 nan 8.230 nan 0.000 0.447 247 E N 0.608 120.863 120.200 0.092 0.000 2.051 247 E HA -0.008 4.342 4.350 -0.000 0.000 0.189 247 E C -0.075 176.559 176.600 0.057 0.000 0.979 247 E CA 0.864 57.305 56.400 0.068 0.000 0.803 247 E CB 0.175 29.916 29.700 0.068 0.000 0.761 247 E HN 0.454 nan 8.360 nan 0.000 0.451 248 K N 1.378 121.828 120.400 0.083 0.000 2.098 248 K HA 0.230 4.550 4.320 -0.000 0.000 0.261 248 K C 0.113 176.718 176.600 0.008 0.000 0.987 248 K CA -0.327 55.999 56.287 0.066 0.000 0.916 248 K CB 1.435 34.016 32.500 0.134 0.000 1.039 248 K HN -0.072 nan 8.250 nan 0.000 0.455 249 E N 1.840 122.034 120.200 -0.010 0.000 2.360 249 E HA 0.155 4.505 4.350 -0.000 0.000 0.269 249 E C -0.827 175.712 176.600 -0.102 0.000 1.022 249 E CA -0.515 55.855 56.400 -0.049 0.000 0.887 249 E CB 0.808 30.491 29.700 -0.029 0.000 0.990 249 E HN 0.382 nan 8.360 nan 0.000 0.426 250 V N 0.481 120.292 119.914 -0.170 0.000 3.078 250 V HA 0.663 4.783 4.120 -0.000 0.000 0.311 250 V C -0.208 175.777 176.094 -0.183 0.000 1.138 250 V CA -0.775 61.367 62.300 -0.264 0.000 1.007 250 V CB 1.530 32.986 31.823 -0.611 0.000 1.045 250 V HN 0.771 nan 8.190 nan 0.000 0.432 251 T N -1.141 113.319 114.554 -0.156 0.000 2.952 251 T HA 0.600 4.950 4.350 -0.000 0.000 0.286 251 T C 0.935 175.577 174.700 -0.097 0.000 1.024 251 T CA -0.050 61.993 62.100 -0.094 0.000 1.029 251 T CB 1.616 70.454 68.868 -0.051 0.000 1.094 251 T HN 0.688 nan 8.240 nan 0.000 0.515 252 V N 1.387 121.267 119.914 -0.057 0.000 2.287 252 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 252 V C 2.720 178.810 176.094 -0.006 0.000 1.053 252 V CA 2.144 64.422 62.300 -0.035 0.000 1.027 252 V CB -1.064 30.750 31.823 -0.016 0.000 0.646 252 V HN 0.900 nan 8.190 nan 0.000 0.447 253 E N 0.022 120.224 120.200 0.003 0.000 2.097 253 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 253 E C 2.184 178.804 176.600 0.034 0.000 1.000 253 E CA 1.597 58.013 56.400 0.027 0.000 0.804 253 E CB -0.340 29.372 29.700 0.020 0.000 0.740 253 E HN 0.686 nan 8.360 nan 0.000 0.454 254 E N 0.109 120.317 120.200 0.013 0.000 2.077 254 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 254 E C 1.912 178.596 176.600 0.140 0.000 0.989 254 E CA 1.234 57.667 56.400 0.055 0.000 0.800 254 E CB 0.150 29.843 29.700 -0.011 0.000 0.746 254 E HN 0.100 nan 8.360 nan 0.000 0.452 255 V N 1.768 121.696 119.914 0.023 0.000 2.270 255 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 255 V C 2.046 178.246 176.094 0.175 0.000 1.043 255 V CA 1.811 64.181 62.300 0.116 0.000 1.014 255 V CB -0.592 31.221 31.823 -0.016 0.000 0.645 255 V HN 0.299 nan 8.190 nan 0.000 0.447 256 N N 0.481 119.256 118.700 0.125 0.000 2.223 256 N HA -0.100 4.640 4.740 -0.000 0.000 0.185 256 N C 1.833 177.346 175.510 0.005 0.000 1.016 256 N CA 1.575 54.730 53.050 0.174 0.000 0.863 256 N CB -0.412 38.223 38.487 0.247 0.000 0.983 256 N HN 0.503 nan 8.380 nan 0.000 0.429 257 A N 0.729 123.553 122.820 0.008 0.000 1.930 257 A HA 0.085 4.405 4.320 -0.000 0.000 0.217 257 A C 2.325 179.870 177.584 -0.064 0.000 1.175 257 A CA 1.710 53.709 52.037 -0.063 0.000 0.627 257 A CB -0.572 18.428 