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 1nqa_1_P DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASA DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDLPX HKDLRRARAA DATA SEQUENCE AESIIPTTTG AAKAVALVLP ELKGKLNGMA MRVPTPNVSV VDLVAELEKE DATA SEQUENCE VTVEEVNAAL KAAAEGELKG ILAYSEEPLV SRDYNGSTVS STIDALSTMV DATA SEQUENCE IDGKMVKVVS WYDNETGYSH RVVDLAAYIA SKGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.568 177.584 -0.027 0.000 1.274 0 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 0 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 1 V N 2.576 122.469 119.914 -0.035 0.000 2.555 1 V HA 0.488 4.608 4.120 0.000 0.000 0.286 1 V C -0.203 175.867 176.094 -0.040 0.000 1.044 1 V CA -0.104 62.174 62.300 -0.037 0.000 1.026 1 V CB 0.799 32.594 31.823 -0.046 0.000 0.981 1 V HN 0.409 nan 8.190 nan 0.000 0.480 2 K N 4.942 125.323 120.400 -0.031 0.000 2.349 2 K HA 0.442 4.762 4.320 0.000 0.000 0.288 2 K C -0.740 175.824 176.600 -0.060 0.000 1.058 2 K CA 0.215 56.485 56.287 -0.027 0.000 0.953 2 K CB 1.098 33.597 32.500 -0.002 0.000 0.997 2 K HN 0.561 nan 8.250 nan 0.000 0.477 3 V N 2.071 121.945 119.914 -0.067 0.000 2.628 3 V HA 0.722 4.842 4.120 0.000 0.000 0.306 3 V C 0.304 176.324 176.094 -0.124 0.000 1.045 3 V CA -0.959 61.271 62.300 -0.117 0.000 0.905 3 V CB 2.141 33.904 31.823 -0.099 0.000 0.997 3 V HN 0.816 nan 8.190 nan 0.000 0.436 4 G N 3.366 111.990 108.800 -0.293 0.000 2.566 4 G HA2 0.762 4.723 3.960 0.000 0.000 0.311 4 G HA3 0.762 4.723 3.960 0.000 0.000 0.311 4 G C -1.216 173.508 174.900 -0.294 0.000 1.322 4 G CA -0.544 44.340 45.100 -0.359 0.000 0.969 4 G HN 0.583 nan 8.290 nan 0.000 0.490 5 I N 1.570 122.140 120.570 -0.000 0.000 2.378 5 I HA 0.236 4.406 4.170 0.000 0.000 0.291 5 I C -0.610 175.643 176.117 0.227 0.000 0.992 5 I CA -0.879 60.482 61.300 0.102 0.000 1.154 5 I CB 2.159 40.312 38.000 0.256 0.000 1.315 5 I HN 0.329 nan 8.210 nan 0.000 0.448 6 N N 4.652 123.481 118.700 0.216 0.000 2.501 6 N HA 0.577 5.317 4.740 0.000 0.000 0.245 6 N C -0.280 175.411 175.510 0.301 0.000 0.974 6 N CA 0.082 53.340 53.050 0.347 0.000 0.941 6 N CB 1.189 39.947 38.487 0.452 0.000 1.122 6 N HN 0.850 nan 8.380 nan 0.000 0.507 7 G N 2.964 111.941 108.800 0.295 0.000 2.780 7 G HA2 -0.197 3.763 3.960 0.000 0.000 0.364 7 G HA3 -0.197 3.763 3.960 0.000 0.000 0.364 7 G C -0.680 174.404 174.900 0.306 0.000 1.045 7 G CA -0.811 44.441 45.100 0.254 0.000 1.202 7 G HN 0.482 nan 8.290 nan 0.000 0.534 8 F N 3.272 123.282 119.950 0.099 0.000 2.733 8 F HA 0.494 5.021 4.527 0.000 0.000 0.344 8 F C 1.259 177.098 175.800 0.066 0.000 1.179 8 F CA -0.049 57.997 58.000 0.076 0.000 1.316 8 F CB -0.157 38.872 39.000 0.048 0.000 1.577 8 F HN 0.557 nan 8.300 nan 0.000 0.591 9 G N 1.080 109.923 108.800 0.071 0.000 2.829 9 G HA2 0.119 4.079 3.960 0.000 0.000 0.173 9 G HA3 0.119 4.079 3.960 0.000 0.000 0.173 9 G C 1.202 176.075 174.900 -0.046 0.000 1.476 9 G CA -0.302 44.807 45.100 0.015 0.000 1.072 9 G HN 0.115 nan 8.290 nan 0.000 0.577 10 R N -0.641 119.865 120.500 0.009 0.000 2.073 10 R HA -0.014 4.326 4.340 0.000 0.000 0.234 10 R C 2.426 178.743 176.300 0.027 0.000 1.134 10 R CA 0.802 56.917 56.100 0.024 0.000 0.952 10 R CB -0.945 29.393 30.300 0.064 0.000 0.850 10 R HN 0.382 nan 8.270 nan 0.000 0.433 11 I N -0.185 120.419 120.570 0.056 0.000 2.233 11 I HA -0.057 4.113 4.170 0.000 0.000 0.243 11 I C 2.402 178.562 176.117 0.072 0.000 1.093 11 I CA 1.349 62.708 61.300 0.098 0.000 1.380 11 I CB -1.821 36.267 38.000 0.146 0.000 1.067 11 I HN 0.188 nan 8.210 nan 0.000 0.413 12 G N 1.241 110.079 108.800 0.065 0.000 2.476 12 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 12 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 12 G C 1.888 176.749 174.900 -0.066 0.000 1.164 12 G CA 0.521 45.684 45.100 0.105 0.000 0.768 12 G HN 0.317 nan 8.290 nan 0.000 0.560 13 R N 0.040 120.287 120.500 -0.422 0.000 2.092 13 R HA 0.007 4.347 4.340 0.000 0.000 0.231 13 R C 2.291 178.495 176.300 -0.160 0.000 1.119 13 R CA 1.017 56.727 56.100 -0.651 0.000 0.970 13 R CB -0.335 29.536 30.300 -0.715 0.000 0.864 13 R HN 0.295 nan 8.270 nan 0.000 0.440 14 N N 0.464 119.114 118.700 -0.084 0.000 2.396 14 N HA -0.081 4.659 4.740 0.000 0.000 0.180 14 N C 1.786 177.283 175.510 -0.023 0.000 1.028 14 N CA 0.709 53.731 53.050 -0.046 0.000 0.893 14 N CB 0.154 38.608 38.487 -0.054 0.000 0.967 14 N HN 0.021 nan 8.380 nan 0.000 0.440 15 V N 0.876 120.801 119.914 0.019 0.000 2.358 15 V HA -0.184 3.936 4.120 0.000 0.000 0.246 15 V C 1.968 178.073 176.094 0.019 0.000 1.047 15 V CA 1.138 63.439 62.300 0.002 0.000 1.035 15 V CB -0.575 31.281 31.823 0.055 0.000 0.658 15 V HN 0.155 nan 8.190 nan 0.000 0.452 16 F N 1.233 121.182 119.950 -0.002 0.000 2.134 16 F HA -0.179 4.348 4.527 0.000 0.000 0.299 16 F C 2.560 178.354 175.800 -0.011 0.000 1.097 16 F CA 1.723 59.759 58.000 0.060 0.000 1.264 16 F CB -0.240 38.897 39.000 0.227 0.000 1.001 16 F HN -0.019 nan 8.300 nan 0.000 0.479 17 R N 0.048 120.644 120.500 0.159 0.000 2.081 17 R HA -0.144 4.196 4.340 0.000 0.000 0.235 17 R C 2.434 178.666 176.300 -0.114 0.000 1.131 17 R CA 1.255 57.385 56.100 0.051 0.000 0.960 17 R CB -0.891 29.428 30.300 0.032 0.000 0.856 17 R HN 0.403 nan 8.270 nan 0.000 0.436 18 A N 1.221 123.913 122.820 -0.213 0.000 1.898 18 A HA -0.055 4.265 4.320 0.000 0.000 0.216 18 A C 2.371 179.766 177.584 -0.316 0.000 1.181 18 A CA 1.488 53.273 52.037 -0.421 0.000 0.620 18 A CB -0.530 18.027 19.000 -0.738 0.000 0.819 18 A HN 0.380 nan 8.150 nan 0.000 0.442 19 A N -0.106 122.540 122.820 -0.291 0.000 1.978 19 A HA -0.067 4.253 4.320 0.000 0.000 0.220 19 A C 2.056 179.470 177.584 -0.283 0.000 1.170 19 A CA 1.429 53.296 52.037 -0.283 0.000 0.636 19 A CB -0.636 18.172 19.000 -0.321 0.000 0.810 19 A HN 0.488 nan 8.150 nan 0.000 0.448 20 L N -1.149 119.878 121.223 -0.326 0.000 2.261 20 L HA -0.169 4.171 4.340 0.000 0.000 0.216 20 L C 1.881 178.672 176.870 -0.130 0.000 1.114 20 L CA 1.394 56.092 54.840 -0.236 0.000 0.777 20 L CB -0.292 41.661 42.059 -0.177 0.000 0.910 20 L HN 0.380 nan 8.230 nan 0.000 0.440 21 K N -0.829 119.502 120.400 -0.116 0.000 2.374 21 K HA 0.076 4.396 4.320 0.000 0.000 0.196 21 K C 0.357 176.923 176.600 -0.056 0.000 1.023 21 K CA -0.122 56.129 56.287 -0.059 0.000 1.103 21 K CB 0.185 32.677 32.500 -0.013 0.000 0.848 21 K HN 0.051 nan 8.250 nan 0.000 0.528 22 N N 1.172 119.820 118.700 -0.088 0.000 2.524 22 N HA 0.168 4.908 4.740 0.000 0.000 0.261 22 N C -2.452 173.015 175.510 -0.071 0.000 0.998 22 N CA -2.043 50.965 53.050 -0.071 0.000 0.915 22 N CB 1.779 40.216 38.487 -0.084 0.000 1.187 22 N HN -0.226 nan 8.380 nan 0.000 0.507 23 P HA -0.028 nan 4.420 nan 0.000 0.219 23 P C 0.285 177.557 177.300 -0.046 0.000 1.146 23 P CA 0.954 64.027 63.100 -0.045 0.000 0.808 23 P CB 0.452 32.133 31.700 -0.031 0.000 0.779 24 D N -1.057 119.315 120.400 -0.046 0.000 2.363 24 D HA 0.049 4.689 4.640 0.000 0.000 0.220 24 D C 0.744 177.011 176.300 -0.055 0.000 0.994 24 D CA 0.461 54.435 54.000 -0.044 0.000 0.890 24 D CB 0.345 41.122 40.800 -0.039 0.000 0.906 24 D HN 0.264 nan 8.370 nan 0.000 0.530 25 I N 0.562 121.089 120.570 -0.071 0.000 2.436 25 I HA 0.189 4.359 4.170 0.000 0.000 0.289 25 I C -1.144 174.916 176.117 -0.095 0.000 1.010 25 I CA -0.711 60.538 61.300 -0.084 0.000 1.098 25 I CB 2.125 40.064 38.000 -0.101 0.000 1.266 25 I HN -0.324 nan 8.210 nan 0.000 0.434 26 E N 7.383 127.537 120.200 -0.077 0.000 2.186 26 E HA 0.337 4.687 4.350 0.000 0.000 0.255 26 E C -1.695 174.875 176.600 -0.049 0.000 0.881 26 E CA -0.675 55.684 56.400 -0.067 0.000 0.752 26 E CB 1.804 31.481 29.700 -0.037 0.000 1.176 26 E HN 0.493 nan 8.360 nan 0.000 0.421 27 V N 5.933 125.811 119.914 -0.060 0.000 2.405 27 V HA 0.029 4.149 4.120 0.000 0.000 0.264 27 V C 1.166 177.314 176.094 0.090 0.000 1.048 27 V CA -0.012 62.302 62.300 0.023 0.000 0.966 27 V CB 0.822 32.692 31.823 0.078 0.000 1.015 27 V HN 0.704 nan 8.190 nan 0.000 0.477 28 V N 2.086 122.049 119.914 0.081 0.000 3.660 28 V HA 0.770 4.891 4.120 0.000 0.000 0.276 28 V C 0.589 176.751 176.094 0.115 0.000 1.317 28 V CA 0.655 63.010 62.300 0.093 0.000 1.097 28 V CB 0.050 31.918 31.823 0.076 0.000 0.863 28 V HN 0.873 nan 8.190 nan 0.000 0.438 29 A N 0.284 123.190 122.820 0.144 0.000 2.594 29 A HA 0.808 5.128 4.320 0.000 0.000 0.296 29 A C -0.945 176.733 177.584 0.157 0.000 1.061 29 A CA 0.050 52.184 52.037 0.161 0.000 0.689 29 A CB 1.865 21.034 19.000 0.281 0.000 1.280 29 A HN 1.450 nan 8.150 nan 0.000 0.406 30 V N -0.639 119.294 119.914 0.031 0.000 3.007 30 V HA 0.949 5.069 4.120 0.000 0.000 0.311 30 V C -0.872 175.229 176.094 0.012 0.000 1.120 30 V CA -0.868 61.401 62.300 -0.051 0.000 0.980 30 V CB 1.945 33.406 31.823 -0.604 0.000 1.033 30 V HN 1.181 nan 8.190 nan 0.000 0.429 31 N N 1.496 120.265 118.700 0.114 0.000 2.225 31 N HA 0.684 5.424 4.740 0.000 0.000 0.298 31 N C -1.157 174.437 175.510 0.140 0.000 1.076 31 N CA -0.295 52.820 53.050 0.109 0.000 0.792 31 N CB 2.531 41.115 38.487 0.162 0.000 1.498 31 N HN 1.098 nan 8.380 nan 0.000 0.474 32 D N 1.506 121.969 120.400 0.105 0.000 3.557 32 D HA 0.320 4.960 4.640 0.000 0.000 0.331 32 D C -0.940 175.416 176.300 0.094 0.000 1.442 32 D CA -0.230 53.847 54.000 0.129 0.000 0.971 32 D CB 0.574 41.464 40.800 0.150 0.000 1.423 32 D HN 0.441 nan 8.370 nan 0.000 0.604 33 L N 1.090 122.365 121.223 0.086 0.000 3.209 33 L HA 0.320 4.660 4.340 0.000 0.000 0.279 33 L C 0.329 177.230 176.870 0.052 0.000 1.301 33 L CA 0.022 54.900 54.840 0.063 0.000 1.004 33 L CB 1.224 43.320 42.059 0.062 0.000 1.402 33 L HN 0.184 nan 8.230 nan 0.000 0.577 37 A N 0.418 123.246 122.820 0.013 0.000 1.940 37 A HA -0.232 4.088 4.320 0.000 0.000 0.219 37 A C 1.755 179.361 177.584 0.038 0.000 1.176 37 A CA 2.062 54.105 52.037 0.010 0.000 0.631 37 A CB -1.072 17.925 19.000 -0.004 0.000 0.814 37 A HN 0.698 nan 8.150 nan 0.000 0.446 38 N N -0.926 117.799 118.700 0.041 0.000 2.104 38 N HA -0.163 4.577 4.740 0.000 0.000 0.190 38 N C 1.607 177.175 175.510 0.096 0.000 1.024 38 N CA 1.919 55.004 53.050 0.058 0.000 0.853 38 N CB -0.081 38.428 38.487 0.036 0.000 1.008 38 N HN 0.443 nan 8.380 nan 0.000 0.424 39 T N 1.669 116.275 114.554 0.087 0.000 2.737 39 T HA -0.025 4.325 4.350 0.000 0.000 0.265 39 T C 2.003 176.800 174.700 0.161 0.000 1.038 39 T CA 0.739 62.912 62.100 0.121 0.000 1.144 39 T CB -0.172 68.750 68.868 0.090 0.000 0.866 39 T HN 0.184 nan 8.240 nan 0.000 0.434 40 L N 0.806 122.114 121.223 0.141 0.000 2.083 40 L HA -0.059 4.281 4.340 0.000 0.000 0.209 40 L C 3.073 180.048 176.870 0.174 0.000 1.083 40 L CA 1.139 56.097 54.840 0.197 0.000 0.752 40 L CB -0.751 41.416 42.059 0.181 0.000 0.899 40 L HN 0.251 nan 8.230 nan 0.000 0.433 41 A N -0.389 122.502 122.820 0.118 0.000 1.902 41 A HA -0.291 4.029 4.320 0.000 0.000 0.217 41 A C 2.124 179.770 177.584 0.103 0.000 1.181 41 A CA 1.940 54.027 52.037 0.083 0.000 0.623 41 A CB -0.796 18.245 19.000 0.069 0.000 0.818 41 A HN 0.497 nan 8.150 nan 0.000 0.443 42 H N -0.173 118.949 119.070 0.086 0.000 2.357 42 H HA 0.045 4.601 4.556 0.000 0.000 0.301 42 H C 1.695 177.115 175.328 0.152 0.000 1.082 42 H CA 1.850 57.987 56.048 0.148 0.000 1.342 42 H CB -0.217 29.632 29.762 0.146 0.000 1.389 42 H HN 0.358 nan 8.280 nan 0.000 0.511 43 L N -0.521 120.745 121.223 0.071 0.000 2.156 43 L HA -0.095 4.245 4.340 0.000 0.000 0.208 43 L C 2.258 179.091 176.870 -0.063 0.000 1.095 43 L CA 0.585 55.428 54.840 0.004 0.000 0.770 