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 1dbv_1_R DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNGLTXDANT 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 0.000 177.570 177.584 -0.023 0.000 1.274 0 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 0 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 1 V N 3.702 123.598 119.914 -0.029 0.000 2.479 1 V HA 0.338 4.457 4.120 -0.001 0.000 0.281 1 V C -0.075 175.999 176.094 -0.033 0.000 1.031 1 V CA -0.097 62.186 62.300 -0.029 0.000 1.038 1 V CB 0.280 32.081 31.823 -0.038 0.000 0.981 1 V HN 0.431 nan 8.190 nan 0.000 0.478 2 K N 5.170 125.558 120.400 -0.020 0.000 2.326 2 K HA 0.496 4.815 4.320 -0.001 0.000 0.275 2 K C -0.737 175.840 176.600 -0.039 0.000 1.018 2 K CA -0.310 55.969 56.287 -0.014 0.000 0.962 2 K CB 1.480 33.990 32.500 0.017 0.000 0.953 2 K HN 0.578 nan 8.250 nan 0.000 0.475 3 V N 1.014 120.900 119.914 -0.047 0.000 2.876 3 V HA 0.586 4.705 4.120 -0.001 0.000 0.312 3 V C 0.010 176.049 176.094 -0.092 0.000 1.085 3 V CA -0.871 61.369 62.300 -0.100 0.000 0.945 3 V CB 2.254 34.020 31.823 -0.096 0.000 1.017 3 V HN 0.954 nan 8.190 nan 0.000 0.428 4 G N 2.839 111.485 108.800 -0.258 0.000 2.566 4 G HA2 0.766 4.725 3.960 -0.001 0.000 0.311 4 G HA3 0.766 4.725 3.960 -0.001 0.000 0.311 4 G C -1.313 173.407 174.900 -0.300 0.000 1.322 4 G CA -0.526 44.392 45.100 -0.304 0.000 0.969 4 G HN 0.563 nan 8.290 nan 0.000 0.490 5 I N 1.404 121.976 120.570 0.003 0.000 2.377 5 I HA 0.268 4.438 4.170 -0.001 0.000 0.293 5 I C -0.627 175.614 176.117 0.206 0.000 0.987 5 I CA -0.913 60.448 61.300 0.101 0.000 1.185 5 I CB 2.265 40.442 38.000 0.295 0.000 1.341 5 I HN 0.356 nan 8.210 nan 0.000 0.455 6 N N 4.306 123.117 118.700 0.184 0.000 2.518 6 N HA 0.592 5.331 4.740 -0.001 0.000 0.254 6 N C -0.484 175.201 175.510 0.293 0.000 0.979 6 N CA -0.034 53.199 53.050 0.306 0.000 0.930 6 N CB 1.328 40.029 38.487 0.357 0.000 1.152 6 N HN 0.841 nan 8.380 nan 0.000 0.505 7 G N 2.818 111.802 108.800 0.307 0.000 2.826 7 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.623 7 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.623 7 G C -0.737 174.354 174.900 0.319 0.000 1.127 7 G CA -0.837 44.429 45.100 0.278 0.000 1.165 7 G HN 0.458 nan 8.290 nan 0.000 0.504 8 F N 3.122 123.132 119.950 0.100 0.000 2.733 8 F HA 0.480 5.007 4.527 -0.001 0.000 0.344 8 F C 1.303 177.144 175.800 0.069 0.000 1.179 8 F CA 0.082 58.124 58.000 0.071 0.000 1.316 8 F CB -0.062 38.959 39.000 0.035 0.000 1.577 8 F HN 0.587 nan 8.300 nan 0.000 0.591 9 G N 0.724 109.541 108.800 0.027 0.000 2.695 9 G HA2 0.161 4.120 3.960 -0.001 0.000 0.213 9 G HA3 0.161 4.120 3.960 -0.001 0.000 0.213 9 G C 1.133 176.000 174.900 -0.055 0.000 1.406 9 G CA -0.393 44.708 45.100 0.002 0.000 1.049 9 G HN 0.083 nan 8.290 nan 0.000 0.573 10 R N -0.716 119.791 120.500 0.012 0.000 2.096 10 R HA -0.072 4.267 4.340 -0.001 0.000 0.240 10 R C 2.378 178.697 176.300 0.030 0.000 1.139 10 R CA 0.938 57.057 56.100 0.032 0.000 0.952 10 R CB -0.896 29.451 30.300 0.078 0.000 0.854 10 R HN 0.394 nan 8.270 nan 0.000 0.436 11 I N -0.177 120.428 120.570 0.058 0.000 2.233 11 I HA -0.073 4.097 4.170 -0.001 0.000 0.243 11 I C 2.443 178.591 176.117 0.052 0.000 1.093 11 I CA 1.382 62.739 61.300 0.096 0.000 1.380 11 I CB -1.809 36.284 38.000 0.154 0.000 1.067 11 I HN 0.203 nan 8.210 nan 0.000 0.413 12 G N 1.224 110.040 108.800 0.026 0.000 2.476 12 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.218 12 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.218 12 G C 1.858 176.647 174.900 -0.186 0.000 1.164 12 G CA 0.487 45.595 45.100 0.014 0.000 0.768 12 G HN 0.341 nan 8.290 nan 0.000 0.560 13 R N 0.002 120.230 120.500 -0.453 0.000 2.153 13 R HA 0.046 4.386 4.340 -0.001 0.000 0.218 13 R C 2.145 178.364 176.300 -0.136 0.000 1.072 13 R CA 0.787 56.545 56.100 -0.569 0.000 0.990 13 R CB -0.199 29.744 30.300 -0.595 0.000 0.889 13 R HN 0.276 nan 8.270 nan 0.000 0.452 14 N N 0.397 119.055 118.700 -0.069 0.000 2.300 14 N HA -0.065 4.674 4.740 -0.001 0.000 0.179 14 N C 1.769 177.271 175.510 -0.014 0.000 1.016 14 N CA 0.785 53.815 53.050 -0.033 0.000 0.876 14 N CB 0.167 38.641 38.487 -0.022 0.000 0.979 14 N HN 0.002 nan 8.380 nan 0.000 0.432 15 V N 0.832 120.756 119.914 0.016 0.000 2.548 15 V HA -0.144 3.976 4.120 -0.001 0.000 0.249 15 V C 1.914 178.007 176.094 -0.003 0.000 1.055 15 V CA 0.942 63.233 62.300 -0.015 0.000 1.065 15 V CB -0.590 31.245 31.823 0.019 0.000 0.681 15 V HN 0.126 nan 8.190 nan 0.000 0.462 16 F N 1.285 121.212 119.950 -0.038 0.000 2.075 16 F HA -0.157 4.370 4.527 -0.001 0.000 0.297 16 F C 2.636 178.419 175.800 -0.027 0.000 1.113 16 F CA 1.778 59.790 58.000 0.020 0.000 1.218 16 F CB -0.186 38.887 39.000 0.121 0.000 0.984 16 F HN -0.058 nan 8.300 nan 0.000 0.472 17 R N 0.059 120.652 120.500 0.154 0.000 2.091 17 R HA -0.179 4.160 4.340 -0.001 0.000 0.238 17 R C 2.384 178.629 176.300 -0.092 0.000 1.136 17 R CA 1.331 57.459 56.100 0.048 0.000 0.959 17 R CB -0.911 29.411 30.300 0.036 0.000 0.856 17 R HN 0.402 nan 8.270 nan 0.000 0.437 18 A N 1.125 123.833 122.820 -0.186 0.000 1.930 18 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 18 A C 2.313 179.703 177.584 -0.324 0.000 1.175 18 A CA 1.529 53.317 52.037 -0.416 0.000 0.627 18 A CB -0.502 18.025 19.000 -0.788 0.000 0.815 18 A HN 0.392 nan 8.150 nan 0.000 0.443 19 A N -0.459 122.192 122.820 -0.281 0.000 2.121 19 A HA 0.099 4.419 4.320 -0.001 0.000 0.218 19 A C 2.035 179.461 177.584 -0.264 0.000 1.154 19 A CA 1.029 52.907 52.037 -0.266 0.000 0.679 19 A CB -0.511 18.320 19.000 -0.281 0.000 0.795 19 A HN 0.477 nan 8.150 nan 0.000 0.458 20 L N -0.862 120.196 121.223 -0.275 0.000 2.083 20 L HA -0.133 4.206 4.340 -0.001 0.000 0.209 20 L C 1.191 177.987 176.870 -0.123 0.000 1.083 20 L CA 1.289 56.003 54.840 -0.210 0.000 0.752 20 L CB -0.248 41.723 42.059 -0.147 0.000 0.899 20 L HN 0.293 nan 8.230 nan 0.000 0.433 21 K N 0.413 120.753 120.400 -0.099 0.000 3.101 21 K HA 0.143 4.462 4.320 -0.001 0.000 0.229 21 K C -0.252 176.313 176.600 -0.058 0.000 1.232 21 K CA -0.134 56.119 56.287 -0.058 0.000 1.210 21 K CB -0.071 32.415 32.500 -0.023 0.000 1.284 21 K HN 0.073 nan 8.250 nan 0.000 0.448 22 N N 1.588 120.239 118.700 -0.081 0.000 2.461 22 N HA 0.154 4.893 4.740 -0.001 0.000 0.284 22 N C -2.055 173.416 175.510 -0.065 0.000 1.049 22 N CA -1.660 51.347 53.050 -0.071 0.000 0.889 22 N CB 1.917 40.346 38.487 -0.097 0.000 1.365 22 N HN -0.059 nan 8.380 nan 0.000 0.499 23 P HA 0.007 nan 4.420 nan 0.000 0.222 23 P C 0.170 177.446 177.300 -0.039 0.000 1.153 23 P CA 0.901 63.978 63.100 -0.038 0.000 0.798 23 P CB 0.722 32.407 31.700 -0.025 0.000 0.796 24 D N 0.661 121.037 120.400 -0.041 0.000 2.249 24 D HA 0.040 4.679 4.640 -0.001 0.000 0.205 24 D C 1.486 177.757 176.300 -0.049 0.000 0.962 24 D CA 0.567 54.544 54.000 -0.039 0.000 0.860 24 D CB 0.270 41.051 40.800 -0.033 0.000 0.955 24 D HN 0.384 nan 8.370 nan 0.000 0.505 25 I N -1.932 118.599 120.570 -0.065 0.000 2.863 25 I HA 0.548 4.718 4.170 -0.001 0.000 0.311 25 I C -0.560 175.507 176.117 -0.083 0.000 1.026 25 I CA -0.865 60.390 61.300 -0.075 0.000 1.077 25 I CB 2.446 40.391 38.000 -0.091 0.000 1.262 25 I HN -0.341 nan 8.210 nan 0.000 0.461 26 E N 3.146 123.300 120.200 -0.078 0.000 2.313 26 E HA 0.379 4.728 4.350 -0.001 0.000 0.280 26 E C -1.965 174.598 176.600 -0.062 0.000 0.898 26 E CA -0.647 55.708 56.400 -0.075 0.000 0.803 26 E CB 2.439 32.113 29.700 -0.043 0.000 1.286 26 E HN 0.605 nan 8.360 nan 0.000 0.401 27 V N 5.366 125.227 119.914 -0.087 0.000 2.408 27 V HA 0.095 4.214 4.120 -0.001 0.000 0.267 27 V C 1.130 177.262 176.094 0.064 0.000 1.047 27 V CA -0.033 62.260 62.300 -0.013 0.000 0.937 27 V CB 0.977 32.782 31.823 -0.030 0.000 0.999 27 V HN 0.672 nan 8.190 nan 0.000 0.472 28 V N 1.932 121.899 119.914 0.089 0.000 3.645 28 V HA 0.758 4.877 4.120 -0.001 0.000 0.275 28 V C 0.573 176.748 176.094 0.135 0.000 1.356 28 V CA 0.613 62.975 62.300 0.103 0.000 1.051 28 V CB 0.301 32.173 31.823 0.081 0.000 0.828 28 V HN 0.850 nan 8.190 nan 0.000 0.441 29 A N 0.699 123.630 122.820 0.184 0.000 2.517 29 A HA 0.812 5.132 4.320 -0.001 0.000 0.297 29 A C -0.867 176.859 177.584 0.236 0.000 1.050 29 A CA 0.039 52.203 52.037 0.212 0.000 0.694 29 A CB 2.010 21.203 19.000 0.321 0.000 1.277 29 A HN 1.406 nan 8.150 nan 0.000 0.400 30 V N -0.113 119.855 119.914 0.090 0.000 2.864 30 V HA 0.906 5.025 4.120 -0.001 0.000 0.314 30 V C -0.741 175.374 176.094 0.036 0.000 1.073 30 V CA -0.947 61.358 62.300 0.009 0.000 0.956 30 V CB 2.036 33.563 31.823 -0.494 0.000 1.023 30 V HN 0.913 nan 8.190 nan 0.000 0.435 31 N N 1.498 120.279 118.700 0.136 0.000 2.314 31 N HA 0.868 5.607 4.740 -0.001 0.000 0.294 31 N C -0.346 175.236 175.510 0.120 0.000 1.029 31 N CA 0.429 53.554 53.050 0.125 0.000 0.845 31 N CB 2.198 40.827 38.487 0.237 0.000 1.321 31 N HN 1.380 nan 8.380 nan 0.000 0.481 32 G N 1.065 109.909 108.800 0.073 0.000 2.684 32 G HA2 0.418 4.378 3.960 -0.001 0.000 0.290 32 G HA3 0.418 4.378 3.960 -0.001 0.000 0.290 32 G C -0.647 174.302 174.900 0.082 0.000 1.425 32 G CA -0.609 44.555 45.100 0.108 0.000 0.822 32 G HN 0.471 nan 8.290 nan 0.000 0.482 33 L N 0.837 122.116 121.223 0.093 0.000 2.912 33 L HA 0.371 4.710 4.340 -0.001 0.000 0.240 33 L C 0.804 177.708 176.870 0.056 0.000 1.262 33 L CA 0.089 54.971 54.840 0.070 0.000 1.058 33 L CB 0.206 42.310 42.059 0.076 0.000 1.383 33 L HN 0.534 nan 8.230 nan 0.000 0.512 37 A N 1.261 124.077 122.820 -0.006 0.000 1.908 37 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 37 A C 1.850 179.442 177.584 0.014 0.000 1.181 37 A CA 2.362 54.390 52.037 -0.016 0.000 0.627 37 A CB -1.043 17.942 19.000 -0.024 0.000 0.818 37 A HN 0.641 nan 8.150 nan 0.000 0.445 38 N N -0.848 117.868 118.700 0.027 0.000 2.120 38 N HA -0.112 4.627 4.740 -0.001 0.000 0.188 38 N C 1.711 177.272 175.510 0.085 0.000 1.024 38 N CA 2.074 55.154 53.050 0.050 0.000 0.852 38 N CB -0.271 38.240 38.487 0.039 0.000 1.003 38 N HN 0.433 nan 8.380 nan 0.000 0.424 39 T N 0.576 115.172 114.554 0.070 0.000 2.788 39 T HA -0.048 4.301 4.350 -0.001 0.000 0.268 39 T C 1.822 176.611 174.700 0.149 0.000 1.044 39 T CA 0.747 62.905 62.100 0.095 0.000 1.139 39 T CB -0.205 68.702 68.868 0.066 0.000 0.867 39 T HN 0.171 nan 8.240 nan 0.000 0.454 40 L N 0.655 121.952 121.223 0.123 0.000 2.056 40 L HA -0.043 4.297 4.340 -0.001 0.000 0.207 40 L C 3.048 180.010 176.870 0.154 0.000 1.078 40 L CA 1.170 56.112 54.840 0.171 0.000 0.749 40 L CB -0.674 41.436 42.059 0.086 0.000 0.901 40 L HN 0.244 nan 8.230 nan 0.000 0.433 41 A N -0.681 122.195 122.820 0.093 0.000 1.969 41 A HA -0.273 4.046 4.320 -0.001 0.000 0.218 41 A C 2.076 179.699 177.584 0.065 0.000 1.169 41 A CA 1.778 53.848 52.037 0.055 0.000 0.635 41 A CB -0.744 18.279 19.000 0.039 0.000 0.810 41 A HN 0.524 nan 8.150 nan 0.000 0.445 42 H N -0.294 118.810 119.070 0.057 0.000 2.333 42 H HA 0.093 4.648 4.556 -0.001 0.000 0.302 42 H C 1.700 177.098 175.328 0.116 0.000 1.075 42 H CA 1.691 57.804 56.048 0.108 0.000 1.348 42 H CB -0.159 29.685 29.762 0.137 0.000 1.393 42 H HN 0.343 nan 8.280 nan 0.000 0.509 43 L N -0.189 121.154 121.223 0.199 0.000 2.201 43 L HA -0.092 4.247 4.340 -0.001 0.000 0.212 43 L C 2.161 179.042 176.870 0.018 0.000 1.105 43 L CA 0.470 55.388 54.840 0.129 0.000 0.775 43 L CB -0.182 41.965 42.059 0.146 0.000 0.913 43 L HN 0.333 nan 8.230 nan 0.000 0.440 44 L N -0.268 120.953 121.223 -0.003 0.000 2.131 44 L HA -0.108 4.232 4.340 -0.001 0.000 0.206 44 L C 2.428 179.235 176.870 -0.105 0.000 