19.000 -0.001 0.000 0.815 257 A HN 0.307 nan 8.150 nan 0.000 0.443 258 A N -0.305 122.539 122.820 0.039 0.000 1.897 258 A HA 0.086 4.406 4.320 -0.000 0.000 0.215 258 A C 2.133 179.707 177.584 -0.018 0.000 1.181 258 A CA 1.230 53.273 52.037 0.010 0.000 0.620 258 A CB -0.529 18.492 19.000 0.034 0.000 0.821 258 A HN 0.439 nan 8.150 nan 0.000 0.443 259 L N -0.455 120.785 121.223 0.027 0.000 2.046 259 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 259 L C 2.642 179.475 176.870 -0.061 0.000 1.077 259 L CA 1.944 56.813 54.840 0.049 0.000 0.747 259 L CB -0.412 41.736 42.059 0.147 0.000 0.896 259 L HN 0.475 nan 8.230 nan 0.000 0.432 260 K N 0.474 120.666 120.400 -0.347 0.000 2.002 260 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 260 K C 2.174 178.629 176.600 -0.242 0.000 1.048 260 K CA 1.427 57.352 56.287 -0.603 0.000 0.930 260 K CB -0.136 31.684 32.500 -1.134 0.000 0.714 260 K HN 0.240 nan 8.250 nan 0.000 0.438 261 A N 1.068 123.780 122.820 -0.180 0.000 1.908 261 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 261 A C 2.320 179.868 177.584 -0.059 0.000 1.181 261 A CA 2.077 54.054 52.037 -0.100 0.000 0.627 261 A CB -0.826 18.126 19.000 -0.080 0.000 0.818 261 A HN 0.529 nan 8.150 nan 0.000 0.445 262 A N -0.370 122.422 122.820 -0.046 0.000 1.898 262 A HA 0.228 4.548 4.320 -0.000 0.000 0.216 262 A C 2.478 180.065 177.584 0.005 0.000 1.181 262 A CA 1.880 53.907 52.037 -0.016 0.000 0.620 262 A CB -0.921 18.080 19.000 0.001 0.000 0.819 262 A HN 1.057 nan 8.150 nan 0.000 0.442 263 A N -0.111 122.719 122.820 0.017 0.000 1.969 263 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 263 A C 1.820 179.423 177.584 0.032 0.000 1.169 263 A CA 1.515 53.581 52.037 0.050 0.000 0.635 263 A CB -0.380 18.683 19.000 0.105 0.000 0.810 263 A HN 0.637 nan 8.150 nan 0.000 0.445 264 E N -0.713 119.489 120.200 0.004 0.000 2.447 264 E HA 0.137 4.487 4.350 -0.000 0.000 0.195 264 E C 1.449 178.047 176.600 -0.004 0.000 1.028 264 E CA 0.198 56.599 56.400 0.002 0.000 0.876 264 E CB 0.169 29.861 29.700 -0.013 0.000 0.885 264 E HN 0.565 nan 8.360 nan 0.000 0.500 265 G N 1.963 110.758 108.800 -0.008 0.000 3.387 265 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.195 265 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.195 265 G C 1.039 175.936 174.900 -0.005 0.000 1.853 265 G CA 0.214 45.308 45.100 -0.010 0.000 0.879 265 G HN 0.191 nan 8.290 nan 0.000 0.651 266 E N 0.182 120.377 120.200 -0.008 0.000 2.097 266 E HA -0.153 4.196 4.350 -0.000 0.000 0.196 266 E C 1.984 178.582 176.600 -0.003 0.000 1.000 266 E CA 1.172 57.567 56.400 -0.007 0.000 0.804 266 E CB -0.414 29.279 29.700 -0.012 0.000 0.740 266 E HN 0.320 nan 8.360 nan 0.000 0.454 267 L N 1.235 122.460 121.223 0.003 0.000 2.645 267 L HA 0.149 4.489 4.340 -0.000 0.000 0.234 267 L C 1.002 177.883 176.870 0.018 0.000 1.165 267 L CA -0.304 54.542 54.840 0.010 0.000 0.944 267 L CB -0.170 41.903 42.059 0.023 0.000 1.149 267 L HN 0.058 nan 8.230 nan 0.000 0.446 268 K N 0.778 121.187 120.400 0.014 0.000 2.484 268 K HA 0.129 4.449 4.320 -0.000 0.000 0.280 268 K C 1.252 177.861 176.600 0.014 0.000 1.013 