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 3hax_1_A DATA FIRST_RESID 11 DATA SEQUENCE RILPADIKRE VLIKDENAET NPDWGFPPEK RPIEMHIQFG VINLDKPPGP DATA SEQUENCE TSHEVVAWIK KILNLEKAGH GGTLDPKVSG VLPVALEKAT RVVQALLPAG DATA SEQUENCE KEYVALMHLH GDVPEDKIIQ VMKEFEGEII QRPPLRSAVK RRLRTRKVYY DATA SEQUENCE IEVLEIEGRD VLFRVGVEAG TYIRSLIHHI GLALGVGAHM SELRRTRSGP DATA SEQUENCE FKEDETLITL HDLVDYYYFW KEDGIEEYFR KAIQPMEKAV EHLPKVWIKD DATA SEQUENCE SAVAAVTHGA DLAVPGIAKL HAGIKRGDLV AIMTLKDELV ALGKAMMTSQ DATA SEQUENCE EMLEKTKGIA VDVEKVFMPR DWYPKLWEK 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 175.875 176.300 -0.708 0.000 0.893 11 R CA 0.000 55.552 56.100 -0.913 0.000 0.921 11 R CB 0.000 30.025 30.300 -0.458 0.000 0.687 12 I N -1.569 118.798 120.570 -0.337 0.000 2.647 12 I HA 0.684 4.854 4.170 -0.000 0.000 0.295 12 I C -0.856 175.282 176.117 0.034 0.000 1.078 12 I CA -1.642 59.592 61.300 -0.110 0.000 1.048 12 I CB 1.801 39.755 38.000 -0.077 0.000 1.239 12 I HN -0.168 nan 8.210 nan 0.000 0.421 13 L N 5.095 126.317 121.223 -0.002 0.000 2.365 13 L HA 0.585 4.925 4.340 -0.000 0.000 0.267 13 L C -1.630 175.120 176.870 -0.201 0.000 1.033 13 L CA -1.456 53.274 54.840 -0.183 0.000 0.802 13 L CB 0.577 42.551 42.059 -0.141 0.000 1.267 13 L HN 0.405 nan 8.230 nan 0.000 0.457 14 P HA -0.156 nan 4.420 nan 0.000 0.221 14 P C 0.929 178.186 177.300 -0.071 0.000 1.145 14 P CA 1.143 64.155 63.100 -0.147 0.000 0.795 14 P CB 0.157 31.777 31.700 -0.132 0.000 0.775 15 A N -0.598 122.184 122.820 -0.063 0.000 2.119 15 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 15 A C 1.710 179.278 177.584 -0.027 0.000 1.152 15 A CA 1.292 53.323 52.037 -0.011 0.000 0.708 15 A CB -0.711 18.273 19.000 -0.026 0.000 0.805 15 A HN 0.077 nan 8.150 nan 0.000 0.460 16 D N -0.302 120.071 120.400 -0.045 0.000 2.346 16 D HA 0.119 4.759 4.640 -0.000 0.000 0.206 16 D C 0.393 176.670 176.300 -0.039 0.000 1.001 16 D CA 0.230 54.206 54.000 -0.041 0.000 0.871 16 D CB 0.045 40.818 40.800 -0.045 0.000 0.943 16 D HN 0.437 nan 8.370 nan 0.000 0.518 17 I N 1.752 122.295 120.570 -0.044 0.000 2.517 17 I HA 0.013 4.183 4.170 -0.000 0.000 0.285 17 I C 0.670 176.753 176.117 -0.057 0.000 1.106 17 I CA 0.151 61.425 61.300 -0.043 0.000 1.402 17 I CB 0.476 38.452 38.000 -0.039 0.000 1.399 17 I HN -0.427 nan 8.210 nan 0.000 0.535 18 K N 6.730 127.100 120.400 -0.050 0.000 2.098 18 K HA 0.522 4.842 4.320 -0.000 0.000 0.258 18 K C -0.486 176.068 176.600 -0.077 0.000 0.973 18 K CA -0.824 55.425 56.287 -0.064 0.000 0.898 18 K CB 1.136 33.621 32.500 -0.026 0.000 1.057 18 K HN 0.483 nan 8.250 nan 0.000 0.447 19 R N 1.631 122.046 120.500 -0.142 0.000 2.732 19 R HA 0.255 4.595 4.340 -0.000 0.000 0.278 19 R C -0.424 175.918 176.300 0.071 0.000 0.976 19 R CA -0.840 55.198 56.100 -0.102 0.000 0.963 19 R CB 1.082 31.197 30.300 -0.308 0.000 1.150 19 R HN 0.671 nan 8.270 nan 0.000 0.478 20 E N 1.431 121.697 120.200 0.110 0.000 2.354 20 E HA 0.162 4.512 4.350 -0.000 0.000 0.269 20 E C -0.722 176.019 176.600 0.235 0.000 1.036 20 E CA -0.548 55.935 56.400 0.138 0.000 0.876 20 E CB 1.269 31.016 29.700 0.078 0.000 1.009 20 E HN 0.237 nan 8.360 nan 0.000 0.416 21 V N 5.944 125.960 119.914 0.170 0.000 2.432 21 V HA 0.171 4.291 4.120 -0.000 0.000 0.271 21 V C 0.137 176.266 176.094 0.059 0.000 1.046 21 V CA -0.332 62.034 62.300 0.109 0.000 0.945 21 V CB 0.679 32.463 31.823 -0.065 0.000 0.992 21 V HN 0.553 nan 8.190 nan 0.000 0.471 22 L N 6.071 127.343 121.223 0.082 0.000 2.272 22 L HA 0.505 4.845 4.340 -0.000 0.000 0.289 22 L C -0.348 176.543 176.870 0.036 0.000 1.032 22 L CA -0.526 54.347 54.840 0.055 0.000 0.810 22 L CB 1.257 43.358 42.059 0.069 0.000 1.205 22 L HN 0.403 nan 8.230 nan 0.000 0.422 23 I N 3.519 124.094 120.570 0.009 0.000 2.325 23 I HA 0.136 4.306 4.170 -0.000 0.000 0.291 23 I C 0.822 176.947 176.117 0.014 0.000 1.019 23 I CA 0.135 61.434 61.300 -0.003 0.000 1.302 23 I CB 1.227 39.212 38.000 -0.025 0.000 1.401 23 I HN 0.773 nan 8.210 nan 0.000 0.485 24 K N 3.348 123.763 120.400 0.024 0.000 2.190 24 K HA 0.016 4.336 4.320 -0.000 0.000 0.202 24 K C -0.018 176.594 176.600 0.019 0.000 1.045 24 K CA 0.605 56.908 56.287 0.026 0.000 0.976 24 K CB 0.479 33.001 32.500 0.038 0.000 0.849 24 K HN 0.549 nan 8.250 nan 0.000 0.468 25 D N 0.645 121.056 120.400 0.019 0.000 2.462 25 D HA 0.099 4.739 4.640 -0.000 0.000 0.245 25 D C -0.333 175.969 176.300 0.002 0.000 1.122 25 D CA -0.153 53.855 54.000 0.014 0.000 0.864 25 D CB 1.711 42.525 40.800 0.023 0.000 1.098 25 D HN 0.031 nan 8.370 nan 0.000 0.541 26 E N 1.568 121.766 120.200 -0.004 0.000 2.208 26 E HA -0.024 4.326 4.350 -0.000 0.000 0.193 26 E C 1.012 177.604 176.600 -0.013 0.000 0.988 26 E CA 0.664 57.055 56.400 -0.015 0.000 0.828 26 E CB 0.125 29.816 29.700 -0.015 0.000 0.763 26 E HN 0.351 nan 8.360 nan 0.000 0.478 27 N N 0.683 119.380 118.700 -0.004 0.000 2.412 27 N HA 0.079 4.819 4.740 -0.000 0.000 0.184 27 N C -0.070 175.442 175.510 0.005 0.000 1.101 27 N CA 0.432 53.482 53.050 -0.001 0.000 0.881 27 N CB 0.248 38.737 38.487 0.004 0.000 0.969 27 N HN 0.073 nan 8.380 nan 0.000 0.459 28 A N 1.918 124.744 122.820 0.009 0.000 2.451 28 A HA 0.200 4.520 4.320 -0.000 0.000 0.266 28 A C 0.508 178.101 177.584 0.015 0.000 1.119 28 A CA -0.148 51.903 52.037 0.023 0.000 0.786 28 A CB -0.005 19.015 19.000 0.033 0.000 1.061 28 A HN 0.333 nan 8.150 nan 0.000 0.503 29 E N 1.327 121.541 120.200 0.024 0.000 2.359 29 E HA 0.657 5.007 4.350 -0.000 0.000 0.266 29 E C -0.858 175.767 176.600 0.042 0.000 0.920 29 E CA -0.843 55.565 56.400 0.014 0.000 0.788 29 E CB 1.617 31.312 29.700 -0.009 0.000 1.279 29 E HN 0.342 nan 8.360 nan 0.000 0.438 30 T N 0.558 115.132 114.554 0.034 0.000 2.855 30 T HA 0.209 4.559 4.350 -0.000 0.000 0.281 30 T C -0.656 174.029 174.700 -0.024 0.000 1.007 30 T CA -0.819 61.326 62.100 0.074 0.000 1.009 30 T CB 0.903 69.846 68.868 0.124 0.000 0.983 30 T HN 0.470 nan 8.240 nan 0.000 0.455 31 N N 4.576 123.228 118.700 -0.080 0.000 2.408 31 N HA 0.251 4.991 4.740 -0.000 0.000 0.257 31 N C -1.523 173.777 175.510 -0.351 0.000 1.064 31 N CA -2.056 50.762 53.050 -0.387 0.000 0.952 31 N CB 1.785 39.651 38.487 -1.035 0.000 1.093 31 N HN 0.426 nan 8.380 nan 0.000 0.490 32 P HA -0.073 nan 4.420 nan 0.000 0.225 32 P C 0.147 177.262 177.300 -0.309 0.000 1.148 32 P CA 0.934 63.891 63.100 -0.239 0.000 0.779 32 P CB 0.543 32.128 31.700 -0.192 0.000 0.780 33 D N -1.691 118.442 120.400 -0.446 0.000 2.317 33 D HA -0.043 4.597 4.640 -0.000 0.000 0.211 33 D C 0.604 176.710 176.300 -0.322 0.000 0.966 33 D CA 0.715 54.468 54.000 -0.412 0.000 0.876 33 D CB -0.047 40.482 40.800 -0.452 0.000 0.927 33 D HN 0.228 nan 8.370 nan 0.000 0.519 34 W N 0.941 122.022 121.300 -0.364 0.000 2.516 34 W HA 0.525 5.185 4.660 0.000 0.000 0.343 34 W C 1.095 177.106 176.519 -0.845 0.000 1.094 34 W CA -0.947 56.029 57.345 -0.615 0.000 1.250 34 W CB 0.323 29.387 29.460 -0.661 0.000 1.308 34 W HN 0.014 nan 8.180 nan 0.000 0.588 35 G N 0.956 109.296 108.800 -0.767 0.000 2.829 35 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.628 35 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.628 35 G C -1.645 172.756 174.900 -0.832 0.000 1.412 35 G CA -0.979 43.786 45.100 -0.557 0.000 0.864 35 G HN 0.332 nan 8.290 nan 0.000 0.544 36 F N 1.139 120.689 119.950 -0.667 0.000 2.691 36 F HA 0.453 4.980 4.527 -0.000 0.000 0.371 36 F C -1.966 173.646 175.800 -0.312 0.000 1.159 36 F CA -1.524 56.052 58.000 -0.707 0.000 1.174 36 F CB 2.257 40.474 39.000 -1.306 0.000 1.419 36 F HN 0.235 nan 8.300 nan 0.000 0.514 37 P HA 0.109 nan 4.420 nan 0.000 0.269 37 P C -1.979 175.364 177.300 0.071 0.000 1.215 37 P CA -1.102 62.036 63.100 0.063 0.000 0.780 37 P CB 0.531 32.248 31.700 0.028 0.000 0.898 38 P HA -0.262 nan 4.420 nan 0.000 0.220 38 P C 0.990 178.313 177.300 0.038 0.000 1.155 38 P CA 1.818 64.986 63.100 0.113 0.000 0.880 38 P CB -0.133 31.633 31.700 0.111 0.000 0.790 39 E N -0.986 119.218 120.200 0.007 0.000 2.204 39 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 39 E C 1.622 178.204 176.600 -0.030 0.000 0.989 39 E CA 1.073 57.454 56.400 -0.032 0.000 0.824 39 E CB -0.514 29.168 29.700 -0.030 0.000 0.756 39 E HN 0.138 nan 8.360 nan 0.000 0.477 40 K N 0.207 120.604 120.400 -0.005 0.000 2.404 40 K HA 0.167 4.487 4.320 -0.000 0.000 0.194 40 K C -0.212 176.453 176.600 0.109 0.000 1.023 40 K CA 0.006 56.301 56.287 0.013 0.000 1.094 40 K CB 0.377 32.843 32.500 -0.056 0.000 0.841 40 K HN -0.055 nan 8.250 nan 0.000 0.523 41 R N 1.538 122.092 120.500 0.091 0.000 2.316 41 R HA 0.149 4.489 4.340 -0.000 0.000 0.314 41 R C -2.303 174.031 176.300 0.057 0.000 1.069 41 R CA -1.731 54.430 56.100 0.103 0.000 0.959 41 R CB 0.234 30.628 30.300 0.156 0.000 0.987 41 R HN -0.055 nan 8.270 nan 0.000 0.446 42 P HA -0.055 nan 4.420 nan 0.000 0.269 42 P C 0.716 178.051 177.300 0.058 0.000 1.215 42 P CA -0.218 62.910 63.100 0.048 0.000 0.780 42 P CB 0.517 32.253 31.700 0.059 0.000 0.898 43 I N 2.224 122.800 120.570 0.010 0.000 2.185 43 I HA -0.313 3.857 4.170 -0.000 0.000 0.246 43 I C 1.612 177.745 176.117 0.028 0.000 1.088 43 I CA 2.009 63.272 61.300 -0.061 0.000 1.347 43 I CB -0.518 37.291 38.000 -0.318 0.000 1.041 43 I HN 0.355 nan 8.210 nan 0.000 0.415 44 E N -0.305 119.967 120.200 0.120 0.000 2.110 44 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 44 E C 2.230 178.922 176.600 0.154 0.000 0.988 44 E CA 1.768 58.279 56.400 0.186 0.000 0.804 44 E CB -0.453 29.378 29.700 0.217 0.000 0.745 44 E HN 0.583 nan 8.360 nan 0.000 0.458 45 M N -0.223 119.472 119.600 0.159 0.000 2.200 45 M HA -0.164 4.316 4.480 -0.000 0.000 0.265 45 M C 2.276 178.777 176.300 0.334 0.000 1.066 45 M CA 1.503 56.947 55.300 0.240 0.000 1.127 45 M CB -0.088 32.606 32.600 0.158 0.000 1.379 45 M HN 0.255 nan 8.290 nan 0.000 0.420 46 H N 0.412 119.562 119.070 0.134 0.000 2.352 46 H HA -0.153 4.403 4.556 0.000 0.000 0.299 46 H C 1.830 177.201 175.328 0.072 0.000 1.097 46 H CA 2.196 58.306 56.048 0.103 0.000 1.311 46 H CB -0.042 29.715 29.762 -0.009 0.000 1.377 46 H HN 0.444 nan 8.280 nan 0.000 0.504 47 I N 0.941 121.491 120.570 -0.033 0.000 2.252 47 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 47 I C 2.701 178.768 176.117 -0.084 0.000 1.102 47 I CA 0.852 62.099 61.300 -0.088 0.000 1.385 47 I CB -0.293 37.748 38.000 0.068 0.000 1.064 47 I HN 0.256 nan 8.210 nan 0.000 0.414 48 Q N 0.347 120.100 119.800 -0.077 0.000 2.181 48 Q HA -0.129 4.211 4.340 -0.000 0.000 0.205 48 Q C 0.888 176.578 176.000 -0.517 0.000 0.980 48 Q CA 1.603 57.221 55.803 -0.309 0.000 0.862 48 Q CB -0.156 28.332 28.738 -0.417 0.000 0.905 48 Q HN 0.495 nan 8.270 nan 0.000 0.429 49 F N -0.279 119.685 119.950 0.024 0.000 2.928 49 F HA 0.431 4.958 4.527 -0.000 0.000 0.337 49 F C 0.838 176.604 175.800 -0.056 0.000 1.259 49 F CA -0.549 57.468 58.000 0.027 0.000 1.267 49 F CB 0.686 39.758 39.000 0.120 0.000 0.986 49 F HN -0.205 nan 8.300 nan 0.000 0.507 50 G N -0.020 108.758 108.800 -0.037 0.000 2.454 50 G HA2 0.687 4.647 3.960 -0.000 0.000 0.329 50 G HA3 0.687 4.647 3.960 -0.000 0.000 0.329 50 G C -1.524 173.329 174.900 -0.079 0.000 1.177 50 G CA -0.791 44.219 45.100 -0.149 0.000 0.951 50 G HN -0.054 nan 8.290 nan 0.000 0.485 51 V N 1.195 121.075 119.914 -0.058 0.000 2.686 51 V HA 0.388 4.508 4.120 -0.000 0.000 0.306 51 V C -0.382 175.676 176.094 -0.060 0.000 1.065 51 V CA -0.568 61.709 62.300 -0.038 0.000 0.894 51 V CB 1.724 33.587 31.823 0.067 0.000 1.004 51 V HN 0.666 nan 8.190 nan 0.000 0.424 52 I N 3.358 123.857 120.570 -0.117 0.000 2.331 52 I HA 0.322 4.492 4.170 -0.000 0.000 0.292 52 I C 0.710 176.711 176.117 -0.194 0.000 0.998 52 I CA -0.043 61.195 61.300 -0.103 0.000 1.267 52 I CB 0.902 38.859 38.000 -0.071 0.000 1.386 52 I HN 0.688 nan 8.210 nan 0.000 0.476 53 N N 7.095 125.730 118.700 -0.108 0.000 2.739 53 N HA 0.170 4.910 4.740 -0.000 0.000 0.266 53 N C -0.816 174.655 175.510 -0.065 0.000 1.168 53 N CA -0.557 52.418 53.050 -0.126 0.000 1.055 53 N CB 0.421 38.978 38.487 0.117 0.000 1.393 53 N HN 0.414 nan 8.380 nan 0.000 0.514 54 L N 2.530 123.689 121.223 -0.107 0.000 2.326 54 L HA 0.199 4.539 4.340 -0.000 0.000 0.278 54 L C -0.054 176.790 176.870 -0.043 0.000 1.092 54 L CA -0.218 54.590 54.840 -0.053 0.000 0.810 54 L CB 1.073 43.098 42.059 -0.057 0.000 1.153 54 L HN 0.306 nan 8.230 nan 0.000 0.439 55 D N 5.086 125.481 120.400 -0.009 0.000 2.468 55 D HA 0.055 4.695 4.640 -0.000 0.000 0.218 55 D C -0.173 176.128 176.300 0.002 0.000 1.155 55 D CA -0.175 53.824 54.000 -0.003 0.000 0.924 55 D CB 0.280 41.091 40.800 0.018 0.000 1.029 55 D HN 0.405 nan 8.370 nan 0.000 0.515 56 K N 4.386 124.772 120.400 -0.024 0.000 2.451 56 K HA 0.117 4.437 4.320 -0.000 0.000 0.280 56 K C -2.281 174.320 176.600 0.003 0.000 1.020 56 K CA -0.993 55.277 56.287 -0.027 0.000 1.008 56 K CB 0.656 33.110 32.500 -0.076 0.000 0.917 56 K HN 0.254 nan 8.250 nan 0.000 0.478 57 P HA 0.265 nan 4.420 nan 0.000 0.281 57 P C -2.739 174.578 177.300 0.028 0.000 1.249 57 P CA -2.016 61.117 63.100 0.055 0.000 0.810 57 P CB 0.537 32.306 31.700 0.115 0.000 1.008 58 P HA 0.280 nan 4.420 nan 0.000 0.271 58 P C 0.815 178.134 177.300 0.031 0.000 1.216 58 P CA 0.769 63.879 63.100 0.016 0.000 0.776 58 P CB 0.298 32.009 31.700 0.019 0.000 0.881 59 G N 2.880 111.688 108.800 0.012 0.000 1.801 59 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.203 59 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.203 59 G C -2.610 172.284 174.900 -0.010 0.000 2.274 59 G CA -0.424 44.693 45.100 0.029 0.000 1.481 59 G HN 0.545 nan 8.290 nan 0.000 0.471 60 P HA 0.362 nan 4.420 nan 0.000 0.272 60 P C 0.529 177.693 177.300 -0.226 0.000 1.230 60 P CA 1.002 63.995 63.100 -0.178 0.000 0.788 60 P CB 0.587 32.014 31.700 -0.456 0.000 0.949 61 T N -1.632 112.769 114.554 -0.254 0.000 2.802 61 T HA 0.073 4.423 4.350 -0.000 0.000 0.305 61 T C 1.411 175.886 174.700 -0.374 0.000 1.053 61 T CA -0.212 61.712 62.100 -0.294 0.000 1.058 61 T CB -0.273 68.427 68.868 -0.281 0.000 0.988 61 T HN 0.272 nan 8.240 nan 0.000 0.539 62 S N 0.770 116.200 115.700 -0.450 0.000 2.399 62 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 62 S C 1.900 176.354 174.600 -0.243 0.000 1.022 62 S CA 0.908 58.832 58.200 -0.459 0.000 0.983 62 S CB -0.618 62.138 63.200 -0.741 0.000 0.803 62 S HN 0.788 nan 8.310 nan 0.000 0.480 63 H N 1.589 120.603 119.070 -0.092 0.000 2.353 63 H HA 0.035 4.591 4.556 -0.000 0.000 0.300 63 H C 2.116 177.349 175.328 -0.157 0.000 1.090 63 H CA 1.181 57.219 56.048 -0.016 0.000 1.327 63 H CB -0.572 29.191 29.762 0.000 0.000 1.383 63 H HN 0.537 nan 8.280 nan 0.000 0.508 64 E N 0.383 120.460 120.200 -0.204 0.000 2.077 64 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 64 E C 2.426 178.525 176.600 -0.834 0.000 0.989 64 E CA 1.057 57.157 56.400 -0.500 0.000 0.800 64 E CB 0.029 29.342 29.700 -0.645 0.000 0.746 64 E HN 0.114 nan 8.360 nan 0.000 0.452 65 V N 1.050 120.535 119.914 -0.716 0.000 2.287 65 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 65 V C 2.367 178.363 176.094 -0.163 0.000 1.053 65 V CA 1.463 63.460 62.300 -0.505 0.000 1.027 65 V CB -0.411 31.232 31.823 -0.300 0.000 0.646 65 V HN 0.140 nan 8.190 nan 0.000 0.447 66 V N 0.222 120.084 119.914 -0.087 0.000 2.343 66 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 66 V C 2.706 178.808 176.094 0.014 0.000 1.051 66 V CA 1.947 64.252 62.300 0.008 0.000 1.036 66 V CB -1.195 30.674 31.823 0.076 0.000 0.654 66 V HN 0.568 nan 8.190 nan 0.000 0.451 67 A N -0.568 122.240 122.820 -0.020 0.000 1.908 67 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 67 A C 1.945 179.630 177.584 0.170 0.000 1.181 67 A CA 2.039 54.099 52.037 0.038 0.000 0.627 67 A CB -0.729 18.278 19.000 0.011 0.000 0.818 67 A HN 0.643 nan 8.150 nan 0.000 0.445 68 W N -0.115 121.178 121.300 -0.012 0.000 2.355 68 W HA -0.082 4.579 4.660 0.001 0.000 0.309 68 W C 2.153 178.641 176.519 -0.052 0.000 1.206 68 W CA 0.516 57.843 57.345 -0.031 0.000 1.284 68 W CB -1.291 28.146 29.460 -0.037 0.000 1.145 68 W HN 0.297 nan 8.180 nan 0.000 0.502 69 I N 0.412 121.095 120.570 0.187 0.000 2.179 69 I HA -0.335 3.835 4.170 -0.000 0.000 0.242 69 I C 2.358 178.482 176.117 0.012 0.000 1.088 69 I CA 1.534 62.872 61.300 0.063 0.000 1.357 69 I CB -0.580 37.446 38.000 0.043 0.000 1.051 69 I HN -0.072 nan 8.210 nan 0.000 0.409 70 K N 0.710 121.129 120.400 0.032 0.000 2.032 70 K HA -0.256 4.064 4.320 -0.000 0.000 0.209 70 K C 2.204 178.807 176.600 0.005 0.000 1.048 70 K CA 1.599 57.894 56.287 0.013 0.000 0.927 70 K CB -0.180 32.333 32.500 0.022 0.000 0.712 70 K HN 0.198 nan 8.250 nan 0.000 0.441 71 K N 1.044 121.464 120.400 0.033 0.000 2.025 71 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 71 K C 2.037 178.623 176.600 -0.024 0.000 1.049 71 K CA 1.311 57.612 56.287 0.023 0.000 0.933 71 K CB -0.028 32.508 32.500 0.060 0.000 0.714 71 K HN 0.042 nan 8.250 nan 0.000 0.438 72 I N 1.020 121.553 120.570 -0.063 0.000 2.286 72 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 72 I C 1.763 177.643 176.117 -0.394 0.000 1.104 72 I CA 0.958 62.163 61.300 -0.157 0.000 1.397 72 I CB -0.003 37.903 38.000 -0.157 0.000 1.072 72 I HN 0.148 nan 8.210 nan 0.000 0.417 73 L N 0.106 121.079 121.223 -0.416 0.000 2.591 73 L HA 0.067 4.407 4.340 -0.000 0.000 0.228 73 L C 0.561 177.333 176.870 -0.164 0.000 1.133 73 L CA 0.146 54.646 54.840 -0.566 0.000 0.880 73 L CB -0.769 41.105 42.059 -0.307 0.000 1.033 73 L HN 0.439 nan 8.230 nan 0.000 0.450 74 N N 1.548 120.201 118.700 -0.077 0.000 2.708 74 N HA -0.179 4.561 4.740 -0.000 0.000 0.255 74 N C -0.757 174.768 175.510 0.027 0.000 1.046 74 N CA -0.087 52.968 53.050 0.008 0.000 0.715 74 N CB -0.632 37.887 38.487 0.054 0.000 0.895 74 N HN 0.298 nan 8.380 nan 0.000 0.545 75 L N 0.864 122.093 121.223 0.009 0.000 2.334 75 L HA 0.292 4.632 4.340 -0.000 0.000 0.276 75 L C 1.637 178.510 176.870 0.004 0.000 1.014 75 L CA -0.683 54.164 54.840 0.013 0.000 0.815 75 L CB 1.601 43.663 42.059 0.005 0.000 1.268 75 L HN 0.278 nan 8.230 nan 0.000 0.428 76 E N 1.060 121.259 120.200 -0.001 0.000 2.230 76 E HA 0.042 4.392 4.350 -0.000 0.000 0.192 76 E C -0.325 176.266 176.600 -0.015 0.000 0.987 76 E CA 0.557 56.953 56.400 -0.006 0.000 0.841 76 E CB 0.350 30.045 29.700 -0.009 0.000 0.783 76 E HN 0.480 nan 8.360 nan 0.000 0.481 77 K N 0.292 120.680 120.400 -0.020 0.000 2.468 77 K HA 0.734 5.054 4.320 -0.000 0.000 0.252 77 K C -1.448 175.136 176.600 -0.026 0.000 0.932 77 K CA -0.660 55.611 56.287 -0.027 0.000 0.794 77 K CB 2.450 34.930 32.500 -0.034 0.000 1.241 77 K HN 0.130 nan 8.250 nan 0.000 0.428 78 A N 1.070 123.873 122.820 -0.028 0.000 2.605 78 A HA 0.832 5.152 4.320 -0.000 0.000 0.294 78 A C -1.311 176.247 177.584 -0.044 0.000 1.062 78 A CA -0.541 51.479 52.037 -0.029 0.000 0.682 78 A CB 2.002 20.992 19.000 -0.017 0.000 1.278 78 A HN 0.751 nan 8.150 nan 0.000 0.410 79 G N 0.155 108.925 108.800 -0.051 0.000 2.718 79 G HA2 0.656 4.616 3.960 -0.000 0.000 0.295 79 G HA3 0.656 4.616 3.960 -0.000 0.000 0.295 79 G C -1.090 173.765 174.900 -0.076 0.000 1.421 79 G CA -0.315 44.721 45.100 -0.106 0.000 0.902 79 G HN 1.703 nan 8.290 nan 0.000 0.501 80 H N -1.328 117.728 119.070 -0.024 0.000 2.544 80 H HA 0.677 5.233 4.556 -0.000 0.000 0.342 80 H C 0.991 176.299 175.328 -0.034 0.000 1.185 80 H CA -0.659 55.362 56.048 -0.046 0.000 1.264 80 H CB 1.804 31.541 29.762 -0.042 0.000 1.607 80 H HN 0.607 nan 8.280 nan 0.000 0.550 81 G N -0.558 108.331 108.800 0.148 0.000 3.383 81 G HA2 0.477 4.437 3.960 -0.000 0.000 0.251 81 G HA3 0.477 4.437 3.960 -0.000 0.000 0.251 81 G C 0.086 175.067 174.900 0.135 0.000 1.203 81 G CA -0.029 45.126 45.100 0.090 0.000 0.852 81 G HN 1.093 nan 8.290 nan 0.000 0.531 82 G N -0.706 108.275 108.800 0.303 0.000 2.350 82 G HA2 0.237 4.197 3.960 -0.000 0.000 0.274 82 G HA3 0.237 4.197 3.960 -0.000 0.000 0.274 82 G C -0.521 174.413 174.900 0.056 0.000 1.621 82 G CA -0.879 44.335 45.100 0.189 0.000 0.935 82 G HN 0.257 nan 8.290 nan 0.000 0.694 83 T N 3.344 117.944 114.554 0.076 0.000 2.751 83 T HA 0.375 4.725 4.350 -0.000 0.000 0.290 83 T C 1.042 175.655 174.700 -0.144 0.000 0.919 83 T CA 0.187 62.208 62.100 -0.131 0.000 1.136 83 T CB 0.273 69.161 68.868 0.035 0.000 0.875 83 T HN 0.445 nan 8.240 nan 0.000 0.532 84 L N 3.632 124.720 121.223 -0.225 0.000 2.326 84 L HA 0.309 4.649 4.340 -0.000 0.000 0.278 84 L C 0.668 177.443 176.870 -0.158 0.000 1.092 84 L CA -1.007 53.757 54.840 -0.127 0.000 0.810 84 L CB 0.659 42.653 42.059 -0.109 0.000 1.153 84 L HN 0.511 nan 8.230 nan 0.000 0.439 85 D N 3.617 123.962 120.400 -0.092 0.000 2.368 85 D HA 0.053 4.693 4.640 -0.000 0.000 0.240 85 D C -1.408 174.834 176.300 -0.097 0.000 1.169 85 D CA -1.427 52.520 54.000 -0.089 0.000 0.906 85 D CB 0.648 41.423 40.800 -0.042 0.000 1.187 85 D HN 0.248 nan 8.370 nan 0.000 0.435 86 P HA -0.172 nan 4.420 nan 0.000 0.216 86 P C 0.730 177.999 177.300 -0.052 0.000 1.157 86 P CA 1.807 64.855 63.100 -0.085 0.000 0.880 86 P CB 0.217 31.878 31.700 -0.064 0.000 0.791 87 K N -1.211 119.170 120.400 -0.032 0.000 2.486 87 K HA 0.077 4.397 4.320 -0.000 0.000 0.194 87 K C 0.230 176.823 176.600 -0.011 0.000 1.033 87 K CA 0.188 56.467 56.287 -0.014 0.000 1.004 87 K CB -0.055 32.443 32.500 -0.004 0.000 0.798 87 K HN 0.050 nan 8.250 nan 0.000 0.495 88 V N 1.859 121.761 119.914 -0.021 0.000 2.509 88 V HA 0.105 4.225 4.120 -0.000 0.000 0.284 88 V C 0.369 176.455 176.094 -0.013 0.000 1.047 88 V CA -0.660 61.636 62.300 -0.007 0.000 0.952 88 V CB 1.434 33.259 31.823 0.004 0.000 0.988 88 V HN 0.217 nan 8.190 nan 0.000 0.469 89 S N 3.038 118.739 115.700 0.001 0.000 2.747 89 S HA 1.011 5.481 4.470 -0.000 0.000 0.300 89 S C 0.110 174.703 174.600 -0.011 0.000 1.121 89 S CA 0.151 58.348 58.200 -0.006 0.000 0.995 89 S CB 1.910 65.112 63.200 0.004 0.000 1.113 89 S HN 2.101 nan 8.310 nan 0.000 0.547 90 G N -0.591 108.196 108.800 -0.023 0.000 2.384 90 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.204 90 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.204 90 G C -0.814 174.050 174.900 -0.060 0.000 1.237 90 G CA -0.496 44.582 45.100 -0.037 0.000 1.060 90 G HN 1.572 nan 8.290 nan 0.000 0.514 91 V N 0.715 120.582 119.914 -0.078 0.000 2.434 91 V HA 0.357 4.477 4.120 -0.000 0.000 0.281 91 V C 0.471 176.493 176.094 -0.119 0.000 1.005 91 V CA 0.882 63.130 62.300 -0.086 0.000 1.089 91 V CB 0.616 32.397 31.823 -0.070 0.000 0.978 91 V HN 0.964 nan 8.190 nan 0.000 0.474 92 L N 9.646 130.787 121.223 -0.136 0.000 2.401 92 L HA 0.590 4.930 4.340 -0.000 0.000 0.263 92 L C -2.552 174.185 176.870 -0.222 0.000 1.004 92 L CA -1.747 52.996 54.840 -0.162 0.000 0.881 92 L CB 1.962 43.928 42.059 -0.155 0.000 1.219 92 L HN 0.348 nan 8.230 nan 0.000 0.441 93 P HA 0.164 nan 4.420 nan 0.000 0.271 93 P C -1.089 176.050 177.300 -0.268 0.000 1.226 93 P CA 0.024 62.794 63.100 -0.551 0.000 0.765 93 P CB 0.996 32.250 31.700 -0.744 0.000 0.835 94 V N 3.633 123.405 119.914 -0.237 0.000 2.325 94 V HA 0.518 4.638 4.120 -0.000 0.000 0.280 94 V C 0.398 176.430 176.094 -0.103 0.000 1.016 94 V CA -0.907 61.331 62.300 -0.103 0.000 0.818 94 V CB 1.052 32.840 31.823 -0.059 0.000 1.019 94 V HN 