1.087 44 L CA 1.645 56.455 54.840 -0.051 0.000 0.767 44 L CB -0.393 41.655 42.059 -0.018 0.000 0.917 44 L HN 0.039 nan 8.230 nan 0.000 0.441 45 K N -1.413 118.853 120.400 -0.224 0.000 2.025 45 K HA -0.099 4.220 4.320 -0.001 0.000 0.207 45 K C -0.357 175.902 176.600 -0.568 0.000 1.049 45 K CA 0.979 56.983 56.287 -0.472 0.000 0.933 45 K CB -0.013 32.031 32.500 -0.760 0.000 0.714 45 K HN 0.175 nan 8.250 nan 0.000 0.438 46 Y N 0.545 120.757 120.300 -0.148 0.000 2.331 46 Y HA 0.295 4.845 4.550 -0.000 0.000 0.338 46 Y C -0.539 175.326 175.900 -0.057 0.000 0.992 46 Y CA -1.398 56.628 58.100 -0.124 0.000 1.121 46 Y CB 1.448 39.770 38.460 -0.230 0.000 1.184 46 Y HN -0.062 nan 8.280 nan 0.000 0.469 47 D N 1.073 121.559 120.400 0.143 0.000 2.696 47 D HA 0.203 4.842 4.640 -0.001 0.000 0.251 47 D C 0.108 176.454 176.300 0.077 0.000 1.188 47 D CA -0.127 53.939 54.000 0.109 0.000 0.876 47 D CB 2.148 43.030 40.800 0.137 0.000 1.334 47 D HN 0.529 nan 8.370 nan 0.000 0.540 48 S N 1.497 117.227 115.700 0.051 0.000 2.419 48 S HA -0.074 4.396 4.470 -0.001 0.000 0.233 48 S C 1.779 176.351 174.600 -0.047 0.000 1.016 48 S CA 0.622 58.831 58.200 0.015 0.000 0.974 48 S CB 0.419 63.636 63.200 0.028 0.000 0.786 48 S HN 0.442 nan 8.310 nan 0.000 0.492 49 V N 0.117 119.955 119.914 -0.126 0.000 2.788 49 V HA 0.069 4.188 4.120 -0.001 0.000 0.241 49 V C 1.415 177.255 176.094 -0.423 0.000 1.083 49 V CA 0.795 62.899 62.300 -0.325 0.000 1.103 49 V CB -0.299 31.227 31.823 -0.495 0.000 0.800 49 V HN 0.495 nan 8.190 nan 0.000 0.476 50 H N 0.146 119.230 119.070 0.022 0.000 2.586 50 H HA 0.451 5.006 4.556 -0.001 0.000 0.273 50 H C 1.266 176.610 175.328 0.026 0.000 0.997 50 H CA 0.862 56.924 56.048 0.022 0.000 1.177 50 H CB 0.495 30.275 29.762 0.030 0.000 1.471 50 H HN 0.468 nan 8.280 nan 0.000 0.538 51 G N 1.654 110.515 108.800 0.102 0.000 2.725 51 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.220 51 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.220 51 G C -0.623 174.339 174.900 0.103 0.000 1.357 51 G CA -0.851 44.305 45.100 0.093 0.000 0.866 51 G HN 0.280 nan 8.290 nan 0.000 0.548 52 R N -0.921 119.637 120.500 0.097 0.000 2.543 52 R HA 0.508 4.847 4.340 -0.001 0.000 0.277 52 R C 0.701 177.004 176.300 0.006 0.000 1.074 52 R CA -0.472 55.656 56.100 0.047 0.000 1.076 52 R CB 0.565 30.907 30.300 0.070 0.000 0.993 52 R HN 0.708 nan 8.270 nan 0.000 0.459 53 L N 2.005 123.199 121.223 -0.049 0.000 2.410 53 L HA 0.068 4.407 4.340 -0.001 0.000 0.273 53 L C 0.096 176.960 176.870 -0.010 0.000 1.152 53 L CA 0.319 55.151 54.840 -0.014 0.000 0.855 53 L CB 0.663 42.714 42.059 -0.015 0.000 1.129 53 L HN 0.575 nan 8.230 nan 0.000 0.463 54 D N 4.284 124.692 120.400 0.013 0.000 2.885 54 D HA 0.476 5.116 4.640 -0.001 0.000 0.234 54 D C -0.595 175.714 176.300 0.015 0.000 1.129 54 D CA 0.716 54.725 54.000 0.014 0.000 0.991 54 D CB -0.327 40.484 40.800 0.019 0.000 1.137 54 D HN 0.733 nan 8.370 nan 0.000 0.459 55 A N 1.511 124.337 122.820 0.010 0.000 2.583 55 A HA 0.455 4.774 4.320 -0.001 0.000 0.292 55 A C -1.113 176.476 177.584 0.008 0.000 1.045 55 A CA -1.051 50.998 52.037 0.019 0.000 0.672 55 A CB 0.749 19.776 19.000 0.045 0.000 1.283 55 A HN 0.336 nan 8.150 nan 0.000 0.419 56 E N 0.848 121.057 120.200 0.015 0.000 2.194 56 E HA 0.558 4.907 4.350 -0.001 0.000 0.284 56 E C -0.817 175.792 176.600 0.015 0.000 1.035 56 E CA -0.622 55.782 56.400 0.008 0.000 0.836 56 E CB 1.343 31.051 29.700 0.012 0.000 1.070 56 E HN 0.344 nan 8.360 nan 0.000 0.401 57 V N 3.149 123.059 119.914 -0.006 0.000 2.555 57 V HA 0.594 4.713 4.120 -0.001 0.000 0.302 57 V C -0.164 175.929 176.094 -0.001 0.000 1.038 57 V CA -0.456 61.843 62.300 -0.002 0.000 0.887 57 V CB 1.306 33.108 31.823 -0.034 0.000 0.991 57 V HN 0.947 nan 8.190 nan 0.000 0.434 58 S N 2.736 118.442 115.700 0.010 0.000 2.656 58 S HA 0.827 5.297 4.470 -0.001 0.000 0.273 58 S C -1.268 173.340 174.600 0.012 0.000 1.168 58 S CA -0.862 57.347 58.200 0.015 0.000 0.817 58 S CB 1.980 65.191 63.200 0.018 0.000 1.146 58 S HN 0.459 nan 8.310 nan 0.000 0.475 59 V N 2.119 122.042 119.914 0.015 0.000 2.444 59 V HA 0.543 4.663 4.120 -0.001 0.000 0.294 59 V C -0.537 175.563 176.094 0.009 0.000 1.022 59 V CA -0.662 61.643 62.300 0.009 0.000 0.850 59 V CB 1.407 33.237 31.823 0.012 0.000 0.992 59 V HN 0.955 nan 8.190 nan 0.000 0.426 60 N N 3.891 122.594 118.700 0.005 0.000 2.621 60 N HA 0.452 5.191 4.740 -0.001 0.000 0.237 60 N C 0.676 176.186 175.510 0.000 0.000 0.997 60 N CA 0.885 53.938 53.050 0.005 0.000 0.918 60 N CB 1.514 40.005 38.487 0.007 0.000 1.122 60 N HN 0.987 nan 8.380 nan 0.000 0.510 61 G N 4.076 112.877 108.800 0.001 0.000 2.557 61 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.292 61 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.292 61 G C 0.293 175.190 174.900 -0.006 0.000 1.162 61 G CA 0.269 45.368 45.100 -0.003 0.000 0.964 61 G HN 0.633 nan 8.290 nan 0.000 0.541 62 N N 1.646 120.339 118.700 -0.012 0.000 2.214 62 N HA 0.130 4.869 4.740 -0.001 0.000 0.214 62 N C 0.084 175.577 175.510 -0.028 0.000 1.132 62 N CA 0.039 53.078 53.050 -0.019 0.000 0.856 62 N CB -0.083 38.391 38.487 -0.021 0.000 1.020 62 N HN 0.598 nan 8.380 nan 0.000 0.509 63 N N 0.242 118.929 118.700 -0.022 0.000 2.384 63 N HA 0.358 5.097 4.740 -0.001 0.000 0.301 63 N C -0.884 174.612 175.510 -0.024 0.000 1.133 63 N CA -0.616 52.419 53.050 -0.026 0.000 0.853 63 N CB 2.177 40.657 38.487 -0.012 0.000 1.241 63 N HN -0.022 nan 8.380 nan 0.000 0.502 64 L N 1.064 122.265 121.223 -0.036 0.000 2.431 64 L HA 0.601 4.940 4.340 -0.001 0.000 0.260 64 L C -0.458 176.417 176.870 0.007 0.000 1.098 64 L CA -0.861 53.962 54.840 -0.029 0.000 0.800 64 L CB 1.199 43.214 42.059 -0.075 0.000 1.210 64 L HN 0.204 nan 8.230 nan 0.000 0.465 65 V N 1.761 121.689 119.914 0.023 0.000 2.567 65 V HA 0.334 4.453 4.120 -0.001 0.000 0.298 65 V C -0.586 175.543 176.094 0.059 0.000 1.047 65 V CA -0.550 61.775 62.300 0.041 0.000 0.880 65 V CB 1.998 33.838 31.823 0.028 0.000 1.009 65 V HN 0.387 nan 8.190 nan 0.000 0.429 66 V N 4.623 124.596 119.914 0.098 0.000 2.407 66 V HA 0.506 4.625 4.120 -0.001 0.000 0.291 66 V C 0.357 176.503 176.094 0.086 0.000 1.018 66 V CA -0.819 61.554 62.300 0.123 0.000 0.842 66 V CB 1.473 33.450 31.823 0.258 0.000 0.996 66 V HN 0.956 nan 8.190 nan 0.000 0.426 67 N N 4.237 122.972 118.700 0.058 0.000 2.725 67 N HA -0.231 4.509 4.740 -0.001 0.000 0.251 67 N C 1.239 176.768 175.510 0.031 0.000 1.031 67 N CA 1.608 54.680 53.050 0.037 0.000 0.720 67 N CB -1.034 37.472 38.487 0.031 0.000 0.930 67 N HN 1.511 nan 8.380 nan 0.000 0.543 68 G N -1.409 107.410 108.800 0.032 0.000 2.320 68 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.242 68 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.242 68 G C 0.028 174.945 174.900 0.030 0.000 1.033 68 G CA 0.701 45.816 45.100 0.026 0.000 0.620 68 G HN 0.521 nan 8.290 nan 0.000 0.517 69 K N 1.407 121.830 120.400 0.038 0.000 2.276 69 K HA 0.479 4.798 4.320 -0.001 0.000 0.283 69 K C -0.020 176.612 176.600 0.054 0.000 1.044 69 K CA -0.337 55.975 56.287 0.042 0.000 0.944 69 K CB 1.680 34.206 32.500 0.043 0.000 1.012 69 K HN 0.393 nan 8.250 nan 0.000 0.472 70 E N 3.436 123.662 120.200 0.043 0.000 2.259 70 E HA 0.127 4.477 4.350 -0.001 0.000 0.281 70 E C -0.696 175.935 176.600 0.051 0.000 1.027 70 E CA -0.592 55.832 56.400 0.040 0.000 0.838 70 E CB 0.612 30.327 29.700 0.025 0.000 1.066 70 E HN 0.316 nan 8.360 nan 0.000 0.401 71 I N 5.972 126.573 120.570 0.051 0.000 2.362 71 I HA 0.248 4.418 4.170 -0.001 0.000 0.289 71 I C 0.165 176.290 176.117 0.014 0.000 0.994 71 I CA -0.761 60.575 61.300 0.060 0.000 1.158 71 I CB 1.026 39.081 38.000 0.092 0.000 1.315 71 I HN 0.601 nan 8.210 nan 0.000 0.451 72 I N 6.358 126.943 120.570 0.025 0.000 2.587 72 I HA 0.046 4.215 4.170 -0.001 0.000 0.284 72 I C 0.116 176.215 176.117 -0.030 0.000 1.134 72 I CA 0.010 61.310 61.300 0.000 0.000 1.410 72 I CB 0.580 38.588 38.000 0.014 0.000 1.392 72 I HN 0.172 nan 8.210 nan 0.000 0.545 73 V N 7.981 127.860 119.914 -0.058 0.000 2.328 73 V HA 0.265 4.384 4.120 -0.001 0.000 0.278 73 V C 0.237 176.287 176.094 -0.073 0.000 1.021 73 V CA -0.681 61.566 62.300 -0.089 0.000 0.838 73 V CB 0.944 32.704 31.823 -0.104 0.000 0.999 73 V HN 0.655 nan 8.190 nan 0.000 0.447 74 K N 2.994 123.350 120.400 -0.074 0.000 2.106 74 K HA 0.843 5.162 4.320 -0.001 0.000 0.246 74 K C 0.025 176.597 176.600 -0.047 0.000 0.987 74 K CA -0.521 55.717 56.287 -0.081 0.000 0.904 74 K CB 1.882 34.299 32.500 -0.138 0.000 1.071 74 K HN 0.657 nan 8.250 nan 0.000 0.453 75 A N 2.169 124.963 122.820 -0.042 0.000 3.365 75 A HA 0.151 4.471 4.320 -0.001 0.000 0.258 75 A C -0.984 176.595 177.584 -0.009 0.000 0.964 75 A CA -0.522 51.509 52.037 -0.011 0.000 0.988 75 A CB 0.299 19.294 19.000 -0.008 0.000 1.193 75 A HN 0.505 nan 8.150 nan 0.000 0.508 76 E N 0.727 120.919 120.200 -0.015 0.000 2.081 76 E HA 0.204 4.553 4.350 -0.001 0.000 0.276 76 E C 0.639 177.261 176.600 0.037 0.000 0.950 76 E CA -0.471 55.919 56.400 -0.017 0.000 0.776 76 E CB 1.467 31.121 29.700 -0.076 0.000 1.094 76 E HN 0.561 nan 8.360 nan 0.000 0.402 77 R N 1.971 122.502 120.500 0.053 0.000 2.189 77 R HA -0.060 4.280 4.340 -0.001 0.000 0.223 77 R C 0.017 176.400 176.300 0.138 0.000 1.092 77 R CA 0.789 56.951 56.100 0.104 0.000 0.989 77 R CB 0.433 30.781 30.300 0.080 0.000 0.876 77 R HN 0.392 nan 8.270 nan 0.000 0.457 78 D N 0.214 120.649 120.400 0.059 0.000 2.427 78 D HA 0.121 4.760 4.640 -0.001 0.000 0.226 78 D C -1.706 174.540 176.300 -0.090 0.000 1.076 78 D CA -2.085 51.927 54.000 0.021 0.000 0.849 78 D CB 1.865 42.668 40.800 0.004 0.000 1.052 78 D HN 0.019 nan 8.370 nan 0.000 0.515 79 P HA -0.240 nan 4.420 nan 0.000 0.218 79 P C 0.982 178.122 177.300 -0.268 0.000 1.152 79 P CA 1.346 64.206 63.100 -0.401 0.000 0.857 79 P CB 0.128 31.238 31.700 -0.982 0.000 0.787 80 E N -0.202 119.872 120.200 -0.210 0.000 2.472 80 E HA -0.135 4.214 4.350 -0.001 0.000 0.200 80 E C 1.319 177.850 176.600 -0.115 0.000 1.046 80 E CA 0.741 57.062 56.400 -0.131 0.000 0.871 80 E CB -0.997 28.647 29.700 -0.093 0.000 0.806 80 E HN 0.424 nan 8.360 nan 0.000 0.533 81 N N 0.346 118.966 118.700 -0.133 0.000 2.353 81 N HA 0.127 4.867 4.740 -0.001 0.000 0.185 81 N C 1.460 176.838 175.510 -0.220 0.000 1.098 81 N CA -0.159 52.808 53.050 -0.138 0.000 0.872 81 N CB 0.166 38.591 38.487 -0.104 0.000 0.970 81 N HN 0.101 nan 8.380 nan 0.000 0.467 82 L N 0.974 122.003 121.223 -0.323 0.000 2.261 82 L HA -0.068 4.271 4.340 -0.001 0.000 0.216 82 L C 1.000 177.435 176.870 -0.726 0.000 1.114 82 L CA 0.322 54.775 54.840 -0.645 0.000 0.777 82 L CB -0.539 40.930 42.059 -0.983 0.000 0.910 82 L HN 0.126 nan 8.230 nan 0.000 0.440 83 A N -1.212 121.346 122.820 -0.436 0.000 2.687 83 A HA -0.235 4.084 4.320 -0.001 0.000 0.299 83 A C 0.816 178.277 177.584 -0.206 0.000 1.497 83 A CA 0.998 52.885 52.037 -0.250 0.000 0.751 83 A CB -2.318 16.570 19.000 -0.187 0.000 1.048 83 A HN 0.635 nan 8.150 nan 0.000 0.464 84 W N -0.687 120.625 121.300 0.019 0.000 2.363 84 W HA 0.042 4.702 4.660 -0.001 0.000 0.296 84 W C 2.279 178.805 176.519 0.013 0.000 1.212 84 W CA 1.167 58.525 57.345 0.021 0.000 1.260 84 W CB -0.448 29.033 29.460 0.035 0.000 1.131 84 W HN 0.698 nan 8.180 nan 0.000 0.530 85 G N 0.518 109.451 108.800 0.221 0.000 2.450 85 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.220 85 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.220 85 G C 1.254 176.202 174.900 0.080 0.000 1.130 85 G CA 1.117 46.294 45.100 0.129 0.000 0.760 85 G HN 0.327 nan 8.290 