268 K CA 1.071 57.369 56.287 0.019 0.000 1.029 268 K CB 0.331 32.839 32.500 0.013 0.000 0.902 268 K HN 0.241 nan 8.250 nan 0.000 0.481 269 G N 3.364 112.175 108.800 0.018 0.000 2.268 269 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.240 269 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.240 269 G C 0.518 175.425 174.900 0.011 0.000 1.010 269 G CA 0.359 45.463 45.100 0.006 0.000 0.618 269 G HN 0.562 nan 8.290 nan 0.000 0.516 270 I N -0.316 120.267 120.570 0.021 0.000 3.136 270 I HA 0.492 4.662 4.170 -0.000 0.000 0.262 270 I C 0.796 176.948 176.117 0.057 0.000 1.132 270 I CA 0.325 61.641 61.300 0.027 0.000 1.450 270 I CB 0.062 38.068 38.000 0.010 0.000 1.315 270 I HN 0.242 nan 8.210 nan 0.000 0.460 271 L N 0.803 122.066 121.223 0.067 0.000 2.322 271 L HA 0.837 5.177 4.340 -0.000 0.000 0.281 271 L C -0.367 176.568 176.870 0.109 0.000 1.014 271 L CA -0.448 54.453 54.840 0.102 0.000 0.815 271 L CB 1.060 43.186 42.059 0.112 0.000 1.247 271 L HN 0.139 nan 8.230 nan 0.000 0.421 272 A N 4.026 126.928 122.820 0.136 0.000 2.387 272 A HA 0.722 5.042 4.320 -0.000 0.000 0.303 272 A C -1.987 175.727 177.584 0.218 0.000 1.145 272 A CA -0.470 51.662 52.037 0.157 0.000 0.801 272 A CB 1.140 20.229 19.000 0.148 0.000 1.342 272 A HN 0.731 nan 8.150 nan 0.000 0.440 273 Y N 0.448 120.792 120.300 0.073 0.000 2.373 273 Y HA 0.608 5.158 4.550 -0.000 0.000 0.336 273 Y C -0.314 175.635 175.900 0.081 0.000 0.979 273 Y CA -0.267 57.872 58.100 0.065 0.000 1.080 273 Y CB 1.956 40.443 38.460 0.044 0.000 1.190 273 Y HN 0.763 nan 8.280 nan 0.000 0.446 274 S N 4.467 119.933 115.700 -0.391 0.000 2.557 274 S HA 0.388 4.858 4.470 -0.000 0.000 0.291 274 S C -0.489 173.888 174.600 -0.371 0.000 1.116 274 S CA -0.616 57.438 58.200 -0.243 0.000 0.992 274 S CB 1.203 64.418 63.200 0.026 0.000 1.028 274 S HN 0.858 nan 8.310 nan 0.000 0.484 275 E N 1.986 122.052 120.200 -0.224 0.000 2.465 275 E HA 0.139 4.489 4.350 -0.000 0.000 0.195 275 E C -0.367 176.204 176.600 -0.049 0.000 1.028 275 E CA -0.166 56.149 56.400 -0.142 0.000 0.899 275 E CB 0.415 30.086 29.700 -0.048 0.000 1.032 275 E HN 0.561 nan 8.360 nan 0.000 0.468 276 E N 2.378 122.560 120.200 -0.031 0.000 2.331 276 E HA 0.130 4.480 4.350 -0.000 0.000 0.272 276 E C -2.079 174.538 176.600 0.028 0.000 1.036 276 E CA -2.251 54.143 56.400 -0.009 0.000 0.864 276 E CB 0.920 30.600 29.700 -0.033 0.000 1.035 276 E HN -0.014 nan 8.360 nan 0.000 0.408 277 P HA 0.226 nan 4.420 nan 0.000 0.225 277 P C -0.337 176.992 177.300 0.048 0.000 1.830 277 P CA 0.035 63.166 63.100 0.052 0.000 1.051 277 P CB 0.030 31.748 31.700 0.029 0.000 1.929 278 L N 1.711 122.978 121.223 0.074 0.000 2.416 278 L HA 0.659 4.999 4.340 -0.000 0.000 0.263 278 L C 0.961 177.846 176.870 0.025 0.000 1.065 278 L CA -1.246 53.585 54.840 -0.015 0.000 0.798 278 L CB 1.348 43.318 42.059 -0.149 0.000 1.267 278 L HN 0.030 nan 8.230 nan 0.000 0.467 279 V N -3.269 116.562 119.914 -0.137 0.000 3.126 279 V HA 0.380 4.500 4.120 -0.000 0.000 0.314 279 V C 0.873 176.710 176.094 -0.428 0.000 1.138 279 V CA -0.044 62.179 62.300 -0.129 0.000 1.034 279 V CB 1.428 33.239 31.823 -0.021 0.000 1.075 279 V HN 0.914 nan 8.190 nan 0.000 0.442 280 S N 0.880 116.371 115.700 -0.347 0.000 2.381 280 S HA -0.266 4.204 4.470 -0.000 0.000 0.230 280 S C 1.789 176.259 174.600 -0.217 0.000 1.052 280 S CA 1.903 59.911 58.200 -0.320 0.000 1.068 280 S CB -0.810 62.401 63.200 0.017 0.000 0.918 280 S HN 0.829 nan 8.310 nan 0.000 0.448 281 R N 1.693 122.099 120.500 -0.157 0.000 2.139 281 R HA -0.069 4.271 4.340 -0.000 0.000 0.243 281 R C 1.609 177.801 176.300 -0.179 0.000 1.145 281 R CA 1.539 57.558 56.100 -0.135 0.000 0.976 281 R CB -1.146 29.091 30.300 -0.105 0.000 0.866 281 R HN 0.607 nan 8.270 nan 0.000 0.449 282 D N -0.615 119.623 120.400 -0.270 0.000 2.350 282 D HA -0.141 4.499 4.640 -0.000 0.000 0.216 282 D C 0.896 176.862 176.300 -0.556 0.000 0.968 282 D CA 0.976 54.737 54.000 -0.398 0.000 0.894 282 D CB -0.058 40.444 40.800 -0.497 0.000 0.909 282 D HN 0.328 nan 8.370 nan 0.000 0.520 283 Y N -0.050 120.059 120.300 -0.319 0.000 2.458 283 Y HA 0.128 4.678 4.550 -0.000 0.000 0.256 283 Y C 0.585 176.414 175.900 -0.119 0.000 1.159 283 Y CA -0.708 57.248 58.100 -0.238 0.000 1.261 283 Y CB 0.000 38.275 38.460 -0.310 0.000 1.119 283 Y HN -0.233 nan 8.280 nan 0.000 0.524 284 N N 0.975 119.666 118.700 -0.015 0.000 2.438 284 N HA 0.268 5.008 4.740 -0.000 0.000 0.267 284 N C 0.953 176.508 175.510 0.075 0.000 1.222 284 N CA 1.558 54.636 53.050 0.047 0.000 0.930 284 N CB 0.308 38.797 38.487 0.004 0.000 1.083 284 N HN 0.520 nan 8.380 nan 0.000 0.476 285 G N 1.428 110.300 108.800 0.119 0.000 2.184 285 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.206 285 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.206 285 G C 0.172 175.072 174.900 0.000 0.000 0.995 285 G CA 0.111 45.234 45.100 0.038 0.000 0.651 285 G HN 0.778 nan 8.290 nan 0.000 0.511 286 S N 1.082 116.808 115.700 0.043 0.000 2.525 286 S HA 0.429 4.899 4.470 -0.000 0.000 0.285 286 S C 1.860 176.465 174.600 0.010 0.000 1.283 286 S CA 1.274 59.504 58.200 0.050 0.000 1.072 286 S CB 0.778 64.089 63.200 0.186 0.000 0.867 286 S HN 1.145 nan 8.310 nan 0.000 0.492 287 T N 1.996 116.493 114.554 -0.095 0.000 3.081 287 T HA 0.132 4.482 4.350 -0.000 0.000 0.255 287 T C 0.854 175.500 174.700 -0.090 0.000 1.113 287 T CA 0.362 62.318 62.100 -0.239 0.000 1.082 287 T CB -0.651 67.844 68.868 -0.622 0.000 0.939 287 T HN 0.588 nan 8.240 nan 0.000 0.506 288 V N -0.166 119.749 119.914 0.001 0.000 3.264 288 V HA 0.490 4.610 4.120 -0.000 0.000 0.304 288 V C 1.177 177.330 176.094 0.098 0.000 1.086 288 V CA -0.347 61.981 62.300 0.047 0.000 1.090 288 V CB 1.071 32.939 31.823 0.075 0.000 1.112 288 V HN 0.208 nan 8.190 nan 0.000 0.472 289 S N 0.538 116.294 115.700 0.094 0.000 2.478 289 S HA 0.170 4.640 4.470 -0.000 0.000 0.222 289 S C 0.819 175.495 174.600 0.126 0.000 1.008 289 S CA 0.851 59.119 58.200 0.112 0.000 0.928 289 S CB 0.059 63.296 63.200 0.062 0.000 0.781 289 S HN 1.034 nan 8.310 nan 0.000 0.518 290 S N 0.772 116.550 115.700 0.130 0.000 2.592 290 S HA 0.471 4.941 4.470 -0.000 0.000 0.275 290 S C -1.425 173.261 174.600 0.142 0.000 1.169 290 S CA -0.507 57.782 58.200 0.147 0.000 0.958 290 S