0.597 nan 8.190 nan 0.000 0.434 95 A N 6.559 129.336 122.820 -0.071 0.000 2.363 95 A HA 0.813 5.133 4.320 -0.000 0.000 0.270 95 A C -0.425 177.137 177.584 -0.036 0.000 1.121 95 A CA -0.217 51.793 52.037 -0.044 0.000 0.800 95 A CB 0.337 19.328 19.000 -0.015 0.000 1.052 95 A HN 0.808 nan 8.150 nan 0.000 0.493 96 L N 2.310 123.508 121.223 -0.041 0.000 2.334 96 L HA 0.452 4.792 4.340 -0.000 0.000 0.276 96 L C 0.697 177.531 176.870 -0.060 0.000 1.014 96 L CA -0.796 54.016 54.840 -0.046 0.000 0.815 96 L CB 1.188 43.214 42.059 -0.055 0.000 1.268 96 L HN 0.957 nan 8.230 nan 0.000 0.428 97 E N 1.566 121.731 120.200 -0.059 0.000 3.296 97 E HA -0.292 4.058 4.350 -0.000 0.000 0.422 97 E C 0.882 177.422 176.600 -0.099 0.000 1.557 97 E CA 1.666 58.013 56.400 -0.089 0.000 1.302 97 E CB -0.712 28.910 29.700 -0.130 0.000 1.497 97 E HN 0.621 nan 8.360 nan 0.000 0.467 98 K N 0.832 121.108 120.400 -0.207 0.000 2.439 98 K HA 0.147 4.467 4.320 -0.000 0.000 0.197 98 K C 1.714 178.358 176.600 0.073 0.000 1.041 98 K CA 1.017 57.198 56.287 -0.176 0.000 0.970 98 K CB -0.013 32.158 32.500 -0.548 0.000 0.773 98 K HN 0.416 nan 8.250 nan 0.000 0.479 99 A N 0.746 123.593 122.820 0.046 0.000 2.275 99 A HA 0.031 4.351 4.320 -0.000 0.000 0.212 99 A C 1.878 179.536 177.584 0.123 0.000 1.201 99 A CA 0.432 52.546 52.037 0.128 0.000 0.843 99 A CB -0.348 18.684 19.000 0.052 0.000 0.873 99 A HN 0.144 nan 8.150 nan 0.000 0.492 100 T N 0.528 115.139 114.554 0.096 0.000 2.699 100 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 100 T C 1.876 176.643 174.700 0.112 0.000 1.036 100 T CA 1.860 63.997 62.100 0.061 0.000 1.147 100 T CB -0.264 68.614 68.868 0.017 0.000 0.862 100 T HN 0.577 nan 8.240 nan 0.000 0.446 101 R N 1.054 121.696 120.500 0.237 0.000 2.316 101 R HA 0.029 4.369 4.340 -0.000 0.000 0.202 101 R C 2.479 178.986 176.300 0.346 0.000 1.029 101 R CA 0.603 56.865 56.100 0.270 0.000 1.018 101 R CB -0.514 29.913 30.300 0.212 0.000 0.888 101 R HN 0.466 nan 8.270 nan 0.000 0.471 102 V N -1.003 119.042 119.914 0.217 0.000 3.078 102 V HA -0.138 3.982 4.120 -0.000 0.000 0.265 102 V C 2.097 178.235 176.094 0.072 0.000 1.122 102 V CA 1.408 63.708 62.300 -0.001 0.000 1.141 102 V CB -0.684 31.002 31.823 -0.228 0.000 0.735 102 V HN 0.181 nan 8.190 nan 0.000 0.498 103 V N 0.419 120.380 119.914 0.079 0.000 2.867 103 V HA -0.270 3.850 4.120 -0.000 0.000 0.260 103 V C 2.586 178.728 176.094 0.080 0.000 1.099 103 V CA 2.098 64.437 62.300 0.065 0.000 1.122 103 V CB -1.482 30.353 31.823 0.020 0.000 0.708 103 V HN 0.811 nan 8.190 nan 0.000 0.490 104 Q N 1.481 121.337 119.800 0.095 0.000 2.291 104 Q HA 0.012 4.352 4.340 -0.000 0.000 0.205 104 Q C 1.986 178.046 176.000 0.101 0.000 0.970 104 Q CA 1.761 57.618 55.803 0.089 0.000 0.876 104 Q CB -0.427 28.365 28.738 0.091 0.000 0.935 104 Q HN 0.657 nan 8.270 nan 0.000 0.455 105 A N 0.049 122.943 122.820 0.124 0.000 2.178 105 A HA 0.127 4.447 4.320 -0.000 0.000 0.211 105 A C 1.655 179.398 177.584 0.265 0.000 1.157 105 A CA 0.212 52.352 52.037 0.172 0.000 0.780 105 A CB 0.203 19.292 19.000 0.149 0.000 0.828 105 A HN 0.294 nan 8.150 nan 0.000 0.476 106 L N -1.010 120.314 121.223 0.169 0.000 2.286 106 L HA 0.243 4.583 4.340 -0.000 0.000 0.203 106 L C 2.215 179.137 176.870 0.086 0.000 1.068 106 L CA 1.007 55.917 54.840 0.117 0.000 0.811 106 L CB -1.002 41.126 42.059 0.115 0.000 0.989 106 L HN 0.297 nan 8.230 nan 0.000 0.467 107 L N 0.704 121.977 121.223 0.084 0.000 2.013 107 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 107 L C -0.476 176.437 176.870 0.070 0.000 1.073 107 L CA 1.490 56.374 54.840 0.072 0.000 0.753 107 L CB -1.547 40.549 42.059 0.061 0.000 0.890 107 L HN 0.279 nan 8.230 nan 0.000 0.432 108 P HA 0.118 nan 4.420 nan 0.000 0.257 108 P C 0.062 177.419 177.300 0.095 0.000 1.281 108 P CA 0.327 63.475 63.100 0.080 0.000 0.826 108 P CB 0.066 31.812 31.700 0.077 0.000 1.237 109 A N 0.421 123.297 122.820 0.094 0.000 2.332 109 A HA 0.557 4.877 4.320 -0.000 0.000 0.258 109 A C 0.938 178.558 177.584 0.059 0.000 1.087 109 A CA -0.038 52.048 52.037 0.081 0.000 0.802 109 A CB -0.334 18.667 19.000 0.002 0.000 1.042 109 A HN 0.197 nan 8.150 nan 0.000 0.489 110 G N 0.784 109.614 108.800 0.049 0.000 2.491 110 G HA2 0.468 4.428 3.960 -0.000 0.000 0.238 110 G HA3 0.468 4.428 3.960 -0.000 0.000 0.238 110 G C -0.285 174.623 174.900 0.013 0.000 1.277 110 G CA -0.261 44.873 45.100 0.058 0.000 0.851 110 G HN 0.622 nan 8.290 nan 0.000 0.573 111 K N 0.661 121.086 120.400 0.041 0.000 2.435 111 K HA 0.463 4.783 4.320 -0.000 0.000 0.251 111 K C -0.778 175.776 176.600 -0.076 0.000 0.954 111 K CA -0.748 55.504 56.287 -0.058 0.000 0.820 111 K CB 2.944 35.418 32.500 -0.044 0.000 1.292 111 K HN 0.694 nan 8.250 nan 0.000 0.436 112 E N 1.420 121.481 120.200 -0.232 0.000 2.248 112 E HA 0.429 4.779 4.350 -0.000 0.000 0.267 112 E C -1.380 174.989 176.600 -0.385 0.000 0.877 112 E CA -0.564 55.744 56.400 -0.153 0.000 0.759 112 E CB 1.228 30.926 29.700 -0.002 0.000 1.182 112 E HN 0.406 nan 8.360 nan 0.000 0.418 113 Y N 0.955 121.227 120.300 -0.046 0.000 2.536 113 Y HA 0.451 5.000 4.550 -0.000 0.000 0.347 113 Y C -0.441 175.388 175.900 -0.118 0.000 1.000 113 Y CA -0.888 57.162 58.100 -0.083 0.000 1.051 113 Y CB 2.102 40.495 38.460 -0.111 0.000 1.259 113 Y HN 0.204 nan 8.280 nan 0.000 0.468 114 V N 2.483 122.408 119.914 0.018 0.000 2.417 114 V HA 0.840 4.960 4.120 -0.000 0.000 0.291 114 V C -0.383 175.599 176.094 -0.188 0.000 1.024 114 V CA -0.621 61.619 62.300 -0.099 0.000 0.861 114 V CB 1.048 32.842 31.823 -0.049 0.000 0.985 114 V HN 0.856 nan 8.190 nan 0.000 0.436 115 A N 4.851 127.394 122.820 -0.461 0.000 2.401 115 A HA 0.915 5.235 4.320 -0.000 0.000 0.310 115 A C -1.382 175.977 177.584 -0.375 0.000 1.075 115 A CA -0.641 51.101 52.037 -0.492 0.000 0.746 115 A CB 1.673 20.209 19.000 -0.772 0.000 1.277 115 A HN 0.762 nan 8.150 nan 0.000 0.425 116 L N 2.178 123.310 121.223 -0.151 0.000 2.298 116 L HA 0.668 5.008 4.340 -0.000 0.000 0.284 116 L C -0.298 176.590 176.870 0.030 0.000 1.013 116 L CA -0.264 54.560 54.840 -0.027 0.000 0.824 116 L CB 1.141 43.198 42.059 -0.003 0.000 1.221 116 L HN 0.809 nan 8.230 nan 0.000 0.418 117 M N 4.435 124.105 119.600 0.117 0.000 2.238 117 M HA 0.354 4.834 4.480 -0.000 0.000 0.350 117 M C -1.471 174.815 176.300 -0.024 0.000 1.138 117 M CA -0.526 54.817 55.300 0.071 0.000 1.040 117 M CB 0.904 33.602 32.600 0.164 0.000 1.639 117 M HN 0.796 nan 8.290 nan 0.000 0.451 118 H N 4.933 123.833 119.070 -0.284 0.000 2.541 118 H HA 0.489 5.045 4.556 -0.000 0.000 0.316 118 H C -1.469 173.677 175.328 -0.302 0.000 1.043 118 H CA -0.387 55.485 56.048 -0.294 0.000 1.232 118 H CB 0.814 30.335 29.762 -0.401 0.000 1.406 118 H HN 0.739 nan 8.280 nan 0.000 0.469 119 L N 5.293 126.177 121.223 -0.566 0.000 2.371 119 L HA 0.157 4.497 4.340 -0.000 0.000 0.272 119 L C 0.786 177.439 176.870 -0.361 0.000 1.124 119 L CA -0.142 54.432 54.840 -0.443 0.000 0.816 119 L CB 0.884 42.769 42.059 -0.290 0.000 1.129 119 L HN 0.874 nan 8.230 nan 0.000 0.448 120 H N 0.671 119.678 119.070 -0.105 0.000 2.526 120 H HA 0.258 4.814 4.556 -0.000 0.000 0.274 120 H C 0.715 176.028 175.328 -0.025 0.000 0.999 120 H CA -0.127 55.919 56.048 -0.003 0.000 1.157 120 H CB 0.508 30.310 29.762 0.066 0.000 1.407 120 H HN 0.740 nan 8.280 nan 0.000 0.568 121 G N -0.466 108.344 108.800 0.017 0.000 2.682 121 G HA2 0.143 4.103 3.960 -0.000 0.000 0.290 121 G HA3 0.143 4.103 3.960 -0.000 0.000 0.290 121 G C -1.666 173.210 174.900 -0.040 0.000 1.425 121 G CA -0.804 44.297 45.100 0.001 0.000 0.807 121 G HN -0.003 nan 8.290 nan 0.000 0.482 122 D N 0.494 120.879 120.400 -0.024 0.000 2.280 122 D HA 0.458 5.098 4.640 -0.000 0.000 0.243 122 D C -0.298 175.983 176.300 -0.032 0.000 1.129 122 D CA 0.187 54.169 54.000 -0.030 0.000 0.848 122 D CB 1.967 42.758 40.800 -0.014 0.000 1.107 122 D HN 0.125 nan 8.370 nan 0.000 0.471 123 V N 4.275 124.164 119.914 -0.042 0.000 2.588 123 V HA 0.316 4.436 4.120 -0.000 0.000 0.304 123 V C -2.084 173.991 176.094 -0.031 0.000 1.042 123 V CA -1.621 60.656 62.300 -0.038 0.000 0.877 123 V CB 2.035 33.826 31.823 -0.053 0.000 0.996 123 V HN 0.412 nan 8.190 nan 0.000 0.425 124 P HA 0.153 nan 4.420 nan 0.000 0.266 124 P C 0.565 177.854 177.300 -0.019 0.000 1.195 124 P CA 0.082 63.172 63.100 -0.017 0.000 0.768 124 P CB 1.202 32.895 31.700 -0.012 0.000 0.838 125 E N 1.132 121.324 120.200 -0.014 0.000 2.110 125 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 125 E C 1.347 177.941 176.600 -0.011 0.000 0.988 125 E CA 1.757 58.150 56.400 -0.012 0.000 0.804 125 E CB -0.129 29.568 29.700 -0.005 0.000 0.745 125 E HN 0.630 nan 8.360 nan 0.000 0.458 126 D N 0.701 121.097 120.400 -0.007 0.000 2.178 126 D HA -0.189 4.451 4.640 -0.000 0.000 0.202 126 D C 1.733 178.029 176.300 -0.007 0.000 0.974 126 D CA 0.906 54.903 54.000 -0.005 0.000 0.841 126 D CB -0.189 40.610 40.800 -0.002 0.000 0.953 126 D HN -0.084 nan 8.370 nan 0.000 0.478 127 K N 0.458 120.851 120.400 -0.011 0.000 2.057 127 K HA 0.003 4.323 4.320 -0.000 0.000 0.206 127 K C 2.239 178.828 176.600 -0.019 0.000 1.050 127 K CA 0.502 56.781 56.287 -0.013 0.000 0.935 127 K CB -0.273 32.218 32.500 -0.015 0.000 0.715 127 K HN 0.288 nan 8.250 nan 0.000 0.439 128 I N 0.842 121.393 120.570 -0.031 0.000 2.163 128 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 128 I C 2.313 178.402 176.117 -0.047 0.000 1.085 128 I CA 1.218 62.486 61.300 -0.052 0.000 1.347 128 I CB -0.295 37.667 38.000 -0.062 0.000 1.044 128 I HN 0.062 nan 8.210 nan 0.000 0.408 129 I N 0.280 120.834 120.570 -0.027 0.000 2.226 129 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 129 I C 2.770 178.886 176.117 -0.001 0.000 1.100 129 I CA 1.503 62.795 61.300 -0.014 0.000 1.374 129 I CB -0.488 37.513 38.000 0.000 0.000 1.057 129 I HN 0.374 nan 8.210 nan 0.000 0.413 130 Q N 0.952 120.753 119.800 0.002 0.000 2.030 130 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 130 Q C 2.344 178.358 176.000 0.023 0.000 0.986 130 Q CA 2.221 58.030 55.803 0.010 0.000 0.843 130 Q CB -0.019 28.722 28.738 0.004 0.000 0.904 130 Q HN 0.367 nan 8.270 nan 0.000 0.420 131 V N 0.894 120.825 119.914 0.029 0.000 2.453 131 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 131 V C 2.375 178.571 176.094 0.170 0.000 1.048 131 V CA 1.721 64.068 62.300 0.079 0.000 1.049 131 V CB -0.439 31.428 31.823 0.073 0.000 0.672 131 V HN 0.432 nan 8.190 nan 0.000 0.457 132 M N -0.517 119.126 119.600 0.072 0.000 2.296 132 M HA -0.157 4.323 4.480 -0.000 0.000 0.265 132 M C 2.240 178.608 176.300 0.112 0.000 1.064 132 M CA 1.450 56.773 55.300 0.039 0.000 1.109 132 M CB -0.407 32.088 32.600 -0.174 0.000 1.396 132 M HN 0.203 nan 8.290 nan 0.000 0.430 133 K N 0.775 121.223 120.400 0.080 0.000 2.211 133 K HA -0.179 4.141 4.320 -0.000 0.000 0.203 133 K C 1.534 178.176 176.600 0.070 0.000 1.050 133 K CA 1.222 57.552 56.287 0.072 0.000 0.945 133 K CB 0.079 32.605 32.500 0.045 0.000 0.732 133 K HN 0.326 nan 8.250 nan 0.000 0.451 134 E N -0.834 119.405 120.200 0.065 0.000 2.427 134 E HA -0.082 4.268 4.350 -0.000 0.000 0.196 134 E C 0.795 177.303 176.600 -0.153 0.000 1.028 134 E CA 0.417 56.783 56.400 -0.056 0.000 0.864 134 E CB 0.114 29.741 29.700 -0.123 0.000 0.813 134 E HN 0.269 nan 8.360 nan 0.000 0.514 135 F N 1.119 121.046 119.950 -0.038 0.000 2.776 135 F HA 0.133 4.660 4.527 -0.000 0.000 0.300 135 F C 0.528 176.306 175.800 -0.036 0.000 1.116 135 F CA 0.079 58.053 58.000 -0.042 0.000 1.375 135 F CB 0.370 39.337 39.000 -0.056 0.000 1.109 135 F HN -0.192 nan 8.300 nan 0.000 0.585 136 E N 