43 L CB -0.253 41.843 42.059 0.061 0.000 0.914 43 L HN 0.303 nan 8.230 nan 0.000 0.439 44 L N 0.135 121.323 121.223 -0.058 0.000 2.072 44 L HA -0.153 4.187 4.340 0.000 0.000 0.205 44 L C 2.474 179.261 176.870 -0.139 0.000 1.079 44 L CA 1.728 56.503 54.840 -0.109 0.000 0.752 44 L CB -0.389 41.630 42.059 -0.065 0.000 0.906 44 L HN 0.011 nan 8.230 nan 0.000 0.436 45 K N -0.783 119.492 120.400 -0.209 0.000 2.062 45 K HA -0.081 4.239 4.320 0.000 0.000 0.205 45 K C -0.356 175.893 176.600 -0.584 0.000 1.051 45 K CA 1.247 57.282 56.287 -0.421 0.000 0.941 45 K CB -0.248 31.903 32.500 -0.581 0.000 0.719 45 K HN 0.316 nan 8.250 nan 0.000 0.440 46 Y N 0.917 121.105 120.300 -0.187 0.000 2.334 46 Y HA 0.328 4.878 4.550 0.000 0.000 0.336 46 Y C -0.626 175.203 175.900 -0.119 0.000 0.960 46 Y CA -1.461 56.537 58.100 -0.169 0.000 1.164 46 Y CB 1.345 39.638 38.460 -0.278 0.000 1.155 46 Y HN -0.044 nan 8.280 nan 0.000 0.478 47 D N 1.327 121.770 120.400 0.072 0.000 2.502 47 D HA 0.202 4.842 4.640 0.000 0.000 0.249 47 D C 0.188 176.512 176.300 0.039 0.000 1.092 47 D CA -0.140 53.891 54.000 0.051 0.000 0.839 47 D CB 1.987 42.831 40.800 0.073 0.000 1.264 47 D HN 0.526 nan 8.370 nan 0.000 0.511 48 S N 1.733 117.446 115.700 0.021 0.000 2.442 48 S HA -0.065 4.405 4.470 0.000 0.000 0.236 48 S C 1.707 176.274 174.600 -0.055 0.000 1.007 48 S CA 0.481 58.682 58.200 0.000 0.000 0.965 48 S CB 0.438 63.647 63.200 0.014 0.000 0.773 48 S HN 0.465 nan 8.310 nan 0.000 0.504 49 V N -0.234 119.606 119.914 -0.125 0.000 3.048 49 V HA 0.121 4.241 4.120 0.000 0.000 0.241 49 V C 1.094 176.925 176.094 -0.438 0.000 1.129 49 V CA 0.569 62.681 62.300 -0.314 0.000 1.128 49 V CB -0.172 31.366 31.823 -0.475 0.000 0.849 49 V HN 0.462 nan 8.190 nan 0.000 0.475 50 H N 0.363 119.434 119.070 0.002 0.000 2.542 50 H HA 0.484 5.040 4.556 0.000 0.000 0.283 50 H C 1.224 176.554 175.328 0.003 0.000 1.059 50 H CA 0.764 56.813 56.048 0.002 0.000 1.162 50 H CB 0.455 30.221 29.762 0.007 0.000 1.539 50 H HN 0.454 nan 8.280 nan 0.000 0.543 51 G N 1.731 110.571 108.800 0.067 0.000 2.750 51 G HA2 -0.300 3.660 3.960 0.000 0.000 0.228 51 G HA3 -0.300 3.660 3.960 0.000 0.000 0.228 51 G C -0.171 174.761 174.900 0.053 0.000 1.367 51 G CA -0.424 44.712 45.100 0.060 0.000 0.871 51 G HN 0.458 nan 8.290 nan 0.000 0.560 52 R N -0.617 119.908 120.500 0.041 0.000 2.489 52 R HA 0.379 4.719 4.340 0.000 0.000 0.287 52 R C 0.694 176.962 176.300 -0.052 0.000 1.053 52 R CA -0.669 55.413 56.100 -0.030 0.000 1.036 52 R CB 0.269 30.568 30.300 -0.002 0.000 0.966 52 R HN 0.829 nan 8.270 nan 0.000 0.432 53 L N 3.874 125.031 121.223 -0.110 0.000 2.455 53 L HA 0.029 4.370 4.340 0.000 0.000 0.272 53 L C -0.269 176.577 176.870 -0.039 0.000 1.174 53 L CA 0.590 55.397 54.840 -0.056 0.000 0.869 53 L CB 0.760 42.782 42.059 -0.061 0.000 1.130 53 L HN 0.621 nan 8.230 nan 0.000 0.474 54 D N 4.532 124.929 120.400 -0.004 0.000 2.688 54 D HA 0.551 5.191 4.640 0.000 0.000 0.228 54 D C -0.581 175.726 176.300 0.012 0.000 1.116 54 D CA 0.688 54.689 54.000 0.002 0.000 1.023 54 D CB -0.231 40.575 40.800 0.010 0.000 1.100 54 D HN 0.828 nan 8.370 nan 0.000 0.487 55 A N 1.845 124.669 122.820 0.007 0.000 2.583 55 A HA 0.353 4.673 4.320 0.000 0.000 0.292 55 A C -0.944 176.647 177.584 0.012 0.000 1.045 55 A CA -0.930 51.121 52.037 0.024 0.000 0.672 55 A CB 0.824 19.860 19.000 0.060 0.000 1.283 55 A HN 0.240 nan 8.150 nan 0.000 0.419 56 E N 0.568 120.781 120.200 0.023 0.000 2.223 56 E HA 0.446 4.796 4.350 0.000 0.000 0.282 56 E C -0.932 175.682 176.600 0.023 0.000 1.046 56 E CA -0.233 56.177 56.400 0.017 0.000 0.857 56 E CB 1.354 31.068 29.700 0.023 0.000 1.055 56 E HN 0.359 nan 8.360 nan 0.000 0.409 57 V N 3.035 122.951 119.914 0.004 0.000 2.487 57 V HA 0.427 4.547 4.120 0.000 0.000 0.298 57 V C -0.030 176.072 176.094 0.014 0.000 1.028 57 V CA -0.471 61.832 62.300 0.005 0.000 0.860 57 V CB 1.518 33.324 31.823 -0.030 0.000 0.991 57 V HN 0.831 nan 8.190 nan 0.000 0.427 58 S N 3.548 119.261 115.700 0.022 0.000 2.752 58 S HA 0.855 5.325 4.470 0.000 0.000 0.284 58 S C -1.283 173.332 174.600 0.025 0.000 1.189 58 S CA -0.808 57.409 58.200 0.029 0.000 0.835 58 S CB 2.091 65.309 63.200 0.029 0.000 1.192 58 S HN 0.428 nan 8.310 nan 0.000 0.506 59 V N 2.035 121.965 119.914 0.027 0.000 2.656 59 V HA 0.611 4.731 4.120 0.000 0.000 0.307 59 V C -0.868 175.236 176.094 0.017 0.000 1.051 59 V CA -0.661 61.651 62.300 0.020 0.000 0.893 59 V CB 1.679 33.517 31.823 0.024 0.000 0.999 59 V HN 0.940 nan 8.190 nan 0.000 0.426 60 N N 3.192 121.899 118.700 0.012 0.000 2.573 60 N HA 0.480 5.220 4.740 0.000 0.000 0.262 60 N C 0.419 175.933 175.510 0.007 0.000 1.029 60 N CA 0.855 53.912 53.050 0.011 0.000 0.882 60 N CB 1.819 40.313 38.487 0.012 0.000 1.204 60 N HN 1.015 nan 8.380 nan 0.000 0.519 61 G N 4.313 113.117 108.800 0.007 0.000 2.536 61 G HA2 -0.349 3.611 3.960 0.000 0.000 0.277 61 G HA3 -0.349 3.611 3.960 0.000 0.000 0.277 61 G C 0.220 175.121 174.900 0.002 0.000 1.155 61 G CA 0.401 45.502 45.100 0.003 0.000 0.960 61 G HN 0.605 nan 8.290 nan 0.000 0.544 62 N N 1.826 120.524 118.700 -0.003 0.000 2.416 62 N HA 0.277 5.017 4.740 0.000 0.000 0.267 62 N C -0.167 175.335 175.510 -0.013 0.000 1.294 62 N CA 0.207 53.254 53.050 -0.006 0.000 0.891 62 N CB -0.220 38.263 38.487 -0.008 0.000 1.238 62 N HN 0.616 nan 8.380 nan 0.000 0.508 63 N N -0.785 117.908 118.700 -0.011 0.000 2.362 63 N HA 0.463 5.203 4.740 0.000 0.000 0.299 63 N C -1.053 174.447 175.510 -0.018 0.000 1.170 63 N CA -0.756 52.283 53.050 -0.019 0.000 0.825 63 N CB 1.973 40.455 38.487 -0.008 0.000 1.299 63 N HN -0.049 nan 8.380 nan 0.000 0.502 64 L N 1.050 122.252 121.223 -0.034 0.000 2.379 64 L HA 0.570 4.910 4.340 0.000 0.000 0.269 64 L C -0.591 176.279 176.870 0.000 0.000 1.084 64 L CA -0.795 54.026 54.840 -0.032 0.000 0.802 64 L CB 1.232 43.237 42.059 -0.090 0.000 1.175 64 L HN 0.188 nan 8.230 nan 0.000 0.448 65 V N 2.835 122.758 119.914 0.014 0.000 2.447 65 V HA 0.347 4.467 4.120 0.000 0.000 0.292 65 V C -0.463 175.662 176.094 0.052 0.000 1.021 65 V CA -0.511 61.811 62.300 0.036 0.000 0.850 65 V CB 2.028 33.868 31.823 0.029 0.000 1.005 65 V HN 0.408 nan 8.190 nan 0.000 0.426 66 V N 4.813 124.782 119.914 0.092 0.000 2.444 66 V HA 0.483 4.603 4.120 0.000 0.000 0.294 66 V C 0.284 176.440 176.094 0.104 0.000 1.022 66 V CA -0.867 61.509 62.300 0.127 0.000 0.850 66 V CB 1.564 33.549 31.823 0.270 0.000 0.992 66 V HN 0.958 nan 8.190 nan 0.000 0.426 67 N N 4.275 123.019 118.700 0.073 0.000 2.705 67 N HA -0.222 4.518 4.740 0.000 0.000 0.255 67 N C 1.247 176.782 175.510 0.043 0.000 1.008 67 N CA 1.610 54.690 53.050 0.051 0.000 0.742 67 N CB -1.001 37.515 38.487 0.047 0.000 0.906 67 N HN 1.500 nan 8.380 nan 0.000 0.541 68 G N -1.615 107.209 108.800 0.040 0.000 2.234 68 G HA2 -0.372 3.589 3.960 0.000 0.000 0.260 68 G HA3 -0.372 3.589 3.960 0.000 0.000 0.260 68 G C 0.033 174.955 174.900 0.036 0.000 0.987 68 G CA 0.867 45.987 45.100 0.033 0.000 0.625 68 G HN 0.548 nan 8.290 nan 0.000 0.532 69 K N 0.885 121.315 120.400 0.049 0.000 2.185 69 K HA 0.512 4.832 4.320 0.000 0.000 0.269 69 K C -0.197 176.440 176.600 0.061 0.000 0.987 69 K CA -0.556 55.763 56.287 0.053 0.000 0.865 69 K CB 1.994 34.529 32.500 0.058 0.000 1.090 69 K HN 0.303 nan 8.250 nan 0.000 0.450 70 E N 3.755 123.983 120.200 0.048 0.000 2.259 70 E HA 0.160 4.510 4.350 0.000 0.000 0.281 70 E C -0.663 175.966 176.600 0.050 0.000 1.027 70 E CA -0.592 55.833 56.400 0.041 0.000 0.838 70 E CB 0.663 30.380 29.700 0.028 0.000 1.066 70 E HN 0.346 nan 8.360 nan 0.000 0.401 71 I N 5.856 126.451 120.570 0.042 0.000 2.378 71 I HA 0.266 4.436 4.170 0.000 0.000 0.291 71 I C 0.346 176.463 176.117 0.001 0.000 0.992 71 I CA -0.691 60.633 61.300 0.039 0.000 1.154 71 I CB 1.046 39.064 38.000 0.030 0.000 1.315 71 I HN 0.575 nan 8.210 nan 0.000 0.448 72 I N 6.023 126.603 120.570 0.016 0.000 2.556 72 I HA 0.084 4.254 4.170 0.000 0.000 0.284 72 I C 0.037 176.135 176.117 -0.031 0.000 1.114 72 I CA -0.063 61.237 61.300 0.000 0.000 1.418 72 I CB 0.881 38.893 38.000 0.021 0.000 1.394 72 I HN 0.199 nan 8.210 nan 0.000 0.552 73 V N 7.528 127.413 119.914 -0.048 0.000 2.384 73 V HA 0.348 4.468 4.120 0.000 0.000 0.287 73 V C 0.067 176.128 176.094 -0.055 0.000 1.020 73 V CA -0.699 61.559 62.300 -0.070 0.000 0.850 73 V CB 1.460 33.240 31.823 -0.071 0.000 0.987 73 V HN 0.674 nan 8.190 nan 0.000 0.436 74 K N 2.746 123.111 120.400 -0.058 0.000 2.258 74 K HA 0.904 5.224 4.320 0.000 0.000 0.236 74 K C -0.366 176.214 176.600 -0.033 0.000 1.008 74 K CA -0.699 55.549 56.287 -0.066 0.000 0.869 74 K CB 2.237 34.662 32.500 -0.125 0.000 1.171 74 K HN 0.690 nan 8.250 nan 0.000 0.447 75 A N 2.065 124.867 122.820 -0.031 0.000 3.453 75 A HA 0.191 4.511 4.320 0.000 0.000 0.262 75 A C -1.206 176.376 177.584 -0.003 0.000 1.026 75 A CA -0.590 51.447 52.037 -0.001 0.000 0.938 75 A CB 0.351 19.352 19.000 0.003 0.000 1.246 75 A HN 0.481 nan 8.150 nan 0.000 0.546 76 E N 1.038 121.234 120.200 -0.006 0.000 2.129 76 E HA 0.203 4.553 4.350 0.000 0.000 0.268 76 E C 0.813 177.438 176.600 0.042 0.000 0.900 76 E CA -0.606 55.787 56.400 -0.012 0.000 0.755 76 E CB 1.500 31.157 29.700 -0.070 0.000 1.117 76 E HN 0.730 nan 8.360 nan 0.000 0.410 77 R N 1.150 121.685 120.500 0.060 0.000 2.276 77 R HA 0.036 4.376 4.340 0.000 0.000 0.203 77 R C 0.151 176.541 176.300 0.150 0.000 1.017 77 R CA 0.419 56.596 56.100 0.128 0.000 1.010 77 R CB 0.370 30.736 30.300 0.109 0.000 0.900 77 R HN 0.080 nan 8.270 nan 0.000 0.469 78 D N 2.000 122.419 120.400 0.032 0.000 2.427 78 D HA 0.154 4.794 4.640 0.000 0.000 0.226 78 D C -1.571 174.631 176.300 -0.163 0.000 1.076 78 D CA -2.805 51.157 54.000 -0.063 0.000 0.849 78 D CB 1.844 42.608 40.800 -0.060 0.000 1.052 78 D HN -0.055 nan 8.370 nan 0.000 0.515 79 P HA -0.176 nan 4.420 nan 0.000 0.220 79 P C 1.057 178.158 177.300 -0.332 0.000 1.144 79 P CA 0.779 63.648 63.100 -0.386 0.000 0.800 79 P CB 0.495 31.716 31.700 -0.798 0.000 0.772 80 E N 0.317 120.351 120.200 -0.277 0.000 2.268 80 E HA -0.126 4.224 4.350 0.000 0.000 0.195 80 E C 1.020 177.527 176.600 -0.154 0.000 0.995 80 E CA 0.656 56.943 56.400 -0.188 0.000 0.836 80 E CB -0.429 29.183 29.700 -0.147 0.000 0.763 80 E HN 0.406 nan 8.360 nan 0.000 0.491 81 N N -0.340 118.260 118.700 -0.166 0.000 2.268 81 N HA 0.097 4.837 4.740 0.000 0.000 0.204 81 N C 0.917 176.293 175.510 -0.224 0.000 1.124 81 N CA -0.265 52.692 53.050 -0.154 0.000 0.838 81 N CB 0.419 38.836 38.487 -0.117 0.000 0.994 81 N HN 0.109 nan 8.380 nan 0.000 0.489 82 L N 0.534 121.557 121.223 -0.333 0.000 2.395 82 L HA 0.138 4.478 4.340 0.000 0.000 0.218 82 L C 1.055 177.549 176.870 -0.627 0.000 1.130 82 L CA -0.088 54.385 54.840 -0.612 0.000 0.826 82 L CB -0.272 41.178 42.059 -1.015 0.000 0.941 82 L HN 0.132 nan 8.230 nan 0.000 0.451 83 A N -0.657 121.954 122.820 -0.348 0.000 2.640 83 A HA -0.244 4.076 4.320 0.000 0.000 0.300 83 A C 0.900 178.422 177.584 -0.105 0.000 1.499 83 A CA 0.974 52.906 52.037 -0.175 0.000 0.759 83 A CB -2.326 16.593 19.000 -0.134 0.000 1.048 83 A HN 0.661 nan 8.150 nan 0.000 0.450 84 W N -0.727 120.594 121.300 0.035 0.000 2.342 84 W HA -0.027 4.633 4.660 0.000 0.000 0.297 84 W C 2.279 178.813 176.519 0.025 0.000 1.213 84 W CA 1.120 58.489 57.345 0.039 0.000 1.251 84 W CB -0.420 29.077 29.460 0.061 0.000 1.136 84 W HN 0.690 nan 8.180 nan 0.000 0.526 85 G N 0.405 109.350 108.800 0.241 0.000 2.442 85 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 