CB 1.525 64.831 63.200 0.177 0.000 1.095 290 S HN 0.049 nan 8.310 nan 0.000 0.471 291 T N 5.703 120.331 114.554 0.124 0.000 2.864 291 T HA 0.388 4.738 4.350 -0.000 0.000 0.310 291 T C -0.050 174.683 174.700 0.054 0.000 1.040 291 T CA -0.511 61.662 62.100 0.123 0.000 0.977 291 T CB 0.239 69.221 68.868 0.190 0.000 0.976 291 T HN 0.573 nan 8.240 nan 0.000 0.459 292 I N 3.248 123.825 120.570 0.012 0.000 2.668 292 I HA 0.011 4.181 4.170 -0.000 0.000 0.285 292 I C 0.971 177.021 176.117 -0.112 0.000 1.168 292 I CA 0.237 61.473 61.300 -0.107 0.000 1.424 292 I CB 0.117 38.099 38.000 -0.029 0.000 1.377 292 I HN 0.687 nan 8.210 nan 0.000 0.560 293 D N 6.738 127.056 120.400 -0.136 0.000 2.494 293 D HA 0.260 4.900 4.640 -0.000 0.000 0.217 293 D C 1.024 177.243 176.300 -0.134 0.000 1.153 293 D CA -0.187 53.782 54.000 -0.052 0.000 0.954 293 D CB 1.045 41.812 40.800 -0.056 0.000 1.034 293 D HN 0.667 nan 8.370 nan 0.000 0.518 294 A N 3.899 126.581 122.820 -0.231 0.000 1.986 294 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 294 A C 2.174 179.710 177.584 -0.079 0.000 1.171 294 A CA 0.856 52.777 52.037 -0.193 0.000 0.640 294 A CB -0.276 18.469 19.000 -0.426 0.000 0.811 294 A HN 0.679 nan 8.150 nan 0.000 0.451 295 L N -0.458 120.727 121.223 -0.063 0.000 2.362 295 L HA -0.077 4.263 4.340 -0.000 0.000 0.219 295 L C 2.049 178.904 176.870 -0.025 0.000 1.134 295 L CA 0.999 55.825 54.840 -0.024 0.000 0.807 295 L CB -0.064 41.993 42.059 -0.004 0.000 0.927 295 L HN 0.295 nan 8.230 nan 0.000 0.447 296 S N -1.801 113.871 115.700 -0.046 0.000 2.548 296 S HA 0.031 4.501 4.470 -0.000 0.000 0.215 296 S C 0.849 175.412 174.600 -0.062 0.000 0.976 296 S CA -0.076 58.089 58.200 -0.059 0.000 0.908 296 S CB 0.072 63.214 63.200 -0.097 0.000 0.781 296 S HN 0.301 nan 8.310 nan 0.000 0.519 297 T N 3.208 117.730 114.554 -0.054 0.000 2.902 297 T HA 0.254 4.604 4.350 -0.000 0.000 0.301 297 T C -0.322 174.360 174.700 -0.031 0.000 1.012 297 T CA 0.651 62.726 62.100 -0.042 0.000 1.151 297 T CB 0.228 69.088 68.868 -0.014 0.000 0.946 297 T HN 0.281 nan 8.240 nan 0.000 0.542 298 M N 3.515 123.095 119.600 -0.034 0.000 2.433 298 M HA 0.643 5.123 4.480 -0.000 0.000 0.290 298 M C -2.064 174.217 176.300 -0.033 0.000 1.173 298 M CA -0.747 54.535 55.300 -0.030 0.000 0.905 298 M CB 1.832 34.414 32.600 -0.029 0.000 1.692 298 M HN 0.374 nan 8.290 nan 0.000 0.462 299 V N 5.038 124.931 119.914 -0.034 0.000 2.760 299 V HA 0.582 4.702 4.120 -0.000 0.000 0.309 299 V C -0.924 175.150 176.094 -0.034 0.000 1.077 299 V CA -0.590 61.685 62.300 -0.042 0.000 0.910 299 V CB 2.286 34.071 31.823 -0.063 0.000 1.008 299 V HN 0.797 nan 8.190 nan 0.000 0.424 300 I N 3.111 123.662 120.570 -0.031 0.000 2.465 300 I HA 0.481 4.651 4.170 -0.000 0.000 0.291 300 I C 0.095 176.197 176.117 -0.025 0.000 1.014 300 I CA -0.418 60.868 61.300 -0.024 0.000 1.093 300 I CB 1.839 39.828 38.000 -0.018 0.000 1.267 300 I HN 0.666 nan 8.210 nan 0.000 0.431 301 D N 4.515 124.901 120.400 -0.023 0.000 3.039 301 D HA -0.213 4.427 4.640 -0.000 0.000 0.222 301 D C 1.226 177.508 176.300 -0.029 0.000 1.179 301 D CA 1.682 55.669 54.000 -0.022 