0.665 120.932 120.200 0.112 0.000 2.366 136 E HA 0.408 4.758 4.350 -0.000 0.000 0.266 136 E C 0.710 177.318 176.600 0.014 0.000 1.015 136 E CA 0.488 56.930 56.400 0.070 0.000 0.906 136 E CB 0.461 30.215 29.700 0.091 0.000 0.979 136 E HN 0.341 nan 8.360 nan 0.000 0.443 137 G N 2.928 111.717 108.800 -0.019 0.000 2.342 137 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.220 137 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.220 137 G C -1.012 173.838 174.900 -0.083 0.000 1.243 137 G CA -0.978 44.090 45.100 -0.052 0.000 1.083 137 G HN 0.471 nan 8.290 nan 0.000 0.500 138 E N 0.360 120.514 120.200 -0.075 0.000 2.324 138 E HA 0.420 4.769 4.350 -0.000 0.000 0.271 138 E C 0.060 176.622 176.600 -0.063 0.000 1.028 138 E CA 0.335 56.691 56.400 -0.074 0.000 0.890 138 E CB 1.167 30.832 29.700 -0.058 0.000 1.004 138 E HN 0.700 nan 8.360 nan 0.000 0.431 139 I N -0.357 120.183 120.570 -0.051 0.000 2.689 139 I HA 0.474 4.644 4.170 -0.000 0.000 0.299 139 I C -0.370 175.723 176.117 -0.039 0.000 1.059 139 I CA -0.915 60.362 61.300 -0.038 0.000 1.055 139 I CB 1.355 39.362 38.000 0.013 0.000 1.243 139 I HN 0.266 nan 8.210 nan 0.000 0.425 140 I N 4.188 124.726 120.570 -0.054 0.000 2.321 140 I HA 0.449 4.619 4.170 -0.000 0.000 0.291 140 I C -0.230 175.853 176.117 -0.057 0.000 0.998 140 I CA -0.197 61.076 61.300 -0.044 0.000 1.227 140 I CB 1.081 39.057 38.000 -0.041 0.000 1.368 140 I HN 0.624 nan 8.210 nan 0.000 0.466 141 Q N 5.352 125.143 119.800 -0.015 0.000 2.413 141 Q HA 0.588 4.928 4.340 -0.000 0.000 0.276 141 Q C -0.860 175.149 176.000 0.016 0.000 1.099 141 Q CA -1.106 54.699 55.803 0.003 0.000 0.814 141 Q CB 3.421 32.200 28.738 0.069 0.000 1.379 141 Q HN 0.474 nan 8.270 nan 0.000 0.436 142 R N 1.693 122.193 120.500 -0.001 0.000 2.437 142 R HA 0.459 4.799 4.340 -0.000 0.000 0.310 142 R C -2.617 173.615 176.300 -0.113 0.000 0.955 142 R CA -1.585 54.499 56.100 -0.025 0.000 0.851 142 R CB 1.003 31.290 30.300 -0.021 0.000 1.161 142 R HN 0.270 nan 8.270 nan 0.000 0.446 143 P HA 0.030 nan 4.420 nan 0.000 0.264 143 P C -2.456 174.614 177.300 -0.384 0.000 1.183 143 P CA -0.637 62.192 63.100 -0.451 0.000 0.763 143 P CB 0.211 31.803 31.700 -0.181 0.000 0.807 144 P HA 0.066 nan 4.420 nan 0.000 0.273 144 P C 0.930 178.121 177.300 -0.181 0.000 1.250 144 P CA -0.181 62.746 63.100 -0.287 0.000 0.793 144 P CB 0.795 32.322 31.700 -0.288 0.000 1.011 145 L N -0.900 120.252 121.223 -0.118 0.000 2.129 145 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 145 L C 1.836 178.670 176.870 -0.061 0.000 1.087 145 L CA 1.575 56.370 54.840 -0.076 0.000 0.757 145 L CB -0.528 41.496 42.059 -0.060 0.000 0.896 145 L HN 0.375 nan 8.230 nan 0.000 0.434 146 R N 0.629 121.089 120.500 -0.067 0.000 2.369 146 R HA 0.228 4.568 4.340 -0.000 0.000 0.310 146 R C -0.792 175.492 176.300 -0.026 0.000 1.141 146 R CA 0.014 56.093 56.100 -0.035 0.000 1.116 146 R CB 0.412 30.697 30.300 -0.026 0.000 1.135 146 R HN 0.205 nan 8.270 nan 0.000 0.529 147 S N 0.913 116.610 115.700 -0.005 0.000 2.596 147 S HA 0.580 5.050 4.470 -0.000 0.000 0.270 147 S C -0.060 174.584 174.600 0.074 0.000 1.155 147 S CA -0.516 57.713 58.200 0.049 0.000 0.827 147 S CB 1.673 64.863 63.200 -0.018 0.000 1.130 147 S HN 0.338 nan 8.310 nan 0.000 0.467 148 A N 0.316 123.209 122.820 0.122 0.000 2.308 148 A HA 0.602 4.922 4.320 -0.000 0.000 0.217 148 A C 0.784 178.419 177.584 0.085 0.000 1.216 148 A CA 0.563 52.661 52.037 0.102 0.000 0.864 148 A CB -0.786 18.293 19.000 0.131 0.000 0.902 148 A HN 1.646 nan 8.150 nan 0.000 0.499 149 V N -3.593 116.379 119.914 0.097 0.000 3.158 149 V HA 0.510 4.630 4.120 -0.000 0.000 0.315 149 V C -0.066 176.060 176.094 0.053 0.000 1.148 149 V CA -1.511 60.838 62.300 0.082 0.000 1.042 149 V CB 1.264 33.156 31.823 0.115 0.000 1.101 149 V HN 0.180 nan 8.190 nan 0.000 0.448 150 K N 1.325 121.751 120.400 0.043 0.000 2.451 150 K HA 0.200 4.520 4.320 -0.000 0.000 0.280 150 K C 0.158 176.769 176.600 0.019 0.000 1.020 150 K CA -0.159 56.143 56.287 0.025 0.000 1.008 150 K CB 0.365 32.879 32.500 0.022 0.000 0.917 150 K HN 0.695 nan 8.250 nan 0.000 0.478 151 R N 5.321 125.821 120.500 0.001 0.000 3.710 151 R HA 0.063 4.403 4.340 -0.000 0.000 0.201 151 R C -0.357 175.938 176.300 -0.009 0.000 1.641 151 R CA -0.101 55.988 56.100 -0.017 0.000 1.390 151 R CB -0.294 29.986 30.300 -0.034 0.000 1.341 151 R HN 0.557 nan 8.270 nan 0.000 0.728 152 R N -0.074 120.428 120.500 0.004 0.000 2.803 152 R HA 0.425 4.765 4.340 -0.000 0.000 0.276 152 R C -0.515 175.791 176.300 0.010 0.000 0.978 152 R CA -0.968 55.136 56.100 0.006 0.000 0.939 152 R CB 1.010 31.317 30.300 0.011 0.000 1.179 152 R HN 0.067 nan 8.270 nan 0.000 0.472 153 L N 3.113 124.341 121.223 0.008 0.000 2.499 153 L HA 0.196 4.536 4.340 -0.000 0.000 0.273 153 L C 0.415 177.293 176.870 0.014 0.000 1.195 153 L CA 0.418 55.264 54.840 0.009 0.000 0.882 153 L CB 0.034 42.096 42.059 0.005 0.000 1.133 153 L HN 0.754 nan 8.230 nan 0.000 0.483 154 R N 0.911 121.422 120.500 0.019 0.000 2.707 154 R HA 0.574 4.914 4.340 -0.000 0.000 0.272 154 R C -1.100 175.209 176.300 0.016 0.000 1.011 154 R CA -0.868 55.246 56.100 0.023 0.000 0.893 154 R CB 1.419 31.743 30.300 0.040 0.000 1.233 154 R HN 0.490 nan 8.270 nan 0.000 0.464 155 T N 0.392 114.950 114.554 0.007 0.000 2.845 155 T HA 0.578 4.928 4.350 -0.000 0.000 0.288 155 T C -0.123 174.572 174.700 -0.008 0.000 0.980 155 T CA -0.967 61.129 62.100 -0.006 0.000 1.071 155 T CB 1.201 70.060 68.868 -0.015 0.000 0.941 155 T HN 0.389 nan 8.240 nan 0.000 0.487 156 R N 1.699 122.186 120.500 -0.022 0.000 2.795 156 R HA 0.514 4.854 4.340 -0.000 0.000 0.275 156 R C -0.674 175.569 176.300 -0.096 0.000 0.981 156 R CA -0.975 55.100 56.100 -0.041 0.000 0.917 156 R CB 2.110 32.400 30.300 -0.017 0.000 1.202 156 R HN 0.581 nan 8.270 nan 0.000 0.469 157 K N 1.884 122.175 120.400 -0.181 0.000 2.213 157 K HA 0.331 4.651 4.320 -0.000 0.000 0.270 157 K C -0.893 175.452 176.600 -0.425 0.000 1.002 157 K CA -0.556 55.524 56.287 -0.346 0.000 0.868 157 K CB 1.498 33.669 32.500 -0.549 0.000 1.093 157 K HN 0.287 nan 8.250 nan 0.000 0.454 158 V N 6.811 126.551 119.914 -0.289 0.000 2.318 158 V HA 0.139 4.259 4.120 -0.000 0.000 0.271 158 V C 0.638 176.616 176.094 -0.194 0.000 1.030 158 V CA -0.410 61.774 62.300 -0.194 0.000 0.844 158 V CB 0.384 32.188 31.823 -0.033 0.000 1.015 158 V HN 0.751 nan 8.190 nan 0.000 0.460 159 Y N 4.593 124.874 120.300 -0.032 0.000 2.220 159 Y HA 0.020 4.570 4.550 0.000 0.000 0.291 159 Y C 0.776 176.781 175.900 0.174 0.000 1.129 159 Y CA 1.116 59.251 58.100 0.058 0.000 1.161 159 Y CB 0.079 38.595 38.460 0.093 0.000 0.997 159 Y HN 0.731 nan 8.280 nan 0.000 0.522 160 Y N -3.041 117.393 120.300 0.224 0.000 2.604 160 Y HA 0.659 5.209 4.550 0.000 0.000 0.331 160 Y C -1.661 174.336 175.900 0.161 0.000 1.158 160 Y CA -2.511 55.685 58.100 0.160 0.000 1.056 160 Y CB 0.773 39.317 38.460 0.141 0.000 1.330 160 Y HN -0.244 nan 8.280 nan 0.000 0.457 161 I N 2.348 123.097 120.570 0.300 0.000 2.499 161 I HA 0.381 4.551 4.170 -0.000 0.000 0.288 161 I C -1.106 175.175 176.117 0.273 0.000 1.048 161 I CA -0.685 60.772 61.300 0.261 0.000 1.062 161 I CB 2.245 40.319 38.000 0.123 0.000 1.238 161 I HN 0.776 nan 8.210 nan 0.000 0.426 162 E N 6.218 126.608 120.200 0.316 0.000 2.216 162 E HA 0.389 4.739 4.350 -0.000 0.000 0.260 162 E C -1.433 175.304 176.600 0.228 0.000 0.880 162 E CA -0.650 55.886 56.400 0.226 0.000 0.765 162 E CB 2.046 31.866 29.700 0.201 0.000 1.174 162 E HN 0.345 nan 8.360 nan 0.000 0.417 163 V N 6.754 126.761 119.914 0.156 0.000 2.470 163 V HA 0.018 4.138 4.120 -0.000 0.000 0.276 163 V C 1.306 177.473 176.094 0.122 0.000 1.040 163 V CA 0.321 62.711 62.300 0.151 0.000 1.008 163 V CB 0.779 32.643 31.823 0.069 0.000 0.990 163 V HN 0.827 nan 8.190 nan 0.000 0.477 164 L N 3.853 125.156 121.223 0.133 0.000 2.121 164 L HA 0.240 4.580 4.340 -0.000 0.000 0.200 164 L C 0.911 177.821 176.870 0.067 0.000 1.077 164 L CA 0.859 55.752 54.840 0.089 0.000 0.766 164 L CB 0.079 42.186 42.059 0.080 0.000 0.931 164 L HN 0.846 nan 8.230 nan 0.000 0.452 165 E N -0.405 119.837 120.200 0.070 0.000 2.412 165 E HA 0.537 4.887 4.350 -0.000 0.000 0.279 165 E C -1.259 175.372 176.600 0.052 0.000 0.984 165 E CA -0.704 55.727 56.400 0.051 0.000 0.788 165 E CB 2.170 31.894 29.700 0.040 0.000 1.277 165 E HN -0.025 nan 8.360 nan 0.000 0.455 166 I N 1.050 121.641 120.570 0.035 0.000 2.447 166 I HA 0.273 4.443 4.170 -0.000 0.000 0.287 166 I C -0.727 175.402 176.117 0.020 0.000 1.023 166 I CA -0.565 60.750 61.300 0.025 0.000 1.083 166 I CB 1.978 39.985 38.000 0.011 0.000 1.245 166 I HN 0.504 nan 8.210 nan 0.000 0.434 167 E N 5.071 125.284 120.200 0.022 0.000 2.256 167 E HA 0.432 4.782 4.350 -0.000 0.000 0.243 167 E C 0.654 177.264 176.600 0.017 0.000 0.925 167 E CA -0.154 56.259 56.400 0.022 0.000 0.748 167 E CB 1.376 31.095 29.700 0.031 0.000 1.206 167 E HN 0.885 nan 8.360 nan 0.000 0.428 168 G N 3.182 111.985 108.800 0.006 0.000 2.620 168 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.315 168 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.315 168 G C 0.927 175.805 174.900 -0.036 0.000 1.179 168 G CA 0.507 45.603 45.100 -0.006 0.000 0.971 168 G HN 0.567 nan 8.290 nan 0.000 0.544 169 R N 1.425 121.890 120.500 -0.059 0.000 2.276 169 R HA 0.157 4.497 4.340 -0.000 0.000 0.196 169 R C -0.148 176.048 176.300 -0.173 0.000 0.961 169 R CA 0.512 56.508 56.100 -0.173 0.000 1.024 169 R CB 0.132 30.242 30.300 -0.316 0.000 0.940 169 R HN 0.447 nan 8.270 nan 0.000 0.480 170 D N 1.174 121.554 120.400 -0.034 0.000 2.280 170 D HA 0.156 4.796 4.640 -0.000 0.000 0.243 170 D C -0.748 175.567 176.300 0.025 0.000 1.129 170 D CA 0.035 54.051 54.000 0.028 0.000 0.848 170 D CB 2.459 43.314 40.800 0.092 0.000 1.107 170 D HN -0.198 nan 8.370 nan 0.000 0.471 171 V N 3.841 123.780 119.914 0.042 0.000 2.378 171 V HA 0.193 4.313 4.120 -0.000 0.000 0.288 171 V C -0.092 176.114 176.094 0.186 0.000 1.016 171 V CA -0.848 61.505 62.300 0.088 0.000 0.840 171 V CB 1.706 33.559 31.823 0.049 0.000 0.994 171 V HN 0.336 nan 8.190 nan 0.000 0.431 172 L N 7.705 129.020 121.223 0.153 0.000 2.264 172 L HA 0.769 5.109 4.340 -0.000 0.000 0.289 172 L C -0.679 176.326 176.870 0.225 0.000 1.044 172 L CA 0.160 55.077 54.840 0.129 0.000 0.807 172 L CB 0.609 42.705 42.059 0.061 0.000 1.192 172 L HN 0.612 nan 8.230 nan 0.000 0.425 173 F N 2.874 122.837 119.950 0.022 0.000 2.613 173 F HA 0.666 5.192 4.527 -0.000 0.000 0.310 173 F C -0.798 175.039 175.800 0.063 0.000 1.085 173 F CA -1.154 56.869 58.000 0.038 0.000 0.945 173 F CB 1.213 40.226 39.000 0.022 0.000 1.298 173 F HN 0.415 nan 8.300 nan 0.000 0.455 174 R N 2.037 122.653 120.500 0.194 0.000 2.428 174 R HA 0.810 5.150 4.340 -0.000 0.000 0.294 174 R C -1.933 174.535 176.300 0.279 0.000 1.000 174 R CA -0.943 55.248 56.100 0.152 0.000 0.960 174 R CB 1.941 32.364 30.300 0.205 0.000 1.076 174 R HN 0.824 nan 8.270 nan 0.000 0.475 175 V N 3.173 123.181 119.914 0.157 0.000 2.733 175 V HA 0.631 4.751 4.120 -0.000 0.000 0.306 175 V C -0.801 175.190 176.094 -0.172 0.000 1.084 175 V CA -0.373 61.967 62.300 0.068 0.000 0.905 175 V CB 1.926 33.884 31.823 0.224 0.000 1.010 175 V HN 0.912 nan 8.190 nan 0.000 0.424 176 G N 5.209 113.559 108.800 -0.750 0.000 2.368 176 G HA2 0.655 4.615 3.960 -0.000 0.000 0.320 176 G HA3 0.655 4.615 3.960 -0.000 0.000 0.320 176 G C -0.771 174.051 174.900 -0.131 0.000 1.158 176 G CA -0.030 44.677 45.100 -0.656 0.000 0.912 176 G HN 1.472 nan 8.290 nan 0.000 0.456 177 V N -0.158 119.826 119.914 0.118 0.000 3.078 177 