nan 0.000 0.557 86 E N 0.168 120.398 120.200 0.051 0.000 2.150 86 E HA -0.058 4.292 4.350 -0.001 0.000 0.193 86 E C 2.296 178.916 176.600 0.035 0.000 0.985 86 E CA 0.927 57.342 56.400 0.025 0.000 0.814 86 E CB -0.139 29.557 29.700 -0.006 0.000 0.752 86 E HN 0.767 nan 8.360 nan 0.000 0.466 87 I N -3.575 117.030 120.570 0.059 0.000 3.875 87 I HA 0.381 4.551 4.170 -0.001 0.000 0.329 87 I C 1.127 177.295 176.117 0.085 0.000 1.295 87 I CA 0.370 61.710 61.300 0.067 0.000 1.129 87 I CB 0.292 38.336 38.000 0.073 0.000 1.008 87 I HN 0.076 nan 8.210 nan 0.000 0.413 88 G N 1.652 110.506 108.800 0.089 0.000 2.159 88 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.256 88 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.256 88 G C 0.199 175.149 174.900 0.084 0.000 0.977 88 G CA 0.128 45.274 45.100 0.076 0.000 0.652 88 G HN 0.292 nan 8.290 nan 0.000 0.531 89 V N 1.539 121.535 119.914 0.137 0.000 2.450 89 V HA 0.175 4.294 4.120 -0.001 0.000 0.281 89 V C 1.216 177.331 176.094 0.035 0.000 1.019 89 V CA 0.728 63.087 62.300 0.098 0.000 1.062 89 V CB 1.175 33.118 31.823 0.201 0.000 0.979 89 V HN 0.309 nan 8.190 nan 0.000 0.477 90 D N 3.870 124.261 120.400 -0.015 0.000 2.216 90 D HA 0.203 4.843 4.640 -0.001 0.000 0.208 90 D C 0.467 176.725 176.300 -0.069 0.000 0.960 90 D CA 1.064 55.051 54.000 -0.021 0.000 0.861 90 D CB 0.690 41.483 40.800 -0.011 0.000 0.985 90 D HN 0.442 nan 8.370 nan 0.000 0.493 91 I N 0.939 121.431 120.570 -0.129 0.000 2.545 91 I HA 0.234 4.403 4.170 -0.001 0.000 0.292 91 I C -0.775 175.148 176.117 -0.323 0.000 1.040 91 I CA -0.796 60.397 61.300 -0.179 0.000 1.068 91 I CB 3.086 41.008 38.000 -0.130 0.000 1.251 91 I HN -0.399 nan 8.210 nan 0.000 0.424 92 V N 6.533 126.201 119.914 -0.410 0.000 2.495 92 V HA 0.366 4.485 4.120 -0.001 0.000 0.298 92 V C -0.178 175.666 176.094 -0.416 0.000 1.031 92 V CA -0.746 61.178 62.300 -0.626 0.000 0.871 92 V CB 2.205 33.416 31.823 -1.020 0.000 0.988 92 V HN 0.377 nan 8.190 nan 0.000 0.432 93 V N 3.883 123.608 119.914 -0.316 0.000 2.364 93 V HA 0.338 4.458 4.120 -0.001 0.000 0.272 93 V C 0.113 176.138 176.094 -0.116 0.000 1.036 93 V CA -0.469 61.737 62.300 -0.156 0.000 0.880 93 V CB 1.451 33.235 31.823 -0.065 0.000 0.991 93 V HN 0.931 nan 8.190 nan 0.000 0.460 94 E N 4.145 124.306 120.200 -0.065 0.000 1.993 94 E HA 0.288 4.638 4.350 -0.001 0.000 0.271 94 E C 0.463 177.152 176.600 0.149 0.000 1.008 94 E CA -0.176 56.262 56.400 0.063 0.000 0.814 94 E CB 0.697 30.463 29.700 0.111 0.000 1.098 94 E HN 0.658 nan 8.360 nan 0.000 0.407 95 S N 1.375 117.178 115.700 0.173 0.000 2.809 95 S HA 0.048 4.517 4.470 -0.001 0.000 0.248 95 S C 1.049 175.752 174.600 0.171 0.000 1.071 95 S CA 0.049 58.350 58.200 0.168 0.000 1.059 95 S CB -0.088 63.205 63.200 0.153 0.000 0.923 95 S HN 0.447 nan 8.310 nan 0.000 0.516 96 T N -2.215 112.464 114.554 0.209 0.000 2.978 96 T HA 0.401 4.751 4.350 -0.001 0.000 0.262 96 T C 1.827 176.579 174.700 0.087 0.000 1.063 96 T CA 1.051 63.256 62.100 0.175 0.000 1.140 96 T CB -0.623 68.397 68.868 0.252 0.000 0.886 96 T HN 1.364 nan 8.240 nan 0.000 0.470 97 G N 1.527 110.374 108.800 0.078 0.000 2.175 97 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.244 97 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.244 97 G C 1.058 175.916 174.900 -0.069 0.000 0.982 97 G CA 0.178 45.291 45.100 0.021 0.000 0.641 97 G HN 0.481 nan 8.290 nan 0.000 0.527 98 R N -0.580 119.805 120.500 -0.192 0.000 2.282 98 R HA 0.348 4.687 4.340 -0.001 0.000 0.195 98 R C 0.364 176.263 176.300 -0.669 0.000 0.909 98 R CA -0.007 55.795 56.100 -0.495 0.000 1.039 98 R CB -0.203 29.633 30.300 -0.773 0.000 1.015 98 R HN 0.425 nan 8.270 nan 0.000 0.513 99 F N 1.279 121.281 119.950 0.087 0.000 2.438 99 F HA 0.255 4.781 4.527 -0.001 0.000 0.315 99 F C 1.050 176.905 175.800 0.092 0.000 1.258 99 F CA -0.536 57.518 58.000 0.091 0.000 1.180 99 F CB 0.803 39.878 39.000 0.126 0.000 1.412 99 F HN -0.135 nan 8.300 nan 0.000 0.544 100 T N -3.269 111.374 114.554 0.147 0.000 3.057 100 T HA 0.147 4.496 4.350 -0.001 0.000 0.254 100 T C 0.778 175.547 174.700 0.115 0.000 1.094 100 T CA -0.042 62.132 62.100 0.123 0.000 1.088 100 T CB 0.056 68.966 68.868 0.070 0.000 0.934 100 T HN 0.138 nan 8.240 nan 0.000 0.497 101 K N 1.497 121.968 120.400 0.119 0.000 2.249 101 K HA 0.328 4.647 4.320 -0.001 0.000 0.280 101 K C 1.272 177.945 176.600 0.122 0.000 1.033 101 K CA -0.621 55.727 56.287 0.101 0.000 0.946 101 K CB 1.057 33.610 32.500 0.089 0.000 1.005 101 K HN -0.018 nan 8.250 nan 0.000 0.469 102 R N 2.407 122.968 120.500 0.101 0.000 2.139 102 R HA -0.231 4.108 4.340 -0.001 0.000 0.243 102 R C 1.790 178.150 176.300 0.101 0.000 1.145 102 R CA 1.858 58.020 56.100 0.104 0.000 0.976 102 R CB 0.053 30.407 30.300 0.090 0.000 0.866 102 R HN 0.764 nan 8.270 nan 0.000 0.449 103 E N 0.343 120.596 120.200 0.090 0.000 2.038 103 E HA -0.228 4.122 4.350 -0.001 0.000 0.195 103 E C 1.033 177.686 176.600 0.088 0.000 1.000 103 E CA 2.018 58.465 56.400 0.078 0.000 0.803 103 E CB -0.011 29.730 29.700 0.070 0.000 0.750 103 E HN 0.313 nan 8.360 nan 0.000 0.448 104 D N 0.221 120.704 120.400 0.139 0.000 2.103 104 D HA -0.074 4.566 4.640 -0.001 0.000 0.199 104 D C 1.871 178.230 176.300 0.098 0.000 0.978 104 D CA 1.465 55.583 54.000 0.197 0.000 0.829 104 D CB -0.498 40.564 40.800 0.437 0.000 0.981 104 D HN 0.324 nan 8.370 nan 0.000 0.464 105 A N 1.039 123.965 122.820 0.175 0.000 1.972 105 A HA -0.054 4.266 4.320 -0.001 0.000 0.219 105 A C 2.245 179.917 177.584 0.148 0.000 1.169 105 A CA 1.996 54.151 52.037 0.197 0.000 0.635 105 A CB -0.723 18.409 19.000 0.221 0.000 0.810 105 A HN 0.225 nan 8.150 nan 0.000 0.446 106 A N -0.301 122.575 122.820 0.093 0.000 2.125 106 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 106 A C 1.957 179.555 177.584 0.023 0.000 1.156 106 A CA 1.639 53.718 52.037 0.070 0.000 0.671 106 A CB -0.410 18.624 19.000 0.058 0.000 0.794 106 A HN 0.583 nan 8.150 nan 0.000 0.459 107 K N -0.810 119.553 120.400 -0.062 0.000 2.152 107 K HA -0.164 4.155 4.320 -0.001 0.000 0.206 107 K C 1.726 178.269 176.600 -0.095 0.000 1.048 107 K CA 1.399 57.609 56.287 -0.129 0.000 0.933 107 K CB -0.309 32.037 32.500 -0.255 0.000 0.721 107 K HN 0.621 nan 8.250 nan 0.000 0.447 108 H N 0.608 119.697 119.070 0.031 0.000 2.421 108 H HA -0.085 4.470 4.556 -0.001 0.000 0.298 108 H C 2.066 177.481 175.328 0.145 0.000 1.087 108 H CA 1.108 57.246 56.048 0.150 0.000 1.330 108 H CB -0.037 29.755 29.762 0.050 0.000 1.388 108 H HN 0.181 nan 8.280 nan 0.000 0.526 109 L N 0.363 121.690 121.223 0.172 0.000 2.109 109 L HA -0.105 4.235 4.340 -0.001 0.000 0.207 109 L C 2.340 179.250 176.870 0.067 0.000 1.086 109 L CA 0.894 55.790 54.840 0.093 0.000 0.760 109 L CB -0.335 41.743 42.059 0.032 0.000 0.910 109 L HN 0.236 nan 8.230 nan 0.000 0.437 110 E N 0.858 121.086 120.200 0.046 0.000 2.051 110 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 110 E C 2.131 178.756 176.600 0.041 0.000 0.991 110 E CA 1.215 57.628 56.400 0.021 0.000 0.799 110 E CB -0.185 29.512 29.700 -0.005 0.000 0.748 110 E HN 0.461 nan 8.360 nan 0.000 0.449 111 A N 0.105 122.971 122.820 0.078 0.000 2.248 111 A HA 0.095 4.414 4.320 -0.001 0.000 0.210 111 A C 1.737 179.411 177.584 0.149 0.000 1.174 111 A CA 1.175 53.265 52.037 0.089 0.000 0.750 111 A CB -0.468 18.590 19.000 0.097 0.000 0.780 111 A HN 0.416 nan 8.150 nan 0.000 0.478 112 G N -2.684 106.207 108.800 0.152 0.000 2.218 112 G HA2 0.149 4.108 3.960 -0.001 0.000 0.216 112 G HA3 0.149 4.108 3.960 -0.001 0.000 0.216 112 G C 0.487 175.484 174.900 0.161 0.000 0.994 112 G CA 0.183 45.368 45.100 0.141 0.000 0.637 112 G HN 1.525 nan 8.290 nan 0.000 0.505 113 A N 0.044 122.987 122.820 0.204 0.000 2.346 113 A HA 0.732 5.051 4.320 -0.001 0.000 0.252 113 A C 1.193 178.807 177.584 0.050 0.000 1.089 113 A CA 1.048 53.140 52.037 0.092 0.000 0.797 113 A CB 0.411 19.385 19.000 -0.042 0.000 1.047 113 A HN 0.326 nan 8.150 nan 0.000 0.494 114 K N -0.304 120.114 120.400 0.030 0.000 2.313 114 K HA 0.133 4.452 4.320 -0.001 0.000 0.197 114 K C -0.249 176.427 176.600 0.127 0.000 1.061 114 K CA 0.632 56.956 56.287 0.062 0.000 0.980 114 K CB 0.210 32.750 32.500 0.067 0.000 0.888 114 K HN 0.452 nan 8.250 nan 0.000 0.502 115 K N 1.108 121.547 120.400 0.066 0.000 2.502 115 K HA 0.406 4.726 4.320 -0.001 0.000 0.257 115 K C -1.179 175.411 176.600 -0.017 0.000 0.938 115 K CA -0.686 55.651 56.287 0.085 0.000 0.819 115 K CB 2.838 35.375 32.500 0.062 0.000 1.333 115 K HN -0.255 nan 8.250 nan 0.000 0.434 116 V N 3.314 123.234 119.914 0.011 0.000 2.531 116 V HA 0.498 4.617 4.120 -0.001 0.000 0.301 116 V C -0.243 175.834 176.094 -0.029 0.000 1.034 116 V CA -0.810 61.455 62.300 -0.057 0.000 0.865 116 V CB 1.773 33.602 31.823 0.010 0.000 0.995 116 V HN 0.600 nan 8.190 nan 0.000 0.424 117 I N 5.801 126.327 120.570 -0.073 0.000 2.354 117 I HA 0.439 4.608 4.170 -0.001 0.000 0.286 117 I C -0.389 175.723 176.117 -0.008 0.000 1.007 117 I CA -0.322 60.952 61.300 -0.044 0.000 1.167 117 I CB 1.442 39.395 38.000 -0.079 0.000 1.320 117 I HN 0.459 nan 8.210 nan 0.000 0.458 118 I N 5.590 126.185 120.570 0.041 0.000 2.337 118 I HA 0.047 4.217 4.170 -0.001 0.000 0.291 118 I C 1.018 177.206 176.117 0.119 0.000 1.046 118 I CA -0.037 61.318 61.300 0.090 0.000 1.324 118 I CB 1.099 39.166 38.000 0.111 0.000 1.409 118 I HN 0.607 nan 8.210 nan 0.000 0.494 119 S N 5.469 121.264 115.700 0.157 0.000 3.811 119 S HA 0.660 5.129 4.470 -0.001 0.000 0.205 119 S C 0.063 174.826 174.600 0.272 0.000 1.445 119 S CA -0.325 58.047 58.200 0.287 0.000 1.097 119 S CB -0.344 63.032 63.200 0.294 0.000 1.350 119 S HN 0.801 nan 8.310 nan 0.000 0.471 120 A N 0.974 123.920 122.820 0.209 0.000 2.489 120 A HA 0.696 5.015 4.320 -0.001 0.000 0.293 120 A C -3.331 174.308 177.584 0.091 0.000 1.004 120 A CA -1.340 50.761 52.037 0.106 0.000 0.626 120 A CB -0.116 18.924 19.000 0.067 0.000 1.345 120 A HN 0.359 nan 8.150 nan 0.000 0.447 121 P HA 0.411 nan 4.420 nan 0.000 0.272 121 P C -0.842 176.486 177.300 0.047 0.000 1.254 121 P CA -0.002 63.122 63.100 0.041 0.000 0.795 121 P CB 0.435 32.145 31.700 0.018 0.000 1.022 122 K N 1.571 122.003 120.400 0.052 0.000 2.619 122 K HA 0.228 4.547 4.320 -0.001 0.000 0.251 122 K C -0.685 175.947 176.600 0.052 0.000 0.987 122 K CA -0.395 55.919 56.287 0.044 0.000 0.844 122 K CB 0.428 32.952 32.500 0.040 0.000 1.237 122 K HN 0.409 nan 8.250 nan 0.000 0.447 123 N N 1.409 120.137 118.700 0.046 0.000 2.878 123 N HA -0.160 4.580 4.740 -0.001 0.000 0.247 123 N C -0.315 175.232 175.510 0.062 0.000 1.021 123 N CA 1.400 54.480 53.050 0.051 0.000 0.873 123 N CB -0.642 37.876 38.487 0.052 0.000 1.128 123 N HN 0.870 nan 8.380 nan 0.000 0.571 124 E N 1.509 121.746 120.200 0.061 0.000 2.436 124 E HA -0.032 4.317 4.350 -0.001 0.000 0.262 124 E C 0.342 176.984 176.600 0.069 0.000 1.063 124 E CA 0.327 56.768 56.400 0.069 0.000 0.944 124 E CB 0.671 30.404 29.700 0.056 0.000 0.950 124 E HN 0.021 nan 8.360 nan 0.000 0.444 125 D N 1.261 121.718 120.400 0.095 0.000 2.178 125 D HA 0.099 4.739 4.640 -0.001 0.000 0.202 125 D C 0.696 177.014 176.300 0.029 0.000 0.974 125 D CA 1.062 55.143 54.000 0.135 0.000 0.841 125 D CB 0.210 41.150 40.800 0.233 0.000 0.953 125 D HN 0.476 nan 8.370 nan 0.000 0.478 126 I N -1.059 119.469 120.570 -0.069 0.000 2.800 126 I HA 0.076 4.245 4.170 -0.001 0.000 0.294 126 I C -1.526 174.539 176.117 -0.086 0.000 1.538 126 I CA -0.275 60.916 61.300 -0.181 0.000 1.010 126 I CB 2.290 39.955 38.000 -0.557 0.000 1.381 126 I HN -0.341 nan 8.210 nan 0.000 0.462 127 T