0.000 0.880 301 D CB -1.042 39.748 40.800 -0.016 0.000 1.115 301 D HN 1.154 nan 8.370 nan 0.000 0.416 302 G N -0.580 108.196 108.800 -0.041 0.000 2.175 302 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.265 302 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.265 302 G C 1.135 175.995 174.900 -0.066 0.000 0.979 302 G CA 1.143 46.207 45.100 -0.060 0.000 0.663 302 G HN 0.417 nan 8.290 nan 0.000 0.533 303 K N -1.309 119.063 120.400 -0.046 0.000 2.474 303 K HA 0.342 4.662 4.320 -0.000 0.000 0.202 303 K C 0.980 177.564 176.600 -0.026 0.000 1.248 303 K CA 0.171 56.437 56.287 -0.035 0.000 0.946 303 K CB 0.444 32.934 32.500 -0.016 0.000 1.102 303 K HN 0.523 nan 8.250 nan 0.000 0.541 304 M N 1.945 121.530 119.600 -0.025 0.000 2.149 304 M HA 0.298 4.778 4.480 -0.000 0.000 0.342 304 M C -1.262 175.025 176.300 -0.022 0.000 1.068 304 M CA -0.499 54.792 55.300 -0.014 0.000 0.991 304 M CB 1.518 34.112 32.600 -0.009 0.000 1.596 304 M HN -0.198 nan 8.290 nan 0.000 0.439 305 V N 5.325 125.232 119.914 -0.011 0.000 2.914 305 V HA 0.638 4.758 4.120 -0.000 0.000 0.314 305 V C -1.444 174.652 176.094 0.004 0.000 1.084 305 V CA -0.678 61.613 62.300 -0.014 0.000 0.963 305 V CB 2.407 34.217 31.823 -0.021 0.000 1.025 305 V HN 0.932 nan 8.190 nan 0.000 0.432 306 K N 4.231 124.625 120.400 -0.010 0.000 2.345 306 K HA 0.776 5.096 4.320 -0.000 0.000 0.255 306 K C -2.098 174.479 176.600 -0.038 0.000 0.934 306 K CA -0.521 55.758 56.287 -0.014 0.000 0.801 306 K CB 2.039 34.521 32.500 -0.029 0.000 1.137 306 K HN 0.534 nan 8.250 nan 0.000 0.424 307 V N 4.392 124.276 119.914 -0.050 0.000 2.531 307 V HA 0.374 4.494 4.120 -0.000 0.000 0.301 307 V C -0.831 175.111 176.094 -0.254 0.000 1.034 307 V CA -0.892 61.306 62.300 -0.171 0.000 0.865 307 V CB 1.959 33.647 31.823 -0.225 0.000 0.995 307 V HN 0.567 nan 8.190 nan 0.000 0.424 308 V N 3.444 123.171 119.914 -0.312 0.000 2.459 308 V HA 0.716 4.836 4.120 -0.000 0.000 0.295 308 V C -0.037 175.785 176.094 -0.454 0.000 1.029 308 V CA -0.264 61.826 62.300 -0.350 0.000 0.874 308 V CB 1.895 33.515 31.823 -0.339 0.000 0.985 308 V HN 0.851 nan 8.190 nan 0.000 0.438 309 S N 3.702 119.149 115.700 -0.420 0.000 2.571 309 S HA 0.635 5.105 4.470 -0.000 0.000 0.284 309 S C -1.313 173.166 174.600 -0.202 0.000 1.128 309 S CA -0.604 57.406 58.200 -0.316 0.000 0.970 309 S CB 0.811 63.868 63.200 -0.238 0.000 1.039 309 S HN 0.553 nan 8.310 nan 0.000 0.485 310 W N 3.771 124.960 121.300 -0.185 0.000 2.283 310 W HA 0.599 5.259 4.660 -0.000 0.000 0.341 310 W C -0.468 176.054 176.519 0.005 0.000 1.206 310 W CA -0.243 56.941 57.345 -0.268 0.000 1.294 310 W CB 0.751 29.595 29.460 -1.027 0.000 1.154 310 W HN 0.672 nan 8.180 nan 0.000 0.613 311 Y N -0.496 119.860 120.300 0.094 0.000 2.409 311 Y HA 0.198 4.748 4.550 -0.000 0.000 0.321 311 Y C -1.271 174.676 175.900 0.078 0.000 1.209 311 Y CA -2.240 55.906 58.100 0.077 0.000 1.086 311 Y CB 0.309 38.815 38.460 0.077 0.000 1.320 311 Y HN 0.355 nan 8.280 nan 0.000 0.440 312 D N 4.341 124.823 120.400 0.136 0.000 2.374 312 D HA 0.044 4.683 4.640 -0.000 0.000 0.240 312 D C 0.670 177.027 176.300 0.094 0.000 