V HA 0.671 4.791 4.120 -0.000 0.000 0.311 177 V C -0.061 176.201 176.094 0.279 0.000 1.138 177 V CA -1.357 61.032 62.300 0.148 0.000 1.007 177 V CB 1.795 33.667 31.823 0.082 0.000 1.045 177 V HN 0.796 nan 8.190 nan 0.000 0.432 178 E N 1.665 121.956 120.200 0.153 0.000 2.418 178 E HA 0.485 4.835 4.350 -0.000 0.000 0.261 178 E C 0.470 177.133 176.600 0.105 0.000 1.070 178 E CA 0.073 56.582 56.400 0.182 0.000 0.931 178 E CB 1.226 30.946 29.700 0.033 0.000 0.954 178 E HN 1.268 nan 8.360 nan 0.000 0.439 179 A N 2.319 125.198 122.820 0.099 0.000 2.531 179 A HA 0.366 4.686 4.320 -0.000 0.000 0.236 179 A C 1.064 178.645 177.584 -0.005 0.000 1.062 179 A CA 0.643 52.712 52.037 0.052 0.000 0.760 179 A CB -0.355 18.680 19.000 0.058 0.000 0.995 179 A HN 1.016 nan 8.150 nan 0.000 0.501 180 G N 1.927 110.679 108.800 -0.079 0.000 2.147 180 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.244 180 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.244 180 G C 0.250 174.971 174.900 -0.297 0.000 1.005 180 G CA 0.434 45.410 45.100 -0.206 0.000 0.713 180 G HN 1.243 nan 8.290 nan 0.000 0.515 181 T N 0.752 115.169 114.554 -0.227 0.000 2.743 181 T HA 0.480 4.830 4.350 -0.000 0.000 0.293 181 T C -0.177 174.357 174.700 -0.277 0.000 0.945 181 T CA -0.094 61.911 62.100 -0.158 0.000 1.030 181 T CB 0.729 69.563 68.868 -0.057 0.000 0.912 181 T HN 0.214 nan 8.240 nan 0.000 0.483 182 Y N 3.619 123.894 120.300 -0.042 0.000 2.504 182 Y HA 0.189 4.739 4.550 -0.001 0.000 0.351 182 Y C 1.401 177.259 175.900 -0.071 0.000 0.988 182 Y CA -1.042 57.021 58.100 -0.061 0.000 1.239 182 Y CB 0.150 38.595 38.460 -0.026 0.000 1.128 182 Y HN 0.542 nan 8.280 nan 0.000 0.525 183 I N 1.950 122.486 120.570 -0.058 0.000 2.439 183 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 183 I C 2.365 178.497 176.117 0.025 0.000 1.139 183 I CA 1.140 62.394 61.300 -0.077 0.000 1.438 183 I CB -0.653 37.183 38.000 -0.274 0.000 1.085 183 I HN 0.640 nan 8.210 nan 0.000 0.427 184 R N 0.634 121.162 120.500 0.048 0.000 2.081 184 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 184 R C 2.643 179.017 176.300 0.123 0.000 1.131 184 R CA 1.815 57.963 56.100 0.079 0.000 0.960 184 R CB -0.167 30.172 30.300 0.065 0.000 0.856 184 R HN 0.239 nan 8.270 nan 0.000 0.436 185 S N -0.053 115.734 115.700 0.145 0.000 2.368 185 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 185 S C 1.826 176.607 174.600 0.301 0.000 1.029 185 S CA 1.060 59.392 58.200 0.219 0.000 0.988 185 S CB -0.267 63.042 63.200 0.182 0.000 0.838 185 S HN 0.341 nan 8.310 nan 0.000 0.462 186 L N 1.697 123.018 121.223 0.164 0.000 2.012 186 L HA 0.039 4.379 4.340 -0.000 0.000 0.210 186 L C 2.079 178.928 176.870 -0.034 0.000 1.073 186 L CA 1.833 56.713 54.840 0.068 0.000 0.748 186 L CB -0.690 41.383 42.059 0.025 0.000 0.891 186 L HN 0.418 nan 8.230 nan 0.000 0.431 187 I N -1.079 119.505 120.570 0.022 0.000 2.286 187 I HA -0.330 3.840 4.170 -0.000 0.000 0.248 187 I C 2.500 178.596 176.117 -0.034 0.000 1.115 187 I CA 1.490 62.776 61.300 -0.024 0.000 1.392 187 I CB -0.400 37.648 38.000 0.080 0.000 1.065 187 I HN 0.472 nan 8.210 nan 0.000 0.418 188 H N 0.256 119.311 119.070 -0.024 0.000 2.352 188 H HA -0.227 4.329 4.556 -0.000 0.000 0.299 188 H C 2.157 177.402 175.328 -0.138 0.000 1.097 188 H CA 2.174 58.181 56.048 -0.068 0.000 1.311 188 H CB -0.082 29.644 29.762 -0.059 0.000 1.377 188 H HN 0.375 nan 8.280 nan 0.000 0.504 189 H N -0.912 118.121 119.070 -0.061 0.000 2.462 189 H HA 0.046 4.602 4.556 0.001 0.000 0.292 189 H C 2.299 177.568 175.328 -0.098 0.000 1.049 189 H CA 1.231 57.260 56.048 -0.031 0.000 1.334 189 H CB 0.047 29.918 29.762 0.182 0.000 1.404 189 H HN 0.353 nan 8.280 nan 0.000 0.544 190 I N -0.168 120.193 120.570 -0.347 0.000 2.226 190 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 190 I C 2.684 178.671 176.117 -0.217 0.000 1.100 190 I CA 1.316 62.321 61.300 -0.492 0.000 1.374 190 I CB -0.463 37.129 38.000 -0.680 0.000 1.057 190 I HN 0.374 nan 8.210 nan 0.000 0.413 191 G N 0.961 109.613 108.800 -0.246 0.000 2.442 191 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 191 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 191 G C 1.710 176.495 174.900 -0.191 0.000 1.141 191 G CA 0.563 45.520 45.100 -0.237 0.000 0.763 191 G HN 0.277 nan 8.290 nan 0.000 0.554 192 L N 0.460 121.552 121.223 -0.217 0.000 2.093 192 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 192 L C 3.338 180.192 176.870 -0.027 0.000 1.085 192 L CA 0.884 55.637 54.840 -0.145 0.000 0.755 192 L CB -0.301 41.643 42.059 -0.192 0.000 0.904 192 L HN 0.301 nan 8.230 nan 0.000 0.435 193 A N -0.231 122.622 122.820 0.054 0.000 2.015 193 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 193 A C 2.125 179.734 177.584 0.042 0.000 1.163 193 A CA 1.101 53.200 52.037 0.105 0.000 0.646 193 A CB -0.441 18.733 19.000 0.290 0.000 0.806 193 A HN 0.388 nan 8.150 nan 0.000 0.448 194 L N -1.737 119.484 121.223 -0.003 0.000 2.558 194 L HA 0.184 4.524 4.340 -0.000 0.000 0.225 194 L C 2.001 178.850 176.870 -0.034 0.000 1.128 194 L CA 0.605 55.428 54.840 -0.029 0.000 0.868 194 L CB -0.068 41.951 42.059 -0.066 0.000 1.006 194 L HN 0.572 nan 8.230 nan 0.000 0.454 195 G N 0.177 108.956 108.800 -0.036 0.000 2.417 195 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.233 195 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.233 195 G C 1.032 175.914 174.900 -0.030 0.000 1.103 195 G CA 0.739 45.822 45.100 -0.029 0.000 0.647 195 G HN 0.241 nan 8.290 nan 0.000 0.512 196 V N -0.679 119.211 119.914 -0.039 0.000 3.129 196 V HA 0.536 4.656 4.120 -0.000 0.000 0.259 196 V C 1.636 177.726 176.094 -0.007 0.000 1.116 196 V CA 1.223 63.512 62.300 -0.018 0.000 1.127 196 V CB -0.676 31.131 31.823 -0.027 0.000 0.742 196 V HN 2.487 nan 8.190 nan 0.000 0.474 197 G N -0.557 108.190 108.800 -0.088 0.000 2.705 197 G HA2 0.466 4.426 3.960 -0.000 0.000 0.686 197 G HA3 0.466 4.426 3.960 -0.000 0.000 0.686 197 G C -0.527 174.107 174.900 -0.442 0.000 1.285 197 G CA -0.305 44.708 45.100 -0.145 0.000 0.800 197 G HN 1.991 nan 8.290 nan 0.000 0.611 198 A N 2.100 124.603 122.820 -0.528 0.000 2.612 198 A HA 0.977 5.297 4.320 -0.000 0.000 0.293 198 A C -0.522 176.929 177.584 -0.222 0.000 1.075 198 A CA 0.270 51.946 52.037 -0.601 0.000 0.680 198 A CB 1.608 20.404 19.000 -0.340 0.000 1.279 198 A HN 2.427 nan 8.150 nan 0.000 0.411 199 H N 0.275 119.277 119.070 -0.113 0.000 2.928 199 H HA 0.688 5.244 4.556 -0.000 0.000 0.371 199 H C -1.105 174.282 175.328 0.098 0.000 1.186 199 H CA -1.080 55.025 56.048 0.094 0.000 1.134 199 H CB 1.498 31.395 29.762 0.224 0.000 1.824 199 H HN 0.756 nan 8.280 nan 0.000 0.554 200 M N 2.625 122.328 119.600 0.171 0.000 2.162 200 M HA 0.111 4.591 4.480 -0.000 0.000 0.356 200 M C 0.253 176.656 176.300 0.172 0.000 1.303 200 M CA -0.062 55.298 55.300 0.100 0.000 1.116 200 M CB 0.845 33.495 32.600 0.084 0.000 1.632 200 M HN 0.757 nan 8.290 nan 0.000 0.469 201 S N 2.713 118.458 115.700 0.076 0.000 2.497 201 S HA 0.287 4.757 4.470 -0.000 0.000 0.218 201 S C 0.237 174.872 174.600 0.058 0.000 1.023 201 S CA -0.265 58.001 58.200 0.110 0.000 0.913 201 S CB 0.314 63.550 63.200 0.061 0.000 0.800 201 S HN 0.827 nan 8.310 nan 0.000 0.505 202 E N -0.418 119.796 120.200 0.024 0.000 2.363 202 E HA 0.615 4.965 4.350 -0.000 0.000 0.281 202 E C -2.463 174.122 176.600 -0.025 0.000 0.953 202 E CA -0.673 55.729 56.400 0.003 0.000 0.778 202 E CB 1.980 31.681 29.700 0.002 0.000 1.220 202 E HN 0.187 nan 8.360 nan 0.000 0.431 203 L N 2.989 124.201 121.223 -0.017 0.000 2.482 203 L HA 0.611 4.951 4.340 -0.000 0.000 0.263 203 L C -1.800 175.086 176.870 0.027 0.000 0.957 203 L CA -0.248 54.582 54.840 -0.017 0.000 0.836 203 L CB 1.937 43.975 42.059 -0.035 0.000 1.324 203 L HN 0.571 nan 8.230 nan 0.000 0.406 204 R N 3.301 123.836 120.500 0.059 0.000 2.564 204 R HA 0.552 4.892 4.340 -0.000 0.000 0.284 204 R C -1.237 175.109 176.300 0.077 0.000 1.031 204 R CA -0.812 55.322 56.100 0.056 0.000 0.904 204 R CB 1.591 31.896 30.300 0.009 0.000 1.199 204 R HN 0.771 nan 8.270 nan 0.000 0.443 205 R N 1.863 122.363 120.500 0.000 0.000 2.265 205 R HA 0.146 4.486 4.340 -0.000 0.000 0.314 205 R C 0.398 176.579 176.300 -0.198 0.000 1.053 205 R CA 0.304 56.233 56.100 -0.284 0.000 0.931 205 R CB 0.876 30.941 30.300 -0.391 0.000 1.024 205 R HN 0.820 nan 8.270 nan 0.000 0.457 206 T N 0.865 115.290 114.554 -0.214 0.000 3.001 206 T HA 0.244 4.594 4.350 -0.000 0.000 0.251 206 T C 0.598 175.242 174.700 -0.093 0.000 1.040 206 T CA -0.262 61.775 62.100 -0.104 0.000 0.985 206 T CB 0.219 69.055 68.868 -0.052 0.000 1.011 206 T HN 0.512 nan 8.240 nan 0.000 0.509 207 R N 0.194 120.599 120.500 -0.158 0.000 2.566 207 R HA 0.562 4.902 4.340 -0.000 0.000 0.271 207 R C -1.960 174.254 176.300 -0.143 0.000 1.071 207 R CA -0.254 55.785 56.100 -0.101 0.000 0.915 207 R CB 2.067 32.334 30.300 -0.056 0.000 1.228 207 R HN 0.060 nan 8.270 nan 0.000 0.449 208 S N 2.629 118.295 115.700 -0.056 0.000 2.620 208 S HA 0.525 4.995 4.470 -0.000 0.000 0.244 208 S C 0.268 174.873 174.600 0.008 0.000 1.192 208 S CA 0.463 58.637 58.200 -0.043 0.000 1.148 208 S CB 0.777 63.950 63.200 -0.044 0.000 1.106 208 S HN 1.076 nan 8.310 nan 0.000 0.474 209 G N 6.519 115.265 108.800 -0.090 0.000 2.596 209 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.304 209 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.304 209 G C -1.707 173.038 174.900 -0.258 0.000 1.189 209 G CA 0.367 45.308 45.100 -0.265 0.000 0.986 209 G HN 0.562 nan 8.290 nan 0.000 0.548 210 P HA 0.232 nan 4.420 nan 0.000 0.240 210 P C 0.348 177.432 177.300 -0.361 0.000 1.190 210 P CA 0.507 63.391 63.100 -0.360 0.000 0.781 210 P CB 0.031 31.460 31.700 -0.451 0.000 0.931 211 F N 2.332 122.218 119.950 -0.106 0.000 2.410 211 F HA 0.343 4.870 4.527 -0.001 0.000 0.348 211 F C 1.479 177.237 175.800 -0.070 0.000 1.106 211 F CA -0.069 57.888 58.000 -0.071 0.000 1.163 211 F CB 0.949 39.907 39.000 -0.069 0.000 1.129 211 F HN -0.133 nan 8.300 nan 0.000 0.516 212 K N 0.618 121.091 120.400 0.121 0.000 2.367 212 K HA 0.427 4.747 4.320 -0.000 0.000 0.272 212 K C -1.160 175.471 176.600 0.053 0.000 1.046 212 K CA -1.056 55.262 56.287 0.052 0.000 0.895 212 K CB 1.101 33.609 32.500 0.013 0.000 1.512 212 K HN 0.412 nan 8.250 nan 0.000 0.433 213 E N 2.014 122.231 120.200 0.028 0.000 1.775 213 E HA 0.032 4.382 4.350 -0.000 0.000 0.266 213 E C -1.040 175.581 176.600 0.034 0.000 1.191 213 E CA 0.092 56.510 56.400 0.029 0.000 1.048 213 E CB 0.206 29.916 29.700 0.017 0.000 1.081 213 E HN 0.439 nan 8.360 nan 0.000 0.434 214 D N 0.077 120.506 120.400 0.047 0.000 2.784 214 D HA 0.091 4.731 4.640 -0.000 0.000 0.256 214 D C 0.641 176.978 176.300 0.061 0.000 1.129 214 D CA -0.674 53.355 54.000 0.047 0.000 1.102 214 D CB 0.193 41.017 40.800 0.041 0.000 1.330 214 D HN -0.173 nan 8.370 nan 0.000 0.626 215 E N -1.103 119.135 120.200 0.063 0.000 2.409 215 E HA -0.021 4.329 4.350 -0.000 0.000 0.198 215 E C 1.601 178.262 176.600 0.101 0.000 1.024 215 E CA 1.305 57.753 56.400 0.080 0.000 0.861 215 E CB -0.516 29.227 29.700 0.072 0.000 0.788 215 E HN 0.617 nan 8.360 nan 0.000 0.521 216 T N -2.075 112.537 114.554 0.097 0.000 3.067 216 T HA 0.046 4.396 4.350 -0.000 0.000 0.257 216 T C 0.787 175.557 174.700 0.116 0.000 1.105 216 T CA -0.351 61.818 62.100 0.116 0.000 1.104 216 T CB -0.078 68.863 68.868 0.123 0.000 0.925 216 T HN 0.008 nan 8.240 nan 0.000 0.498 217 L N 1.923 123.205 121.223 0.099 0.000 2.477 217 L HA 0.531 4.871 4.340 -0.000 0.000 0.272 217 L C -0.478 176.439 176.870 0.078 0.000 1.157 217 L CA -0.264 54.622 54.840 0.077 0.000 0.889 217 L CB 0.202 42.296 42.059 0.059 0.000 1.158 217 L HN 0.400 nan 8.230 nan 0.000 0.473 218 I N 4.426 125.034 120.570 0.064 0.000 2.533 218 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 218 I C 0.120 176.261 176.117 0.040 0.000 1.056 218 I CA -0.354 60.985 61.300 0.065 0.000 1.057 218 I CB 1.978 40.034 38.000 0.095 0.000 1.240 218 I HN 0.811 nan 8.210 nan 0.000 0.423 219 T N 3.885 118.463 114.554 0.039 0.000 2.813 219 T HA 0.251 4.601 4.350 -0.000 0.000 0.297 219 T C 1.318 176.046 174.700 0.047 0.000 1.036 219 T CA -0.500 61.636 62.100 0.061 0.000 1.044 219 T CB 1.050 69.978 68.868 0.101 0.000 0.993 219 T HN 0.608 nan 8.240 nan 0.000 0.535 220 L N 0.466 121.723 121.223 0.056 0.000 2.083 220 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 220 L C 3.026 179.848 176.870 -0.080 0.000 1.083 220 L CA 1.425 56.259 54.840 -0.009 0.000 0.752 220 L CB -0.754 41.297 42.059 -0.013 0.000 0.899 220 L HN 0.784 nan 8.230 nan 0.000 0.433 221 H N -0.347 118.696 119.070 -0.045 0.000 2.290 221 H HA -0.193 4.363 4.556 -0.000 0.000 0.298 221 H C 1.802 177.026 175.328 -0.172 0.000 1.087 221 H CA 1.867 57.866 56.048 -0.081 0.000 1.291 221 H CB -0.120 29.604 29.762 -0.064 0.000 1.369 221 H HN 0.377 nan 8.280 nan 0.000 0.492 222 D N 0.685 121.021 120.400 -0.107 0.000 2.117 222 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 222 D C 2.416 178.393 176.300 -0.538 0.000 0.982 222 D CA 0.345 54.051 54.000 -0.491 0.000 0.828 222 D CB -0.400 40.113 40.800 -0.479 0.000 0.967 222 D HN 0.142 nan 8.370 nan 0.000 0.464 223 L N 1.042 122.164 121.223 -0.169 0.000 1.989 223 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 223 L C 2.451 179.368 176.870 0.079 0.000 1.071 223 L CA 1.665 56.533 54.840 0.048 0.000 0.749 223 L CB -0.690 41.417 42.059 0.081 0.000 0.890 223 L HN 0.063 nan 8.230 nan 0.000 0.431 224 V N -3.522 116.375 119.914 -0.028 0.000 2.453 224 V HA -0.144 3.976 4.120 -0.000 0.000 0.247 224 V C 2.099 178.186 176.094 -0.011 0.000 1.048 224 V CA 1.777 64.060 62.300 -0.028 0.000 1.049 224 V CB -1.019 30.798 31.823 -0.011 0.000 0.672 224 V HN 0.382 nan 8.190 nan 0.000 0.457 225 D N -0.126 120.185 120.400 -0.148 0.000 2.117 225 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 225 D C 2.142 178.048 176.300 -0.657 0.000 0.982 225 D CA 1.697 55.445 54.000 -0.420 0.000 0.828 225 D CB -0.397 40.112 40.800 -0.484 0.000 0.967 225 D HN 0.548 nan 8.370 nan 0.000 0.464 226 Y N -0.206 119.915 120.300 -0.299 0.000 2.242 226 Y HA -0.162 4.388 4.550 -0.000 0.000 0.291 226 Y C 2.276 178.241 175.900 0.107 0.000 1.137 226 Y CA -0.051 58.076 58.100 0.045 0.000 1.181 226 Y CB -1.264 37.426 38.460 0.384 0.000 0.989 226 Y HN 0.094 nan 8.280 nan 0.000 0.527 227 Y N -0.426 119.798 120.300 -0.128 0.000 2.128 227 Y HA -0.319 4.231 4.550 0.000 0.000 0.284 227 Y C 2.069 177.741 175.900 -0.378 0.000 1.154 227 Y CA 1.612 59.301 58.100 -0.685 0.000 1.149 227 Y CB -1.021 36.938 38.460 -0.836 0.000 0.976 227 Y HN 0.122 nan 8.280 nan 0.000 0.505 228 Y N -1.434 118.741 120.300 -0.208 0.000 2.439 228 Y HA -0.157 4.393 4.550 0.000 0.000 0.292 228 Y C 2.202 178.116 175.900 0.025 0.000 1.130 228 Y CA 0.978 58.950 58.100 -0.213 0.000 1.254 228 Y CB -0.509 37.873 38.460 -0.129 0.000 1.000 228 Y HN 0.114 nan 8.280 nan 0.000 0.554 229 F N -2.051 118.011 119.950 0.187 0.000 2.216 229 F HA -0.282 4.245 4.527 0.000 0.000 0.300 229 F C 2.174 178.101 175.800 0.211 0.000 1.085 229 F CA 0.465 58.580 58.000 0.190 0.000 1.326 229 F CB -0.360 38.778 39.000 0.230 0.000 1.027 229 F HN 0.269 nan 8.300 nan 0.000 0.497 230 W N 1.833 123.227 121.300 0.155 0.000 2.463 230 W HA -0.088 4.572 4.660 -0.000 0.000 0.316 230 W C 2.222 178.698 176.519 -0.072 0.000 1.170 230 W CA 1.101 58.471 57.345 0.042 0.000 1.355 230 W CB -0.731 28.735 29.460 0.011 0.000 1.159 230 W HN -0.324 nan 8.180 nan 0.000 0.487 231 K N 0.634 120.679 120.400 -0.592 0.000 2.020 231 K HA -0.197 4.123 4.320 -0.000 0.000 0.212 231 K C 1.998 178.392 176.600 -0.343 0.000 1.050 231 K CA 2.510 58.329 56.287 -0.779 0.000 0.929 231 K CB -0.590 31.372 32.500 -0.897 0.000 0.714 231 K HN 0.406 nan 8.250 nan 0.000 0.443 232 E N -1.112 119.020 120.200 -0.114 0.000 2.372 232 E HA 0.004 4.354 4.350 -0.000 0.000 0.201 232 E C 0.787 177.403 176.600 0.026 0.000 0.938 232 E CA 0.457 56.844 56.400 -0.022 0.000 0.944 232 E CB 0.332 30.054 29.700 0.037 0.000 0.937 232 E HN 0.210 nan 8.360 nan 0.000 0.495 233 D N -0.290 120.166 120.400 0.093 0.000 2.327 233 D HA 0.072 4.712 4.640 -0.000 0.000 0.205 233 D C 1.117 177.471 176.300 0.089 0.000 0.989 233 D CA 0.895 54.953 54.000 0.098 0.000 0.873 233 D CB 0.683 41.566 40.800 0.138 0.000 0.955 233 D HN 0.252 nan 8.370 nan 0.000 0.515 234 G N 0.616 109.476 108.800 0.099 0.000 2.137 234 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.237 234 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.237 234 G C -0.089 174.943 174.900 0.220 0.000 1.002 234 G CA -0.280 44.895 45.100 0.126 0.000 0.702 234 G HN 0.229 nan 8.290 nan 0.000 0.515 235 I N 0.985 121.725 120.570 0.284 0.000 2.328 235 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 235 I C 1.107 177.445 176.117 0.368 0.000 1.012 235 I CA -0.573 60.896 61.300 0.282 0.000 1.195 235 I CB 0.932 39.096 38.000 0.274 0.000 1.350 235 I HN 0.224 nan 8.210 nan 0.000 0.464 236 E N 3.993 124.339 120.200 0.243 0.000 2.170 236 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 236 E C 1.574 178.189 176.600 0.025 0.000 0.981 236 E CA 0.672 57.132 56.400 0.099 0.000 0.830 236 E CB 0.375 30.068 29.700 -0.012 0.000 0.775 236 E HN 0.722 nan 8.360 nan 0.000 0.470 237 E N 0.585 120.760 120.200 -0.041 0.000 2.097 237 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 237 E C 1.525 177.984 176.600 -0.235 0.000 1.000 237 E CA 1.340 57.617 56.400 -0.206 0.000 0.804 237 E CB -0.553 28.933 29.700 -0.357 0.000 0.740 237 E HN 0.381 nan 8.360 nan 0.000 0.454 238 Y N -0.464 119.808 120.300 -0.046 0.000 2.184 238 Y HA -0.096 4.454 4.550 -0.000 0.000 0.290 238 Y C 2.198 178.086 175.900 -0.020 0.000 1.129 238 Y CA 1.122 59.072 58.100 -0.250 0.000 1.144 238 Y CB -0.354 37.799 38.460 -0.512 0.000 0.995 238 Y HN 0.079 nan 8.280 nan 0.000 0.513 239 F N 1.009 121.071 119.950 0.187 0.000 2.234 239 F HA -0.091 4.436 4.527 0.000 0.000 0.299 239 F C 2.513 178.375 175.800 0.102 0.000 1.087 239 F CA 1.078 59.210 58.000 0.219 0.000 1.340 239 F CB -0.382 38.756 39.000 0.230 0.000 1.031 239 F HN -0.130 nan 8.300 nan 0.000 0.500 240 R N 1.184 121.666 120.500 -0.030 0.000 2.083 240 R HA -0.228 4.112 4.340 -0.000 0.000 0.237 240 R C 2.258 178.532 176.300 -0.044 0.000 1.137 240 R CA 2.167 58.191 56.100 -0.127 0.000 0.951 240 R CB -0.374 29.800 30.300 -0.210 0.000 0.851 240 R HN 0.411 nan 8.270 nan 0.000 0.434 241 K N -0.611 119.775 120.400 -0.023 0.000 2.365 241 K HA 0.064 4.384 4.320 -0.000 0.000 0.199 241 K C 1.671 178.330 176.600 0.099 0.000 1.045 241 K CA 1.188 57.493 56.287 0.030 0.000 0.962 241 K CB 0.051 32.557 32.500 0.010 0.000 0.759 241 K HN 0.179 nan 8.250 nan 0.000 0.469 242 A N 1.314 124.202 122.820 0.113 0.000 2.066 242 A HA 0.159 4.479 4.320 -0.000 0.000 0.218 242 A C 0.921 178.500 177.584 -0.009 0.000 1.157 242 A CA 0.395 52.515 52.037 0.139 0.000 0.670 242 A CB -0.262 18.902 19.000 0.273 0.000 0.804 242 A HN 0.310 nan 8.150 nan 0.000 0.453 243 I N 0.780 121.296 120.570 -0.090 0.000 2.404 243 I HA 0.250 4.420 4.170 -0.000 0.000 0.293 243 I C -0.769 175.365 176.117 0.027 0.000 0.992 243 I CA -0.833 60.386 61.300 -0.136 0.000 1.149 243 I CB 1.706 39.462 38.000 -0.406 0.000 1.315 243 I HN 0.137 nan 8.210 nan 0.000 0.446 244 Q N 7.016 126.833 119.800 0.028 0.000 2.230 244 Q HA 0.444 4.784 4.340 -0.000 0.000 0.248 244 Q C -2.371 173.676 176.000 0.079 0.000 0.915 244 Q CA -2.227 53.651 55.803 0.126 0.000 0.900 244 Q CB 0.881 29.739 28.738 0.200 0.000 1.229 244 Q HN 0.298 nan 8.270 nan 0.000 0.439 245 P HA 0.014 nan 4.420 nan 0.000 0.269 245 P C 0.611 177.975 177.300 0.105 0.000 1.209 245 P CA 0.037 63.225 63.100 0.146 0.000 0.776 245 P CB 0.459 32.273 31.700 0.191 0.000 0.876 246 M N 0.408 120.066 119.600 0.096 0.000 2.346 246 M HA -0.168 4.312 4.480 -0.000 0.000 0.263 246 M C 1.019 177.324 176.300 0.007 0.000 1.064 246 M CA 1.873 57.201 55.300 0.046 0.000 1.083 246 M CB -1.069 31.540 32.600 0.015 0.000 1.399 246 M HN 0.116 nan 8.290 nan 0.000 0.435 247 E N 1.592 121.813 120.200 0.035 0.000 2.153 247 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 247 E C 1.941 178.542 176.600 0.000 0.000 0.988 247 E CA 1.357 57.769 56.400 0.019 0.000 0.811 247 E CB -0.240 29.496 29.700 0.060 0.000 0.746 247 E HN 0.524 nan 8.360 nan 0.000 0.466 248 K N 0.842 121.242 120.400 -0.000 0.000 2.097 248 K HA -0.029 4.291 4.320 -0.000 0.000 0.206 248 K C 1.658 178.127 176.600 -0.218 0.000 1.049 248 K CA 1.402 57.625 56.287 -0.106 0.000 0.933 248 K CB -0.407 32.040 32.500 -0.088 0.000 0.717 248 K HN 0.102 nan 8.250 nan 0.000 0.442 249 A N -0.248 122.551 122.820 -0.035 0.000 2.239 249 A HA 0.035 4.355 4.320 -0.000 0.000 0.209 249 A C 1.664 179.313 177.584 0.107 0.000 1.171 249 A CA 1.089 53.172 52.037 0.077 0.000 0.768 249 A CB -0.066 19.076 19.000 0.235 0.000 0.790 249 A HN 0.153 nan 8.150 nan 0.000 0.478 250 V N -1.199 118.736 119.914 0.036 0.000 3.477 250 V HA 0.037 4.157 4.120 -0.000 0.000 0.297 250 V C 1.674 177.776 176.094 0.013 0.000 1.433 250 V CA 0.337 62.643 62.300 0.010 0.000 1.052 250 V CB 0.017 31.799 31.823 -0.069 0.000 0.895 250 V HN 0.603 nan 8.190 nan 0.000 0.438 251 E N 0.639 120.870 120.200 0.052 0.000 2.171 251 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 251 E C 1.774 178.416 176.600 0.071 0.000 0.997 251 E CA 1.637 58.062 56.400 0.041 0.000 0.810 251 E CB -0.038 29.647 29.700 -0.026 0.000 0.738 251 E HN 0.849 nan 8.360 nan 0.000 0.467 252 H N -0.601 118.421 119.070 -0.079 0.000 2.548 252 H HA 0.142 4.698 4.556 -0.000 0.000 0.265 252 H C 0.589 175.881 175.328 -0.061 0.000 0.969 252 H CA 0.048 56.054 56.048 -0.071 0.000 1.155 252 H CB -0.373 29.347 29.762 -0.070 0.000 1.394 252 H HN 0.042 nan 8.280 nan 0.000 0.570 253 L N 3.042 124.022 121.223 -0.405 0.000 2.357 253 L HA 0.344 4.684 4.340 -0.000 0.000 0.273 253 L C -2.060 174.716 176.870 -0.157 0.000 1.080 253 L CA -2.221 52.413 54.840 -0.344 0.000 0.803 253 L CB 1.321 43.164 42.059 -0.360 0.000 1.174 253 L HN 0.004 nan 8.230 nan 0.000 0.443 254 P HA 0.132 nan 4.420 nan 0.000 0.268 254 P C -1.263 176.019 177.300 -0.029 0.000 1.205 254 P CA -0.140 62.958 63.100 -0.004 0.000 0.771 254 P CB 0.765 32.450 31.700 -0.025 0.000 0.858 255 K N 1.016 121.415 120.400 -0.001 0.000 2.259 255 K HA 0.519 4.839 4.320 -0.000 0.000 0.249 255 K C -0.595 175.613 176.600 -0.652 0.000 0.942 255 K CA -1.117 54.837 56.287 -0.556 0.000 0.816 255 K CB 2.186 33.996 32.500 -1.149 0.000 1.155 255 K HN 0.283 nan 8.250 nan 0.000 0.428 256 V N -1.021 118.557 119.914 -0.560 0.000 2.409 256 V HA 0.518 4.638 4.120 -0.000 0.000 0.291 256 V C -0.937 174.936 176.094 -0.370 0.000 1.020 256 V CA -0.861 61.242 62.300 -0.329 0.000 0.848 256 V CB 0.729 32.472 31.823 -0.134 0.000 0.990 256 V HN 0.673 nan 8.190 nan 0.000 0.430 257 W N 6.008 127.272 121.300 -0.060 0.000 2.361 257 W HA 0.672 5.333 4.660 0.001 0.000 0.309 257 W C -0.045 176.455 176.519 -0.031 0.000 1.122 257 W CA -0.537 56.780 57.345 -0.047 0.000 1.208 257 W CB 1.815 31.241 29.460 -0.058 0.000 1.246 257 W HN 0.798 nan 8.180 nan 0.000 0.490 258 I N -0.133 120.523 120.570 0.144 0.000 2.750 258 I HA 0.536 4.705 4.170 -0.000 0.000 0.308 258 