N 6.904 121.417 114.554 -0.068 0.000 2.797 127 T HA 0.650 4.999 4.350 -0.001 0.000 0.279 127 T C -0.491 174.178 174.700 -0.051 0.000 0.991 127 T CA -0.238 61.839 62.100 -0.037 0.000 0.979 127 T CB 0.994 69.850 68.868 -0.020 0.000 0.943 127 T HN 0.267 nan 8.240 nan 0.000 0.444 128 I N 2.430 122.970 120.570 -0.050 0.000 2.646 128 I HA 0.578 4.748 4.170 -0.001 0.000 0.299 128 I C -0.801 175.274 176.117 -0.070 0.000 1.036 128 I CA -1.147 60.113 61.300 -0.067 0.000 1.074 128 I CB 2.371 40.320 38.000 -0.085 0.000 1.258 128 I HN 0.241 nan 8.210 nan 0.000 0.430 129 V N 6.077 125.943 119.914 -0.081 0.000 2.398 129 V HA 0.273 4.392 4.120 -0.001 0.000 0.282 129 V C 0.112 176.142 176.094 -0.107 0.000 1.014 129 V CA -0.709 61.543 62.300 -0.080 0.000 0.838 129 V CB 1.451 33.234 31.823 -0.065 0.000 1.018 129 V HN 0.606 nan 8.190 nan 0.000 0.432 130 M N 3.423 122.944 119.600 -0.131 0.000 2.286 130 M HA 0.175 4.655 4.480 -0.001 0.000 0.365 130 M C 1.456 177.684 176.300 -0.120 0.000 1.443 130 M CA 1.607 56.810 55.300 -0.162 0.000 0.951 130 M CB -0.644 31.864 32.600 -0.154 0.000 1.961 130 M HN 1.034 nan 8.290 nan 0.000 0.468 131 G N 2.736 111.457 108.800 -0.132 0.000 2.232 131 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.226 131 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.226 131 G C 0.525 175.384 174.900 -0.069 0.000 0.996 131 G CA 0.145 45.193 45.100 -0.086 0.000 0.626 131 G HN 0.533 nan 8.290 nan 0.000 0.509 132 V N 0.898 120.765 119.914 -0.077 0.000 3.090 132 V HA 0.242 4.361 4.120 -0.001 0.000 0.237 132 V C 1.435 177.495 176.094 -0.057 0.000 1.209 132 V CA 1.752 64.016 62.300 -0.060 0.000 1.209 132 V CB 0.474 32.260 31.823 -0.063 0.000 0.971 132 V HN 0.720 nan 8.190 nan 0.000 0.477 133 N N 0.087 118.745 118.700 -0.071 0.000 2.193 133 N HA -0.045 4.695 4.740 -0.001 0.000 0.236 133 N C 1.369 176.848 175.510 -0.052 0.000 1.347 133 N CA 0.153 53.174 53.050 -0.050 0.000 0.812 133 N CB -0.140 38.325 38.487 -0.037 0.000 1.297 133 N HN 0.470 nan 8.380 nan 0.000 0.499 134 Q N 1.425 121.149 119.800 -0.127 0.000 2.443 134 Q HA -0.180 4.159 4.340 -0.001 0.000 0.213 134 Q C 0.485 176.490 176.000 0.010 0.000 0.982 134 Q CA 1.595 57.289 55.803 -0.182 0.000 0.894 134 Q CB -0.433 27.949 28.738 -0.594 0.000 0.947 134 Q HN 0.551 nan 8.270 nan 0.000 0.480 135 D N 0.682 121.099 120.400 0.027 0.000 2.269 135 D HA -0.139 4.500 4.640 -0.001 0.000 0.208 135 D C 1.003 177.397 176.300 0.156 0.000 0.963 135 D CA 0.519 54.596 54.000 0.129 0.000 0.864 135 D CB -0.050 40.790 40.800 0.068 0.000 0.936 135 D HN 0.110 nan 8.370 nan 0.000 0.505 136 K N 0.002 120.478 120.400 0.126 0.000 2.525 136 K HA -0.028 4.291 4.320 -0.001 0.000 0.192 136 K C 0.681 177.410 176.600 0.215 0.000 1.029 136 K CA -0.234 56.128 56.287 0.125 0.000 1.029 136 K CB -0.536 32.002 32.500 0.065 0.000 0.814 136 K HN 0.339 nan 8.250 nan 0.000 0.503 137 Y N 1.957 122.349 120.300 0.153 0.000 2.188 137 Y HA 0.062 4.612 4.550 -0.001 0.000 0.360 137 Y C -1.375 174.664 175.900 0.231 0.000 1.324 137 Y CA -0.917 57.322 58.100 0.232 0.000 1.726 137 Y CB 0.523 39.136 38.460 0.254 0.000 1.536 137 Y HN -0.136 nan 8.280 nan 0.000 0.628 138 P HA 0.256 nan 4.420 nan 0.000 0.326 138 P C 0.296 177.364 177.300 -0.387 0.000 1.190 138 P CA 0.438 63.234 63.100 -0.506 0.000 1.076 138 P CB 1.135 32.713 31.700 -0.204 0.000 1.454 139 K N 0.142 120.319 120.400 -0.372 0.000 2.099 139 K HA 0.240 4.559 4.320 -0.001 0.000 0.203 139 K C 1.730 178.140 176.600 -0.318 0.000 1.047 139 K CA 1.257 57.391 56.287 -0.256 0.000 0.963 139 K CB -0.266 32.131 32.500 -0.172 0.000 0.759 139 K HN -0.065 nan 8.250 nan 0.000 0.451 140 A N 1.081 123.609 122.820 -0.487 0.000 2.251 140 A HA 0.038 4.358 4.320 -0.001 0.000 0.209 140 A C -0.229 177.062 177.584 -0.488 0.000 1.187 140 A CA 0.191 51.943 52.037 -0.474 0.000 0.823 140 A CB -0.286 18.404 19.000 -0.515 0.000 0.846 140 A HN 0.292 nan 8.150 nan 0.000 0.486 141 H N -1.493 117.376 119.070 -0.335 0.000 2.727 141 H HA 0.494 5.050 4.556 -0.001 0.000 0.330 141 H C 0.081 175.228 175.328 -0.302 0.000 0.986 141 H CA -0.761 55.169 56.048 -0.196 0.000 1.251 141 H CB 1.084 30.821 29.762 -0.041 0.000 1.493 141 H HN 0.298 nan 8.280 nan 0.000 0.515 142 H N 1.638 120.833 119.070 0.208 0.000 2.735 142 H HA 0.159 4.714 4.556 -0.001 0.000 0.250 142 H C 0.043 175.447 175.328 0.126 0.000 0.948 142 H CA 0.352 56.489 56.048 0.150 0.000 1.137 142 H CB 1.205 31.023 29.762 0.093 0.000 1.440 142 H HN 0.253 nan 8.280 nan 0.000 0.444 143 V N 3.507 123.560 119.914 0.231 0.000 2.294 143 V HA 0.254 4.374 4.120 -0.001 0.000 0.272 143 V C -0.087 176.079 176.094 0.120 0.000 1.027 143 V CA -0.165 62.228 62.300 0.155 0.000 0.823 143 V CB 0.941 32.852 31.823 0.147 0.000 1.030 143 V HN 0.116 nan 8.190 nan 0.000 0.457 144 I N 3.529 124.151 120.570 0.086 0.000 2.441 144 I HA 0.463 4.632 4.170 -0.001 0.000 0.295 144 I C 0.256 176.390 176.117 0.029 0.000 0.994 144 I CA -0.136 61.192 61.300 0.046 0.000 1.144 144 I CB 2.147 40.160 38.000 0.022 0.000 1.314 144 I HN 0.529 nan 8.210 nan 0.000 0.445 145 S N 4.236 119.949 115.700 0.021 0.000 2.451 145 S HA 0.258 4.727 4.470 -0.001 0.000 0.301 145 S C 0.468 175.079 174.600 0.018 0.000 1.116 145 S CA -0.641 57.580 58.200 0.036 0.000 1.093 145 S CB 0.779 64.006 63.200 0.045 0.000 1.017 145 S HN 0.748 nan 8.310 nan 0.000 0.482 146 N N 3.137 121.859 118.700 0.038 0.000 2.383 146 N HA 0.233 4.972 4.740 -0.001 0.000 0.192 146 N C 0.579 176.151 175.510 0.103 0.000 1.141 146 N CA 0.517 53.568 53.050 0.000 0.000 0.851 146 N CB -0.144 38.268 38.487 -0.125 0.000 0.976 146 N HN 0.909 nan 8.380 nan 0.000 0.465 147 A N 0.251 123.150 122.820 0.130 0.000 6.356 147 A HA -0.207 4.112 4.320 -0.001 0.000 0.233 147 A C 0.178 177.886 177.584 0.207 0.000 2.292 147 A CA 0.409 52.522 52.037 0.127 0.000 0.696 147 A CB -1.823 17.219 19.000 0.070 0.000 0.916 147 A HN 0.529 nan 8.150 nan 0.000 0.356 148 S N -1.300 114.457 115.700 0.094 0.000 2.713 148 S HA 0.506 4.975 4.470 -0.001 0.000 0.283 148 S C 1.524 176.123 174.600 -0.003 0.000 1.161 148 S CA 0.305 58.490 58.200 -0.025 0.000 0.999 148 S CB 0.925 64.094 63.200 -0.051 0.000 1.039 148 S HN 2.392 nan 8.310 nan 0.000 0.548 149 C N 0.017 119.213 119.300 -0.173 0.000 2.425 149 C HA 0.022 4.481 4.460 -0.001 0.000 0.277 149 C C 2.518 177.472 174.990 -0.060 0.000 1.280 149 C CA 1.089 60.117 59.018 0.018 0.000 1.744 149 C CB -2.275 25.517 27.740 0.087 0.000 1.989 149 C HN 0.903 nan 8.230 nan 0.000 0.491 150 T N 1.489 116.021 114.554 -0.037 0.000 2.737 150 T HA -0.124 4.226 4.350 -0.001 0.000 0.265 150 T C 1.888 176.460 174.700 -0.214 0.000 1.038 150 T CA 2.391 64.391 62.100 -0.167 0.000 1.144 150 T CB -0.713 68.170 68.868 0.024 0.000 0.866 150 T HN 0.678 nan 8.240 nan 0.000 0.434 151 T N 2.053 116.541 114.554 -0.111 0.000 2.833 151 T HA -0.086 4.263 4.350 -0.001 0.000 0.269 151 T C 1.913 176.542 174.700 -0.119 0.000 1.054 151 T CA 1.193 63.229 62.100 -0.107 0.000 1.135 151 T CB -0.426 68.409 68.868 -0.054 0.000 0.869 151 T HN 0.388 nan 8.240 nan 0.000 0.466 152 N N -0.082 118.571 118.700 -0.078 0.000 2.331 152 N HA -0.037 4.703 4.740 -0.001 0.000 0.180 152 N C 1.991 177.426 175.510 -0.124 0.000 1.019 152 N CA 0.747 53.764 53.050 -0.055 0.000 0.881 152 N CB -0.243 38.281 38.487 0.061 0.000 0.972 152 N HN 0.422 nan 8.380 nan 0.000 0.435 153 C N -0.441 118.696 119.300 -0.272 0.000 2.486 153 C HA 0.188 4.648 4.460 -0.001 0.000 0.279 153 C C 2.385 177.269 174.990 -0.177 0.000 1.302 153 C CA 0.069 58.924 59.018 -0.272 0.000 1.720 153 C CB -1.060 26.215 27.740 -0.774 0.000 2.030 153 C HN 0.451 nan 8.230 nan 0.000 0.490 154 L N 2.327 123.358 121.223 -0.321 0.000 2.044 154 L HA 0.207 4.546 4.340 -0.001 0.000 0.205 154 L C 2.649 179.127 176.870 -0.652 0.000 1.075 154 L CA 2.556 57.041 54.840 -0.592 0.000 0.747 154 L CB -1.174 40.649 42.059 -0.393 0.000 0.903 154 L HN 0.353 nan 8.230 nan 0.000 0.435 155 A N 0.168 122.781 122.820 -0.345 0.000 1.883 155 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 155 A C 0.152 177.617 177.584 -0.199 0.000 1.186 155 A CA 1.993 53.879 52.037 -0.252 0.000 0.624 155 A CB -2.078 16.829 19.000 -0.155 0.000 0.822 155 A HN 0.450 nan 8.150 nan 0.000 0.444 156 P HA -0.173 nan 4.420 nan 0.000 0.215 156 P C 1.450 178.780 177.300 0.050 0.000 1.157 156 P CA 1.568 64.655 63.100 -0.021 0.000 0.868 156 P CB -0.230 31.491 31.700 0.035 0.000 0.788 157 F N -1.230 118.722 119.950 0.004 0.000 2.456 157 F HA 0.300 4.827 4.527 -0.001 0.000 0.298 157 F C 1.948 177.770 175.800 0.038 0.000 1.104 157 F CA 0.557 58.573 58.000 0.027 0.000 1.435 157 F CB -1.514 37.508 39.000 0.037 0.000 1.078 157 F HN -0.190 nan 8.300 nan 0.000 0.546 158 A N 1.180 123.843 122.820 -0.262 0.000 2.015 158 A HA -0.116 4.203 4.320 -0.001 0.000 0.219 158 A C 2.397 179.991 177.584 0.016 0.000 1.163 158 A CA 1.409 53.369 52.037 -0.128 0.000 0.646 158 A CB -0.746 18.088 19.000 -0.276 0.000 0.806 158 A HN 0.487 nan 8.150 nan 0.000 0.448 159 K N -0.018 120.378 120.400 -0.006 0.000 2.026 159 K HA -0.096 4.223 4.320 -0.001 0.000 0.208 159 K C 1.768 178.402 176.600 0.058 0.000 1.048 159 K CA 1.755 58.059 56.287 0.029 0.000 0.929 159 K CB -0.235 32.264 32.500 -0.002 0.000 0.713 159 K HN 0.247 nan 8.250 nan 0.000 0.439 160 V N 1.853 121.810 119.914 0.070 0.000 2.323 160 V HA -0.223 3.897 4.120 -0.001 0.000 0.244 160 V C 2.378 178.482 176.094 0.017 0.000 1.041 160 V CA 1.438 63.761 62.300 0.038 0.000 1.025 160 V CB -0.362 31.511 31.823 0.082 0.000 0.656 160 V HN 0.295 nan 8.190 nan 0.000 0.451 161 L N -0.474 120.843 121.223 0.157 0.000 2.046 161 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 161 L C 2.620 179.581 176.870 0.152 0.000 1.077 161 L CA 2.068 57.061 54.840 0.254 0.000 0.747 161 L CB -0.811 41.464 42.059 0.360 0.000 0.896 161 L HN 0.441 nan 8.230 nan 0.000 0.432 162 H N 0.331 119.427 119.070 0.042 0.000 2.326 162 H HA -0.144 4.411 4.556 -0.001 0.000 0.301 162 H C 2.168 177.465 175.328 -0.050 0.000 1.081 162 H CA 1.852 57.907 56.048 0.012 0.000 1.334 162 H CB 0.144 29.905 29.762 -0.001 0.000 1.385 162 H HN 0.271 nan 8.280 nan 0.000 0.504 163 E N -0.344 119.761 120.200 -0.158 0.000 2.077 163 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 163 E C 2.224 178.635 176.600 -0.316 0.000 0.989 163 E CA 1.117 57.380 56.400 -0.227 0.000 0.800 163 E CB 0.129 29.757 29.700 -0.120 0.000 0.746 163 E HN 0.573 nan 8.360 nan 0.000 0.452 164 Q N -0.661 118.868 119.800 -0.453 0.000 2.096 164 Q HA -0.061 4.278 4.340 -0.001 0.000 0.197 164 Q C 1.711 177.199 176.000 -0.853 0.000 0.964 164 Q CA 1.273 56.597 55.803 -0.798 0.000 0.838 164 Q CB 0.050 27.989 28.738 -1.333 0.000 0.906 164 Q HN 0.348 nan 8.270 nan 0.000 0.444 165 F N -1.132 118.789 119.950 -0.048 0.000 2.778 165 F HA 0.454 4.980 4.527 -0.001 0.000 0.314 165 F C 0.788 176.553 175.800 -0.060 0.000 1.073 165 F CA 0.128 58.105 58.000 -0.038 0.000 1.218 165 F CB 0.329 39.327 39.000 -0.002 0.000 1.037 165 F HN 0.037 nan 8.300 nan 0.000 0.594 166 G N 2.380 111.177 108.800 -0.005 0.000 3.439 166 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.684 166 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.684 166 G C -0.706 174.300 174.900 0.178 0.000 1.005 166 G CA -0.885 44.185 45.100 -0.050 0.000 0.837 166 G HN 0.205 nan 8.290 nan 0.000 0.470 167 I N 2.809 123.613 120.570 0.390 0.000 2.352 167 I HA 0.180 4.349 4.170 -0.001 0.000 0.290 167 I C 1.671 177.898 176.117 0.183 0.000 1.036 167 I CA -0.730 60.725 61.300 0.259 0.000 1.336 167 I CB 1.392 39.515 38.000 0.205 0.000 1.407 167 I HN 0.313 