1.229 312 D CA 0.098 54.133 54.000 0.058 0.000 0.895 312 D CB 0.568 41.445 40.800 0.127 0.000 1.046 312 D HN 0.834 nan 8.370 nan 0.000 0.498 313 N N 3.358 122.017 118.700 -0.068 0.000 2.430 313 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 313 N C 0.746 176.350 175.510 0.157 0.000 1.032 313 N CA 0.954 54.051 53.050 0.078 0.000 0.893 313 N CB 0.133 38.550 38.487 -0.116 0.000 0.957 313 N HN 0.578 nan 8.380 nan 0.000 0.442 314 E N 0.204 120.489 120.200 0.142 0.000 2.079 314 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 314 E C 1.625 178.337 176.600 0.187 0.000 0.961 314 E CA 1.027 57.535 56.400 0.180 0.000 0.823 314 E CB 0.010 29.848 29.700 0.231 0.000 0.789 314 E HN 0.317 nan 8.360 nan 0.000 0.459 315 T N 0.587 115.230 114.554 0.149 0.000 2.732 315 T HA -0.087 4.263 4.350 -0.000 0.000 0.261 315 T C 1.945 176.793 174.700 0.248 0.000 1.040 315 T CA 1.225 63.407 62.100 0.137 0.000 1.145 315 T CB -0.687 68.206 68.868 0.041 0.000 0.866 315 T HN 0.310 nan 8.240 nan 0.000 0.427 316 G N 0.148 109.074 108.800 0.210 0.000 2.459 316 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 316 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 316 G C 1.411 176.439 174.900 0.214 0.000 1.183 316 G CA 0.969 46.187 45.100 0.196 0.000 0.776 316 G HN 0.513 nan 8.290 nan 0.000 0.552 317 Y N 1.979 122.363 120.300 0.140 0.000 2.128 317 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 317 Y C 3.187 179.135 175.900 0.080 0.000 1.154 317 Y CA 2.025 60.190 58.100 0.108 0.000 1.149 317 Y CB -0.256 38.276 38.460 0.119 0.000 0.976 317 Y HN 0.234 nan 8.280 nan 0.000 0.505 318 S N -0.777 115.035 115.700 0.187 0.000 2.382 318 S HA -0.213 4.257 4.470 -0.000 0.000 0.228 318 S C 1.760 176.299 174.600 -0.102 0.000 1.027 318 S CA 1.295 59.519 58.200 0.039 0.000 0.991 318 S CB -0.496 62.726 63.200 0.037 0.000 0.823 318 S HN 0.605 nan 8.310 nan 0.000 0.469 319 H N 0.752 119.794 119.070 -0.046 0.000 2.428 319 H HA 0.127 4.683 4.556 -0.000 0.000 0.296 319 H C 2.098 177.366 175.328 -0.100 0.000 1.062 319 H CA 0.848 56.860 56.048 -0.061 0.000 1.350 319 H CB 0.141 29.881 29.762 -0.037 0.000 1.403 319 H HN 0.161 nan 8.280 nan 0.000 0.533 320 R N 0.477 120.946 120.500 -0.052 0.000 2.115 320 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 320 R C 2.404 178.574 176.300 -0.217 0.000 1.100 320 R CA 0.303 56.313 56.100 -0.149 0.000 0.980 320 R CB -0.756 29.409 30.300 -0.224 0.000 0.875 320 R HN 0.164 nan 8.270 nan 0.000 0.445 321 V N 0.629 120.376 119.914 -0.278 0.000 2.295 321 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 321 V C 2.528 178.542 176.094 -0.133 0.000 1.049 321 V CA 1.548 63.715 62.300 -0.223 0.000 1.024 321 V CB -0.454 31.266 31.823 -0.173 0.000 0.648 321 V HN -0.003 nan 8.190 nan 0.000 0.447 322 V N 0.178 120.019 119.914 -0.120 0.000 2.343 322 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 322 V C 2.291 178.346 176.094 -0.065 0.000 1.051 322 V CA 2.180 64.423 62.300 -0.095 0.000 1.036 322 V CB -0.776 30.975 31.823 -0.120 0.000 0.654 322 V HN 0.537 nan 8.190 nan 0.000 0.451 323 D N -0.014 120.352 120.400 -0.055 0.000 2.104 323 