85 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 85 G C 1.209 176.167 174.900 0.097 0.000 1.141 85 G CA 1.147 46.333 45.100 0.142 0.000 0.763 85 G HN 0.321 nan 8.290 nan 0.000 0.554 86 E N 0.030 120.273 120.200 0.071 0.000 2.204 86 E HA -0.094 4.257 4.350 0.000 0.000 0.195 86 E C 2.118 178.750 176.600 0.054 0.000 0.990 86 E CA 0.947 57.373 56.400 0.043 0.000 0.821 86 E CB -0.145 29.563 29.700 0.013 0.000 0.750 86 E HN 0.786 nan 8.360 nan 0.000 0.477 87 I N -4.011 116.612 120.570 0.088 0.000 3.914 87 I HA 0.401 4.571 4.170 0.000 0.000 0.333 87 I C 0.919 177.096 176.117 0.101 0.000 1.449 87 I CA 0.063 61.418 61.300 0.092 0.000 1.135 87 I CB 0.312 38.379 38.000 0.112 0.000 1.073 87 I HN -0.005 nan 8.210 nan 0.000 0.401 88 G N 1.991 110.849 108.800 0.097 0.000 2.249 88 G HA2 -0.219 3.741 3.960 0.000 0.000 0.273 88 G HA3 -0.219 3.741 3.960 0.000 0.000 0.273 88 G C 0.071 175.017 174.900 0.077 0.000 1.036 88 G CA 0.258 45.404 45.100 0.077 0.000 0.824 88 G HN 0.328 nan 8.290 nan 0.000 0.504 89 V N 0.714 120.701 119.914 0.122 0.000 2.427 89 V HA 0.237 4.357 4.120 0.000 0.000 0.268 89 V C 1.015 177.105 176.094 -0.006 0.000 1.046 89 V CA 0.217 62.552 62.300 0.058 0.000 0.970 89 V CB 1.413 33.302 31.823 0.110 0.000 1.001 89 V HN 0.340 nan 8.190 nan 0.000 0.476 90 D N 3.786 124.158 120.400 -0.046 0.000 2.262 90 D HA 0.222 4.862 4.640 0.000 0.000 0.212 90 D C 0.470 176.712 176.300 -0.097 0.000 0.964 90 D CA 0.979 54.953 54.000 -0.044 0.000 0.875 90 D CB 0.751 41.538 40.800 -0.021 0.000 0.996 90 D HN 0.402 nan 8.370 nan 0.000 0.497 91 I N 1.421 121.899 120.570 -0.152 0.000 2.406 91 I HA 0.217 4.388 4.170 0.000 0.000 0.290 91 I C -0.696 175.221 176.117 -0.332 0.000 0.999 91 I CA -0.711 60.476 61.300 -0.188 0.000 1.124 91 I CB 2.799 40.719 38.000 -0.134 0.000 1.289 91 I HN -0.387 nan 8.210 nan 0.000 0.441 92 V N 7.087 126.761 119.914 -0.400 0.000 2.417 92 V HA 0.313 4.433 4.120 0.000 0.000 0.291 92 V C -0.032 175.843 176.094 -0.365 0.000 1.024 92 V CA -0.723 61.224 62.300 -0.589 0.000 0.861 92 V CB 2.165 33.423 31.823 -0.943 0.000 0.985 92 V HN 0.372 nan 8.190 nan 0.000 0.436 93 V N 4.200 123.951 119.914 -0.271 0.000 2.368 93 V HA 0.282 4.402 4.120 0.000 0.000 0.266 93 V C 0.231 176.279 176.094 -0.078 0.000 1.045 93 V CA -0.409 61.821 62.300 -0.117 0.000 0.899 93 V CB 1.358 33.161 31.823 -0.035 0.000 1.006 93 V HN 0.929 nan 8.190 nan 0.000 0.470 94 E N 4.375 124.555 120.200 -0.033 0.000 1.963 94 E HA 0.244 4.594 4.350 0.000 0.000 0.274 94 E C 0.412 177.102 176.600 0.149 0.000 1.061 94 E CA -0.199 56.253 56.400 0.086 0.000 0.847 94 E CB 0.547 30.341 29.700 0.158 0.000 1.083 94 E HN 0.633 nan 8.360 nan 0.000 0.402 95 S N 1.597 117.396 115.700 0.166 0.000 2.592 95 S HA 0.069 4.539 4.470 0.000 0.000 0.243 95 S C 0.931 175.610 174.600 0.132 0.000 1.160 95 S CA -0.026 58.263 58.200 0.148 0.000 1.145 95 S CB -0.035 63.256 63.200 0.151 0.000 0.909 95 S HN 0.452 nan 8.310 nan 0.000 0.487 96 T N -2.553 112.077 114.554 0.126 0.000 3.044 96 T HA 0.433 4.783 4.350 0.000 0.000 0.255 96 T C 1.804 176.477 174.700 -0.044 0.000 1.073 96 T CA 0.988 63.116 62.100 0.046 0.000 1.125 96 T CB -0.434 68.431 68.868 -0.006 0.000 0.908 96 T HN 1.326 nan 8.240 nan 0.000 0.480 97 G N 1.665 110.441 108.800 -0.040 0.000 2.199 97 G HA2 -0.258 3.702 3.960 0.000 0.000 0.254 97 G HA3 -0.258 3.702 3.960 0.000 0.000 0.254 97 G C 1.146 175.960 174.900 -0.144 0.000 0.982 97 G CA 0.280 45.345 45.100 -0.059 0.000 0.632 97 G HN 0.533 nan 8.290 nan 0.000 0.529 98 R N -0.857 119.440 120.500 -0.339 0.000 2.308 98 R HA 0.304 4.644 4.340 0.000 0.000 0.202 98 R C 0.245 176.231 176.300 -0.522 0.000 0.898 98 R CA 0.408 56.185 56.100 -0.538 0.000 1.046 98 R CB 0.212 30.008 30.300 -0.841 0.000 1.026 98 R HN 0.386 nan 8.270 nan 0.000 0.512 99 F N 0.828 120.829 119.950 0.085 0.000 2.739 99 F HA 0.191 4.718 4.527 0.000 0.000 0.345 99 F C 1.363 177.218 175.800 0.093 0.000 1.373 99 F CA -0.660 57.395 58.000 0.091 0.000 1.160 99 F CB 0.416 39.492 39.000 0.126 0.000 1.137 99 F HN -0.143 nan 8.300 nan 0.000 0.524 100 T N -3.334 111.327 114.554 0.178 0.000 3.088 100 T HA 0.092 4.442 4.350 0.000 0.000 0.259 100 T C 0.798 175.572 174.700 0.123 0.000 1.122 100 T CA 0.188 62.368 62.100 0.133 0.000 1.095 100 T CB -0.012 68.903 68.868 0.078 0.000 0.930 100 T HN 0.112 nan 8.240 nan 0.000 0.508 101 K N 1.266 121.746 120.400 0.134 0.000 2.218 101 K HA 0.332 4.652 4.320 0.000 0.000 0.276 101 K C 1.298 177.967 176.600 0.114 0.000 1.022 101 K CA -0.673 55.677 56.287 0.106 0.000 0.946 101 K CB 1.184 33.742 32.500 0.097 0.000 1.000 101 K HN -0.000 nan 8.250 nan 0.000 0.468 102 R N 2.529 123.083 120.500 0.090 0.000 2.103 102 R HA -0.221 4.119 4.340 0.000 0.000 0.242 102 R C 1.584 177.930 176.300 0.077 0.000 1.142 102 R CA 2.298 58.450 56.100 0.087 0.000 0.960 102 R CB 0.004 30.349 30.300 0.074 0.000 0.858 102 R HN 0.792 nan 8.270 nan 0.000 0.439 103 E N -0.243 119.995 120.200 0.064 0.000 2.160 103 E HA -0.213 4.137 4.350 0.000 0.000 0.195 103 E C 0.927 177.542 176.600 0.024 0.000 0.991 103 E CA 1.542 57.968 56.400 0.042 0.000 0.810 103 E CB -0.118 29.607 29.700 0.040 0.000 0.742 103 E HN 0.437 nan 8.360 nan 0.000 0.466 104 D N 0.968 121.401 120.400 0.056 0.000 2.269 104 D HA 0.063 4.703 4.640 0.000 0.000 0.220 104 D C 2.096 178.371 176.300 -0.042 0.000 0.962 104 D CA 1.173 55.170 54.000 -0.004 0.000 0.884 104 D CB -0.212 40.714 40.800 0.210 0.000 1.023 104 D HN 0.273 nan 8.370 nan 0.000 0.484 105 A N 1.501 124.394 122.820 0.121 0.000 1.972 105 A HA -0.056 4.264 4.320 0.000 0.000 0.219 105 A C 2.261 179.949 177.584 0.173 0.000 1.169 105 A CA 1.947 54.111 52.037 0.211 0.000 0.635 105 A CB -0.563 18.569 19.000 0.219 0.000 0.810 105 A HN 0.225 nan 8.150 nan 0.000 0.446 106 A N -0.258 122.617 122.820 0.092 0.000 2.121 106 A HA -0.099 4.221 4.320 0.000 0.000 0.218 106 A C 1.955 179.558 177.584 0.032 0.000 1.154 106 A CA 1.511 53.595 52.037 0.079 0.000 0.679 106 A CB -0.400 18.636 19.000 0.059 0.000 0.795 106 A HN 0.572 nan 8.150 nan 0.000 0.458 107 K N -0.736 119.622 120.400 -0.070 0.000 2.152 107 K HA -0.180 4.140 4.320 0.000 0.000 0.206 107 K C 1.694 178.241 176.600 -0.087 0.000 1.048 107 K CA 1.405 57.605 56.287 -0.144 0.000 0.933 107 K CB -0.330 31.985 32.500 -0.307 0.000 0.721 107 K HN 0.627 nan 8.250 nan 0.000 0.447 108 H N 0.667 119.801 119.070 0.107 0.000 2.387 108 H HA -0.069 4.487 4.556 0.000 0.000 0.299 108 H C 2.157 177.608 175.328 0.205 0.000 1.090 108 H CA 1.113 57.315 56.048 0.256 0.000 1.332 108 H CB -0.078 29.792 29.762 0.180 0.000 1.386 108 H HN 0.164 nan 8.280 nan 0.000 0.516 109 L N 0.376 121.726 121.223 0.212 0.000 2.109 109 L HA -0.110 4.230 4.340 0.000 0.000 0.207 109 L C 2.583 179.510 176.870 0.094 0.000 1.086 109 L CA 1.000 55.918 54.840 0.130 0.000 0.760 109 L CB -0.376 41.735 42.059 0.086 0.000 0.910 109 L HN 0.246 nan 8.230 nan 0.000 0.437 110 E N 0.894 121.134 120.200 0.065 0.000 2.153 110 E HA -0.218 4.132 4.350 0.000 0.000 0.194 110 E C 1.865 178.492 176.600 0.046 0.000 0.988 110 E CA 1.106 57.525 56.400 0.031 0.000 0.811 110 E CB 0.075 29.772 29.700 -0.004 0.000 0.746 110 E HN 0.459 nan 8.360 nan 0.000 0.466 111 A N -0.338 122.537 122.820 0.092 0.000 2.259 111 A HA 0.286 4.606 4.320 0.000 0.000 0.208 111 A C 1.461 179.147 177.584 0.169 0.000 1.201 111 A CA 0.837 52.935 52.037 0.102 0.000 0.824 111 A CB -0.163 18.890 19.000 0.089 0.000 0.838 111 A HN 0.443 nan 8.150 nan 0.000 0.485 112 G N -2.360 106.536 108.800 0.160 0.000 2.179 112 G HA2 0.143 4.103 3.960 0.000 0.000 0.220 112 G HA3 0.143 4.103 3.960 0.000 0.000 0.220 112 G C 0.423 175.425 174.900 0.170 0.000 0.990 112 G CA 0.102 45.292 45.100 0.150 0.000 0.646 112 G HN 1.476 nan 8.290 nan 0.000 0.517 113 A N -0.250 122.689 122.820 0.198 0.000 2.287 113 A HA 0.811 5.131 4.320 0.000 0.000 0.273 113 A C 1.123 178.741 177.584 0.057 0.000 1.091 113 A CA 0.799 52.888 52.037 0.087 0.000 0.817 113 A CB 0.617 19.603 19.000 -0.022 0.000 1.069 113 A HN 0.273 nan 8.150 nan 0.000 0.492 114 K N -0.308 120.109 120.400 0.028 0.000 2.287 114 K HA 0.132 4.452 4.320 0.000 0.000 0.199 114 K C -0.207 176.450 176.600 0.095 0.000 1.061 114 K CA 0.714 57.034 56.287 0.054 0.000 0.976 114 K CB 0.178 32.709 32.500 0.052 0.000 0.898 114 K HN 0.466 nan 8.250 nan 0.000 0.492 115 K N 1.093 121.524 120.400 0.052 0.000 2.464 115 K HA 0.412 4.732 4.320 0.000 0.000 0.253 115 K C -1.160 175.437 176.600 -0.004 0.000 0.933 115 K CA -0.693 55.638 56.287 0.073 0.000 0.801 115 K CB 2.787 35.324 32.500 0.061 0.000 1.271 115 K HN -0.247 nan 8.250 nan 0.000 0.430 116 V N 3.425 123.356 119.914 0.029 0.000 2.487 116 V HA 0.477 4.597 4.120 0.000 0.000 0.298 116 V C -0.220 175.871 176.094 -0.006 0.000 1.028 116 V CA -0.804 61.485 62.300 -0.018 0.000 0.860 116 V CB 1.737 33.593 31.823 0.057 0.000 0.991 116 V HN 0.602 nan 8.190 nan 0.000 0.427 117 I N 5.874 126.416 120.570 -0.046 0.000 2.337 117 I HA 0.410 4.580 4.170 0.000 0.000 0.285 117 I C -0.209 175.918 176.117 0.017 0.000 1.041 117 I CA -0.279 61.007 61.300 -0.024 0.000 1.199 117 I CB 1.211 39.175 38.000 -0.059 0.000 1.370 117 I HN 0.452 nan 8.210 nan 0.000 0.470 118 I N 5.452 126.056 120.570 0.057 0.000 2.452 118 I HA -0.005 4.165 4.170 0.000 0.000 0.287 118 I C 1.241 177.434 176.117 0.128 0.000 1.079 118 I CA 0.133 61.493 61.300 0.099 0.000 1.387 118 I CB 1.043 39.107 38.000 0.107 0.000 1.404 118 I HN 0.628 nan 8.210 nan 0.000 0.522 119 S N 5.429 121.227 115.700 0.163 0.000 2.930 119 S HA 0.589 5.059 4.470 0.000 0.000 0.257 119 S C 0.112 174.847 174.600 0.225 0.000 1.208 119 S CA -0.207 58.167 58.200 0.290 0.000 1.233 119 S CB -0.317 63.073 63.200 0.317 0.000 0.900 119 S HN 0.774 nan 8.310 nan 0.000 0.472 120 A N 0.584 123.502 122.820 0.163 0.000 2.515 120 A HA 0.739 5.060 4.320 0.000 0.000 0.292 120 A C -3.280 174.346 177.584 0.069 0.000 1.065 120 A CA -1.460 50.618 52.037 0.068 0.000 0.641 120 A CB -0.113 18.901 19.000 0.023 0.000 1.306 120 A HN 0.317 nan 8.150 nan 0.000 0.441 121 P HA 0.446 nan 4.420 nan 0.000 0.272 121 P C -0.946 176.378 177.300 0.039 0.000 1.248 121 P CA 0.287 63.407 63.100 0.032 0.000 0.799 121 P CB 0.296 32.004 31.700 0.013 0.000 0.997 122 K N 1.426 121.855 120.400 0.048 0.000 2.553 122 K HA 0.337 4.657 4.320 0.000 0.000 0.250 122 K C -0.668 175.960 176.600 0.046 0.000 0.953 122 K CA -0.498 55.814 56.287 0.041 0.000 0.800 122 K CB 0.593 33.118 32.500 0.043 0.000 1.243 122 K HN 0.328 nan 8.250 nan 0.000 0.435 123 N N 1.140 119.863 118.700 0.037 0.000 2.747 123 N HA -0.183 4.557 4.740 0.000 0.000 0.249 123 N C -0.289 175.250 175.510 0.047 0.000 1.107 123 N CA 1.138 54.212 53.050 0.040 0.000 0.707 123 N CB -0.658 37.856 38.487 0.045 0.000 1.054 123 N HN 0.812 nan 8.380 nan 0.000 0.555 124 E N 0.595 120.818 120.200 0.039 0.000 2.371 124 E HA 0.133 4.483 4.350 0.000 0.000 0.257 124 E C 0.344 176.956 176.600 0.020 0.000 1.134 124 E CA -0.115 56.308 56.400 0.038 0.000 0.919 124 E CB 0.834 30.550 29.700 0.026 0.000 1.025 124 E HN -0.066 nan 8.360 nan 0.000 0.438 125 D N 0.592 121.002 120.400 0.016 0.000 2.183 125 D HA 0.122 4.762 4.640 0.000 0.000 0.203 125 D C 0.614 176.819 176.300 -0.159 0.000 0.969 125 D CA 1.055 55.052 54.000 -0.005 0.000 0.842 125 D CB 0.312 41.145 40.800 0.055 0.000 0.957 125 D HN 0.456 nan 8.370 nan 0.000 0.484 126 I N -0.821 119.630 120.570 -0.199 0.000 2.746 126 I HA 0.042 4.212 4.170 0.000 0.000 0.290 126 I C -1.586 174.457 176.117 -0.124 0.000 1.600 