I C -0.058 176.104 176.117 0.075 0.000 1.016 258 I CA -1.327 60.019 61.300 0.077 0.000 1.098 258 I CB 1.599 39.608 38.000 0.015 0.000 1.279 258 I HN 0.167 nan 8.210 nan 0.000 0.454 259 K N 2.463 122.901 120.400 0.064 0.000 2.319 259 K HA 0.082 4.402 4.320 -0.000 0.000 0.265 259 K C 0.133 176.770 176.600 0.062 0.000 1.000 259 K CA -0.313 56.019 56.287 0.075 0.000 0.943 259 K CB 0.513 33.059 32.500 0.077 0.000 0.950 259 K HN 0.559 nan 8.250 nan 0.000 0.485 260 D N 0.655 121.131 120.400 0.127 0.000 2.133 260 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 260 D C 1.714 178.093 176.300 0.131 0.000 0.997 260 D CA 1.847 55.960 54.000 0.189 0.000 0.840 260 D CB -0.212 40.883 40.800 0.492 0.000 0.947 260 D HN 0.579 nan 8.370 nan 0.000 0.452 261 S N -0.561 115.220 115.700 0.136 0.000 2.515 261 S HA 0.105 4.575 4.470 -0.000 0.000 0.231 261 S C 1.763 176.425 174.600 0.105 0.000 0.987 261 S CA 0.708 58.972 58.200 0.108 0.000 0.936 261 S CB 0.159 63.424 63.200 0.110 0.000 0.766 261 S HN 0.259 nan 8.310 nan 0.000 0.528 262 A N 0.791 123.653 122.820 0.070 0.000 2.197 262 A HA 0.487 4.807 4.320 -0.000 0.000 0.210 262 A C 2.004 179.607 177.584 0.031 0.000 1.180 262 A CA 0.305 52.376 52.037 0.057 0.000 0.846 262 A CB -0.323 18.695 19.000 0.031 0.000 0.884 262 A HN 0.353 nan 8.150 nan 0.000 0.487 263 V N 0.369 120.265 119.914 -0.030 0.000 2.237 263 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 263 V C 3.070 179.194 176.094 0.049 0.000 1.046 263 V CA 2.168 64.404 62.300 -0.106 0.000 1.007 263 V CB -1.276 30.253 31.823 -0.489 0.000 0.638 263 V HN 0.550 nan 8.190 nan 0.000 0.445 264 A N -0.021 122.899 122.820 0.167 0.000 1.908 264 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 264 A C 2.436 180.300 177.584 0.467 0.000 1.181 264 A CA 2.263 54.523 52.037 0.372 0.000 0.627 264 A CB -0.895 18.314 19.000 0.348 0.000 0.818 264 A HN 0.607 nan 8.150 nan 0.000 0.445 265 A N -0.507 122.512 122.820 0.331 0.000 1.892 265 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 265 A C 2.248 179.794 177.584 -0.063 0.000 1.188 265 A CA 2.033 54.032 52.037 -0.065 0.000 0.631 265 A CB -1.080 17.870 19.000 -0.083 0.000 0.822 265 A HN 0.452 nan 8.150 nan 0.000 0.447 266 V N 0.632 120.546 119.914 -0.001 0.000 2.343 266 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 266 V C 2.944 179.030 176.094 -0.013 0.000 1.051 266 V CA 2.433 64.718 62.300 -0.026 0.000 1.036 266 V CB -1.437 30.371 31.823 -0.026 0.000 0.654 266 V HN 0.861 nan 8.190 nan 0.000 0.451 267 T N -3.004 111.573 114.554 0.038 0.000 3.007 267 T HA -0.181 4.169 4.350 -0.000 0.000 0.270 267 T C 1.473 176.124 174.700 -0.080 0.000 1.107 267 T CA 1.217 63.309 62.100 -0.013 0.000 1.118 267 T CB -0.471 68.401 68.868 0.007 0.000 0.889 267 T HN 0.630 nan 8.240 nan 0.000 0.506 268 H N 0.432 119.478 119.070 -0.040 0.000 2.551 268 H HA 0.354 4.909 4.556 -0.000 0.000 0.271 268 H C 1.786 177.036 175.328 -0.129 0.000 0.984 268 H CA 0.348 56.358 56.048 -0.064 0.000 1.164 268 H CB 0.488 30.217 29.762 -0.055 0.000 1.437 268 H HN 0.630 nan 8.280 nan 0.000 0.550 269 G N 0.675 109.443 108.800 -0.052 0.000 2.168 269 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.197 269 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.197 269 G C 0.390 175.224 174.900 -0.110 0.000 0.997 269 G CA -0.038 45.012 45.100 -0.084 0.000 0.658 269 G HN 0.559 nan 8.290 nan 0.000 0.513 270 A N 0.325 123.059 122.820 -0.143 0.000 2.388 270 A HA 0.576 4.896 4.320 -0.000 0.000 0.257 270 A C 0.326 177.848 177.584 -0.103 0.000 1.095 270 A CA 0.031 51.974 52.037 -0.157 0.000 0.791 270 A CB 0.409 19.273 19.000 -0.227 0.000 1.029 270 A HN 0.221 nan 8.150 nan 0.000 0.489 271 D N 0.098 120.444 120.400 -0.089 0.000 2.357 271 D HA 0.277 4.917 4.640 -0.000 0.000 0.242 271 D C -0.256 176.009 176.300 -0.059 0.000 1.153 271 D CA 0.087 54.047 54.000 -0.065 0.000 0.918 271 D CB 0.888 41.655 40.800 -0.055 0.000 1.181 271 D HN 0.352 nan 8.370 nan 0.000 0.435 272 L N 1.403 122.599 121.223 -0.045 0.000 2.261 272 L HA 0.439 4.779 4.340 -0.000 0.000 0.289 272 L C -0.320 176.534 176.870 -0.026 0.000 1.059 272 L CA -0.315 54.504 54.840 -0.034 0.000 0.816 272 L CB 0.266 42.306 42.059 -0.032 0.000 1.191 272 L HN 0.334 nan 8.230 nan 0.000 0.431 273 A N 4.398 127.206 122.820 -0.021 0.000 2.286 273 A HA 0.462 4.782 4.320 -0.000 0.000 0.286 273 A C 1.225 178.808 177.584 -0.002 0.000 1.097 273 A CA -0.281 51.748 52.037 -0.013 0.000 0.821 273 A CB 0.814 19.806 19.000 -0.013 0.000 1.076 273 A HN 0.688 nan 8.150 nan 0.000 0.490 274 V N 1.890 121.806 119.914 0.002 0.000 2.282 274 V HA -0.158 3.962 4.120 -0.000 0.000 0.249 274 V C -0.451 175.653 176.094 0.016 0.000 1.057 274 V CA 2.696 65.001 62.300 0.009 0.000 1.032 274 V CB -1.475 30.353 31.823 0.009 0.000 0.645 274 V HN 0.878 nan 8.190 nan 0.000 0.447 275 P HA -0.072 nan 4.420 nan 0.000 0.231 275 P C 1.303 178.621 177.300 0.030 0.000 1.158 275 P CA 1.682 64.796 63.100 0.024 0.000 0.763 275 P CB -0.294 31.420 31.700 0.023 0.000 0.805 276 G N -0.584 108.232 108.800 0.027 0.000 2.939 276 G HA2 0.116 4.076 3.960 -0.000 0.000 0.210 276 G HA3 0.116 4.076 3.960 -0.000 0.000 0.210 276 G C 0.610 175.533 174.900 0.038 0.000 1.160 276 G CA -0.174 44.945 45.100 0.033 0.000 0.770 276 G HN 0.226 nan 8.290 nan 0.000 0.543 277 I N 1.403 121.996 120.570 0.038 0.000 2.371 277 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 277 I C 1.360 177.516 176.117 0.065 0.000 1.028 277 I CA -0.591 60.741 61.300 0.052 0.000 1.345 277 I CB 1.930 39.957 38.000 0.044 0.000 1.407 277 I HN 0.078 nan 8.210 nan 0.000 0.501 278 A N 6.670 129.545 122.820 0.091 0.000 1.887 278 A HA 0.225 4.545 4.320 -0.000 0.000 0.210 278 A C 0.670 178.305 177.584 0.084 0.000 1.221 278 A CA 0.812 52.897 52.037 0.080 0.000 0.635 278 A CB 0.250 19.299 19.000 0.083 0.000 0.881 278 A HN 0.678 nan 8.150 nan 0.000 0.456 279 K N -1.110 119.387 120.400 0.162 0.000 2.512 279 K HA 0.699 5.019 4.320 -0.000 0.000 0.263 279 K C -1.342 175.473 176.600 0.359 0.000 0.966 279 K CA -0.486 55.912 56.287 0.185 0.000 0.851 279 K CB 2.526 35.044 32.500 0.031 0.000 1.395 279 K HN 0.443 nan 8.250 nan 0.000 0.440 280 L N -2.475 118.927 121.223 0.299 0.000 2.556 280 L HA 0.545 4.885 4.340 -0.000 0.000 0.257 280 L C -1.091 175.923 176.870 0.241 0.000 0.955 280 L CA -1.085 53.901 54.840 0.244 0.000 0.850 280 L CB 1.672 43.798 42.059 0.111 0.000 1.398 280 L HN 0.603 nan 8.230 nan 0.000 0.412 281 H N 1.061 120.271 119.070 0.233 0.000 2.790 281 H HA 0.557 5.113 4.556 -0.000 0.000 0.358 281 H C 0.461 175.840 175.328 0.086 0.000 1.103 281 H CA 0.459 56.607 56.048 0.166 0.000 1.426 281 H CB 1.429 31.247 29.762 0.094 0.000 1.424 281 H HN 0.923 nan 8.280 nan 0.000 0.599 282 A N 1.707 124.663 122.820 0.227 0.000 2.332 282 A HA 0.444 4.764 4.320 -0.000 0.000 0.258 282 A C 1.337 178.967 177.584 0.077 0.000 1.087 282 A CA 0.135 52.243 52.037 0.118 0.000 0.802 282 A CB -0.368 18.686 19.000 0.090 0.000 1.042 282 A HN 1.081 nan 8.150 nan 0.000 0.489 283 G N -0.347 108.482 108.800 0.049 0.000 2.143 283 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.248 283 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.248 283 G C 0.052 174.964 174.900 0.020 0.000 0.991 283 G CA 0.290 45.406 45.100 0.026 0.000 0.689 283 G HN 0.773 nan 8.290 nan 0.000 0.522 284 I N 0.786 121.373 120.570 0.029 0.000 2.471 284 I HA 0.259 4.429 4.170 -0.000 0.000 0.286 284 I C 0.844 176.967 176.117 0.011 0.000 1.079 284 I CA 0.207 61.516 61.300 0.016 0.000 1.398 284 I CB 0.710 38.721 38.000 0.018 0.000 1.403 284 I HN 0.046 nan 8.210 nan 0.000 0.530 285 K N 6.154 126.557 120.400 0.005 0.000 2.185 285 K HA 0.537 4.857 4.320 -0.000 0.000 0.240 285 K C -0.390 176.211 176.600 0.001 0.000 0.983 285 K CA -1.019 55.271 56.287 0.005 0.000 0.873 285 K CB 1.168 33.671 32.500 0.005 0.000 1.118 285 K HN 0.432 nan 8.250 nan 0.000 0.441 286 R N 0.453 120.954 120.500 0.002 0.000 2.484 286 R HA 0.036 4.376 4.340 -0.000 0.000 0.293 286 R C 0.773 177.072 176.300 -0.002 0.000 1.023 286 R CA 1.195 57.294 56.100 -0.001 0.000 1.037 286 R CB 0.105 30.405 30.300 -0.000 0.000 0.951 286 R HN 1.044 nan 8.270 nan 0.000 0.418 287 G N 2.485 111.282 108.800 -0.005 0.000 2.213 287 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.236 287 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.236 287 G C -0.158 174.738 174.900 -0.006 0.000 0.991 287 G CA -0.152 44.945 45.100 -0.004 0.000 0.629 287 G HN 0.590 nan 8.290 nan 0.000 0.517 288 D N 0.315 120.710 120.400 -0.008 0.000 2.423 288 D HA 0.399 5.039 4.640 -0.000 0.000 0.238 288 D C 0.653 176.941 176.300 -0.021 0.000 1.142 288 D CA -0.245 53.747 54.000 -0.013 0.000 0.884 288 D CB 1.164 41.955 40.800 -0.016 0.000 1.199 288 D HN 0.319 nan 8.370 nan 0.000 0.438 289 L N 3.359 124.567 121.223 -0.027 0.000 2.361 289 L HA 0.270 4.610 4.340 -0.000 0.000 0.278 289 L C -0.543 176.292 176.870 -0.060 0.000 1.113 289 L CA -0.196 54.623 54.840 -0.035 0.000 0.849 289 L CB 0.538 42.579 42.059 -0.030 0.000 1.155 289 L HN 0.201 nan 8.230 nan 0.000 0.452 290 V N 2.781 122.659 119.914 -0.060 0.000 2.864 290 V HA 0.967 5.087 4.120 -0.000 0.000 0.314 290 V C -0.061 175.976 176.094 -0.095 0.000 1.073 290 V CA -0.543 61.706 62.300 -0.086 0.000 0.956 290 V CB 1.370 33.144 31.823 -0.081 0.000 1.023 290 V HN 1.017 nan 8.190 nan 0.000 0.435 291 A N 4.520 127.255 122.820 -0.141 0.000 2.260 291 A HA 0.802 5.122 4.320 -0.000 0.000 0.308 291 A C -0.259 177.202 177.584 -0.204 0.000 1.254 291 A CA -0.615 51.334 52.037 -0.146 0.000 0.874 291 A CB 0.082 18.983 19.000 -0.165 0.000 1.153 291 A HN 0.882 nan 8.150 nan 0.000 0.527 292 I N 4.085 124.573 120.570 -0.137 0.000 2.352 292 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 292 I C -0.176 175.852 176.117 -0.148 0.000 1.036 292 I CA 0.078 61.289 61.300 -0.149 0.000 1.336 292 I CB 0.749 38.702 38.000 -0.079 0.000 1.407 292 I HN 0.520 nan 8.210 nan 0.000 0.497 293 M N 4.773 124.236 119.600 -0.228 0.000 2.602 293 M HA 0.394 4.874 4.480 -0.000 0.000 0.312 293 M C 0.195 176.501 176.300 0.011 0.000 1.181 293 M CA -0.757 54.459 55.300 -0.141 0.000 0.910 293 M CB 1.770 34.182 32.600 -0.312 0.000 1.723 293 M HN 0.582 nan 8.290 nan 0.000 0.459 294 T N -1.391 113.221 114.554 0.097 0.000 2.754 294 T HA 0.490 4.840 4.350 -0.000 0.000 0.286 294 T C 1.131 175.995 174.700 0.273 0.000 0.997 294 T CA -0.686 61.492 62.100 0.131 0.000 0.982 294 T CB 0.674 69.616 68.868 0.123 0.000 1.027 294 T HN 0.600 nan 8.240 nan 0.000 0.529 295 L N 0.061 121.411 121.223 0.213 0.000 2.622 295 L HA 0.117 4.457 4.340 -0.000 0.000 0.233 295 L C 2.216 179.164 176.870 0.131 0.000 1.156 295 L CA 0.834 55.773 54.840 0.164 0.000 0.866 295 L CB -0.433 41.684 42.059 0.097 0.000 0.980 295 L HN 0.705 nan 8.230 nan 0.000 0.448 296 K N -0.752 119.755 120.400 0.179 0.000 2.372 296 K HA 0.066 4.386 4.320 -0.000 0.000 0.200 296 K C -0.272 176.426 176.600 0.163 0.000 1.022 296 K CA -0.128 56.247 56.287 0.147 0.000 1.125 296 K CB 0.443 33.042 32.500 0.165 0.000 0.855 296 K HN 0.080 nan 8.250 nan 0.000 0.524 297 D N 2.094 122.630 120.400 0.226 0.000 2.800 297 D HA -0.146 4.494 4.640 -0.000 0.000 0.232 297 D C -0.860 175.551 176.300 0.185 0.000 1.137 297 D CA 1.109 55.257 54.000 0.248 0.000 0.718 297 D CB -0.891 40.042 40.800 0.222 0.000 1.084 297 D HN 0.439 nan 8.370 nan 0.000 0.432 298 E N 0.083 120.401 120.200 0.196 0.000 2.301 298 E HA 0.369 4.719 4.350 -0.000 0.000 0.275 298 E C 0.307 176.985 176.600 0.130 0.000 1.030 298 E CA -0.879 55.642 56.400 0.201 0.000 0.852 298 E CB 1.353 31.244 29.700 0.318 