nan 8.210 nan 0.000 0.497 168 V N 6.406 126.387 119.914 0.112 0.000 2.426 168 V HA 0.067 4.186 4.120 -0.001 0.000 0.242 168 V C 0.640 176.762 176.094 0.047 0.000 1.036 168 V CA 1.105 63.450 62.300 0.075 0.000 1.044 168 V CB -0.412 31.445 31.823 0.057 0.000 0.688 168 V HN 0.910 nan 8.190 nan 0.000 0.462 169 R N -1.318 119.206 120.500 0.041 0.000 2.728 169 R HA 0.634 4.973 4.340 -0.001 0.000 0.274 169 R C -0.770 175.545 176.300 0.024 0.000 1.032 169 R CA -0.324 55.789 56.100 0.022 0.000 0.866 169 R CB 1.402 31.710 30.300 0.015 0.000 1.263 169 R HN 0.209 nan 8.270 nan 0.000 0.475 170 G N 1.154 109.962 108.800 0.013 0.000 2.579 170 G HA2 0.502 4.462 3.960 -0.001 0.000 0.292 170 G HA3 0.502 4.462 3.960 -0.001 0.000 0.292 170 G C -1.426 173.479 174.900 0.007 0.000 1.484 170 G CA -0.948 44.162 45.100 0.017 0.000 0.813 170 G HN 0.270 nan 8.290 nan 0.000 0.515 171 M N 0.838 120.445 119.600 0.011 0.000 2.598 171 M HA 0.708 5.188 4.480 -0.001 0.000 0.317 171 M C -0.079 176.229 176.300 0.014 0.000 1.179 171 M CA -0.761 54.543 55.300 0.007 0.000 0.936 171 M CB 1.695 34.298 32.600 0.005 0.000 1.713 171 M HN 0.829 nan 8.290 nan 0.000 0.460 172 M N 0.292 119.898 119.600 0.010 0.000 2.593 172 M HA 0.834 5.313 4.480 -0.001 0.000 0.290 172 M C -1.215 175.095 176.300 0.018 0.000 1.244 172 M CA -0.270 55.042 55.300 0.020 0.000 0.857 172 M CB 2.515 35.125 32.600 0.017 0.000 1.738 172 M HN 0.448 nan 8.290 nan 0.000 0.461 173 T N 0.640 115.209 114.554 0.025 0.000 2.971 173 T HA 0.520 4.869 4.350 -0.001 0.000 0.304 173 T C -1.266 173.460 174.700 0.043 0.000 1.038 173 T CA -0.619 61.495 62.100 0.025 0.000 1.007 173 T CB 1.795 70.670 68.868 0.010 0.000 1.055 173 T HN 0.825 nan 8.240 nan 0.000 0.451 174 T N 2.525 117.121 114.554 0.070 0.000 2.758 174 T HA 0.508 4.857 4.350 -0.001 0.000 0.285 174 T C -0.429 174.332 174.700 0.101 0.000 0.981 174 T CA -0.450 61.725 62.100 0.125 0.000 0.965 174 T CB 0.307 69.315 68.868 0.234 0.000 0.927 174 T HN 0.356 nan 8.240 nan 0.000 0.448 175 V N 7.710 127.652 119.914 0.046 0.000 2.320 175 V HA 0.315 4.434 4.120 -0.001 0.000 0.265 175 V C 0.318 176.423 176.094 0.019 0.000 1.048 175 V CA -0.736 61.578 62.300 0.022 0.000 0.865 175 V CB 0.054 31.858 31.823 -0.032 0.000 1.043 175 V HN 0.803 nan 8.190 nan 0.000 0.474 176 H N 3.321 122.372 119.070 -0.032 0.000 2.472 176 H HA 0.453 5.009 4.556 -0.001 0.000 0.338 176 H C 0.338 175.632 175.328 -0.057 0.000 1.133 176 H CA -0.308 55.708 56.048 -0.053 0.000 1.216 176 H CB 2.167 31.929 29.762 -0.000 0.000 1.497 176 H HN 0.680 nan 8.280 nan 0.000 0.500 177 S N 3.582 119.178 115.700 -0.174 0.000 2.589 177 S HA 0.061 4.530 4.470 -0.001 0.000 0.265 177 S C -0.086 174.582 174.600 0.113 0.000 1.342 177 S CA -0.628 57.486 58.200 -0.143 0.000 1.005 177 S CB 0.165 63.177 63.200 -0.313 0.000 0.909 177 S HN 0.515 nan 8.310 nan 0.000 0.555 178 Y N -0.317 120.041 120.300 0.096 0.000 2.379 178 Y HA 0.589 5.139 4.550 -0.001 0.000 0.337 178 Y C 0.626 176.583 175.900 0.096 0.000 1.238 178 Y CA -0.663 57.491 58.100 0.089 0.000 1.405 178 Y CB -0.381 38.103 38.460 0.041 0.000 1.310 178 Y HN 0.894 nan 8.280 nan 0.000 0.569 179 T N -1.889 112.858 114.554 0.322 0.000 2.888 179 T HA 0.304 4.653 4.350 -0.001 0.000 0.288 179 T C 0.414 175.215 174.700 0.168 0.000 1.063 179 T CA -1.002 61.232 62.100 0.224 0.000 1.010 179 T CB 1.302 70.254 68.868 0.141 0.000 1.214 179 T HN 0.607 nan 8.240 nan 0.000 0.533 180 N N 0.322 119.098 118.700 0.128 0.000 2.519 180 N HA -0.079 4.660 4.740 -0.001 0.000 0.186 180 N C 1.006 176.563 175.510 0.079 0.000 1.062 180 N CA 0.796 53.900 53.050 0.090 0.000 0.910 180 N CB -0.404 38.131 38.487 0.079 0.000 0.958 180 N HN 0.777 nan 8.380 nan 0.000 0.445 181 D N -0.163 120.291 120.400 0.090 0.000 2.363 181 D HA 0.010 4.650 4.640 -0.001 0.000 0.226 181 D C 0.338 176.742 176.300 0.174 0.000 1.020 181 D CA 0.373 54.447 54.000 0.123 0.000 0.892 181 D CB 0.402 41.272 40.800 0.115 0.000 0.900 181 D HN 0.301 nan 8.370 nan 0.000 0.531 182 Q N -0.495 119.356 119.800 0.086 0.000 2.364 182 Q HA 0.490 4.830 4.340 -0.001 0.000 0.204 182 Q C -0.198 175.820 176.000 0.030 0.000 1.002 182 Q CA -0.924 54.894 55.803 0.024 0.000 1.012 182 Q CB 1.105 29.828 28.738 -0.025 0.000 1.188 182 Q HN -0.086 nan 8.270 nan 0.000 0.522 183 R N 0.485 120.976 120.500 -0.015 0.000 2.664 183 R HA 0.363 4.702 4.340 -0.001 0.000 0.286 183 R C 0.950 177.207 176.300 -0.072 0.000 0.967 183 R CA -0.297 55.795 56.100 -0.014 0.000 0.933 183 R CB 0.873 31.182 30.300 0.015 0.000 1.146 183 R HN 0.651 nan 8.270 nan 0.000 0.468 184 I N 0.850 121.378 120.570 -0.069 0.000 2.233 184 I HA -0.078 4.091 4.170 -0.001 0.000 0.243 184 I C 0.779 176.854 176.117 -0.070 0.000 1.093 184 I CA 1.363 62.606 61.300 -0.096 0.000 1.380 184 I CB 0.013 37.970 38.000 -0.071 0.000 1.067 184 I HN 0.171 nan 8.210 nan 0.000 0.413 185 L N -0.097 121.101 121.223 -0.042 0.000 2.333 185 L HA 0.343 4.682 4.340 -0.001 0.000 0.263 185 L C -0.971 175.888 176.870 -0.019 0.000 1.014 185 L CA -1.161 53.661 54.840 -0.030 0.000 0.820 185 L CB 1.744 43.790 42.059 -0.022 0.000 1.352 185 L HN -0.058 nan 8.230 nan 0.000 0.421 186 D N 2.419 122.810 120.400 -0.015 0.000 2.662 186 D HA 0.281 4.921 4.640 -0.001 0.000 0.237 186 D C -0.178 176.123 176.300 0.002 0.000 1.154 186 D CA 0.707 54.703 54.000 -0.007 0.000 0.861 186 D CB 0.582 41.379 40.800 -0.006 0.000 1.146 186 D HN 0.608 nan 8.370 nan 0.000 0.518 187 A N 2.111 124.940 122.820 0.014 0.000 2.606 187 A HA 0.561 4.881 4.320 -0.001 0.000 0.293 187 A C 0.266 177.878 177.584 0.047 0.000 1.082 187 A CA -0.779 51.272 52.037 0.023 0.000 0.685 187 A CB 1.169 20.180 19.000 0.019 0.000 1.284 187 A HN 0.341 nan 8.150 nan 0.000 0.408 191 K N 1.173 121.601 120.400 0.047 0.000 2.209 191 K HA -0.080 4.239 4.320 -0.001 0.000 0.204 191 K C 0.232 176.933 176.600 0.169 0.000 1.048 191 K CA 1.357 57.692 56.287 0.080 0.000 0.940 191 K CB 0.381 32.886 32.500 0.008 0.000 0.729 191 K HN 0.210 nan 8.250 nan 0.000 0.451 192 D N 1.248 121.868 120.400 0.365 0.000 2.412 192 D HA 0.108 4.747 4.640 -0.001 0.000 0.224 192 D C 0.919 177.238 176.300 0.031 0.000 1.093 192 D CA -0.339 53.742 54.000 0.134 0.000 0.850 192 D CB 1.171 41.999 40.800 0.046 0.000 1.046 192 D HN 0.110 nan 8.370 nan 0.000 0.507 193 L N 3.437 124.672 121.223 0.021 0.000 2.261 193 L HA -0.166 4.173 4.340 -0.001 0.000 0.216 193 L C 2.438 179.285 176.870 -0.038 0.000 1.114 193 L CA 0.728 55.569 54.840 0.001 0.000 0.777 193 L CB -0.144 41.919 42.059 0.006 0.000 0.910 193 L HN 0.292 nan 8.230 nan 0.000 0.440 194 R N 0.305 120.767 120.500 -0.063 0.000 2.057 194 R HA -0.059 4.280 4.340 -0.001 0.000 0.229 194 R C 2.153 178.375 176.300 -0.131 0.000 1.136 194 R CA 0.990 57.044 56.100 -0.076 0.000 0.952 194 R CB -0.516 29.744 30.300 -0.066 0.000 0.848 194 R HN 0.369 nan 8.270 nan 0.000 0.430 195 R N 0.826 121.175 120.500 -0.252 0.000 2.328 195 R HA 0.053 4.393 4.340 -0.001 0.000 0.207 195 R C 1.983 178.067 176.300 -0.360 0.000 1.056 195 R CA 0.723 56.575 56.100 -0.413 0.000 1.016 195 R CB -0.184 29.634 30.300 -0.802 0.000 0.872 195 R HN 0.188 nan 8.270 nan 0.000 0.471 196 A N 1.283 123.989 122.820 -0.190 0.000 2.067 196 A HA -0.056 4.263 4.320 -0.001 0.000 0.219 196 A C 0.650 178.216 177.584 -0.030 0.000 1.158 196 A CA 0.691 52.715 52.037 -0.022 0.000 0.661 196 A CB 0.022 19.038 19.000 0.026 0.000 0.801 196 A HN 0.034 nan 8.150 nan 0.000 0.452 197 R N -0.076 120.390 120.500 -0.056 0.000 2.410 197 R HA 0.484 4.823 4.340 -0.001 0.000 0.288 197 R C 0.210 176.481 176.300 -0.048 0.000 1.051 197 R CA 0.121 56.196 56.100 -0.041 0.000 1.021 197 R CB -0.141 30.138 30.300 -0.036 0.000 1.032 197 R HN 0.207 nan 8.270 nan 0.000 0.481 198 A N 2.243 125.038 122.820 -0.041 0.000 2.540 198 A HA 0.089 4.409 4.320 -0.001 0.000 0.268 198 A C 1.535 179.080 177.584 -0.064 0.000 1.061 198 A CA 0.794 52.798 52.037 -0.054 0.000 0.821 198 A CB -0.302 18.674 19.000 -0.041 0.000 0.970 198 A HN 0.878 nan 8.150 nan 0.000 0.524 199 A N 3.479 126.233 122.820 -0.110 0.000 1.883 199 A HA 0.070 4.389 4.320 -0.001 0.000 0.217 199 A C 2.224 179.771 177.584 -0.061 0.000 1.186 199 A CA 2.142 54.105 52.037 -0.123 0.000 0.624 199 A CB -0.622 18.202 19.000 -0.293 0.000 0.822 199 A HN 1.853 nan 8.150 nan 0.000 0.444 200 A N -1.425 121.329 122.820 -0.110 0.000 2.238 200 A HA 0.162 4.481 4.320 -0.001 0.000 0.208 200 A C 1.587 179.192 177.584 0.035 0.000 1.177 200 A CA 0.812 52.862 52.037 0.022 0.000 0.804 200 A CB -0.114 18.887 19.000 0.001 0.000 0.823 200 A HN 0.412 nan 8.150 nan 0.000 0.482 201 E N -0.315 119.890 120.200 0.008 0.000 2.431 201 E HA 0.169 4.518 4.350 -0.001 0.000 0.200 201 E C -0.136 176.473 176.600 0.016 0.000 0.995 201 E CA 0.403 56.809 56.400 0.010 0.000 0.915 201 E CB 0.532 30.229 29.700 -0.004 0.000 0.930 201 E HN 0.435 nan 8.360 nan 0.000 0.496 202 S N -0.216 115.496 115.700 0.020 0.000 2.685 202 S HA 0.519 4.988 4.470 -0.001 0.000 0.282 202 S C -0.176 174.441 174.600 0.029 0.000 1.159 202 S CA -0.692 57.519 58.200 0.018 0.000 0.833 202 S CB 1.721 64.924 63.200 0.006 0.000 1.151 202 S HN -0.015 nan 8.310 nan 0.000 0.485 203 I N 1.864 122.447 120.570 0.022 0.000 2.301 203 I HA 0.321 4.490 4.170 -0.001 0.000 0.292 203 I C -1.008 175.118 176.117 0.015 0.000 1.046 203 I CA -0.021 61.293 61.300 0.023 0.000 1.282 203 I CB 0.248 38.258 38.000 0.017 0.000 1.409 203 I HN 0.387 nan 8.210 nan 0.000 0.484 204 I N 9.366 129.947 120.570 0.017 0.000 2.371 204 I HA 0.290 4.459 4.170 -0.001 0.000 0.282 204 I C -2.286 173.829 176.117 -0.003 0.000 1.031 204 I CA -1.972 59.329 61.300 0.001 0.000 1.180 204 I CB 1.124 39.118 38.000 -0.009 0.000 1.336 204 I HN 0.259 nan 8.210 nan 0.000 0.467 205 P HA 0.163 nan 4.420 nan 0.000 0.271 205 P C -0.290 176.999 177.300 -0.019 0.000 1.220 205 P CA 0.069 63.164 63.100 -0.008 0.000 0.768 205 P CB 1.106 32.802 31.700 -0.007 0.000 0.848 206 T N 0.734 115.276 114.554 -0.019 0.000 2.754 206 T HA 0.611 4.961 4.350 -0.001 0.000 0.296 206 T C -0.823 173.862 174.700 -0.024 0.000 1.205 206 T CA -0.459 61.623 62.100 -0.030 0.000 1.009 206 T CB 0.844 69.682 68.868 -0.049 0.000 1.368 206 T HN 0.392 nan 8.240 nan 0.000 0.509 207 T N -0.470 114.068 114.554 -0.026 0.000 2.934 207 T HA 0.711 5.060 4.350 -0.001 0.000 0.283 207 T C -0.175 174.507 174.700 -0.029 0.000 1.005 207 T CA -0.553 61.535 62.100 -0.021 0.000 1.041 207 T CB 1.445 70.304 68.868 -0.014 0.000 1.042 207 T HN 0.709 nan 8.240 nan 0.000 0.505 208 T N -0.802 113.737 114.554 -0.024 0.000 2.923 208 T HA 0.619 4.968 4.350 -0.001 0.000 0.311 208 T C 0.722 175.409 174.700 -0.023 0.000 1.183 208 T CA -0.125 61.958 62.100 -0.028 0.000 1.020 208 T CB 1.283 70.138 68.868 -0.023 0.000 1.165 208 T HN 0.942 nan 8.240 nan 0.000 0.482 209 G N 0.928 109.713 108.800 -0.025 0.000 3.192 209 G HA2 0.438 4.398 3.960 -0.001 0.000 0.239 209 G HA3 0.438 4.398 3.960 -0.001 0.000 0.239 209 G C 1.473 176.355 174.900 -0.028 0.000 1.084 209 G CA 0.642 45.728 45.100 -0.022 0.000 0.784 209 G HN 0.953 nan 8.290 nan 0.000 0.540 210 A N 1.278 124.079 122.820 -0.032 0.000 1.948 210 A HA 0.166 4.485 4.320 -0.001 0.000 0.220 210 A C 2.704 180.254 177.584 -0.057 0.000 1.177 210 A CA 2.315 54.326 52.037 -0.043 0.000 0.636 210 A CB -0.531 18.443 19.000 -0.043 0.000 0.815 210 A HN 0.696 nan 8.150 nan 0.000 0.449 211 A N -0.350 122.440 122.820 -0.049 0.000 1.855 211 A HA -0.114 4.205 4.320 -0.001 0.000 0.215 211 A C 2.069 179.619 177.584 -0.056 0.000 1.191 211 A CA 2.010 54.012 52.037 -0.057 0.000 0.613 211 A CB -0.402 18.573 19.000 -0.041 0.000 0.829 