126 I CA -0.246 60.914 61.300 -0.234 0.000 1.019 126 I CB 2.171 39.853 38.000 -0.530 0.000 1.426 126 I HN -0.345 nan 8.210 nan 0.000 0.460 127 T N 7.336 121.842 114.554 -0.080 0.000 2.767 127 T HA 0.623 4.973 4.350 0.000 0.000 0.284 127 T C -0.348 174.322 174.700 -0.051 0.000 0.973 127 T CA -0.185 61.888 62.100 -0.045 0.000 0.996 127 T CB 0.738 69.591 68.868 -0.026 0.000 0.927 127 T HN 0.270 nan 8.240 nan 0.000 0.456 128 I N 2.781 123.321 120.570 -0.050 0.000 2.530 128 I HA 0.552 4.722 4.170 0.000 0.000 0.297 128 I C -0.714 175.362 176.117 -0.069 0.000 1.011 128 I CA -1.131 60.130 61.300 -0.066 0.000 1.107 128 I CB 2.238 40.186 38.000 -0.087 0.000 1.285 128 I HN 0.235 nan 8.210 nan 0.000 0.436 129 V N 6.246 126.113 119.914 -0.079 0.000 2.409 129 V HA 0.309 4.429 4.120 0.000 0.000 0.290 129 V C 0.160 176.191 176.094 -0.105 0.000 1.017 129 V CA -0.732 61.523 62.300 -0.076 0.000 0.841 129 V CB 1.620 33.407 31.823 -0.059 0.000 1.003 129 V HN 0.604 nan 8.190 nan 0.000 0.426 130 M N 3.396 122.921 119.600 -0.126 0.000 2.260 130 M HA 0.239 4.719 4.480 0.000 0.000 0.348 130 M C 1.435 177.673 176.300 -0.103 0.000 1.342 130 M CA 1.422 56.632 55.300 -0.150 0.000 1.040 130 M CB -0.377 32.136 32.600 -0.145 0.000 1.810 130 M HN 1.048 nan 8.290 nan 0.000 0.453 131 G N 2.616 111.349 108.800 -0.111 0.000 2.213 131 G HA2 -0.188 3.772 3.960 0.000 0.000 0.236 131 G HA3 -0.188 3.772 3.960 0.000 0.000 0.236 131 G C 0.470 175.336 174.900 -0.057 0.000 0.991 131 G CA 0.204 45.264 45.100 -0.067 0.000 0.629 131 G HN 0.541 nan 8.290 nan 0.000 0.517 132 V N 0.515 120.387 119.914 -0.071 0.000 3.090 132 V HA 0.259 4.379 4.120 0.000 0.000 0.237 132 V C 1.279 177.341 176.094 -0.054 0.000 1.209 132 V CA 1.648 63.915 62.300 -0.056 0.000 1.209 132 V CB 0.535 32.323 31.823 -0.057 0.000 0.971 132 V HN 0.750 nan 8.190 nan 0.000 0.477 133 N N 0.122 118.779 118.700 -0.072 0.000 2.261 133 N HA -0.044 4.696 4.740 0.000 0.000 0.241 133 N C 1.273 176.743 175.510 -0.067 0.000 1.374 133 N CA 0.179 53.197 53.050 -0.052 0.000 0.802 133 N CB -0.270 38.196 38.487 -0.034 0.000 1.339 133 N HN 0.473 nan 8.380 nan 0.000 0.498 134 Q N 1.080 120.782 119.800 -0.164 0.000 2.364 134 Q HA -0.161 4.179 4.340 0.000 0.000 0.209 134 Q C 0.438 176.395 176.000 -0.072 0.000 0.977 134 Q CA 1.533 57.170 55.803 -0.277 0.000 0.885 134 Q CB -0.419 27.848 28.738 -0.785 0.000 0.941 134 Q HN 0.515 nan 8.270 nan 0.000 0.464 135 D N 0.753 121.151 120.400 -0.003 0.000 2.310 135 D HA -0.147 4.493 4.640 0.000 0.000 0.212 135 D C 1.055 177.444 176.300 0.147 0.000 0.965 135 D CA 0.590 54.664 54.000 0.123 0.000 0.879 135 D CB -0.013 40.829 40.800 0.069 0.000 0.921 135 D HN 0.110 nan 8.370 nan 0.000 0.510 136 K N -0.113 120.365 120.400 0.130 0.000 2.426 136 K HA -0.002 4.318 4.320 0.000 0.000 0.193 136 K C 0.829 177.583 176.600 0.257 0.000 1.028 136 K CA -0.329 56.045 56.287 0.144 0.000 1.047 136 K CB -0.449 32.109 32.500 0.097 0.000 0.821 136 K HN 0.320 nan 8.250 nan 0.000 0.513 137 Y N 3.278 123.699 120.300 0.201 0.000 2.153 137 Y HA -0.030 4.520 4.550 0.000 0.000 0.383 137 Y C -1.257 174.777 175.900 0.224 0.000 1.281 137 Y CA -0.360 57.935 58.100 0.325 0.000 1.804 137 Y CB 0.162 38.810 38.460 0.314 0.000 1.546 137 Y HN -0.089 nan 8.280 nan 0.000 0.694 138 P HA 0.120 nan 4.420 nan 0.000 0.276 138 P C 0.396 177.535 177.300 -0.269 0.000 1.123 138 P CA 0.641 63.460 63.100 -0.469 0.000 1.015 138 P CB 0.689 32.300 31.700 -0.148 0.000 1.240 139 K N 1.828 122.061 120.400 -0.278 0.000 2.076 139 K HA 0.144 4.464 4.320 0.000 0.000 0.204 139 K C 1.804 178.307 176.600 -0.161 0.000 1.051 139 K CA 1.858 58.065 56.287 -0.133 0.000 0.949 139 K CB -1.043 31.387 32.500 -0.117 0.000 0.726 139 K HN -0.029 nan 8.250 nan 0.000 0.443 140 A N -0.314 122.264 122.820 -0.403 0.000 2.267 140 A HA 0.188 4.508 4.320 0.000 0.000 0.213 140 A C -0.291 177.009 177.584 -0.474 0.000 1.192 140 A CA -0.138 51.679 52.037 -0.367 0.000 0.851 140 A CB -0.442 18.342 19.000 -0.360 0.000 0.881 140 A HN 0.468 nan 8.150 nan 0.000 0.494 141 H N -0.814 117.878 119.070 -0.630 0.000 2.551 141 H HA 0.492 5.048 4.556 0.000 0.000 0.321 141 H C 0.057 175.046 175.328 -0.565 0.000 1.028 141 H CA -0.768 55.004 56.048 -0.461 0.000 1.215 141 H CB 0.884 30.559 29.762 -0.144 0.000 1.414 141 H HN 0.380 nan 8.280 nan 0.000 0.480 142 H N 1.591 120.800 119.070 0.231 0.000 3.266 142 H HA 0.134 4.690 4.556 0.000 0.000 0.246 142 H C -0.065 175.340 175.328 0.128 0.000 0.998 142 H CA 0.231 56.376 56.048 0.163 0.000 1.152 142 H CB 1.170 30.998 29.762 0.110 0.000 1.466 142 H HN 0.247 nan 8.280 nan 0.000 0.481 143 V N 3.498 123.530 119.914 0.197 0.000 2.293 143 V HA 0.258 4.378 4.120 0.000 0.000 0.275 143 V C -0.492 175.650 176.094 0.080 0.000 1.021 143 V CA -0.401 61.980 62.300 0.134 0.000 0.815 143 V CB 0.857 32.758 31.823 0.130 0.000 1.025 143 V HN 0.061 nan 8.190 nan 0.000 0.448 144 I N 3.425 124.031 120.570 0.060 0.000 2.493 144 I HA 0.532 4.702 4.170 0.000 0.000 0.298 144 I C 0.351 176.478 176.117 0.017 0.000 0.998 144 I CA 0.012 61.323 61.300 0.018 0.000 1.137 144 I CB 2.095 40.097 38.000 0.004 0.000 1.310 144 I HN 0.507 nan 8.210 nan 0.000 0.445 145 S N 3.707 119.412 115.700 0.007 0.000 2.475 145 S HA 0.340 4.810 4.470 0.000 0.000 0.298 145 S C 0.337 174.950 174.600 0.022 0.000 1.119 145 S CA -0.593 57.626 58.200 0.032 0.000 1.085 145 S CB 0.651 63.872 63.200 0.035 0.000 1.028 145 S HN 0.756 nan 8.310 nan 0.000 0.489 146 N N 2.753 121.490 118.700 0.062 0.000 2.235 146 N HA 0.282 5.022 4.740 0.000 0.000 0.209 146 N C 0.525 176.131 175.510 0.160 0.000 1.122 146 N CA 0.468 53.541 53.050 0.039 0.000 0.845 146 N CB -0.021 38.431 38.487 -0.058 0.000 1.004 146 N HN 0.924 nan 8.380 nan 0.000 0.499 147 A N 0.417 123.323 122.820 0.144 0.000 6.366 147 A HA -0.226 4.094 4.320 0.000 0.000 0.248 147 A C 0.245 177.940 177.584 0.184 0.000 2.181 147 A CA 0.586 52.700 52.037 0.128 0.000 0.702 147 A CB -1.822 17.225 19.000 0.078 0.000 1.003 147 A HN 0.569 nan 8.150 nan 0.000 0.367 148 S N -0.705 115.041 115.700 0.077 0.000 2.693 148 S HA 0.745 5.215 4.470 0.000 0.000 0.276 148 S C 1.303 175.911 174.600 0.014 0.000 1.192 148 S CA 0.494 58.673 58.200 -0.034 0.000 0.994 148 S CB 1.564 64.746 63.200 -0.029 0.000 1.012 148 S HN 2.357 nan 8.310 nan 0.000 0.550 149 A N 1.038 123.802 122.820 -0.094 0.000 1.969 149 A HA 0.042 4.362 4.320 0.000 0.000 0.218 149 A C 2.122 179.691 177.584 -0.026 0.000 1.169 149 A CA 1.808 53.917 52.037 0.121 0.000 0.635 149 A CB -1.749 17.385 19.000 0.224 0.000 0.810 149 A HN 0.872 nan 8.150 nan 0.000 0.445 150 T N -0.218 114.323 114.554 -0.021 0.000 2.746 150 T HA -0.111 4.239 4.350 0.000 0.000 0.267 150 T C 1.951 176.504 174.700 -0.245 0.000 1.039 150 T CA 1.940 63.899 62.100 -0.235 0.000 1.142 150 T CB -0.485 68.406 68.868 0.038 0.000 0.866 150 T HN 0.522 nan 8.240 nan 0.000 0.444 151 T N 1.931 116.418 114.554 -0.113 0.000 2.867 151 T HA -0.042 4.308 4.350 0.000 0.000 0.268 151 T C 1.902 176.536 174.700 -0.110 0.000 1.057 151 T CA 0.983 63.021 62.100 -0.104 0.000 1.136 151 T CB -0.375 68.464 68.868 -0.048 0.000 0.874 151 T HN 0.370 nan 8.240 nan 0.000 0.466 152 N N -0.096 118.569 118.700 -0.059 0.000 2.396 152 N HA -0.016 4.724 4.740 0.000 0.000 0.180 152 N C 1.877 177.333 175.510 -0.090 0.000 1.028 152 N CA 0.480 53.513 53.050 -0.029 0.000 0.893 152 N CB -0.175 38.367 38.487 0.091 0.000 0.967 152 N HN 0.388 nan 8.380 nan 0.000 0.440 153 C N -0.656 118.505 119.300 -0.232 0.000 2.544 153 C HA 0.209 4.669 4.460 0.000 0.000 0.280 153 C C 2.377 177.287 174.990 -0.132 0.000 1.295 153 C CA -0.015 58.860 59.018 -0.237 0.000 1.702 153 C CB -1.040 26.267 27.740 -0.722 0.000 2.090 153 C HN 0.437 nan 8.230 nan 0.000 0.493 154 L N 2.506 123.563 121.223 -0.277 0.000 1.988 154 L HA 0.156 4.496 4.340 0.000 0.000 0.207 154 L C 2.712 179.215 176.870 -0.612 0.000 1.071 154 L CA 2.754 57.270 54.840 -0.540 0.000 0.744 154 L CB -1.306 40.522 42.059 -0.384 0.000 0.893 154 L HN 0.378 nan 8.230 nan 0.000 0.433 155 A N 0.090 122.714 122.820 -0.326 0.000 1.903 155 A HA -0.206 4.114 4.320 0.000 0.000 0.219 155 A C 0.209 177.679 177.584 -0.189 0.000 1.191 155 A CA 2.430 54.325 52.037 -0.236 0.000 0.638 155 A CB -2.231 16.684 19.000 -0.142 0.000 0.823 155 A HN 0.471 nan 8.150 nan 0.000 0.451 156 P HA -0.161 nan 4.420 nan 0.000 0.215 156 P C 1.387 178.723 177.300 0.060 0.000 1.153 156 P CA 1.592 64.685 63.100 -0.012 0.000 0.853 156 P CB -0.190 31.535 31.700 0.042 0.000 0.788 157 F N -1.831 118.122 119.950 0.005 0.000 2.664 157 F HA 0.428 4.955 4.527 0.000 0.000 0.296 157 F C 1.890 177.711 175.800 0.035 0.000 1.125 157 F CA 0.320 58.336 58.000 0.027 0.000 1.444 157 F CB -1.359 37.663 39.000 0.038 0.000 1.114 157 F HN -0.205 nan 8.300 nan 0.000 0.576 158 A N 1.417 124.034 122.820 -0.337 0.000 1.968 158 A HA -0.114 4.206 4.320 0.000 0.000 0.217 158 A C 2.401 179.976 177.584 -0.016 0.000 1.169 158 A CA 1.484 53.401 52.037 -0.200 0.000 0.638 158 A CB -0.716 18.086 19.000 -0.330 0.000 0.812 158 A HN 0.487 nan 8.150 nan 0.000 0.446 159 K N 0.027 120.412 120.400 -0.025 0.000 2.026 159 K HA -0.098 4.222 4.320 0.000 0.000 0.208 159 K C 1.784 178.411 176.600 0.045 0.000 1.048 159 K CA 1.744 58.044 56.287 0.021 0.000 0.929 159 K CB -0.317 32.181 32.500 -0.004 0.000 0.713 159 K HN 0.204 nan 8.250 nan 0.000 0.439 160 V N 2.160 122.108 119.914 0.056 0.000 2.261 160 V HA -0.272 3.848 4.120 0.000 0.000 0.246 160 V C 2.474 178.563 176.094 -0.007 0.000 1.047 160 V CA 1.744 64.059 62.300 0.025 0.000 1.015 160 V CB -0.444 31.427 31.823 0.080 0.000 0.642 160 V HN 0.334 nan 8.190 nan 0.000 0.446 161 L N -0.605 120.698 121.223 0.133 0.000 2.042 161 L HA -0.250 4.090 4.340 0.000 0.000 0.210 161 L C 2.635 179.592 176.870 0.145 0.000 1.076 161 L CA 2.209 57.183 54.840 0.223 0.000 0.749 161 L CB -0.810 41.448 42.059 0.331 0.000 0.893 161 L HN 0.457 nan 8.230 nan 0.000 0.432 162 H N 0.284 119.371 119.070 0.028 0.000 2.326 162 H HA -0.135 4.422 4.556 0.000 0.000 0.301 162 H C 2.147 177.448 175.328 -0.046 0.000 1.081 162 H CA 1.762 57.814 56.048 0.006 0.000 1.334 162 H CB 0.133 29.890 29.762 -0.008 0.000 1.385 162 H HN 0.294 nan 8.280 nan 0.000 0.504 163 E N -0.360 119.753 120.200 -0.145 0.000 2.110 163 E HA -0.165 4.185 4.350 0.000 0.000 0.193 163 E C 2.056 178.482 176.600 -0.290 0.000 0.988 163 E CA 1.023 57.292 56.400 -0.219 0.000 0.804 163 E CB 0.147 29.772 29.700 -0.124 0.000 0.745 163 E HN 0.572 nan 8.360 nan 0.000 0.458 164 Q N -0.879 118.666 119.800 -0.426 0.000 2.204 164 Q HA 0.016 4.356 4.340 0.000 0.000 0.198 164 Q C 1.430 177.002 176.000 -0.714 0.000 0.946 164 Q CA 0.934 56.311 55.803 -0.709 0.000 0.859 164 Q CB 0.315 28.339 28.738 -1.191 0.000 0.946 164 Q HN 0.328 nan 8.270 nan 0.000 0.474 165 F N -0.763 119.168 119.950 -0.032 0.000 2.778 165 F HA 0.426 4.953 4.527 0.000 0.000 0.314 165 F C 0.806 176.587 175.800 -0.032 0.000 1.073 165 F CA 0.127 58.115 58.000 -0.020 0.000 1.218 165 F CB 0.298 39.305 39.000 0.012 0.000 1.037 165 F HN -0.007 nan 8.300 nan 0.000 0.594 166 G N 2.322 111.155 108.800 0.056 0.000 3.399 166 G HA2 -0.190 3.770 3.960 0.000 0.000 0.685 166 G HA3 -0.190 3.770 3.960 0.000 0.000 0.685 166 G C -0.745 174.284 174.900 0.215 0.000 0.952 166 G CA -0.853 44.258 45.100 0.019 0.000 0.793 166 G HN 0.199 nan 8.290 nan 0.000 0.492 167 I N 2.836 123.656 120.570 0.416 0.000 2.342 167 I HA 0.221 4.392 4.170 0.000 0.000 0.291 167 I C 1.640 177.853 176.117 0.160 0.000 1.010 167 I