0.000 1.060 298 E HN 0.060 nan 8.360 nan 0.000 0.401 299 L N 4.291 125.567 121.223 0.088 0.000 2.433 299 L HA 0.019 4.359 4.340 -0.000 0.000 0.275 299 L C 0.161 177.066 176.870 0.058 0.000 1.128 299 L CA 0.493 55.350 54.840 0.029 0.000 0.875 299 L CB 0.817 42.853 42.059 -0.039 0.000 1.171 299 L HN 0.536 nan 8.230 nan 0.000 0.463 300 V N 4.828 124.768 119.914 0.044 0.000 2.436 300 V HA 0.500 4.620 4.120 -0.000 0.000 0.240 300 V C 0.861 177.011 176.094 0.093 0.000 1.040 300 V CA 0.972 63.297 62.300 0.041 0.000 1.052 300 V CB -0.484 31.336 31.823 -0.005 0.000 0.707 300 V HN 0.946 nan 8.190 nan 0.000 0.469 301 A N -0.890 121.990 122.820 0.100 0.000 2.601 301 A HA 0.725 5.045 4.320 -0.000 0.000 0.291 301 A C -1.599 176.063 177.584 0.129 0.000 1.075 301 A CA -0.519 51.602 52.037 0.141 0.000 0.671 301 A CB 1.076 20.092 19.000 0.026 0.000 1.277 301 A HN 0.158 nan 8.150 nan 0.000 0.417 302 L N 0.510 121.833 121.223 0.166 0.000 2.331 302 L HA 0.828 5.168 4.340 -0.000 0.000 0.275 302 L C 0.698 177.585 176.870 0.028 0.000 1.022 302 L CA -0.361 54.536 54.840 0.095 0.000 0.812 302 L CB 2.025 44.184 42.059 0.166 0.000 1.257 302 L HN 1.049 nan 8.230 nan 0.000 0.435 303 G N 1.048 109.847 108.800 -0.002 0.000 2.649 303 G HA2 0.442 4.402 3.960 -0.000 0.000 0.290 303 G HA3 0.442 4.402 3.960 -0.000 0.000 0.290 303 G C -1.834 173.053 174.900 -0.021 0.000 1.426 303 G CA -0.662 44.428 45.100 -0.017 0.000 0.794 303 G HN 0.365 nan 8.290 nan 0.000 0.483 304 K N 0.298 120.685 120.400 -0.021 0.000 2.206 304 K HA 0.618 4.938 4.320 -0.000 0.000 0.264 304 K C 0.100 176.687 176.600 -0.021 0.000 0.967 304 K CA -0.461 55.814 56.287 -0.019 0.000 0.844 304 K CB 2.112 34.603 32.500 -0.015 0.000 1.099 304 K HN 0.662 nan 8.250 nan 0.000 0.441 305 A N 4.056 126.864 122.820 -0.020 0.000 2.492 305 A HA 0.079 4.399 4.320 -0.000 0.000 0.254 305 A C 0.831 178.407 177.584 -0.013 0.000 1.091 305 A CA 0.024 52.051 52.037 -0.017 0.000 0.768 305 A CB 0.138 19.130 19.000 -0.014 0.000 1.028 305 A HN 0.719 nan 8.150 nan 0.000 0.498 306 M N 1.599 121.192 119.600 -0.012 0.000 2.441 306 M HA 0.269 4.749 4.480 -0.000 0.000 0.244 306 M C 0.137 176.434 176.300 -0.006 0.000 1.122 306 M CA 1.030 56.324 55.300 -0.010 0.000 1.041 306 M CB -0.851 31.742 32.600 -0.013 0.000 1.438 306 M HN 0.717 nan 8.290 nan 0.000 0.484 307 M N -0.313 119.285 119.600 -0.004 0.000 2.593 307 M HA 0.305 4.785 4.480 -0.000 0.000 0.290 307 M C 0.226 176.528 176.300 0.003 0.000 1.244 307 M CA -0.630 54.670 55.300 0.000 0.000 0.857 307 M CB 2.572 35.172 32.600 0.002 0.000 1.738 307 M HN 0.049 nan 8.290 nan 0.000 0.461 308 T N -1.823 112.735 114.554 0.007 0.000 2.788 308 T HA 0.264 4.614 4.350 -0.000 0.000 0.287 308 T C 0.916 175.625 174.700 0.017 0.000 1.007 308 T CA -0.568 61.538 62.100 0.011 0.000 1.005 308 T CB 1.010 69.885 68.868 0.012 0.000 1.012 308 T HN 0.590 nan 8.240 nan 0.000 0.530 309 S N 0.456 116.171 115.700 0.024 0.000 2.370 309 S HA -0.150 4.320 4.470 -0.000 0.000 0.226 309 S C 2.276 176.895 174.600 0.032 0.000 1.033 309 S CA 1.087 59.308 58.200 0.035 0.000 1.011 309 S CB -0.428 62.801 63.200 0.048 0.000 0.852 309 S HN 0.671 nan 8.310 nan 0.000 0.457 310 Q N 0.769 120.585 119.800 0.026 0.000 2.119 310 Q HA -0.066 4.274 4.340 -0.000 0.000 0.201 310 Q C 2.040 178.052 176.000 0.019 0.000 0.972 310 Q CA 1.113 56.930 55.803 0.023 0.000 0.847 310 Q CB -0.316 28.433 28.738 0.019 0.000 0.903 310 Q HN 0.656 nan 8.270 nan 0.000 0.433 311 E N -0.052 120.157 120.200 0.016 0.000 2.106 311 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 311 E C 2.057 178.666 176.600 0.014 0.000 0.984 311 E CA 0.751 57.158 56.400 0.013 0.000 0.806 311 E CB -0.035 29.671 29.700 0.009 0.000 0.750 311 E HN 0.313 nan 8.360 nan 0.000 0.458 312 M N 0.160 119.770 119.600 0.016 0.000 2.159 312 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 312 M C 2.333 178.647 176.300 0.022 0.000 1.063 312 M CA 0.948 56.259 55.300 0.018 0.000 1.110 312 M CB -0.087 32.525 32.600 0.020 0.000 1.374 312 M HN 0.138 nan 8.290 nan 0.000 0.411 313 L N 0.264 121.502 121.223 0.026 0.000 2.095 313 L HA -0.080 4.260 4.340 -0.000 0.000 0.204 313 L C 2.048 178.931 176.870 0.021 0.000 1.080 313 L CA 1.802 56.658 54.840 0.027 0.000 0.759 313 L CB -0.218 41.859 42.059 0.030 0.000 0.914 313 L HN 0.196 nan 8.230 nan 0.000 0.439 314 E N -0.623 119.587 120.200 0.018 0.000 2.122 314 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 314 E C 0.429 177.036 176.600 0.013 0.000 0.977 314 E CA 0.333 56.742 56.400 0.014 0.000 0.820 314 E CB 0.116 29.823 29.700 0.013 0.000 0.770 314 E HN 0.418 nan 8.360 nan 0.000 0.462 315 K N 0.452 120.860 120.400 0.012 0.000 2.180 315 K HA 0.064 4.384 4.320 -0.000 0.000 0.251 315 K C 1.040 177.646 176.600 0.011 0.000 1.014 315 K CA 0.605 56.898 56.287 0.010 0.000 0.913 315 K CB 0.902 33.407 32.500 0.008 0.000 1.008 315 K HN 0.088 nan 8.250 nan 0.000 0.490 316 T N -2.183 112.377 114.554 0.010 0.000 2.959 316 T HA 0.180 4.530 4.350 -0.000 0.000 0.254 316 T C 0.294 175.000 174.700 0.010 0.000 1.003 316 T CA -0.150 61.957 62.100 0.011 0.000 0.950 316 T CB 0.467 69.342 68.868 0.011 0.000 1.090 316 T HN 0.203 nan 8.240 nan 0.000 0.503 317 K N 0.697 121.101 120.400 0.007 0.000 2.482 317 K HA 0.727 5.047 4.320 -0.000 0.000 0.257 317 K C -0.013 176.588 176.600 0.002 0.000 0.969 317 K CA -0.114 56.176 56.287 0.005 0.000 0.842 317 K CB 1.982 34.484 32.500 0.004 0.000 1.359 317 K HN 0.472 nan 8.250 nan 0.000 0.441 318 G N 0.787 109.586 108.800 -0.002 0.000 2.539 318 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.686 318 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.686 318 G C -1.089 173.806 174.900 -0.008 0.000 1.258 318 G CA -1.093 44.004 45.100 -0.005 0.000 0.846 318 G HN 0.281 nan 8.290 nan 0.000 0.647 319 I N 1.819 122.381 120.570 -0.013 0.000 2.436 319 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 319 I C 1.642 177.750 176.117 -0.014 0.000 1.083 319 I CA 0.733 62.023 61.300 -0.017 0.000 1.372 319 I CB 0.336 38.323 38.000 -0.023 0.000 1.408 319 I HN 0.918 nan 8.210 nan 0.000 0.516 320 A N 7.106 129.919 122.820 -0.013 0.000 1.878 320 A HA 0.171 4.491 4.320 -0.000 0.000 0.213 320 A C 0.816 178.391 177.584 -0.016 0.000 1.192 320 A CA 0.712 52.742 52.037 -0.011 0.000 0.619 320 A CB 0.244 19.240 19.000 -0.007 0.000 0.837 320 A HN 0.448 nan 8.150 nan 0.000 0.446 321 V N 1.092 120.993 119.914 -0.023 0.000 2.577 321 V HA 0.303 4.423 4.120 -0.000 0.000 0.303 321 V C -1.480 174.595 176.094 -0.031 0.000 1.042 321 V CA -0.872 61.412 62.300 -0.028 0.000 0.872 321 V CB 1.677 33.479 31.823 -0.035 0.000 0.998 321 V HN 0.404 nan 8.190 nan 0.000 0.423 322 D N 3.888 124.271 120.400 -0.029 0.000 2.352 322 D HA 0.233 4.873 4.640 -0.000 0.000 0.245 322 D C -0.115 176.164 176.300 -0.035 0.000 1.224 322 D CA 0.062 54.042 54.000 -0.032 0.000 0.879 322 D CB 1.252 42.035 40.800 -0.028 0.000 1.057 322 D HN 0.270 nan 8.370 nan 0.000 0.491 323 V N 5.029 124.918 119.914 -0.042 0.000 2.479 323 V HA 0.066 4.186 4.120 -0.000 0.000 0.281 323 V C 1.320 177.384 176.094 -0.049 0.000 1.031 323 V CA 0.448 62.722 62.300 -0.044 0.000 1.038 323 V CB 0.971 32.763 31.823 -0.052 0.000 0.981 323 V HN 0.612 nan 8.190 nan 0.000 0.478 324 E N 2.820 122.993 120.200 -0.045 0.000 2.367 324 E HA 0.194 4.544 4.350 -0.000 0.000 0.204 324 E C -0.105 176.445 176.600 -0.083 0.000 0.840 324 E CA 0.063 56.432 56.400 -0.052 0.000 1.051 324 E CB 0.623 30.304 29.700 -0.031 0.000 1.051 324 E HN 0.436 nan 8.360 nan 0.000 0.509 325 K N 1.730 122.075 120.400 -0.091 0.000 2.640 325 K HA 0.360 4.680 4.320 -0.000 0.000 0.245 325 K C -1.040 175.386 176.600 -0.290 0.000 0.962 325 K CA -0.403 55.753 56.287 -0.219 0.000 0.896 325 K CB 2.489 34.881 32.500 -0.181 0.000 1.147 325 K HN -0.134 nan 8.250 nan 0.000 0.445 326 V N 4.447 124.154 119.914 -0.345 0.000 2.432 326 V HA 0.311 4.431 4.120 -0.000 0.000 0.275 326 V C 0.625 176.475 176.094 -0.405 0.000 1.043 326 V CA -0.166 61.983 62.300 -0.251 0.000 0.925 326 V CB 0.500 32.223 31.823 -0.167 0.000 0.985 326 V HN 0.635 nan 8.190 nan 0.000 0.466 327 F N 1.905 121.823 119.950 -0.054 0.000 2.602 327 F HA 0.336 4.863 4.527 -0.001 0.000 0.284 327 F C 1.153 176.886 175.800 -0.112 0.000 1.111 327 F CA -0.046 57.941 58.000 -0.021 0.000 1.405 327 F CB 0.404 39.416 39.000 0.021 0.000 1.121 327 F HN 0.338 nan 8.300 nan 0.000 0.603 328 M N 2.936 122.490 119.600 -0.076 0.000 2.219 328 M HA 0.253 4.733 4.480 -0.000 0.000 0.353 328 M C -2.412 173.632 176.300 -0.427 0.000 1.304 328 M CA -1.763 53.279 55.300 -0.431 0.000 1.115 328 M CB 0.692 33.143 32.600 -0.248 0.000 1.664 328 M HN -0.270 nan 8.290 nan 0.000 0.459 329 P HA 0.055 nan 4.420 nan 0.000 0.267 329 P C -0.414 176.742 177.300 -0.239 0.000 1.200 329 P CA 0.180 63.022 63.100 -0.430 0.000 0.772 329 P CB 0.460 31.845 31.700 -0.526 0.000 0.855 330 R N 1.591 122.015 120.500 -0.127 0.000 2.152 330 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 330 R C 1.011 177.412 176.300 0.168 0.000 1.117 330 R CA 1.615 57.671 56.100 -0.073 0.000 0.981 330 R CB -0.337 29.771 30.300 -0.319 0.000 0.870 330 R HN 0.621 nan 8.270 nan 0.000 0.451 331 D N -1.641 118.877 120.400 0.196 0.000 2.363 331 D HA -0.072 4.568 4.640 -0.000 0.000 0.214 331 D C 0.872 177.426 176.300 0.422 0.000 1.093 331 D CA -0.084 54.083 54.000 0.277 0.000 0.837 331 D CB -0.221 40.718 40.800 0.231 0.000 0.948 331 D HN 0.092 nan 8.370 nan 0.000 0.507 332 W N 0.584 122.002 121.300 0.198 0.000 2.418 332 W HA 0.132 4.792 4.660 0.001 0.000 0.292 332 W C 0.110 176.629 176.519 0.001 0.000 1.213 332 W CA 0.201 57.672 57.345 0.211 0.000 1.283 332 W CB -0.523 29.132 29.460 0.325 0.000 1.119 332 W HN -0.090 nan 8.180 nan 0.000 0.542 333 Y N 0.625 121.073 120.300 0.247 0.000 2.446 333 Y HA 0.363 4.913 4.550 0.000 0.000 0.345 333 Y C -1.671 174.123 175.900 -0.177 0.000 0.984 333 Y CA -3.123 54.963 58.100 -0.023 0.000 1.058 333 Y CB 1.003 39.496 38.460 0.054 0.000 1.220 333 Y HN -0.374 nan 8.280 nan 0.000 0.455 334 P HA 0.119 nan 4.420 nan 0.000 0.274 334 P C -1.286 175.825 177.300 -0.314 0.000 1.231 334 P CA -0.593 62.276 63.100 -0.384 0.000 0.790 334 P CB 0.974 32.294 31.700 -0.633 0.000 0.951 335 K N 1.891 122.060 120.400 -0.384 0.000 2.363 335 K HA 0.113 4.433 4.320 -0.000 0.000 0.289 335 K C 0.327 176.547 176.600 -0.633 0.000 1.063 335 K CA -0.273 55.584 56.287 -0.718 0.000 0.967 335 K CB 0.027 31.829 32.500 -1.164 0.000 0.987 335 K HN 0.283 nan 8.250 nan 0.000 0.473 336 L N 2.722 123.704 121.223 -0.401 0.000 2.858 336 L HA 0.198 4.538 4.340 -0.000 0.000 0.251 336 L C -0.322 176.497 176.870 -0.086 0.000 1.149 336 L CA -0.169 54.542 54.840 -0.214 0.000 0.955 336 L CB -0.405 41.601 42.059 -0.088 0.000 1.289 336 L HN 0.602 nan 8.230 nan 0.000 0.542 337 W N 0.221 121.485 121.300 -0.061 0.000 2.141 337 W HA 0.616 5.276 4.660 0.001 0.000 0.354 337 W C -0.017 176.479 176.519 -0.039 0.000 1.297 337 W CA -0.706 56.612 57.345 -0.045 0.000 1.380 337 W CB 0.185 29.613 29.460 -0.054 0.000 1.168 337 W HN -0.048 nan 8.180 nan 0.000 0.639 338 E N 0.882 121.248 120.200 0.277 0.000 2.339 338 E HA 0.271 4.621 4.350 -0.000 0.000 0.262 338 E C -0.278 176.453 176.600 0.217 0.000 0.934 338 E CA -1.219 55.276 56.400 0.159 0.000 0.802 338 E CB 1.850 31.600 29.700 0.083 0.000 1.275 338 E HN 0.329 nan 8.360 nan 0.000 0.427 339 K N 0.000 120.481 120.400 0.134 0.000 2.780 339 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 339 K CA 0.000 56.353 56.287 0.110 0.000 0.838 339 K CB 0.000 32.539 32.500 0.065 0.000 1.064 339 K HN 0.000 nan 8.250 nan 0.000 0.543