211 A HN 0.427 nan 8.150 nan 0.000 0.442 212 K N 0.100 120.475 120.400 -0.042 0.000 2.211 212 K HA 0.097 4.416 4.320 -0.001 0.000 0.203 212 K C 2.006 178.581 176.600 -0.042 0.000 1.050 212 K CA 1.097 57.361 56.287 -0.039 0.000 0.945 212 K CB -0.373 32.111 32.500 -0.027 0.000 0.732 212 K HN 0.438 nan 8.250 nan 0.000 0.451 213 A N 0.491 123.286 122.820 -0.042 0.000 2.015 213 A HA -0.113 4.207 4.320 -0.001 0.000 0.219 213 A C 2.225 179.777 177.584 -0.053 0.000 1.163 213 A CA 1.345 53.358 52.037 -0.040 0.000 0.646 213 A CB -0.718 18.262 19.000 -0.033 0.000 0.806 213 A HN 0.157 nan 8.150 nan 0.000 0.448 214 V N -0.004 119.866 119.914 -0.073 0.000 2.469 214 V HA -0.239 3.880 4.120 -0.001 0.000 0.251 214 V C 2.683 178.727 176.094 -0.083 0.000 1.064 214 V CA 2.288 64.532 62.300 -0.092 0.000 1.066 214 V CB -0.784 30.964 31.823 -0.125 0.000 0.667 214 V HN 0.609 nan 8.190 nan 0.000 0.461 215 A N -0.212 122.564 122.820 -0.074 0.000 2.024 215 A HA -0.141 4.179 4.320 -0.001 0.000 0.220 215 A C 2.085 179.638 177.584 -0.052 0.000 1.164 215 A CA 1.977 53.974 52.037 -0.067 0.000 0.643 215 A CB -0.571 18.395 19.000 -0.057 0.000 0.806 215 A HN 0.626 nan 8.150 nan 0.000 0.451 216 L N -0.328 120.869 121.223 -0.044 0.000 2.275 216 L HA -0.123 4.217 4.340 -0.001 0.000 0.215 216 L C 2.228 179.074 176.870 -0.039 0.000 1.119 216 L CA 1.397 56.217 54.840 -0.034 0.000 0.790 216 L CB -0.505 41.538 42.059 -0.027 0.000 0.919 216 L HN 0.488 nan 8.230 nan 0.000 0.443 217 V N -4.566 115.318 119.914 -0.049 0.000 3.523 217 V HA 0.199 4.319 4.120 -0.001 0.000 0.255 217 V C 0.927 176.989 176.094 -0.053 0.000 1.226 217 V CA -0.027 62.242 62.300 -0.051 0.000 1.092 217 V CB 0.360 32.149 31.823 -0.058 0.000 0.817 217 V HN 0.187 nan 8.190 nan 0.000 0.458 218 L N 1.356 122.540 121.223 -0.066 0.000 2.470 218 L HA 0.452 4.791 4.340 -0.001 0.000 0.253 218 L C -1.942 174.878 176.870 -0.083 0.000 1.163 218 L CA -1.423 53.371 54.840 -0.076 0.000 0.932 218 L CB 1.956 43.952 42.059 -0.106 0.000 1.213 218 L HN 0.033 nan 8.230 nan 0.000 0.485 219 P HA -0.217 nan 4.420 nan 0.000 0.217 219 P C 0.924 178.188 177.300 -0.061 0.000 1.151 219 P CA 1.322 64.394 63.100 -0.047 0.000 0.849 219 P CB 0.383 32.068 31.700 -0.025 0.000 0.787 220 E N -0.639 119.516 120.200 -0.075 0.000 2.160 220 E HA -0.124 4.226 4.350 -0.001 0.000 0.195 220 E C 1.629 178.126 176.600 -0.172 0.000 0.991 220 E CA 0.856 57.201 56.400 -0.093 0.000 0.810 220 E CB -0.951 28.707 29.700 -0.070 0.000 0.742 220 E HN 0.290 nan 8.360 nan 0.000 0.466 221 L N 0.731 121.823 121.223 -0.218 0.000 2.612 221 L HA 0.066 4.405 4.340 -0.001 0.000 0.230 221 L C 0.948 177.749 176.870 -0.114 0.000 1.140 221 L CA -0.154 54.562 54.840 -0.207 0.000 0.896 221 L CB -0.168 41.752 42.059 -0.232 0.000 1.065 221 L HN 0.016 nan 8.230 nan 0.000 0.447 222 K N 1.195 121.545 120.400 -0.084 0.000 2.453 222 K HA 0.047 4.366 4.320 -0.001 0.000 0.280 222 K C 1.122 177.696 176.600 -0.043 0.000 1.045 222 K CA 1.001 57.256 56.287 -0.054 0.000 1.059 222 K CB 0.304 32.780 32.500 -0.039 0.000 0.901 222 K HN 0.286 nan 8.250 nan 0.000 0.475 223 G N 4.039 112.817 108.800 -0.037 0.000 2.205 223 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.261 223 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.261 223 G C 0.628 175.512 174.900 -0.026 0.000 0.980 223 G CA 0.598 45.682 45.100 -0.026 0.000 0.632 223 G HN 0.727 nan 8.290 nan 0.000 0.533 224 K N -0.441 119.936 120.400 -0.037 0.000 2.374 224 K HA 0.496 4.815 4.320 -0.001 0.000 0.196 224 K C 0.589 177.171 176.600 -0.030 0.000 1.023 224 K CA 0.251 56.520 56.287 -0.031 0.000 1.103 224 K CB 0.419 32.894 32.500 -0.041 0.000 0.848 224 K HN 0.396 nan 8.250 nan 0.000 0.528 225 L N 0.257 121.457 121.223 -0.037 0.000 2.409 225 L HA 0.443 4.783 4.340 -0.001 0.000 0.262 225 L C -0.773 176.079 176.870 -0.030 0.000 0.992 225 L CA -1.102 53.717 54.840 -0.035 0.000 0.817 225 L CB 1.923 43.949 42.059 -0.056 0.000 1.350 225 L HN -0.076 nan 8.230 nan 0.000 0.411 226 N N -0.136 118.550 118.700 -0.022 0.000 2.927 226 N HA 0.834 5.573 4.740 -0.001 0.000 0.248 226 N C -1.193 174.309 175.510 -0.014 0.000 1.443 226 N CA 0.078 53.117 53.050 -0.018 0.000 0.870 226 N CB 2.906 41.385 38.487 -0.013 0.000 1.444 226 N HN 0.842 nan 8.380 nan 0.000 0.519 227 G N -0.362 108.431 108.800 -0.011 0.000 2.430 227 G HA2 0.556 4.515 3.960 -0.001 0.000 0.300 227 G HA3 0.556 4.515 3.960 -0.001 0.000 0.300 227 G C -1.519 173.379 174.900 -0.004 0.000 1.330 227 G CA -0.377 44.719 45.100 -0.005 0.000 0.813 227 G HN 0.694 nan 8.290 nan 0.000 0.487 228 M N -1.221 118.380 119.600 0.001 0.000 2.716 228 M HA 0.918 5.397 4.480 -0.001 0.000 0.278 228 M C -0.732 175.573 176.300 0.009 0.000 1.281 228 M CA -1.080 54.220 55.300 0.000 0.000 0.814 228 M CB 1.886 34.486 32.600 -0.001 0.000 1.719 228 M HN 1.565 nan 8.290 nan 0.000 0.457 229 A N 1.216 124.038 122.820 0.003 0.000 2.386 229 A HA 0.946 5.265 4.320 -0.001 0.000 0.308 229 A C -1.273 176.320 177.584 0.016 0.000 1.128 229 A CA -0.876 51.170 52.037 0.016 0.000 0.789 229 A CB 2.135 21.129 19.000 -0.011 0.000 1.325 229 A HN 0.955 nan 8.150 nan 0.000 0.437 230 M N 1.986 121.608 119.600 0.036 0.000 2.122 230 M HA 0.310 4.789 4.480 -0.001 0.000 0.269 230 M C -0.797 175.538 176.300 0.058 0.000 0.954 230 M CA -0.381 54.938 55.300 0.032 0.000 0.998 230 M CB 1.353 33.967 32.600 0.023 0.000 1.755 230 M HN 0.667 nan 8.290 nan 0.000 0.459 231 R N 2.442 122.975 120.500 0.055 0.000 2.340 231 R HA 0.607 4.947 4.340 -0.001 0.000 0.300 231 R C -0.486 175.866 176.300 0.087 0.000 1.069 231 R CA -0.241 55.914 56.100 0.093 0.000 0.984 231 R CB 0.924 31.270 30.300 0.078 0.000 1.003 231 R HN 0.579 nan 8.270 nan 0.000 0.459 232 V N 0.335 120.306 119.914 0.095 0.000 3.113 232 V HA 0.542 4.661 4.120 -0.001 0.000 0.316 232 V C -2.378 173.793 176.094 0.128 0.000 1.125 232 V CA -2.655 59.694 62.300 0.082 0.000 1.026 232 V CB 2.205 34.054 31.823 0.043 0.000 1.080 232 V HN 0.454 nan 8.190 nan 0.000 0.444 233 P HA 0.188 nan 4.420 nan 0.000 0.246 233 P C -0.235 177.116 177.300 0.085 0.000 1.675 233 P CA 0.504 63.731 63.100 0.211 0.000 0.908 233 P CB -0.894 30.896 31.700 0.150 0.000 1.890 234 T N -3.438 111.022 114.554 -0.156 0.000 2.887 234 T HA 0.426 4.776 4.350 -0.001 0.000 0.288 234 T C -2.220 171.970 174.700 -0.851 0.000 1.021 234 T CA -2.458 59.456 62.100 -0.309 0.000 1.000 234 T CB 2.378 71.136 68.868 -0.183 0.000 1.034 234 T HN -0.164 nan 8.240 nan 0.000 0.467 235 P HA 0.120 nan 4.420 nan 0.000 0.236 235 P C -0.058 176.988 177.300 -0.423 0.000 1.177 235 P CA 0.507 63.152 63.100 -0.758 0.000 0.773 235 P CB 0.092 31.642 31.700 -0.250 0.000 0.878 236 N N -1.613 116.892 118.700 -0.324 0.000 3.265 236 N HA 0.301 5.041 4.740 -0.001 0.000 0.235 236 N C -1.975 173.416 175.510 -0.199 0.000 1.343 236 N CA -0.248 52.674 53.050 -0.214 0.000 0.904 236 N CB 0.951 39.347 38.487 -0.151 0.000 1.492 236 N HN -0.267 nan 8.380 nan 0.000 0.504 237 V N -0.009 119.782 119.914 -0.205 0.000 3.288 237 V HA -0.029 4.090 4.120 -0.001 0.000 0.473 237 V C -0.749 175.144 176.094 -0.336 0.000 0.682 237 V CA 0.193 62.377 62.300 -0.194 0.000 2.015 237 V CB -1.371 30.422 31.823 -0.049 0.000 2.472 237 V HN 0.810 nan 8.190 nan 0.000 0.499 238 S N 1.990 117.332 115.700 -0.597 0.000 2.661 238 S HA 0.922 5.391 4.470 -0.001 0.000 0.285 238 S C -0.672 173.562 174.600 -0.609 0.000 1.138 238 S CA -0.220 57.540 58.200 -0.734 0.000 0.855 238 S CB 2.551 65.016 63.200 -1.225 0.000 1.136 238 S HN 1.814 nan 8.310 nan 0.000 0.484 239 V N 1.594 121.315 119.914 -0.323 0.000 2.686 239 V HA 0.680 4.799 4.120 -0.001 0.000 0.306 239 V C -1.380 174.724 176.094 0.016 0.000 1.065 239 V CA -0.439 61.724 62.300 -0.228 0.000 0.894 239 V CB 1.753 33.160 31.823 -0.692 0.000 1.004 239 V HN 0.674 nan 8.190 nan 0.000 0.424 240 V N 5.215 125.205 119.914 0.127 0.000 2.481 240 V HA 0.511 4.630 4.120 -0.001 0.000 0.286 240 V C -0.487 175.620 176.094 0.021 0.000 1.042 240 V CA -0.274 62.108 62.300 0.138 0.000 0.928 240 V CB 1.764 33.718 31.823 0.218 0.000 0.986 240 V HN 0.978 nan 8.190 nan 0.000 0.462 241 D N 4.300 124.715 120.400 0.025 0.000 2.446 241 D HA 0.354 4.993 4.640 -0.001 0.000 0.251 241 D C -1.003 175.325 176.300 0.046 0.000 1.137 241 D CA -0.359 53.633 54.000 -0.012 0.000 0.890 241 D CB 1.292 42.063 40.800 -0.048 0.000 1.071 241 D HN 0.343 nan 8.370 nan 0.000 0.528 242 L N 4.218 125.501 121.223 0.100 0.000 2.282 242 L HA 0.586 4.925 4.340 -0.001 0.000 0.288 242 L C -1.335 175.582 176.870 0.078 0.000 1.033 242 L CA -0.541 54.376 54.840 0.128 0.000 0.807 242 L CB 1.629 43.858 42.059 0.283 0.000 1.209 242 L HN 0.169 nan 8.230 nan 0.000 0.423 243 V N 5.213 125.158 119.914 0.052 0.000 2.448 243 V HA 0.931 5.051 4.120 -0.001 0.000 0.295 243 V C -0.075 176.043 176.094 0.041 0.000 1.025 243 V CA -0.067 62.253 62.300 0.032 0.000 0.859 243 V CB 1.095 32.927 31.823 0.015 0.000 0.988 243 V HN 1.012 nan 8.190 nan 0.000 0.431 244 A N 3.966 126.812 122.820 0.043 0.000 2.574 244 A HA 0.779 5.098 4.320 -0.001 0.000 0.297 244 A C -0.931 176.677 177.584 0.040 0.000 1.062 244 A CA -0.721 51.345 52.037 0.049 0.000 0.686 244 A CB 1.582 20.628 19.000 0.077 0.000 1.285 244 A HN 0.617 nan 8.150 nan 0.000 0.403 245 E N 1.403 121.627 120.200 0.040 0.000 2.152 245 E HA 0.382 4.731 4.350 -0.001 0.000 0.285 245 E C -0.841 175.793 176.600 0.055 0.000 1.043 245 E CA -0.388 56.033 56.400 0.035 0.000 0.839 245 E CB 1.307 31.025 29.700 0.030 0.000 1.069 245 E HN 0.412 nan 8.360 nan 0.000 0.399 246 L N 2.341 123.593 121.223 0.048 0.000 2.431 246 L HA 0.151 4.490 4.340 -0.001 0.000 0.260 246 L C 1.637 178.548 176.870 0.068 0.000 1.098 246 L CA 0.250 55.138 54.840 0.079 0.000 0.800 246 L CB 0.542 42.633 42.059 0.054 0.000 1.210 246 L HN 0.537 nan 8.230 nan 0.000 0.465 247 E N 0.172 120.426 120.200 0.091 0.000 2.102 247 E HA 0.006 4.356 4.350 -0.001 0.000 0.190 247 E C -0.231 176.404 176.600 0.059 0.000 0.971 247 E CA 0.641 57.080 56.400 0.066 0.000 0.821 247 E CB 0.278 30.013 29.700 0.059 0.000 0.777 247 E HN 0.415 nan 8.360 nan 0.000 0.460 248 K N 1.634 122.089 120.400 0.091 0.000 2.156 248 K HA 0.223 4.542 4.320 -0.001 0.000 0.271 248 K C -0.466 176.149 176.600 0.023 0.000 0.995 248 K CA -0.259 56.075 56.287 0.079 0.000 0.890 248 K CB 1.620 34.211 32.500 0.153 0.000 1.073 248 K HN -0.041 nan 8.250 nan 0.000 0.454 249 E N 1.906 122.106 120.200 -0.000 0.000 2.415 249 E HA 0.056 4.405 4.350 -0.001 0.000 0.263 249 E C -0.182 176.365 176.600 -0.088 0.000 0.995 249 E CA -0.180 56.196 56.400 -0.040 0.000 0.915 249 E CB 0.773 30.458 29.700 -0.024 0.000 0.951 249 E HN 0.356 nan 8.360 nan 0.000 0.449 250 V N -0.006 119.814 119.914 -0.157 0.000 3.155 250 V HA 0.757 4.877 4.120 -0.001 0.000 0.313 250 V C -0.190 175.806 176.094 -0.163 0.000 1.162 250 V CA -0.819 61.335 62.300 -0.243 0.000 1.048 250 V CB 1.922 33.431 31.823 -0.523 0.000 1.092 250 V HN 0.760 nan 8.190 nan 0.000 0.447 251 T N -2.525 111.935 114.554 -0.156 0.000 2.906 251 T HA 0.570 4.920 4.350 -0.001 0.000 0.295 251 T C 0.685 175.328 174.700 -0.095 0.000 1.061 251 T CA -0.028 62.016 62.100 -0.094 0.000 1.000 251 T CB 1.527 70.363 68.868 -0.053 0.000 1.103 251 T HN 0.706 nan 8.240 nan 0.000 0.486 252 V N 1.530 121.407 119.914 -0.060 0.000 2.317 252 V HA -0.191 3.928 4.120 -0.001 0.000 0.251 252 V C 2.659 178.745 176.094 -0.013 0.000 1.065 252 V CA 2.352 64.630 62.300 -0.037 0.000 1.049 252 V CB -1.016 30.796 31.823 -0.018 0.000 0.651 252 V HN 0.930 nan 8.190 nan 0.000 0.450 253 E N 0.106 120.302 120.200 -0.008 0.000 2.049 253 E HA -0.233 4.116 4.350 -0.001 0.000 0.198 253 E C 2.168 178.777 176.600 0.015 0.000 1.007 253 E CA 1.814 58.220 56.400 0.011 0.000 0.809 253 E CB -0.330 29.373 29.700 0.005 0.000 0.749 253 E HN 0.709 nan 8.360 nan 0.000 0.450 254 E N -0.085 120.111 120.200 -0.005 0.000 2.017 254 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 254 E C 2.204 178.849 176.600 0.076 0.000 0.997 254 E CA 1.380 57.797 56.400 0.029 0.000 0.804 254 E CB -0.205 29.486 29.700 -0.014 0.000 0.757 254 E HN 0.020 nan 8.360 nan 0.000 0.448 255 V N 1.872 121.762 119.914 -0.039 0.000 2.250 255 V HA -0.372 3.747 4.120 -0.001 0.000 0.250 255 V C 1.857 178.026 176.094 0.125 0.000 1.060 255 V CA 2.323 64.637 62.300 0.025 0.000 1.030 255 V CB -0.737 31.028 31.823 -0.096 0.000 0.643 255 V HN 0.322 nan 8.190 nan 0.000 0.445 256 N N -0.473 118.285 118.700 0.096 0.000 2.364 256 N HA -0.102 4.637 4.740 -0.001 0.000 0.183 256 N C 1.754 177.276 175.510 0.020 0.000 1.022 256 N CA 0.960 54.110 53.050 0.166 0.000 0.883 256 N CB -0.186 38.439 38.487 0.231 0.000 0.965 256 N HN 0.538 nan 8.380 nan 0.000 0.438 257 A N 0.794 123.617 122.820 0.006 0.000 1.930 257 A HA 0.170 4.489 4.320 -0.001 0.000 0.215 257 A C 2.263 179.815 177.584 -0.053 0.000 1.176 257 A CA 1.134 53.131 52.037 -0.067 0.000 0.632 257 A CB -0.460 18.532 19.000 -0.013 0.000 0.819 257 A HN 0.302 nan 8.150 nan 0.000 0.445 258 A N -0.015 122.839 122.820 0.056 0.000 1.930 258 A HA -0.006 4.314 4.320 -0.001 0.000 0.217 258 A C 2.131 179.728 177.584 0.022 0.000 1.175 258 A CA 1.440 53.513 52.037 0.060 0.000 0.627 258 A CB -0.548 18.557 19.000 0.175 0.000 0.815 258 A HN 0.458 nan 8.150 nan 0.000 0.443 259 L N -0.761 120.490 121.223 0.047 0.000 2.072 259 L HA -0.143 4.196 4.340 -0.001 0.000 0.205 259 L C 2.598 179.441 176.870 -0.045 0.000 1.079 259 L CA 1.773 56.651 54.840 0.062 0.000 0.752 259 L CB -0.434 41.720 42.059 0.158 0.000 0.906 259 L HN 0.434 nan 8.230 nan 0.000 0.436 260 K N 0.620 120.830 120.400 -0.316 0.000 2.032 260 K HA -0.213 4.106 4.320 -0.001 0.000 0.209 260 K C 2.156 178.618 176.600 -0.230 0.000 1.048 260 K CA 1.493 57.435 56.287 -0.576 0.000 0.927 260 K CB -0.116 31.786 32.500 -0.997 0.000 0.712 260 K HN 0.260 nan 8.250 nan 0.000 0.441 261 A N 1.006 123.732 122.820 -0.158 0.000 1.902 261 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 261 A C 2.332 179.887 177.584 -0.048 0.000 1.181 261 A CA 1.965 53.951 52.037 -0.085 0.000 0.623 261 A CB -0.842 18.119 19.000 -0.064 0.000 0.818 261 A HN 0.505 nan 8.150 nan 0.000 0.443 262 A N -0.324 122.477 122.820 -0.030 0.000 1.930 262 A HA 0.212 4.532 4.320 -0.001 0.000 0.217 262 A C 2.435 180.026 177.584 0.013 0.000 1.175 262 A CA 1.871 53.906 52.037 -0.003 0.000 0.627 262 A CB -0.867 18.142 19.000 0.017 0.000 0.815 262 A HN 1.061 nan 8.150 nan 0.000 0.443 263 A N -0.376 122.457 122.820 0.021 0.000 2.015 263 A HA -0.095 4.225 4.320 -0.001 0.000 0.219 263 A C 1.810 179.413 177.584 0.032 0.000 1.163 263 A CA 1.542 53.609 52.037 0.050 0.000 0.646 263 A CB -0.315 18.745 19.000 0.101 0.000 0.806 263 A HN 0.630 nan 8.150 nan 0.000 0.448 264 E N -1.168 119.034 120.200 0.004 0.000 2.452 264 E HA 0.165 4.514 4.350 -0.001 0.000 0.197 264 E C 1.516 178.115 176.600 -0.001 0.000 1.022 264 E CA 0.272 56.672 56.400 0.001 0.000 0.890 264 E CB 0.276 29.966 29.700 -0.016 0.000 0.918 264 E HN 0.563 nan 8.360 nan 0.000 0.496 265 G N 0.667 109.464 108.800 -0.004 0.000 2.887 265 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.210 265 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.210 265 G C 0.938 175.837 174.900 -0.002 0.000 1.964 265 G CA -0.042 45.055 45.100 -0.005 0.000 0.738 265 G HN 0.090 nan 8.290 nan 0.000 0.790 266 E N -0.107 120.090 120.200 -0.005 0.000 2.035 266 E HA -0.122 4.227 4.350 -0.001 0.000 0.204 266 E C 2.092 178.691 176.600 -0.002 0.000 1.025 266 E CA 1.131 57.528 56.400 -0.005 0.000 0.835 266 E CB -0.313 29.382 29.700 -0.009 0.000 0.764 266 E HN 0.289 nan 8.360 nan 0.000 0.457 267 L N 1.193 122.420 121.223 0.006 0.000 2.660 267 L HA 0.082 4.422 4.340 -0.001 0.000 0.238 267 L C 0.912 177.794 176.870 0.021 0.000 1.161 267 L CA -0.147 54.700 54.840 0.013 0.000 0.937 267 L CB -0.225 41.851 42.059 0.028 0.000 1.122 267 L HN 0.039 nan 8.230 nan 0.000 0.435 268 K N 0.800 121.210 120.400 0.017 0.000 2.511 268 K HA 0.098 4.418 4.320 -0.001 0.000 0.280 268 K C 1.238 177.851 176.600 0.021 0.000 1.008 268 K CA 1.050 57.350 56.287 0.023 0.000 1.050 268 K CB 0.296 32.806 32.500 0.017 0.000 0.889 268 K HN 0.267 nan 8.250 nan 0.000 0.484 269 G N 3.531 112.349 108.800 0.029 0.000 2.284 269 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.230 269 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.230 269 G C 0.560 175.476 174.900 0.027 0.000 1.021 269 G CA 0.285 45.400 45.100 0.024 0.000 0.619 269 G HN 0.561 nan 8.290 nan 0.000 0.510 270 I N -0.108 120.480 120.570 0.029 0.000 3.039 270 I HA 0.493 4.662 4.170 -0.001 0.000 0.270 270 I C 0.728 176.881 176.117 0.060 0.000 1.150 270 I CA 0.300 61.619 61.300 0.032 0.000 1.448 270 I CB 0.271 38.276 38.000 0.010 0.000 1.197 270 I HN 0.268 nan 8.210 nan 0.000 0.450 271 L N 0.711 121.977 121.223 0.071 0.000 2.313 271 L HA 0.823 5.163 4.340 -0.001 0.000 0.283 271 L C -0.344 176.592 176.870 0.111 0.000 1.013 271 L CA -0.467 54.435 54.840 0.104 0.000 0.816 271 L CB 1.033 43.160 42.059 0.113 0.000 1.236 271 L HN 0.082 nan 8.230 nan 0.000 0.419 272 A N 4.149 127.050 122.820 0.134 0.000 2.350 272 A HA 0.718 5.038 4.320 -0.001 0.000 0.318 272 A C -1.943 175.769 177.584 0.213 0.000 1.132 272 A CA -0.467 51.663 52.037 0.155 0.000 0.811 272 A CB 1.089 20.176 19.000 0.145 0.000 1.313 272 A HN 0.729 nan 8.150 nan 0.000 0.454 273 Y N 0.430 120.773 120.300 0.071 0.000 2.373 273 Y HA 0.602 5.152 4.550 -0.001 0.000 0.336 273 Y C -0.260 175.688 175.900 0.080 0.000 0.979 273 Y CA -0.273 57.866 58.100 0.064 0.000 1.080 273 Y CB 1.980 40.466 38.460 0.044 0.000 1.190 273 Y HN 0.688 nan 8.280 nan 0.000 0.446 274 S N 4.092 119.581 115.700 -0.351 0.000 2.532 274 S HA 0.402 4.872 4.470 -0.001 0.000 0.299 274 S C -0.473 173.913 174.600 -0.356 0.000 1.105 274 S CA -0.559 57.513 58.200 -0.213 0.000 1.018 274 S CB 1.191 64.410 63.200 0.031 0.000 1.021 274 S HN 0.887 nan 8.310 nan 0.000 0.483 275 E N 1.809 121.901 120.200 -0.180 0.000 2.624 275 E HA 0.188 4.537 4.350 -0.001 0.000 0.210 275 E C -0.446 176.132 176.600 -0.036 0.000 0.997 275 E CA -0.145 56.190 56.400 -0.108 0.000 0.999 275 E CB 0.565 30.258 29.700 -0.012 0.000 1.040 275 E HN 0.541 nan 8.360 nan 0.000 0.469 276 E N 1.832 122.016 120.200 -0.026 0.000 2.242 276 E HA 0.186 4.535 4.350 -0.001 0.000 0.275 276 E C -2.252 174.354 176.600 0.010 0.000 1.002 276 E CA -2.130 54.261 56.400 -0.015 0.000 0.841 276 E CB 1.346 31.023 29.700 -0.037 0.000 1.109 276 E HN -0.035 nan 8.360 nan 0.000 0.394 277 P HA 0.267 nan 4.420 nan 0.000 0.219 277 P C -0.319 176.988 177.300 0.012 0.000 1.847 277 P CA -0.037 63.082 63.100 0.033 0.000 1.059 277 P CB 0.053 31.764 31.700 0.019 0.000 1.900 278 L N 1.827 123.055 121.223 0.007 0.000 2.448 278 L HA 0.637 4.976 4.340 -0.001 0.000 0.258 278 L C 1.082 177.891 176.870 -0.102 0.000 1.104 278 L CA -1.119 53.653 54.840 -0.113 0.000 0.800 278 L CB 1.186 43.077 42.059 -0.281 0.000 1.241 278 L HN 0.059 nan 8.230 nan 0.000 0.472 279 V N -3.267 116.492 119.914 -0.259 0.000 3.155 279 V HA 0.393 4.512 4.120 -0.001 0.000 0.313 279 V C 0.900 176.688 176.094 -0.510 0.000 1.162 279 V CA 0.004 62.164 62.300 -0.233 0.000 1.048 279 V CB 1.364 33.151 31.823 -0.059 0.000 1.092 279 V HN 0.896 nan 8.190 nan 0.000 0.447 280 S N 0.404 115.917 115.700 -0.311 0.000 2.372 280 S HA -0.241 4.229 4.470 -0.001 0.000 0.227 280 S C 1.847 176.341 174.600 -0.176 0.000 1.044 280 S CA 1.887 59.968 58.200 -0.198 0.000 1.050 280 S CB -0.741 62.525 63.200 0.110 0.000 0.901 280 S HN 0.808 nan 8.310 nan 0.000 0.447 281 R N 1.692 122.100 120.500 -0.155 0.000 2.139 281 R HA -0.036 4.304 4.340 -0.001 0.000 0.243 281 R C 1.659 177.832 176.300 -0.212 0.000 1.145 281 R CA 1.451 57.461 56.100 -0.149 0.000 0.976 281 R CB -1.286 28.941 30.300 -0.122 0.000 0.866 281 R HN 0.611 nan 8.270 nan 0.000 0.449 282 D N -0.793 119.407 120.400 -0.334 0.000 2.310 282 D HA -0.131 4.508 4.640 -0.001 0.000 0.212 282 D C 1.132 177.049 176.300 -0.640 0.000 0.965 282 D CA 0.917 54.624 54.000 -0.488 0.000 0.879 282 D CB -0.047 40.372 40.800 -0.634 0.000 0.921 282 D HN 0.304 nan 8.370 nan 0.000 0.510 283 Y N 0.153 120.260 120.300 -0.323 0.000 2.482 283 Y HA 0.099 4.648 4.550 -0.001 0.000 0.270 283 Y C 0.668 176.499 175.900 -0.116 0.000 1.152 283 Y CA -0.509 57.451 58.100 -0.235 0.000 1.292 283 Y CB -0.191 38.097 38.460 -0.287 0.000 1.070 283 Y HN -0.220 nan 8.280 nan 0.000 0.528 284 N N 0.857 119.540 118.700 -0.028 0.000 2.429 284 N HA 0.257 4.996 4.740 -0.001 0.000 0.271 284 N C 0.895 176.428 175.510 0.038 0.000 1.272 284 N CA 1.496 54.549 53.050 0.006 0.000 0.921 284 N CB 0.071 38.527 38.487 -0.053 0.000 1.128 284 N HN 0.499 nan 8.380 nan 0.000 0.481 285 G N 1.484 110.346 108.800 0.103 0.000 2.184 285 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.206 285 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.206 285 G C -0.043 174.858 174.900 0.002 0.000 0.995 285 G CA 0.082 45.227 45.100 0.074 0.000 0.651 285 G HN 0.854 nan 8.290 nan 0.000 0.511 286 S N 0.325 116.042 115.700 0.028 0.000 2.548 286 S HA 0.526 4.996 4.470 -0.001 0.000 0.277 286 S C 1.396 175.966 174.600 -0.050 0.000 1.315 286 S CA 0.875 59.084 58.200 0.014 0.000 1.050 286 S CB 1.612 64.889 63.200 0.128 0.000 0.918 286 S HN 1.227 nan 8.310 nan 0.000 0.497 287 T N -0.728 113.735 114.554 -0.153 0.000 3.065 287 T HA 0.119 4.468 4.350 -0.001 0.000 0.252 287 T C 0.874 175.509 174.700 -0.107 0.000 1.099 287 T CA 0.284 62.194 62.100 -0.316 0.000 1.063 287 T CB -0.887 67.615 68.868 -0.609 0.000 0.948 287 T HN 0.866 nan 8.240 nan 0.000 0.506 288 V N 0.468 120.377 119.914 -0.008 0.000 3.185 288 V HA 0.435 4.555 4.120 -0.001 0.000 0.305 288 V C 1.181 177.327 176.094 0.087 0.000 1.090 288 V CA -0.162 62.165 62.300 0.045 0.000 1.107 288 V CB 0.885 32.752 31.823 0.075 0.000 1.061 288 V HN 0.264 nan 8.190 nan 0.000 0.480 289 S N 0.755 116.506 115.700 0.086 0.000 2.478 289 S HA 0.170 4.639 4.470 -0.001 0.000 0.222 289 S C 0.823 175.492 174.600 0.116 0.000 1.008 289 S CA 0.767 59.026 58.200 0.099 0.000 0.928 289 S CB 0.070 63.300 63.200 0.052 0.000 0.781 289 S HN 1.033 nan 8.310 nan 0.000 0.518 290 S N 0.743 116.520 115.700 0.128 0.000 2.592 290 S HA 0.496 4.965 4.470 -0.001 0.000 0.275 290 S C -1.459 173.227 174.600 0.143 0.000 1.169 290 S CA -0.496 57.797 58.200 0.156 0.000 0.958 290 S CB 1.549 64.861 63.200 0.187 0.000 1.095 290 S HN 0.080 nan 8.310 nan 0.000 0.471 291 T N 5.461 120.086 114.554 0.119 0.000 2.864 291 T HA 0.407 4.756 4.350 -0.001 0.000 0.299 291 T C -0.207 174.515 174.700 0.036 0.000 1.011 291 T CA -0.520 61.638 62.100 0.097 0.000 0.975 291 T CB 0.400 69.333 68.868 0.108 0.000 0.962 291 T HN 0.553 nan 8.240 nan 0.000 0.448 292 I N 3.362 123.933 120.570 0.002 0.000 2.587 292 I HA 0.047 4.216 4.170 -0.001 0.000 0.284 292 I C 0.973 177.013 176.117 -0.129 0.000 1.134 292 I CA 0.027 61.260 61.300 -0.111 0.000 1.410 292 I CB 0.140 38.115 38.000 -0.042 0.000 1.392 292 I HN 0.710 nan 8.210 nan 0.000 0.545 293 D N 6.736 127.064 120.400 -0.121 0.000 2.453 293 D HA 0.212 4.851 4.640 -0.001 0.000 0.223 293 D C 1.030 177.247 176.300 -0.138 0.000 1.183 293 D CA -0.121 53.860 54.000 -0.032 0.000 0.933 293 D CB 1.106 41.917 