CA -0.882 60.565 61.300 0.245 0.000 1.308 167 I CB 1.464 39.568 38.000 0.173 0.000 1.400 167 I HN 0.323 nan 8.210 nan 0.000 0.488 168 V N 6.173 126.147 119.914 0.100 0.000 2.374 168 V HA 0.068 4.188 4.120 0.000 0.000 0.241 168 V C 0.656 176.772 176.094 0.036 0.000 1.034 168 V CA 1.128 63.467 62.300 0.065 0.000 1.037 168 V CB -0.433 31.420 31.823 0.050 0.000 0.682 168 V HN 0.911 nan 8.190 nan 0.000 0.463 169 R N -1.231 119.288 120.500 0.031 0.000 2.728 169 R HA 0.635 4.975 4.340 0.000 0.000 0.274 169 R C -0.760 175.550 176.300 0.017 0.000 1.032 169 R CA -0.312 55.795 56.100 0.013 0.000 0.866 169 R CB 1.444 31.748 30.300 0.008 0.000 1.263 169 R HN 0.220 nan 8.270 nan 0.000 0.475 170 G N 0.933 109.736 108.800 0.006 0.000 2.601 170 G HA2 0.566 4.526 3.960 0.000 0.000 0.291 170 G HA3 0.566 4.526 3.960 0.000 0.000 0.291 170 G C -1.502 173.400 174.900 0.003 0.000 1.456 170 G CA -1.094 44.013 45.100 0.012 0.000 0.804 170 G HN 0.390 nan 8.290 nan 0.000 0.499 171 M N 0.800 120.406 119.600 0.009 0.000 2.393 171 M HA 0.590 5.070 4.480 0.000 0.000 0.299 171 M C -0.300 176.007 176.300 0.012 0.000 1.103 171 M CA -0.764 54.538 55.300 0.004 0.000 0.910 171 M CB 2.631 35.233 32.600 0.003 0.000 1.659 171 M HN 0.752 nan 8.290 nan 0.000 0.445 172 M N 0.283 119.888 119.600 0.008 0.000 2.716 172 M HA 0.861 5.341 4.480 0.000 0.000 0.307 172 M C -1.125 175.184 176.300 0.016 0.000 1.223 172 M CA -0.236 55.076 55.300 0.019 0.000 0.871 172 M CB 2.484 35.095 32.600 0.018 0.000 1.739 172 M HN 0.439 nan 8.290 nan 0.000 0.475 173 T N 0.623 115.191 114.554 0.024 0.000 2.921 173 T HA 0.508 4.858 4.350 0.000 0.000 0.297 173 T C -1.335 173.392 174.700 0.045 0.000 1.013 173 T CA -0.593 61.522 62.100 0.025 0.000 0.990 173 T CB 1.783 70.657 68.868 0.011 0.000 1.023 173 T HN 0.823 nan 8.240 nan 0.000 0.447 174 T N 2.785 117.384 114.554 0.074 0.000 2.772 174 T HA 0.485 4.835 4.350 0.000 0.000 0.288 174 T C -0.336 174.435 174.700 0.120 0.000 0.994 174 T CA -0.462 61.718 62.100 0.134 0.000 0.951 174 T CB 0.248 69.264 68.868 0.246 0.000 0.933 174 T HN 0.339 nan 8.240 nan 0.000 0.447 175 V N 7.866 127.818 119.914 0.064 0.000 2.370 175 V HA 0.277 4.397 4.120 0.000 0.000 0.257 175 V C 0.401 176.528 176.094 0.054 0.000 1.064 175 V CA -0.534 61.790 62.300 0.040 0.000 0.975 175 V CB -0.189 31.623 31.823 -0.018 0.000 1.067 175 V HN 0.791 nan 8.190 nan 0.000 0.485 176 H N 3.099 122.156 119.070 -0.021 0.000 2.492 176 H HA 0.451 5.007 4.556 0.000 0.000 0.345 176 H C 0.055 175.341 175.328 -0.070 0.000 1.136 176 H CA -0.421 55.596 56.048 -0.051 0.000 1.202 176 H CB 2.105 31.870 29.762 0.005 0.000 1.524 176 H HN 0.571 nan 8.280 nan 0.000 0.506 177 S N 3.086 118.747 115.700 -0.065 0.000 2.576 177 S HA 0.037 4.507 4.470 0.000 0.000 0.272 177 S C -0.406 174.251 174.600 0.095 0.000 1.352 177 S CA -0.376 57.750 58.200 -0.123 0.000 1.021 177 S CB -0.005 63.018 63.200 -0.295 0.000 0.887 177 S HN 0.468 nan 8.310 nan 0.000 0.542 178 Y N 0.301 120.660 120.300 0.099 0.000 2.357 178 Y HA 0.552 5.103 4.550 0.000 0.000 0.340 178 Y C 0.763 176.712 175.900 0.082 0.000 1.260 178 Y CA -0.975 57.170 58.100 0.075 0.000 1.425 178 Y CB -0.487 37.992 38.460 0.032 0.000 1.326 178 Y HN 0.622 nan 8.280 nan 0.000 0.580 179 T N -2.232 112.509 114.554 0.312 0.000 2.831 179 T HA 0.319 4.669 4.350 0.000 0.000 0.287 179 T C 0.305 175.102 174.700 0.161 0.000 1.070 179 T CA -1.040 61.189 62.100 0.214 0.000 1.010 179 T CB 1.185 70.130 68.868 0.128 0.000 1.264 179 T HN 0.593 nan 8.240 nan 0.000 0.532 180 N N 0.338 119.107 118.700 0.115 0.000 2.609 180 N HA -0.035 4.705 4.740 0.000 0.000 0.190 180 N C 0.799 176.348 175.510 0.066 0.000 1.157 180 N CA 0.645 53.742 53.050 0.078 0.000 0.918 180 N CB -0.287 38.238 38.487 0.064 0.000 0.978 180 N HN 0.738 nan 8.380 nan 0.000 0.448 181 D N -0.302 120.144 120.400 0.077 0.000 2.349 181 D HA 0.039 4.679 4.640 0.000 0.000 0.215 181 D C 0.457 176.850 176.300 0.154 0.000 1.016 181 D CA 0.300 54.364 54.000 0.105 0.000 0.870 181 D CB 0.515 41.373 40.800 0.096 0.000 0.917 181 D HN 0.223 nan 8.370 nan 0.000 0.524 182 Q N -0.333 119.515 119.800 0.079 0.000 2.162 182 Q HA 0.452 4.792 4.340 0.000 0.000 0.197 182 Q C -0.219 175.796 176.000 0.026 0.000 1.013 182 Q CA -0.762 55.057 55.803 0.026 0.000 1.040 182 Q CB 1.008 29.743 28.738 -0.005 0.000 1.114 182 Q HN -0.066 nan 8.270 nan 0.000 0.547 183 R N 0.491 120.981 120.500 -0.017 0.000 2.711 183 R HA 0.371 4.711 4.340 0.000 0.000 0.284 183 R C 0.961 177.217 176.300 -0.074 0.000 0.968 183 R CA -0.364 55.725 56.100 -0.018 0.000 0.924 183 R CB 0.818 31.127 30.300 0.015 0.000 1.162 183 R HN 0.679 nan 8.270 nan 0.000 0.465 184 I N 0.907 121.435 120.570 -0.070 0.000 2.193 184 I HA -0.101 4.069 4.170 0.000 0.000 0.240 184 I C 0.529 176.604 176.117 -0.069 0.000 1.084 184 I CA 1.428 62.673 61.300 -0.092 0.000 1.365 184 I CB 0.131 38.090 38.000 -0.068 0.000 1.064 184 I HN 0.195 nan 8.210 nan 0.000 0.410 185 L N 1.097 122.295 121.223 -0.042 0.000 2.518 185 L HA 0.257 4.597 4.340 0.000 0.000 0.262 185 L C -1.421 175.438 176.870 -0.018 0.000 0.982 185 L CA -0.806 54.015 54.840 -0.031 0.000 0.873 185 L CB 1.520 43.564 42.059 -0.025 0.000 1.198 185 L HN 0.037 nan 8.230 nan 0.000 0.427 186 D N 3.435 123.824 120.400 -0.018 0.000 4.554 186 D HA -0.184 4.456 4.640 0.000 0.000 0.185 186 D C -0.680 175.622 176.300 0.003 0.000 1.202 186 D CA 1.386 55.381 54.000 -0.008 0.000 0.870 186 D CB -0.179 40.616 40.800 -0.008 0.000 1.028 186 D HN 0.265 nan 8.370 nan 0.000 0.550 187 L N 1.941 123.173 121.223 0.015 0.000 2.333 187 L HA 0.542 4.882 4.340 0.000 0.000 0.263 187 L C -1.882 175.017 176.870 0.049 0.000 1.014 187 L CA -2.230 52.625 54.840 0.025 0.000 0.820 187 L CB 1.950 44.024 42.059 0.025 0.000 1.352 187 L HN 0.025 nan 8.230 nan 0.000 0.421 191 K N 0.748 121.217 120.400 0.115 0.000 2.113 191 K HA -0.123 4.198 4.320 0.000 0.000 0.208 191 K C 0.434 177.160 176.600 0.210 0.000 1.047 191 K CA 1.489 57.854 56.287 0.130 0.000 0.928 191 K CB 0.131 32.657 32.500 0.044 0.000 0.716 191 K HN 0.284 nan 8.250 nan 0.000 0.446 192 D N 0.628 121.267 120.400 0.398 0.000 2.359 192 D HA 0.059 4.699 4.640 0.000 0.000 0.230 192 D C 0.733 177.028 176.300 -0.009 0.000 1.118 192 D CA -0.086 53.967 54.000 0.088 0.000 0.844 192 D CB 0.936 41.706 40.800 -0.051 0.000 1.059 192 D HN -0.005 nan 8.370 nan 0.000 0.493 193 L N 3.595 124.822 121.223 0.006 0.000 2.450 193 L HA -0.106 4.234 4.340 0.000 0.000 0.224 193 L C 2.358 179.199 176.870 -0.048 0.000 1.149 193 L CA 0.568 55.403 54.840 -0.008 0.000 0.816 193 L CB -0.069 41.992 42.059 0.003 0.000 0.932 193 L HN 0.264 nan 8.230 nan 0.000 0.449 194 R N 0.031 120.483 120.500 -0.080 0.000 2.075 194 R HA 0.022 4.362 4.340 0.000 0.000 0.220 194 R C 2.052 178.268 176.300 -0.140 0.000 1.118 194 R CA 0.566 56.615 56.100 -0.085 0.000 0.986 194 R CB -0.274 29.984 30.300 -0.071 0.000 0.884 194 R HN 0.341 nan 8.270 nan 0.000 0.439 195 R N 0.875 121.215 120.500 -0.267 0.000 2.328 195 R HA 0.069 4.409 4.340 0.000 0.000 0.207 195 R C 1.788 177.871 176.300 -0.360 0.000 1.056 195 R CA 0.716 56.571 56.100 -0.408 0.000 1.016 195 R CB -0.059 29.771 30.300 -0.783 0.000 0.872 195 R HN 0.150 nan 8.270 nan 0.000 0.471 196 A N 1.056 123.750 122.820 -0.210 0.000 2.123 196 A HA 0.011 4.332 4.320 0.000 0.000 0.214 196 A C 0.615 178.178 177.584 -0.035 0.000 1.152 196 A CA 0.345 52.358 52.037 -0.041 0.000 0.728 196 A CB 0.131 19.147 19.000 0.025 0.000 0.814 196 A HN 0.004 nan 8.150 nan 0.000 0.464 197 R N -0.042 120.424 120.500 -0.058 0.000 2.459 197 R HA 0.486 4.827 4.340 0.000 0.000 0.281 197 R C 0.253 176.525 176.300 -0.047 0.000 1.050 197 R CA 0.072 56.147 56.100 -0.041 0.000 1.055 197 R CB -0.048 30.230 30.300 -0.036 0.000 1.045 197 R HN 0.202 nan 8.270 nan 0.000 0.495 198 A N 2.028 124.824 122.820 -0.041 0.000 2.547 198 A HA 0.070 4.390 4.320 0.000 0.000 0.269 198 A C 1.494 179.039 177.584 -0.065 0.000 1.041 198 A CA 0.842 52.846 52.037 -0.055 0.000 0.855 198 A CB -0.338 18.637 19.000 -0.042 0.000 0.934 198 A HN 0.858 nan 8.150 nan 0.000 0.521 199 A N 3.223 125.975 122.820 -0.112 0.000 1.940 199 A HA 0.123 4.443 4.320 0.000 0.000 0.219 199 A C 2.102 179.635 177.584 -0.085 0.000 1.176 199 A CA 1.989 53.951 52.037 -0.126 0.000 0.631 199 A CB -0.387 18.449 19.000 -0.273 0.000 0.814 199 A HN 1.833 nan 8.150 nan 0.000 0.446 200 A N -1.405 121.329 122.820 -0.143 0.000 2.307 200 A HA 0.255 4.575 4.320 0.000 0.000 0.218 200 A C 1.467 179.068 177.584 0.028 0.000 1.228 200 A CA 0.448 52.480 52.037 -0.008 0.000 0.857 200 A CB -0.032 18.937 19.000 -0.052 0.000 0.897 200 A HN 0.361 nan 8.150 nan 0.000 0.495 201 E N -0.354 119.849 120.200 0.005 0.000 2.447 201 E HA 0.181 4.531 4.350 0.000 0.000 0.204 201 E C -0.176 176.435 176.600 0.017 0.000 0.977 201 E CA 0.421 56.827 56.400 0.009 0.000 0.950 201 E CB 0.614 30.309 29.700 -0.007 0.000 0.975 201 E HN 0.423 nan 8.360 nan 0.000 0.496 202 S N -0.184 115.530 115.700 0.023 0.000 2.685 202 S HA 0.528 4.998 4.470 0.000 0.000 0.282 202 S C -0.201 174.419 174.600 0.034 0.000 1.159 202 S CA -0.687 57.526 58.200 0.022 0.000 0.833 202 S CB 1.739 64.943 63.200 0.008 0.000 1.151 202 S HN -0.015 nan 8.310 nan 0.000 0.485 203 I N 1.871 122.456 120.570 0.025 0.000 2.312 203 I HA 0.355 4.525 4.170 0.000 0.000 0.291 203 I C -0.935 175.191 176.117 0.016 0.000 1.031 203 I CA -0.073 61.243 61.300 0.026 0.000 1.293 203 I CB 0.392 38.403 38.000 0.018 0.000 1.403 203 I HN 0.382 nan 8.210 nan 0.000 0.484 204 I N 8.966 129.546 120.570 0.017 0.000 2.405 204 I HA 0.305 4.475 4.170 0.000 0.000 0.280 204 I C -2.365 173.748 176.117 -0.007 0.000 1.027 204 I CA -1.988 59.311 61.300 -0.001 0.000 1.161 204 I CB 1.266 39.259 38.000 -0.011 0.000 1.300 204 I HN 0.219 nan 8.210 nan 0.000 0.463 205 P HA 0.144 nan 4.420 nan 0.000 0.271 205 P C -0.274 177.012 177.300 -0.023 0.000 1.216 205 P CA 0.206 63.299 63.100 -0.011 0.000 0.771 205 P CB 1.020 32.714 31.700 -0.009 0.000 0.864 206 T N 0.458 114.997 114.554 -0.025 0.000 2.762 206 T HA 0.548 4.898 4.350 0.000 0.000 0.301 206 T C -0.538 174.146 174.700 -0.028 0.000 1.299 206 T CA -0.455 61.623 62.100 -0.036 0.000 1.005 206 T CB 0.654 69.488 68.868 -0.058 0.000 1.377 206 T HN 0.394 nan 8.240 nan 0.000 0.504 207 T N -0.362 114.175 114.554 -0.028 0.000 2.788 207 T HA 0.669 5.020 4.350 0.000 0.000 0.280 207 T C -0.063 174.621 174.700 -0.027 0.000 0.984 207 T CA -0.403 61.684 62.100 -0.021 0.000 0.972 207 T CB 1.228 70.088 68.868 -0.014 0.000 1.039 207 T HN 0.826 nan 8.240 nan 0.000 0.530 208 T N -0.993 113.549 114.554 -0.020 0.000 3.486 208 T HA 0.495 4.845 4.350 0.000 0.000 0.375 208 T C 0.481 175.171 174.700 -0.017 0.000 1.459 208 T CA -0.108 61.979 62.100 -0.022 0.000 1.151 208 T CB 0.607 69.465 68.868 -0.017 0.000 1.336 208 T HN 1.051 nan 8.240 nan 0.000 0.477 209 G N 1.636 110.425 108.800 -0.018 0.000 3.337 209 G HA2 0.458 4.418 3.960 0.000 0.000 0.246 209 G HA3 0.458 4.418 3.960 0.000 0.000 0.246 209 G C 1.483 176.368 174.900 -0.025 0.000 1.131 209 G CA 0.654 45.743 45.100 -0.019 0.000 0.773 209 G HN 1.015 nan 8.290 nan 0.000 0.544 210 A N 1.393 124.197 122.820 -0.027 0.000 1.892 210 A HA 0.102 4.422 4.320 0.000 0.000 0.218 210 A C 2.781 180.331 177.584 -0.057 0.000 1.188 210 A CA 2.367 54.380 52.037 -0.040 0.000 0.631 210 A CB -0.755 18.223 19.000 -0.037 0.000 0.822 210 A HN 0.755 nan 8.150 nan 0.000 0.447 211 A N -0.422 122.367 122.820 -0.052 0.000 1.877 211 A HA -0.184 4.136 4.320 0.000 0.000 