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 323 D C 1.954 178.239 176.300 -0.026 0.000 0.994 323 D CA 1.310 55.291 54.000 -0.030 0.000 0.830 323 D CB -0.417 40.360 40.800 -0.039 0.000 0.959 323 D HN 0.342 nan 8.370 nan 0.000 0.452 324 L N 0.794 121.974 121.223 -0.071 0.000 2.046 324 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 324 L C 2.089 178.931 176.870 -0.048 0.000 1.077 324 L CA 1.880 56.678 54.840 -0.069 0.000 0.747 324 L CB -0.906 41.083 42.059 -0.117 0.000 0.896 324 L HN -0.005 nan 8.230 nan 0.000 0.432 325 A N -0.414 122.367 122.820 -0.066 0.000 1.883 325 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 325 A C 2.452 180.002 177.584 -0.056 0.000 1.186 325 A CA 2.070 54.064 52.037 -0.071 0.000 0.624 325 A CB -1.267 17.691 19.000 -0.071 0.000 0.822 325 A HN 0.585 nan 8.150 nan 0.000 0.444 326 A N -1.888 120.914 122.820 -0.030 0.000 1.969 326 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 326 A C 2.128 179.705 177.584 -0.012 0.000 1.169 326 A CA 1.625 53.650 52.037 -0.020 0.000 0.635 326 A CB -0.731 18.266 19.000 -0.005 0.000 0.810 326 A HN 0.730 nan 8.150 nan 0.000 0.445 327 Y N 0.411 120.648 120.300 -0.105 0.000 2.163 327 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 327 Y C 1.989 177.797 175.900 -0.154 0.000 1.136 327 Y CA 1.739 59.773 58.100 -0.109 0.000 1.147 327 Y CB -0.238 38.149 38.460 -0.122 0.000 0.987 327 Y HN 0.254 nan 8.280 nan 0.000 0.509 328 I N 0.035 120.477 120.570 -0.214 0.000 2.226 328 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 328 I C 2.613 178.616 176.117 -0.190 0.000 1.100 328 I CA 1.243 62.301 61.300 -0.403 0.000 1.374 328 I CB -0.689 37.073 38.000 -0.397 0.000 1.057 328 I HN 0.349 nan 8.210 nan 0.000 0.413 329 A N 0.590 123.333 122.820 -0.129 0.000 1.933 329 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 329 A C 2.425 179.959 177.584 -0.084 0.000 1.175 329 A CA 1.992 53.984 52.037 -0.075 0.000 0.628 329 A CB -0.756 18.208 19.000 -0.059 0.000 0.814 329 A HN 0.531 nan 8.150 nan 0.000 0.444 330 S N -1.319 114.299 115.700 -0.138 0.000 2.515 330 S HA -0.010 4.460 4.470 -0.000 0.000 0.231 330 S C 1.400 175.914 174.600 -0.143 0.000 0.987 330 S CA 1.381 59.498 58.200 -0.139 0.000 0.936 330 S CB -0.077 63.019 63.200 -0.173 0.000 0.766 330 S HN 0.358 nan 8.310 nan 0.000 0.528 331 K N 1.145 121.463 120.400 -0.137 0.000 2.358 331 K HA 0.460 4.780 4.320 -0.000 0.000 0.197 331 K C 0.570 177.177 176.600 0.011 0.000 1.025 331 K CA 0.527 56.780 56.287 -0.057 0.000 1.104 331 K CB 0.780 33.294 32.500 0.024 0.000 0.855 331 K HN 0.541 nan 8.250 nan 0.000 0.531 332 G N 0.462 109.269 108.800 0.012 0.000 2.841 332 G HA2 0.229 4.189 3.960 -0.000 0.000 0.684 332 G HA3 0.229 4.189 3.960 -0.000 0.000 0.684 332 G C -1.840 173.093 174.900 0.054 0.000 1.273 332 G CA -0.647 44.468 45.100 0.026 0.000 0.811 332 G HN 0.071 nan 8.290 nan 0.000 0.631 333 L N 0.000 121.245 121.223 0.037 0.000 2.949 333 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 333 L CA 0.000 54.867 54.840 0.045 0.000 0.813 333 L CB 0.000 42.083 42.059 0.041 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502