40.800 0.018 0.000 1.038 293 D HN 0.675 nan 8.370 nan 0.000 0.513 294 A N 4.331 126.993 122.820 -0.264 0.000 1.940 294 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 294 A C 2.236 179.763 177.584 -0.094 0.000 1.176 294 A CA 0.853 52.743 52.037 -0.245 0.000 0.631 294 A CB -0.338 18.351 19.000 -0.520 0.000 0.814 294 A HN 0.712 nan 8.150 nan 0.000 0.446 295 L N -0.422 120.758 121.223 -0.071 0.000 2.353 295 L HA -0.098 4.241 4.340 -0.001 0.000 0.220 295 L C 2.048 178.904 176.870 -0.024 0.000 1.133 295 L CA 1.078 55.902 54.840 -0.026 0.000 0.798 295 L CB -0.151 41.906 42.059 -0.003 0.000 0.922 295 L HN 0.293 nan 8.230 nan 0.000 0.445 296 S N -1.823 113.851 115.700 -0.043 0.000 2.535 296 S HA 0.043 4.512 4.470 -0.001 0.000 0.214 296 S C 0.819 175.382 174.600 -0.062 0.000 0.980 296 S CA -0.108 58.059 58.200 -0.054 0.000 0.907 296 S CB 0.196 63.346 63.200 -0.083 0.000 0.790 296 S HN 0.297 nan 8.310 nan 0.000 0.510 297 T N 4.643 119.162 114.554 -0.058 0.000 2.853 297 T HA 0.347 4.697 4.350 -0.001 0.000 0.298 297 T C -0.055 174.622 174.700 -0.038 0.000 0.978 297 T CA 0.382 62.451 62.100 -0.052 0.000 1.152 297 T CB 0.021 68.871 68.868 -0.029 0.000 0.914 297 T HN 0.435 nan 8.240 nan 0.000 0.539 298 M N 1.410 120.985 119.600 -0.042 0.000 2.575 298 M HA 0.848 5.327 4.480 -0.001 0.000 0.284 298 M C -1.908 174.368 176.300 -0.041 0.000 1.253 298 M CA -1.104 54.175 55.300 -0.036 0.000 0.861 298 M CB 2.044 34.626 32.600 -0.031 0.000 1.733 298 M HN 0.233 nan 8.290 nan 0.000 0.462 299 V N 1.962 121.852 119.914 -0.040 0.000 2.925 299 V HA 0.668 4.787 4.120 -0.001 0.000 0.311 299 V C -0.815 175.258 176.094 -0.035 0.000 1.104 299 V CA -0.615 61.658 62.300 -0.046 0.000 0.954 299 V CB 2.310 34.094 31.823 -0.064 0.000 1.022 299 V HN 0.864 nan 8.190 nan 0.000 0.427 300 I N 1.643 122.194 120.570 -0.031 0.000 2.533 300 I HA 0.453 4.623 4.170 -0.001 0.000 0.290 300 I C -0.314 175.788 176.117 -0.024 0.000 1.056 300 I CA -0.456 60.830 61.300 -0.023 0.000 1.057 300 I CB 1.945 39.935 38.000 -0.018 0.000 1.240 300 I HN 0.672 nan 8.210 nan 0.000 0.423 301 D N 5.037 125.424 120.400 -0.021 0.000 2.701 301 D HA -0.196 4.443 4.640 -0.001 0.000 0.235 301 D C 1.329 177.614 176.300 -0.025 0.000 1.155 301 D CA 1.530 55.519 54.000 -0.019 0.000 0.649 301 D CB -0.714 40.078 40.800 -0.013 0.000 1.050 301 D HN 1.152 nan 8.370 nan 0.000 0.425 302 G N -0.192 108.586 108.800 -0.036 0.000 2.230 302 G HA2 -0.424 3.535 3.960 -0.001 0.000 0.270 302 G HA3 -0.424 3.535 3.960 -0.001 0.000 0.270 302 G C 1.150 176.016 174.900 -0.057 0.000 0.987 302 G CA 1.319 46.389 45.100 -0.050 0.000 0.664 302 G HN 0.515 nan 8.290 nan 0.000 0.539 303 K N -1.446 118.930 120.400 -0.041 0.000 2.502 303 K HA 0.320 4.640 4.320 -0.001 0.000 0.211 303 K C 0.795 177.381 176.600 -0.024 0.000 1.259 303 K CA -0.087 56.181 56.287 -0.032 0.000 0.983 303 K CB 0.701 33.194 32.500 -0.012 0.000 1.054 303 K HN 0.469 nan 8.250 nan 0.000 0.572 304 M N 2.182 121.768 119.600 -0.024 0.000 2.149 304 M HA 0.273 4.753 4.480 -0.001 0.000 0.342 304 M C -1.304 174.981 176.300 -0.025 0.000 1.068 304 M CA -0.487 54.805 55.300 -0.014 0.000 0.991 304 M CB 1.672 34.267 32.600 -0.009 0.000 1.596 304 M HN -0.192 nan 8.290 nan 0.000 0.439 305 V N 4.933 124.837 119.914 -0.017 0.000 2.919 305 V HA 0.688 4.808 4.120 -0.001 0.000 0.316 305 V C -1.449 174.640 176.094 -0.008 0.000 1.077 305 V CA -0.630 61.656 62.300 -0.025 0.000 0.977 305 V CB 2.411 34.212 31.823 -0.035 0.000 1.039 305 V HN 0.948 nan 8.190 nan 0.000 0.441 306 K N 3.436 123.822 120.400 -0.022 0.000 2.426 306 K HA 0.766 5.086 4.320 -0.001 0.000 0.254 306 K C -2.137 174.431 176.600 -0.054 0.000 0.936 306 K CA -0.513 55.759 56.287 -0.025 0.000 0.801 306 K CB 2.042 34.521 32.500 -0.034 0.000 1.139 306 K HN 0.537 nan 8.250 nan 0.000 0.424 307 V N 4.227 124.100 119.914 -0.067 0.000 2.588 307 V HA 0.452 4.572 4.120 -0.001 0.000 0.304 307 V C -0.899 175.050 176.094 -0.242 0.000 1.042 307 V CA -0.914 61.275 62.300 -0.186 0.000 0.877 307 V CB 1.893 33.558 31.823 -0.263 0.000 0.996 307 V HN 0.561 nan 8.190 nan 0.000 0.425 308 V N 3.277 123.009 119.914 -0.303 0.000 2.495 308 V HA 0.680 4.799 4.120 -0.001 0.000 0.298 308 V C -0.116 175.722 176.094 -0.427 0.000 1.031 308 V CA -0.168 61.935 62.300 -0.329 0.000 0.871 308 V CB 2.059 33.691 31.823 -0.318 0.000 0.988 308 V HN 0.876 nan 8.190 nan 0.000 0.432 309 S N 3.773 119.246 115.700 -0.379 0.000 2.538 309 S HA 0.699 5.169 4.470 -0.001 0.000 0.288 309 S C -1.486 172.988 174.600 -0.209 0.000 1.108 309 S CA -0.549 57.488 58.200 -0.271 0.000 0.971 309 S CB 0.935 64.077 63.200 -0.097 0.000 1.041 309 S HN 0.542 nan 8.310 nan 0.000 0.483 310 W N 3.597 124.797 121.300 -0.167 0.000 2.448 310 W HA 0.645 5.305 4.660 -0.001 0.000 0.339 310 W C -0.715 175.807 176.519 0.005 0.000 1.124 310 W CA -0.439 56.744 57.345 -0.269 0.000 1.262 310 W CB 0.914 29.776 29.460 -0.998 0.000 1.251 310 W HN 0.660 nan 8.180 nan 0.000 0.597 311 Y N -0.360 120.001 120.300 0.102 0.000 2.376 311 Y HA 0.241 4.791 4.550 -0.001 0.000 0.321 311 Y C -1.141 174.812 175.900 0.089 0.000 1.189 311 Y CA -2.017 56.135 58.100 0.086 0.000 1.069 311 Y CB 0.431 38.938 38.460 0.079 0.000 1.292 311 Y HN 0.339 nan 8.280 nan 0.000 0.430 312 D N 4.164 124.662 120.400 0.164 0.000 2.344 312 D HA 0.030 4.669 4.640 -0.001 0.000 0.253 312 D C 0.754 177.144 176.300 0.150 0.000 1.255 312 D CA 0.191 54.247 54.000 0.092 0.000 0.894 312 D CB 0.679 41.561 40.800 0.136 0.000 1.067 312 D HN 0.826 nan 8.370 nan 0.000 0.492 313 N N 3.866 122.593 118.700 0.044 0.000 2.205 313 N HA -0.208 4.532 4.740 -0.001 0.000 0.186 313 N C 0.852 176.483 175.510 0.201 0.000 1.015 313 N CA 1.125 54.278 53.050 0.172 0.000 0.862 313 N CB 0.009 38.526 38.487 0.050 0.000 0.986 313 N HN 0.577 nan 8.380 nan 0.000 0.429 314 E N 0.347 120.654 120.200 0.179 0.000 2.030 314 E HA -0.005 4.344 4.350 -0.001 0.000 0.189 314 E C 1.880 178.596 176.600 0.192 0.000 0.974 314 E CA 1.303 57.823 56.400 0.201 0.000 0.807 314 E CB -0.162 29.688 29.700 0.250 0.000 0.771 314 E HN 0.315 nan 8.360 nan 0.000 0.451 315 T N 0.734 115.378 114.554 0.150 0.000 2.674 315 T HA -0.134 4.215 4.350 -0.001 0.000 0.265 315 T C 1.966 176.782 174.700 0.192 0.000 1.039 315 T CA 1.324 63.495 62.100 0.119 0.000 1.150 315 T CB -0.739 68.148 68.868 0.032 0.000 0.864 315 T HN 0.349 nan 8.240 nan 0.000 0.427 316 G N -0.016 108.886 108.800 0.169 0.000 2.446 316 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.217 316 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.217 316 G C 1.410 176.439 174.900 0.215 0.000 1.168 316 G CA 0.877 46.075 45.100 0.163 0.000 0.771 316 G HN 0.520 nan 8.290 nan 0.000 0.551 317 Y N 1.943 122.322 120.300 0.132 0.000 2.145 317 Y HA -0.143 4.407 4.550 -0.001 0.000 0.286 317 Y C 3.179 179.133 175.900 0.091 0.000 1.145 317 Y CA 1.891 60.053 58.100 0.103 0.000 1.148 317 Y CB -0.283 38.244 38.460 0.111 0.000 0.981 317 Y HN 0.227 nan 8.280 nan 0.000 0.507 318 S N -0.671 115.152 115.700 0.205 0.000 2.400 318 S HA -0.233 4.236 4.470 -0.001 0.000 0.232 318 S C 1.729 176.311 174.600 -0.029 0.000 1.025 318 S CA 1.466 59.708 58.200 0.069 0.000 0.993 318 S CB -0.537 62.717 63.200 0.091 0.000 0.808 318 S HN 0.633 nan 8.310 nan 0.000 0.478 319 H N 0.303 119.344 119.070 -0.047 0.000 2.462 319 H HA 0.127 4.683 4.556 -0.001 0.000 0.292 319 H C 2.045 177.314 175.328 -0.098 0.000 1.049 319 H CA 0.673 56.686 56.048 -0.059 0.000 1.334 319 H CB 0.192 29.937 29.762 -0.028 0.000 1.404 319 H HN 0.170 nan 8.280 nan 0.000 0.544 320 R N 0.555 121.028 120.500 -0.046 0.000 2.119 320 R HA -0.032 4.307 4.340 -0.001 0.000 0.222 320 R C 2.353 178.523 176.300 -0.217 0.000 1.088 320 R CA 0.325 56.342 56.100 -0.140 0.000 0.984 320 R CB -0.640 29.547 30.300 -0.188 0.000 0.884 320 R HN 0.159 nan 8.270 nan 0.000 0.447 321 V N 0.648 120.389 119.914 -0.287 0.000 2.307 321 V HA -0.173 3.946 4.120 -0.001 0.000 0.245 321 V C 2.513 178.508 176.094 -0.165 0.000 1.045 321 V CA 1.441 63.590 62.300 -0.252 0.000 1.024 321 V CB -0.443 31.245 31.823 -0.225 0.000 0.651 321 V HN -0.007 nan 8.190 nan 0.000 0.449 322 V N 0.182 120.003 119.914 -0.155 0.000 2.407 322 V HA -0.237 3.883 4.120 -0.001 0.000 0.248 322 V C 2.258 178.289 176.094 -0.104 0.000 1.055 322 V CA 2.059 64.275 62.300 -0.140 0.000 1.049 322 V CB -0.669 31.041 31.823 -0.188 0.000 0.662 322 V HN 0.562 nan 8.190 nan 0.000 0.455 323 D N -0.237 120.108 120.400 -0.091 0.000 2.117 323 D HA -0.126 4.514 4.640 -0.001 0.000 0.198 323 D C 1.957 178.228 176.300 -0.047 0.000 0.982 323 D CA 0.992 54.958 54.000 -0.057 0.000 0.828 323 D CB -0.209 40.557 40.800 -0.057 0.000 0.967 323 D HN 0.321 nan 8.370 nan 0.000 0.464 324 L N 1.058 122.227 121.223 -0.090 0.000 2.046 324 L HA -0.053 4.286 4.340 -0.001 0.000 0.208 324 L C 2.155 178.985 176.870 -0.067 0.000 1.077 324 L CA 1.644 56.433 54.840 -0.085 0.000 0.747 324 L CB -0.874 41.101 42.059 -0.139 0.000 0.896 324 L HN -0.036 nan 8.230 nan 0.000 0.432 325 A N -0.601 122.164 122.820 -0.091 0.000 1.908 325 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 325 A C 2.408 179.950 177.584 -0.071 0.000 1.181 325 A CA 1.920 53.900 52.037 -0.095 0.000 0.627 325 A CB -1.121 17.818 19.000 -0.102 0.000 0.818 325 A HN 0.551 nan 8.150 nan 0.000 0.445 326 A N -2.088 120.706 122.820 -0.043 0.000 2.014 326 A HA 0.003 4.323 4.320 -0.001 0.000 0.218 326 A C 2.080 179.664 177.584 0.000 0.000 1.163 326 A CA 1.467 53.488 52.037 -0.026 0.000 0.652 326 A CB -0.627 18.362 19.000 -0.017 0.000 0.808 326 A HN 0.698 nan 8.150 nan 0.000 0.449 327 Y N 0.263 120.500 120.300 -0.105 0.000 2.220 327 Y HA -0.065 4.484 4.550 -0.001 0.000 0.291 327 Y C 1.908 177.736 175.900 -0.119 0.000 1.129 327 Y CA 1.341 59.381 58.100 -0.100 0.000 1.161 327 Y CB -0.198 38.188 38.460 -0.124 0.000 0.997 327 Y HN 0.250 nan 8.280 nan 0.000 0.522 328 I N -0.073 120.367 120.570 -0.217 0.000 2.142 328 I HA -0.334 3.835 4.170 -0.001 0.000 0.240 328 I C 2.662 178.688 176.117 -0.151 0.000 1.078 328 I CA 1.327 62.440 61.300 -0.311 0.000 1.343 328 I CB -0.760 37.067 38.000 -0.288 0.000 1.046 328 I HN 0.305 nan 8.210 nan 0.000 0.405 329 A N 0.630 123.384 122.820 -0.110 0.000 1.917 329 A HA -0.285 4.034 4.320 -0.001 0.000 0.219 329 A C 2.474 180.010 177.584 -0.081 0.000 1.182 329 A CA 2.474 54.468 52.037 -0.070 0.000 0.633 329 A CB -0.992 17.972 19.000 -0.059 0.000 0.819 329 A HN 0.558 nan 8.150 nan 0.000 0.448 330 S N -0.814 114.812 115.700 -0.123 0.000 2.419 330 S HA -0.140 4.329 4.470 -0.001 0.000 0.233 330 S C 1.718 176.235 174.600 -0.138 0.000 1.016 330 S CA 1.659 59.785 58.200 -0.124 0.000 0.974 330 S CB -0.243 62.876 63.200 -0.136 0.000 0.786 330 S HN 0.363 nan 8.310 nan 0.000 0.492 331 K N 1.538 121.833 120.400 -0.175 0.000 2.439 331 K HA 0.335 4.654 4.320 -0.001 0.000 0.197 331 K C 0.792 177.371 176.600 -0.034 0.000 1.041 331 K CA 0.610 56.836 56.287 -0.103 0.000 0.970 331 K CB -0.300 32.197 32.500 -0.005 0.000 0.773 331 K HN 0.672 nan 8.250 nan 0.000 0.479 332 G N 0.283 109.068 108.800 -0.026 0.000 3.438 332 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.684 332 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.684 332 G C -1.305 173.603 174.900 0.014 0.000 1.192 332 G CA -0.875 44.219 45.100 -0.010 0.000 1.013 332 G HN -0.011 nan 8.290 nan 0.000 0.530 333 L N 0.000 121.230 121.223 0.011 0.000 2.949 333 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 333 L CA 0.000 54.855 54.840 0.026 0.000 0.813 333 L CB 0.000 42.066 42.059 0.012 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502