0.216 211 A C 2.132 179.680 177.584 -0.061 0.000 1.186 211 A CA 1.904 53.904 52.037 -0.063 0.000 0.620 211 A CB -0.454 18.518 19.000 -0.046 0.000 0.822 211 A HN 0.567 nan 8.150 nan 0.000 0.443 212 K N -0.401 119.972 120.400 -0.045 0.000 2.097 212 K HA 0.034 4.354 4.320 0.000 0.000 0.205 212 K C 2.160 178.733 176.600 -0.045 0.000 1.050 212 K CA 0.913 57.175 56.287 -0.042 0.000 0.938 212 K CB -0.280 32.202 32.500 -0.029 0.000 0.718 212 K HN 0.429 nan 8.250 nan 0.000 0.442 213 A N 1.150 123.944 122.820 -0.043 0.000 2.070 213 A HA -0.094 4.226 4.320 0.000 0.000 0.220 213 A C 2.229 179.781 177.584 -0.054 0.000 1.159 213 A CA 1.020 53.033 52.037 -0.040 0.000 0.656 213 A CB -0.532 18.449 19.000 -0.032 0.000 0.800 213 A HN 0.060 nan 8.150 nan 0.000 0.453 214 V N -0.211 119.659 119.914 -0.073 0.000 2.469 214 V HA -0.290 3.830 4.120 0.000 0.000 0.251 214 V C 2.944 178.988 176.094 -0.083 0.000 1.064 214 V CA 1.785 64.029 62.300 -0.092 0.000 1.066 214 V CB -1.087 30.661 31.823 -0.125 0.000 0.667 214 V HN 0.619 nan 8.190 nan 0.000 0.461 215 A N -0.568 122.208 122.820 -0.073 0.000 2.125 215 A HA -0.123 4.197 4.320 0.000 0.000 0.219 215 A C 2.020 179.575 177.584 -0.050 0.000 1.156 215 A CA 1.331 53.329 52.037 -0.066 0.000 0.671 215 A CB -0.404 18.561 19.000 -0.057 0.000 0.794 215 A HN 0.442 nan 8.150 nan 0.000 0.459 216 L N -0.668 120.528 121.223 -0.045 0.000 2.156 216 L HA -0.088 4.252 4.340 0.000 0.000 0.208 216 L C 2.380 179.227 176.870 -0.038 0.000 1.095 216 L CA 1.884 56.703 54.840 -0.036 0.000 0.770 216 L CB -0.219 41.821 42.059 -0.031 0.000 0.914 216 L HN 0.450 nan 8.230 nan 0.000 0.439 217 V N -5.169 114.717 119.914 -0.046 0.000 3.645 217 V HA 0.281 4.401 4.120 0.000 0.000 0.275 217 V C 0.678 176.745 176.094 -0.046 0.000 1.356 217 V CA 0.018 62.291 62.300 -0.046 0.000 1.051 217 V CB 0.210 32.002 31.823 -0.053 0.000 0.828 217 V HN 0.088 nan 8.190 nan 0.000 0.441 218 L N 2.243 123.432 121.223 -0.056 0.000 2.502 218 L HA 0.427 4.767 4.340 0.000 0.000 0.249 218 L C -1.616 175.212 176.870 -0.070 0.000 1.446 218 L CA -1.211 53.593 54.840 -0.060 0.000 0.887 218 L CB 2.034 44.043 42.059 -0.084 0.000 1.126 218 L HN -0.000 nan 8.230 nan 0.000 0.509 219 P HA -0.225 nan 4.420 nan 0.000 0.218 219 P C 0.802 178.070 177.300 -0.054 0.000 1.146 219 P CA 1.408 64.483 63.100 -0.042 0.000 0.820 219 P CB 0.437 32.125 31.700 -0.020 0.000 0.778 220 E N -0.405 119.758 120.200 -0.062 0.000 2.338 220 E HA -0.034 4.316 4.350 0.000 0.000 0.197 220 E C 1.703 178.192 176.600 -0.186 0.000 1.007 220 E CA 0.468 56.823 56.400 -0.076 0.000 0.849 220 E CB -0.321 29.383 29.700 0.006 0.000 0.774 220 E HN 0.375 nan 8.360 nan 0.000 0.506 221 L N 0.843 121.935 121.223 -0.218 0.000 2.628 221 L HA 0.088 4.428 4.340 0.000 0.000 0.229 221 L C 0.911 177.704 176.870 -0.128 0.000 1.137 221 L CA -0.222 54.480 54.840 -0.231 0.000 0.909 221 L CB 0.026 41.937 42.059 -0.247 0.000 1.137 221 L HN -0.102 nan 8.230 nan 0.000 0.470 222 K N 1.515 121.860 120.400 -0.092 0.000 2.472 222 K HA 0.006 4.326 4.320 0.000 0.000 0.280 222 K C 1.140 177.710 176.600 -0.050 0.000 1.028 222 K CA 1.093 57.344 56.287 -0.060 0.000 1.045 222 K CB 0.519 32.993 32.500 -0.042 0.000 0.902 222 K HN 0.333 nan 8.250 nan 0.000 0.478 223 G N 4.049 112.824 108.800 -0.042 0.000 2.168 223 G HA2 -0.318 3.642 3.960 0.000 0.000 0.263 223 G HA3 -0.318 3.642 3.960 0.000 0.000 0.263 223 G C 0.753 175.633 174.900 -0.033 0.000 0.977 223 G CA 0.904 45.985 45.100 -0.032 0.000 0.659 223 G HN 0.723 nan 8.290 nan 0.000 0.533 224 K N -0.946 119.425 120.400 -0.048 0.000 2.354 224 K HA 0.416 4.736 4.320 0.000 0.000 0.194 224 K C 0.798 177.375 176.600 -0.039 0.000 1.045 224 K CA 0.222 56.483 56.287 -0.043 0.000 1.026 224 K CB 0.469 32.931 32.500 -0.063 0.000 0.866 224 K HN 0.387 nan 8.250 nan 0.000 0.530 225 L N 0.805 121.999 121.223 -0.047 0.000 2.354 225 L HA 0.410 4.750 4.340 0.000 0.000 0.269 225 L C -0.498 176.351 176.870 -0.034 0.000 1.005 225 L CA -0.984 53.831 54.840 -0.043 0.000 0.819 225 L CB 1.646 43.667 42.059 -0.064 0.000 1.311 225 L HN -0.025 nan 8.230 nan 0.000 0.423 226 N N 0.222 118.906 118.700 -0.026 0.000 2.525 226 N HA 0.810 5.550 4.740 0.000 0.000 0.270 226 N C -1.184 174.316 175.510 -0.016 0.000 1.321 226 N CA -0.124 52.914 53.050 -0.020 0.000 0.797 226 N CB 3.135 41.614 38.487 -0.014 0.000 1.529 226 N HN 0.781 nan 8.380 nan 0.000 0.491 227 G N -0.076 108.716 108.800 -0.013 0.000 2.495 227 G HA2 0.553 4.513 3.960 0.000 0.000 0.294 227 G HA3 0.553 4.513 3.960 0.000 0.000 0.294 227 G C -1.369 173.528 174.900 -0.005 0.000 1.397 227 G CA -0.493 44.603 45.100 -0.007 0.000 0.790 227 G HN 0.674 nan 8.290 nan 0.000 0.486 228 M N -1.189 118.412 119.600 0.002 0.000 2.843 228 M HA 0.927 5.407 4.480 0.000 0.000 0.273 228 M C -0.958 175.349 176.300 0.012 0.000 1.286 228 M CA -1.072 54.229 55.300 0.001 0.000 0.807 228 M CB 1.837 34.436 32.600 -0.001 0.000 1.684 228 M HN 1.626 nan 8.290 nan 0.000 0.458 229 A N 1.147 123.971 122.820 0.007 0.000 2.469 229 A HA 0.937 5.257 4.320 0.000 0.000 0.299 229 A C -1.322 176.271 177.584 0.016 0.000 1.098 229 A CA -0.922 51.127 52.037 0.020 0.000 0.737 229 A CB 2.160 21.159 19.000 -0.003 0.000 1.312 229 A HN 0.930 nan 8.150 nan 0.000 0.414 230 M N 2.679 122.301 119.600 0.036 0.000 2.060 230 M HA 0.309 4.789 4.480 0.000 0.000 0.275 230 M C -0.777 175.556 176.300 0.054 0.000 0.919 230 M CA -0.545 54.774 55.300 0.030 0.000 0.970 230 M CB 1.598 34.212 32.600 0.024 0.000 1.670 230 M HN 0.620 nan 8.290 nan 0.000 0.440 231 R N 2.317 122.845 120.500 0.047 0.000 2.340 231 R HA 0.567 4.907 4.340 0.000 0.000 0.300 231 R C -0.240 176.112 176.300 0.086 0.000 1.069 231 R CA -0.268 55.880 56.100 0.081 0.000 0.984 231 R CB 0.780 31.118 30.300 0.064 0.000 1.003 231 R HN 0.595 nan 8.270 nan 0.000 0.459 232 V N -0.061 119.909 119.914 0.093 0.000 3.126 232 V HA 0.505 4.625 4.120 0.000 0.000 0.314 232 V C -2.366 173.803 176.094 0.125 0.000 1.138 232 V CA -2.740 59.611 62.300 0.085 0.000 1.034 232 V CB 2.267 34.116 31.823 0.044 0.000 1.075 232 V HN 0.422 nan 8.190 nan 0.000 0.442 233 P HA 0.134 nan 4.420 nan 0.000 0.271 233 P C -0.072 177.269 177.300 0.069 0.000 1.601 233 P CA 0.680 63.924 63.100 0.240 0.000 0.856 233 P CB -0.973 30.827 31.700 0.167 0.000 1.820 234 T N -3.897 110.519 114.554 -0.230 0.000 2.887 234 T HA 0.422 4.772 4.350 0.000 0.000 0.288 234 T C -2.138 172.038 174.700 -0.873 0.000 1.021 234 T CA -2.475 59.418 62.100 -0.346 0.000 1.000 234 T CB 2.409 71.157 68.868 -0.199 0.000 1.034 234 T HN -0.168 nan 8.240 nan 0.000 0.467 235 P HA 0.107 nan 4.420 nan 0.000 0.227 235 P C -0.012 177.073 177.300 -0.357 0.000 1.161 235 P CA 0.558 63.308 63.100 -0.583 0.000 0.788 235 P CB 0.116 31.712 31.700 -0.172 0.000 0.822 236 N N -1.705 116.818 118.700 -0.296 0.000 2.935 236 N HA 0.330 5.070 4.740 0.000 0.000 0.248 236 N C -1.965 173.426 175.510 -0.199 0.000 1.276 236 N CA -0.323 52.601 53.050 -0.210 0.000 0.906 236 N CB 1.131 39.525 38.487 -0.155 0.000 1.564 236 N HN -0.270 nan 8.380 nan 0.000 0.500 237 V N 0.268 120.049 119.914 -0.220 0.000 3.313 237 V HA -0.046 4.074 4.120 0.000 0.000 0.477 237 V C -0.719 175.171 176.094 -0.341 0.000 0.682 237 V CA 0.232 62.397 62.300 -0.225 0.000 2.019 237 V CB -1.299 30.466 31.823 -0.097 0.000 2.473 237 V HN 0.842 nan 8.190 nan 0.000 0.500 238 S N 2.056 117.402 115.700 -0.590 0.000 2.732 238 S HA 0.943 5.413 4.470 0.000 0.000 0.293 238 S C -0.609 173.734 174.600 -0.428 0.000 1.159 238 S CA -0.285 57.514 58.200 -0.668 0.000 0.847 238 S CB 2.529 64.980 63.200 -1.249 0.000 1.169 238 S HN 1.852 nan 8.310 nan 0.000 0.501 239 V N 1.222 121.029 119.914 -0.179 0.000 2.777 239 V HA 0.614 4.734 4.120 0.000 0.000 0.306 239 V C -1.468 174.676 176.094 0.084 0.000 1.112 239 V CA -0.461 61.785 62.300 -0.091 0.000 0.917 239 V CB 1.800 33.259 31.823 -0.607 0.000 1.018 239 V HN 0.694 nan 8.190 nan 0.000 0.426 240 V N 5.085 125.082 119.914 0.137 0.000 2.481 240 V HA 0.525 4.645 4.120 0.000 0.000 0.286 240 V C -0.496 175.608 176.094 0.017 0.000 1.042 240 V CA -0.200 62.171 62.300 0.119 0.000 0.928 240 V CB 1.795 33.718 31.823 0.167 0.000 0.986 240 V HN 0.969 nan 8.190 nan 0.000 0.462 241 D N 4.262 124.678 120.400 0.027 0.000 2.440 241 D HA 0.385 5.025 4.640 0.000 0.000 0.252 241 D C -1.117 175.214 176.300 0.051 0.000 1.180 241 D CA -0.357 53.638 54.000 -0.009 0.000 0.894 241 D CB 1.426 42.199 40.800 -0.045 0.000 1.111 241 D HN 0.328 nan 8.370 nan 0.000 0.544 242 L N 4.260 125.546 121.223 0.105 0.000 2.307 242 L HA 0.618 4.959 4.340 0.000 0.000 0.284 242 L C -1.412 175.507 176.870 0.082 0.000 1.023 242 L CA -0.618 54.302 54.840 0.134 0.000 0.810 242 L CB 1.775 44.013 42.059 0.297 0.000 1.231 242 L HN 0.193 nan 8.230 nan 0.000 0.423 243 V N 5.277 125.223 119.914 0.054 0.000 2.378 243 V HA 0.896 5.016 4.120 0.000 0.000 0.288 243 V C -0.040 176.078 176.094 0.041 0.000 1.016 243 V CA -0.144 62.176 62.300 0.034 0.000 0.840 243 V CB 1.022 32.854 31.823 0.014 0.000 0.994 243 V HN 0.990 nan 8.190 nan 0.000 0.431 244 A N 4.045 126.893 122.820 0.047 0.000 2.454 244 A HA 0.868 5.188 4.320 0.000 0.000 0.302 244 A C -0.774 176.834 177.584 0.039 0.000 1.079 244 A CA -0.689 51.378 52.037 0.050 0.000 0.731 244 A CB 1.675 20.723 19.000 0.081 0.000 1.299 244 A HN 0.596 nan 8.150 nan 0.000 0.413 245 E N 1.079 121.302 120.200 0.038 0.000 2.146 245 E HA 0.442 4.792 4.350 0.000 0.000 0.282 245 E C -1.107 175.525 176.600 0.052 0.000 0.989 245 E CA -0.392 56.028 56.400 0.032 0.000 0.799 245 E CB 1.409 31.124 29.700 0.025 0.000 1.088 245 E HN 0.412 nan 8.360 nan 0.000 0.397 246 L N 2.517 123.768 121.223 0.047 0.000 2.375 246 L HA 0.221 4.561 4.340 0.000 0.000 0.268 246 L C 1.597 178.506 176.870 0.065 0.000 1.058 246 L CA 0.069 54.955 54.840 0.076 0.000 0.803 246 L CB 0.850 42.944 42.059 0.059 0.000 1.212 246 L HN 0.548 nan 8.230 nan 0.000 0.451 247 E N 0.403 120.656 120.200 0.089 0.000 2.051 247 E HA -0.060 4.290 4.350 0.000 0.000 0.189 247 E C 0.277 176.912 176.600 0.058 0.000 0.979 247 E CA 0.835 57.275 56.400 0.066 0.000 0.803 247 E CB 0.222 29.961 29.700 0.066 0.000 0.761 247 E HN 0.367 nan 8.360 nan 0.000 0.451 248 K N 1.701 122.152 120.400 0.086 0.000 2.118 248 K HA 0.062 4.382 4.320 0.000 0.000 0.264 248 K C -0.416 176.199 176.600 0.024 0.000 1.000 248 K CA -0.250 56.084 56.287 0.077 0.000 0.929 248 K CB 1.057 33.650 32.500 0.155 0.000 1.021 248 K HN -0.105 nan 8.250 nan 0.000 0.463 249 E N 2.456 122.659 120.200 0.006 0.000 2.338 249 E HA 0.200 4.550 4.350 0.000 0.000 0.272 249 E C -0.808 175.747 176.600 -0.076 0.000 1.029 249 E CA -0.676 55.705 56.400 -0.032 0.000 0.872 249 E CB 0.891 30.581 29.700 -0.017 0.000 1.015 249 E HN 0.405 nan 8.360 nan 0.000 0.417 250 V N 0.573 120.404 119.914 -0.139 0.000 3.182 250 V HA 0.721 4.841 4.120 0.000 0.000 0.308 250 V C -0.404 175.593 176.094 -0.162 0.000 1.240 250 V CA -0.341 61.826 62.300 -0.221 0.000 1.063 250 V CB 1.506 33.014 31.823 -0.526 0.000 1.076 250 V HN 0.830 nan 8.190 nan 0.000 0.446 251 T N -2.232 112.228 114.554 -0.156 0.000 2.930 251 T HA 0.617 4.967 4.350 0.000 0.000 0.290 251 T C 0.766 175.404 174.700 -0.104 0.000 1.052 251 T CA -0.007 62.035 62.100 -0.097 0.000 1.017 251 T CB 1.509 70.345 68.868 -0.054 0.000 1.137 251 T HN 0.804 nan 8.240 nan 0.000 0.511 252 V N 1.207 121.083 119.914 -0.064 0.000 2.332 252 V HA -0.140 3.981 4.120 0.000 0.000 0.248 252 V C 2.627 178.712 176.094 -0.015 0.000 1.055 252 V CA 2.178 64.451 62.300 -0.044 0.000 1.038 252 V CB -1.063 30.746 31.823 -0.024 0.000 0.651 252 V HN 0.926 nan 8.190 nan 0.000 0.450 253 E N 0.009 120.206 120.200 -0.005 0.000 2.110 253 E HA -0.193 4.157 4.350 0.000 0.000 0.193 253 E C 2.200 178.819 176.600 0.031 0.000 0.988 253 E CA 1.283 57.696 56.400 0.021 0.000 0.804 253 E CB -0.210 29.500 29.700 0.017 0.000 0.745 253 E HN 0.678 nan 8.360 nan 0.000 0.458 254 E N 0.057 120.261 120.200 0.008 0.000 2.072 254 E HA -0.119 4.231 4.350 0.000 0.000 0.191 254 E C 2.102 178.784 176.600 0.137 0.000 0.985 254 E CA 1.060 57.495 56.400 0.058 0.000 0.801 254 E CB 0.042 29.750 29.700 0.014 0.000 0.750 254 E HN 0.083 nan 8.360 nan 0.000 0.452 255 V N 1.790 121.702 119.914 -0.004 0.000 2.295 255 V HA -0.281 3.839 4.120 0.000 0.000 0.246 255 V C 1.841 178.039 176.094 0.174 0.000 1.049 255 V CA 1.957 64.307 62.300 0.084 0.000 1.024 255 V CB -0.633 31.149 31.823 -0.069 0.000 0.648 255 V HN 0.281 nan 8.190 nan 0.000 0.447 256 N N -0.015 118.759 118.700 0.124 0.000 2.166 256 N HA -0.139 4.601 4.740 0.000 0.000 0.186 256 N C 1.918 177.463 175.510 0.058 0.000 1.019 256 N CA 1.125 54.289 53.050 0.189 0.000 0.856 256 N CB -0.241 38.385 38.487 0.231 0.000 0.993 256 N HN 0.490 nan 8.380 nan 0.000 0.426 257 A N 1.157 123.999 122.820 0.035 0.000 1.902 257 A HA -0.021 4.299 4.320 0.000 0.000 0.217 257 A C 2.310 179.872 177.584 -0.037 0.000 1.181 257 A CA 1.637 53.651 52.037 -0.039 0.000 0.623 257 A CB -0.793 18.213 19.000 0.010 0.000 0.818 257 A HN 0.349 nan 8.150 nan 0.000 0.443 258 A N -0.234 122.630 122.820 0.073 0.000 1.902 258 A HA -0.049 4.271 4.320 0.000 0.000 0.217 258 A C 2.176 179.767 177.584 0.012 0.000 1.181 258 A CA 1.539 53.604 52.037 0.045 0.000 0.623 258 A CB -0.598 18.463 19.000 0.102 0.000 0.818 258 A HN 0.475 nan 8.150 nan 0.000 0.443 259 L N -0.768 120.488 121.223 0.054 0.000 2.056 259 L HA -0.164 4.176 4.340 0.000 0.000 0.207 259 L C 2.631 179.472 176.870 -0.049 0.000 1.078 259 L CA 1.878 56.759 54.840 0.069 0.000 0.749 259 L CB -0.399 41.764 42.059 0.173 0.000 0.901 259 L HN 0.458 nan 8.230 nan 0.000 0.433 260 K N 0.476 120.671 120.400 -0.342 0.000 2.097 260 K HA -0.155 4.165 4.320 0.000 0.000 0.205 260 K C 2.134 178.584 176.600 -0.250 0.000 1.050 260 K CA 1.170 57.091 56.287 -0.611 0.000 0.938 260 K CB -0.033 31.765 32.500 -1.170 0.000 0.718 260 K HN 0.252 nan 8.250 nan 0.000 0.442 261 A N 1.122 123.841 122.820 -0.168 0.000 1.902 261 A HA -0.098 4.222 4.320 0.000 0.000 0.217 261 A C 2.328 179.879 177.584 -0.055 0.000 1.181 261 A CA 1.835 53.816 52.037 -0.093 0.000 0.623 261 A CB -0.784 18.174 19.000 -0.070 0.000 0.818 261 A HN 0.475 nan 8.150 nan 0.000 0.443 262 A N -0.201 122.597 122.820 -0.037 0.000 1.898 262 A HA 0.205 4.525 4.320 0.000 0.000 0.216 262 A C 2.496 180.086 177.584 0.010 0.000 1.181 262 A CA 1.941 53.974 52.037 -0.007 0.000 0.620 262 A CB -1.005 18.004 19.000 0.015 0.000 0.819 262 A HN 1.067 nan 8.150 nan 0.000 0.442 263 A N 0.023 122.854 122.820 0.019 0.000 1.940 263 A HA -0.179 4.141 4.320 0.000 0.000 0.219 263 A C 1.817 179.419 177.584 0.029 0.000 1.176 263 A CA 1.654 53.720 52.037 0.049 0.000 0.631 263 A CB -0.438 18.621 19.000 0.098 0.000 0.814 263 A HN 0.659 nan 8.150 nan 0.000 0.446 264 E N -0.965 119.234 120.200 -0.001 0.000 2.474 264 E HA 0.182 4.532 4.350 0.000 0.000 0.194 264 E C 1.342 177.940 176.600 -0.004 0.000 1.041 264 E CA 0.191 56.590 56.400 -0.002 0.000 0.874 264 E CB 0.237 29.926 29.700 -0.019 0.000 0.914 264 E HN 0.563 nan 8.360 nan 0.000 0.498 265 G N 1.958 110.754 108.800 -0.006 0.000 3.306 265 G HA2 -0.076 3.884 3.960 0.000 0.000 0.202 265 G HA3 -0.076 3.884 3.960 0.000 0.000 0.202 265 G C 0.977 175.877 174.900 -0.001 0.000 1.673 265 G CA 0.195 45.291 45.100 -0.007 0.000 0.776 265 G HN 0.178 nan 8.290 nan 0.000 0.740 266 E N 0.138 120.335 120.200 -0.004 0.000 2.147 266 E HA -0.168 4.182 4.350 0.000 0.000 0.199 266 E C 1.790 178.391 176.600 0.002 0.000 1.005 266 E CA 1.301 57.699 56.400 -0.002 0.000 0.810 266 E CB -0.358 29.337 29.700 -0.007 0.000 0.736 266 E HN 0.321 nan 8.360 nan 0.000 0.460 267 L N 0.885 122.113 121.223 0.009 0.000 2.685 267 L HA 0.202 4.542 4.340 0.000 0.000 0.233 267 L C 0.806 177.691 176.870 0.025 0.000 1.173 267 L CA -0.455 54.395 54.840 0.017 0.000 0.961 267 L CB 0.016 42.093 42.059 0.031 0.000 1.217 267 L HN 0.023 nan 8.230 nan 0.000 0.478 268 K N 0.763 121.175 120.400 0.020 0.000 2.511 268 K HA 0.135 4.455 4.320 0.000 0.000 0.280 268 K C 1.292 177.906 176.600 0.022 0.000 1.008 268 K CA 1.143 57.445 56.287 0.024 0.000 1.050 268 K CB 0.339 32.849 32.500 0.017 0.000 0.889 268 K HN 0.247 nan 8.250 nan 0.000 0.484 269 G N 3.580 112.397 108.800 0.028 0.000 2.284 269 G HA2 -0.243 3.717 3.960 0.000 0.000 0.247 269 G HA3 -0.243 3.717 3.960 0.000 0.000 0.247 269 G C 0.592 175.506 174.900 0.024 0.000 1.012 269 G CA 0.267 45.379 45.100 0.020 0.000 0.618 269 G HN 0.529 nan 8.290 nan 0.000 0.521 270 I N -0.520 120.068 120.570 0.031 0.000 2.899 270 I HA 0.433 4.603 4.170 0.000 0.000 0.257 270 I C 0.984 177.139 176.117 0.064 0.000 1.115 270 I CA 0.427 61.748 61.300 0.035 0.000 1.451 270 I CB -0.575 37.436 38.000 0.018 0.000 1.251 270 I HN 0.259 nan 8.210 nan 0.000 0.456 271 L N 1.141 122.408 121.223 0.074 0.000 2.322 271 L HA 0.753 5.093 4.340 0.000 0.000 0.281 271 L C -0.247 176.694 176.870 0.118 0.000 1.014 271 L CA -0.225 54.680 54.840 0.109 0.000 0.815 271 L CB 1.311 43.440 42.059 0.118 0.000 1.247 271 L HN 0.142 nan 8.230 nan 0.000 0.421 272 A N 4.065 126.973 122.820 0.148 0.000 2.346 272 A HA 0.736 5.056 4.320 0.000 0.000 0.313 272 A C -1.940 175.785 177.584 0.236 0.000 1.140 272 A CA -0.461 51.678 52.037 0.170 0.000 0.826 272 A CB 1.101 20.198 19.000 0.162 0.000 1.332 272 A HN 0.747 nan 8.150 nan 0.000 0.457 273 Y N 0.225 120.575 120.300 0.083 0.000 2.386 273 Y HA 0.578 5.128 4.550 0.000 0.000 0.334 273 Y C -0.361 175.592 175.900 0.089 0.000 1.002 273 Y CA -0.220 57.925 58.100 0.074 0.000 1.068 273 Y CB 1.934 40.424 38.460 0.049 0.000 1.203 273 Y HN 0.761 nan 8.280 nan 0.000 0.443 274 S N 4.333 119.857 115.700 -0.292 0.000 2.532 274 S HA 0.409 4.879 4.470 0.000 0.000 0.299 274 S C -0.501 173.913 174.600 -0.309 0.000 1.105 274 S CA -0.582 57.521 58.200 -0.163 0.000 1.018 274 S CB 1.232 64.471 63.200 0.064 0.000 1.021 274 S HN 0.867 nan 8.310 nan 0.000 0.483 275 E N 2.252 122.356 120.200 -0.161 0.000 2.501 275 E HA 0.171 4.521 4.350 0.000 0.000 0.200 275 E C -0.307 176.273 176.600 -0.033 0.000 1.016 275 E CA -0.048 56.286 56.400 -0.109 0.000 0.921 275 E CB 0.567 30.260 29.700 -0.012 0.000 1.034 275 E HN 0.647 nan 8.360 nan 0.000 0.468 276 E N 2.390 122.581 120.200 -0.015 0.000 2.248 276 E HA 0.184 4.534 4.350 0.000 0.000 0.272 276 E C -2.281 174.339 176.600 0.034 0.000 1.008 276 E CA -2.092 54.309 56.400 0.002 0.000 0.856 276 E CB 1.270 30.959 29.700 -0.018 0.000 1.120 276 E HN -0.057 nan 8.360 nan 0.000 0.397 277 P HA 0.187 nan 4.420 nan 0.000 0.238 277 P C -0.601 176.732 177.300 0.054 0.000 1.794 277 P CA 0.146 63.279 63.100 0.055 0.000 1.088 277 P CB -0.024 31.695 31.700 0.032 0.000 1.923 278 L N 2.141 123.418 121.223 0.089 0.000 2.416 278 L HA 0.657 4.997 4.340 0.000 0.000 0.263 278 L C 0.990 177.892 176.870 0.053 0.000 1.065 278 L CA -1.264 53.582 54.840 0.010 0.000 0.798 278 L CB 1.394 43.392 42.059 -0.101 0.000 1.267 278 L HN 0.053 nan 8.230 nan 0.000 0.467 279 V N -3.177 116.672 119.914 -0.108 0.000 3.158 279 V HA 0.405 4.525 4.120 0.000 0.000 0.315 279 V C 0.889 176.716 176.094 -0.444 0.000 1.148 279 V CA -0.021 62.211 62.300 -0.113 0.000 1.042 279 V CB 1.406 33.214 31.823 -0.025 0.000 1.101 279 V HN 0.903 nan 8.190 nan 0.000 0.448 280 S N 0.373 115.847 115.700 -0.377 0.000 2.374 280 S HA -0.212 4.258 4.470 0.000 0.000 0.227 280 S C 1.812 176.274 174.600 -0.230 0.000 1.037 280 S CA 1.592 59.561 58.200 -0.385 0.000 1.024 280 S CB -0.702 62.497 63.200 -0.001 0.000 0.861 280 S HN 0.789 nan 8.310 nan 0.000 0.456 281 R N 1.716 122.117 120.500 -0.165 0.000 2.117 281 R HA -0.062 4.278 4.340 0.000 0.000 0.243 281 R C 1.634 177.824 176.300 -0.183 0.000 1.143 281 R CA 1.535 57.550 56.100 -0.142 0.000 0.968 281 R CB -1.191 29.043 30.300 -0.111 0.000 0.863 281 R HN 0.583 nan 8.270 nan 0.000 0.444 282 D N -0.583 119.658 120.400 -0.265 0.000 2.309 282 D HA -0.158 4.482 4.640 0.000 0.000 0.212 282 D C 1.101 177.082 176.300 -0.532 0.000 0.968 282 D CA 1.053 54.821 54.000 -0.386 0.000 0.882 282 D CB -0.093 40.418 40.800 -0.482 0.000 0.918 282 D HN 0.334 nan 8.370 nan 0.000 0.503 283 Y N -0.061 120.038 120.300 -0.335 0.000 2.457 283 Y HA 0.109 4.659 4.550 0.000 0.000 0.263 283 Y C 0.672 176.490 175.900 -0.136 0.000 1.164 283 Y CA -0.623 57.322 58.100 -0.259 0.000 1.274 283 Y CB -0.023 38.225 38.460 -0.353 0.000 1.097 283 Y HN -0.218 nan 8.280 nan 0.000 0.523 284 N N 0.754 119.435 118.700 -0.032 0.000 2.452 284 N HA 0.270 5.010 4.740 0.000 0.000 0.266 284 N C 0.984 176.527 175.510 0.056 0.000 1.209 284 N CA 1.538 54.598 53.050 0.017 0.000 0.929 284 N CB 0.439 38.899 38.487 -0.046 0.000 1.063 284 N HN 0.488 nan 8.380 nan 0.000 0.472 285 G N 1.427 110.311 108.800 0.140 0.000 2.195 285 G HA2 -0.254 3.707 3.960 0.000 0.000 0.224 285 G HA3 -0.254 3.707 3.960 0.000 0.000 0.224 285 G C 0.197 175.104 174.900 0.011 0.000 0.990 285 G CA 0.208 45.361 45.100 0.089 0.000 0.639 285 G HN 0.833 nan 8.290 nan 0.000 0.514 286 S N 0.840 116.557 115.700 0.030 0.000 2.537 286 S HA 0.442 4.912 4.470 0.000 0.000 0.286 286 S C 1.803 176.392 174.600 -0.018 0.000 1.299 286 S CA 1.363 59.576 58.200 0.023 0.000 1.067 286 S CB 0.904 64.190 63.200 0.143 0.000 0.864 286 S HN 1.241 nan 8.310 nan 0.000 0.494 287 T N 1.934 116.418 114.554 -0.117 0.000 3.060 287 T HA 0.171 4.521 4.350 0.000 0.000 0.249 287 T C 0.829 175.464 174.700 -0.109 0.000 1.079 287 T CA 0.334 62.271 62.100 -0.272 0.000 1.013 287 T CB -0.652 67.826 68.868 -0.651 0.000 0.975 287 T HN 0.630 nan 8.240 nan 0.000 0.518 288 V N -0.080 119.831 119.914 -0.005 0.000 3.319 288 V HA 0.477 4.597 4.120 0.000 0.000 0.303 288 V C 1.246 177.398 176.094 0.098 0.000 1.094 288 V CA -0.265 62.064 62.300 0.048 0.000 1.106 288 V CB 0.896 32.769 31.823 0.083 0.000 1.099 288 V HN 0.210 nan 8.190 nan 0.000 0.476 289 S N 0.226 115.985 115.700 0.098 0.000 2.478 289 S HA 0.193 4.663 4.470 0.000 0.000 0.222 289 S C 0.785 175.467 174.600 0.137 0.000 1.008 289 S CA 0.863 59.132 58.200 0.115 0.000 0.928 289 S CB 0.038 63.278 63.200 0.066 0.000 0.781 289 S HN 1.044 nan 8.310 nan 0.000 0.518 290 S N 0.611 116.399 115.700 0.147 0.000 2.563 290 S HA 0.456 4.926 4.470 0.000 0.000 0.279 290 S C -1.466 173.233 174.600 0.166 0.000 1.155 290 S CA -0.502 57.800 58.200 0.170 0.000 0.928 290 S CB 1.526 64.838 63.200 0.187 0.000 1.107 290 S HN 0.038 nan 8.310 nan 0.000 0.462 291 T N 5.564 120.212 114.554 0.157 0.000 2.864 291 T HA 0.401 4.751 4.350 0.000 0.000 0.299 291 T C -0.128 174.622 174.700 0.083 0.000 1.011 291 T CA -0.520 61.676 62.100 0.160 0.000 0.975 291 T CB 0.319 69.342 68.868 0.258 0.000 0.962 291 T HN 0.561 nan 8.240 nan 0.000 0.448 292 I N 3.006 123.596 120.570 0.032 0.000 2.668 292 I HA 0.051 4.221 4.170 0.000 0.000 0.285 292 I C 0.837 176.883 176.117 -0.120 0.000 1.168 292 I CA -0.141 61.099 61.300 -0.101 0.000 1.424 292 I CB -0.028 37.948 38.000 -0.041 0.000 1.377 292 I HN 0.698 nan 8.210 nan 0.000 0.560 293 D N 5.348 125.660 120.400 -0.148 0.000 2.494 293 D HA 0.398 5.038 4.640 0.000 0.000 0.217 293 D C 1.189 177.391 176.300 -0.163 0.000 1.153 293 D CA -0.129 53.828 54.000 -0.071 0.000 0.954 293 D CB 0.812 41.552 40.800 -0.101 0.000 1.034 293 D HN 0.626 nan 8.370 nan 0.000 0.518 294 A N 3.496 126.147 122.820 -0.282 0.000 1.986 294 A HA -0.175 4.145 4.320 0.000 0.000 0.220 294 A C 2.027 179.543 177.584 -0.112 0.000 1.171 294 A CA 0.972 52.853 52.037 -0.260 0.000 0.640 294 A CB -0.486 18.196 19.000 -0.530 0.000 0.811 294 A HN 0.686 nan 8.150 nan 0.000 0.451 295 L N -0.496 120.676 121.223 -0.084 0.000 2.362 295 L HA -0.103 4.237 4.340 0.000 0.000 0.219 295 L C 2.161 179.008 176.870 -0.039 0.000 1.134 295 L CA 1.148 55.965 54.840 -0.038 0.000 0.807 295 L CB -0.142 41.910 42.059 -0.012 0.000 0.927 295 L HN 0.300 nan 8.230 nan 0.000 0.447 296 S N -1.705 113.957 115.700 -0.064 0.000 2.548 296 S HA 0.025 4.495 4.470 0.000 0.000 0.215 296 S C 0.843 175.397 174.600 -0.077 0.000 0.976 296 S CA -0.038 58.117 58.200 -0.075 0.000 0.908 296 S CB 0.042 63.174 63.200 -0.114 0.000 0.781 296 S HN 0.319 nan 8.310 nan 0.000 0.519 297 T N 4.627 119.138 114.554 -0.072 0.000 2.902 297 T HA 0.353 4.703 4.350 0.000 0.000 0.301 297 T C -0.030 174.644 174.700 -0.044 0.000 1.012 297 T CA 0.405 62.469 62.100 -0.061 0.000 1.151 297 T CB 0.063 68.909 68.868 -0.037 0.000 0.946 297 T HN 0.414 nan 8.240 nan 0.000 0.542 298 M N 0.983 120.556 119.600 -0.045 0.000 2.569 298 M HA 0.870 5.350 4.480 0.000 0.000 0.279 298 M C -1.805 174.469 176.300 -0.043 0.000 1.253 298 M CA -1.187 54.090 55.300 -0.039 0.000 0.867 298 M CB 2.096 34.676 32.600 -0.035 0.000 1.727 298 M HN 0.221 nan 8.290 nan 0.000 0.467 299 V N 1.873 121.762 119.914 -0.042 0.000 2.888 299 V HA 0.632 4.752 4.120 0.000 0.000 0.309 299 V C -1.053 175.018 176.094 -0.038 0.000 1.114 299 V CA -0.535 61.736 62.300 -0.048 0.000 0.940 299 V CB 2.496 34.277 31.823 -0.070 0.000 1.021 299 V HN 0.838 nan 8.190 nan 0.000 0.426 300 I N 2.570 123.119 120.570 -0.034 0.000 2.498 300 I HA 0.481 4.651 4.170 0.000 0.000 0.290 300 I C -0.072 176.030 176.117 -0.026 0.000 1.032 300 I CA -0.440 60.844 61.300 -0.026 0.000 1.073 300 I CB 1.934 39.922 38.000 -0.020 0.000 1.251 300 I HN 0.681 nan 8.210 nan 0.000 0.426 301 D N 4.444 124.830 120.400 -0.024 0.000 2.983 301 D HA -0.210 4.430 4.640 0.000 0.000 0.225 301 D C 1.263 177.546 176.300 -0.029 0.000 1.174 301 D CA 1.667 55.654 54.000 -0.022 0.000 0.831 301 D CB -1.099 39.692 40.800 -0.016 0.000 1.104 301 D HN 1.146 nan 8.370 nan 0.000 0.421 302 G N -0.593 108.183 108.800 -0.041 0.000 2.186 302 G HA2 -0.426 3.534 3.960 0.000 0.000 0.266 302 G HA3 -0.426 3.534 3.960 0.000 0.000 0.266 302 G C 1.206 176.069 174.900 -0.062 0.000 0.982 302 G CA 1.272 46.337 45.100 -0.059 0.000 0.670 302 G HN 0.423 nan 8.290 nan 0.000 0.533 303 K N -1.341 119.033 120.400 -0.043 0.000 2.424 303 K HA 0.336 4.656 4.320 0.000 0.000 0.198 303 K C 1.134 177.720 176.600 -0.024 0.000 1.190 303 K CA 0.219 56.488 56.287 -0.031 0.000 0.935 303 K CB 0.315 32.807 32.500 -0.013 0.000 1.087 303 K HN 0.526 nan 8.250 nan 0.000 0.524 304 M N 1.822 121.408 119.600 -0.024 0.000 2.180 304 M HA 0.288 4.768 4.480 0.000 0.000 0.350 304 M C -1.175 175.109 176.300 -0.026 0.000 1.125 304 M CA -0.454 54.837 55.300 -0.015 0.000 1.031 304 M CB 1.550 34.144 32.600 -0.010 0.000 1.623 304 M HN -0.201 nan 8.290 nan 0.000 0.451 305 V N 5.128 125.033 119.914 -0.016 0.000 2.914 305 V HA 0.640 4.760 4.120 0.000 0.000 0.314 305 V C -1.517 174.575 176.094 -0.003 0.000 1.084 305 V CA -0.690 61.596 62.300 -0.022 0.000 0.963 305 V CB 2.457 34.260 31.823 -0.035 0.000 1.025 305 V HN 0.932 nan 8.190 nan 0.000 0.432 306 K N 4.062 124.451 120.400 -0.019 0.000 2.413 306 K HA 0.750 5.070 4.320 0.000 0.000 0.257 306 K C -2.076 174.492 176.600 -0.054 0.000 0.946 306 K CA -0.502 55.772 56.287 -0.023 0.000 0.823 306 K CB 1.988 34.467 32.500 -0.036 0.000 1.109 306 K HN 0.535 nan 8.250 nan 0.000 0.427 307 V N 4.372 124.247 119.914 -0.064 0.000 2.540 307 V HA 0.403 4.523 4.120 0.000 0.000 0.302 307 V C -0.696 175.237 176.094 -0.269 0.000 1.035 307 V CA -0.906 61.271 62.300 -0.205 0.000 0.873 307 V CB 1.852 33.484 31.823 -0.318 0.000 0.992 307 V HN 0.531 nan 8.190 nan 0.000 0.428 308 V N 3.494 123.214 119.914 -0.323 0.000 2.448 308 V HA 0.681 4.801 4.120 0.000 0.000 0.295 308 V C -0.053 175.782 176.094 -0.432 0.000 1.025 308 V CA -0.215 61.880 62.300 -0.342 0.000 0.859 308 V CB 1.853 33.474 31.823 -0.336 0.000 0.988 308 V HN 0.862 nan 8.190 nan 0.000 0.431 309 S N 4.015 119.490 115.700 -0.376 0.000 2.571 309 S HA 0.645 5.115 4.470 0.000 0.000 0.284 309 S C -1.316 173.188 174.600 -0.160 0.000 1.128 309 S CA -0.592 57.448 58.200 -0.266 0.000 0.970 309 S CB 0.820 63.928 63.200 -0.154 0.000 1.039 309 S HN 0.548 nan 8.310 nan 0.000 0.485 310 W N 3.911 125.104 121.300 -0.179 0.000 2.303 310 W HA 0.586 5.246 4.660 0.000 0.000 0.334 310 W C -0.436 176.084 176.519 0.002 0.000 1.197 310 W CA -0.307 56.874 57.345 -0.272 0.000 1.262 310 W CB 0.733 29.587 29.460 -1.010 0.000 1.153 310 W HN 0.671 nan 8.180 nan 0.000 0.596 311 Y N -0.370 119.994 120.300 0.107 0.000 2.436 311 Y HA 0.233 4.783 4.550 0.000 0.000 0.327 311 Y C -1.167 174.780 175.900 0.078 0.000 1.138 311 Y CA -2.131 56.020 58.100 0.086 0.000 1.042 311 Y CB 0.597 39.104 38.460 0.079 0.000 1.302 311 Y HN 0.346 nan 8.280 nan 0.000 0.439 312 D N 4.448 124.935 120.400 0.146 0.000 2.402 312 D HA 0.028 4.668 4.640 0.000 0.000 0.235 312 D C 0.662 177.030 176.300 0.114 0.000 1.226 312 D CA 0.068 54.109 54.000 0.068 0.000 0.918 312 D CB 0.468 41.346 40.800 0.130 0.000 1.043 312 D HN 0.844 nan 8.370 nan 0.000 0.506 313 N N 3.064 121.747 118.700 -0.029 0.000 2.503 313 N HA -0.200 4.540 4.740 0.000 0.000 0.189 313 N C 0.671 176.277 175.510 0.159 0.000 1.048 313 N CA 0.979 54.091 53.050 0.104 0.000 0.905 313 N CB 0.182 38.615 38.487 -0.089 0.000 0.951 313 N HN 0.580 nan 8.380 nan 0.000 0.446 314 E N 0.159 120.451 120.200 0.153 0.000 2.134 314 E HA 0.046 4.396 4.350 0.000 0.000 0.194 314 E C 1.619 178.316 176.600 0.162 0.000 0.937 314 E CA 0.814 57.319 56.400 0.175 0.000 0.874 314 E CB -0.054 29.783 29.700 0.229 0.000 0.853 314 E HN 0.237 nan 8.360 nan 0.000 0.471 315 T N 0.749 115.367 114.554 0.106 0.000 2.737 315 T HA -0.101 4.249 4.350 0.000 0.000 0.265 315 T C 1.904 176.723 174.700 0.197 0.000 1.038 315 T CA 1.279 63.428 62.100 0.081 0.000 1.144 315 T CB -0.615 68.249 68.868 -0.007 0.000 0.866 315 T HN 0.318 nan 8.240 nan 0.000 0.434 316 G N 0.027 108.933 108.800 0.177 0.000 2.433 316 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 316 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 316 G C 1.400 176.427 174.900 0.212 0.000 1.186 316 G CA 0.816 46.022 45.100 0.175 0.000 0.779 316 G HN 0.514 nan 8.290 nan 0.000 0.543 317 Y N 1.930 122.309 120.300 0.132 0.000 2.145 317 Y HA -0.146 4.405 4.550 0.000 0.000 0.286 317 Y C 3.185 179.134 175.900 0.081 0.000 1.145 317 Y CA 1.913 60.076 58.100 0.104 0.000 1.148 317 Y CB -0.228 38.300 38.460 0.113 0.000 0.981 317 Y HN 0.228 nan 8.280 nan 0.000 0.507 318 S N -0.684 115.130 115.700 0.190 0.000 2.383 318 S HA -0.229 4.241 4.470 0.000 0.000 0.229 318 S C 1.809 176.365 174.600 -0.075 0.000 1.030 318 S CA 1.362 59.592 58.200 0.051 0.000 1.002 318 S CB -0.546 62.689 63.200 0.058 0.000 0.829 318 S HN 0.612 nan 8.310 nan 0.000 0.467 319 H N 0.771 119.809 119.070 -0.055 0.000 2.421 319 H HA 0.063 4.619 4.556 0.000 0.000 0.298 319 H C 2.204 177.467 175.328 -0.109 0.000 1.087 319 H CA 1.005 57.012 56.048 -0.067 0.000 1.330 319 H CB 0.114 29.855 29.762 -0.036 0.000 1.388 319 H HN 0.160 nan 8.280 nan 0.000 0.526 320 R N 0.451 120.913 120.500 -0.064 0.000 2.115 320 R HA -0.051 4.289 4.340 0.000 0.000 0.226 320 R C 2.438 178.594 176.300 -0.241 0.000 1.100 320 R CA 0.334 56.337 56.100 -0.163 0.000 0.980 320 R CB -0.765 29.397 30.300 -0.230 0.000 0.875 320 R HN 0.172 nan 8.270 nan 0.000 0.445 321 V N 0.598 120.324 119.914 -0.314 0.000 2.295 321 V HA -0.192 3.928 4.120 0.000 0.000 0.246 321 V C 2.522 178.519 176.094 -0.163 0.000 1.049 321 V CA 1.543 63.690 62.300 -0.255 0.000 1.024 321 V CB -0.438 31.262 31.823 -0.205 0.000 0.648 321 V HN 0.003 nan 8.190 nan 0.000 0.447 322 V N 0.188 120.010 119.914 -0.153 0.000 2.343 322 V HA -0.243 3.877 4.120 0.000 0.000 0.247 322 V C 2.278 178.312 176.094 -0.100 0.000 1.051 322 V CA 2.102 64.320 62.300 -0.135 0.000 1.036 322 V CB -0.735 30.980 31.823 -0.180 0.000 0.654 322 V HN 0.562 nan 8.190 nan 0.000 0.451 323 D N -0.006 120.343 120.400 -0.085 0.000 2.117 323 D HA -0.156 4.484 4.640 0.000 0.000 0.197 323 D C 1.981 178.258 176.300 -0.039 0.000 0.987 323 D CA 1.180 55.152 54.000 -0.046 0.000 0.829 323 D CB -0.302 40.475 40.800 -0.039 0.000 0.961 323 D HN 0.358 nan 8.370 nan 0.000 0.460 324 L N 0.908 122.078 121.223 -0.087 0.000 2.083 324 L HA -0.038 4.302 4.340 0.000 0.000 0.209 324 L C 2.089 178.918 176.870 -0.069 0.000 1.083 324 L CA 1.600 56.387 54.840 -0.089 0.000 0.752 324 L CB -0.773 41.198 42.059 -0.146 0.000 0.899 324 L HN -0.037 nan 8.230 nan 0.000 0.433 325 A N -0.486 122.281 122.820 -0.087 0.000 1.902 325 A HA -0.070 4.250 4.320 0.000 0.000 0.217 325 A C 2.452 179.994 177.584 -0.069 0.000 1.181 325 A CA 1.730 53.712 52.037 -0.092 0.000 0.623 325 A CB -1.112 17.829 19.000 -0.097 0.000 0.818 325 A HN 0.560 nan 8.150 nan 0.000 0.443 326 A N -1.589 121.205 122.820 -0.044 0.000 1.898 326 A HA -0.085 4.235 4.320 0.000 0.000 0.216 326 A C 2.136 179.709 177.584 -0.018 0.000 1.181 326 A CA 1.613 53.631 52.037 -0.032 0.000 0.620 326 A CB -0.807 18.182 19.000 -0.018 0.000 0.819 326 A HN 0.696 nan 8.150 nan 0.000 0.442 327 Y N 0.528 120.765 120.300 -0.105 0.000 2.114 327 Y HA -0.204 4.346 4.550 0.000 0.000 0.284 327 Y C 2.052 177.874 175.900 -0.130 0.000 1.143 327 Y CA 1.915 59.954 58.100 -0.101 0.000 1.135 327 Y CB -0.260 38.128 38.460 -0.119 0.000 0.980 327 Y HN 0.266 nan 8.280 nan 0.000 0.499 328 I N -0.080 120.402 120.570 -0.146 0.000 2.226 328 I HA -0.354 3.816 4.170 0.000 0.000 0.245 328 I C 2.638 178.676 176.117 -0.132 0.000 1.100 328 I CA 1.234 62.354 61.300 -0.300 0.000 1.374 328 I CB -0.759 37.030 38.000 -0.352 0.000 1.057 328 I HN 0.357 nan 8.210 nan 0.000 0.413 329 A N 0.767 123.525 122.820 -0.104 0.000 1.902 329 A HA -0.236 4.084 4.320 0.000 0.000 0.217 329 A C 2.465 180.003 177.584 -0.077 0.000 1.181 329 A CA 2.144 54.141 52.037 -0.067 0.000 0.623 329 A CB -0.881 18.083 19.000 -0.060 0.000 0.818 329 A HN 0.534 nan 8.150 nan 0.000 0.443 330 S N -0.784 114.841 115.700 -0.125 0.000 2.469 330 S HA -0.083 4.387 4.470 0.000 0.000 0.238 330 S C 1.442 175.959 174.600 -0.139 0.000 0.998 330 S CA 1.278 59.397 58.200 -0.135 0.000 0.957 330 S CB -0.163 62.933 63.200 -0.174 0.000 0.764 330 S HN 0.411 nan 8.310 nan 0.000 0.514 331 K N 1.507 121.825 120.400 -0.136 0.000 2.404 331 K HA 0.300 4.620 4.320 0.000 0.000 0.194 331 K C 0.947 177.544 176.600 -0.005 0.000 1.023 331 K CA 0.584 56.833 56.287 -0.064 0.000 1.094 331 K CB -0.196 32.325 32.500 0.035 0.000 0.841 331 K HN 0.609 nan 8.250 nan 0.000 0.523 332 G N 1.601 110.397 108.800 -0.006 0.000 3.039 332 G HA2 -0.157 3.803 3.960 0.000 0.000 0.686 332 G HA3 -0.157 3.803 3.960 0.000 0.000 0.686 332 G C -0.839 174.082 174.900 0.036 0.000 1.066 332 G CA -0.842 44.263 45.100 0.007 0.000 0.774 332 G HN -0.026 nan 8.290 nan 0.000 0.591 333 L N 0.000 121.240 121.223 0.029 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 42.078 42.059 0.032 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502