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 3gwp_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXLESTKQFL KKYNINDRVL KLYETAXNDI QNQFKILDDI REFNQLKVLN DATA SEQUENCE AFQEERISEA HFTNSSGYGY GDIGRDSLDA VYARVFNTES ALVRPHFVNG DATA SEQUENCE THALGAALFG NLRPGNTXLS VCGEPYDTLH DVIGITENSN XGSLKEFGIN DATA SEQUENCE YKQVDLKEDG KPNLEEIEKV LKEDESITLV HIQRSTGYGW RRALLIEDIK DATA SEQUENCE SIVDCVKNIR KDIICFVDNC YGEFXDTKEP TDVGADLIAG SLIXNIGGGI DATA SEQUENCE APTGGYLAGT KDCIEKTSYR LTVPGIGGEC GSTFGVVRSX YQGLFLAPHI DATA SEQUENCE SXEALKGAIL CSRIXELAGF EVXPKYDEKR SDIIQSIKFN DKDKLIEFCK DATA SEQUENCE GIQTGSPIDS FVSCEPWDXP GYTDQVIXAA GAFIQGSSIE LSADAPIREP DATA SEQUENCE YIAYLQGGLT FDHAKIGILI ALSRIVK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.937 174.900 0.062 0.000 0.946 0 G CA 0.000 45.126 45.100 0.044 0.000 0.502 3 E N 0.383 120.616 120.200 0.054 0.000 2.153 3 E HA -0.105 4.246 4.350 0.002 0.000 0.194 3 E C 1.470 178.113 176.600 0.072 0.000 0.988 3 E CA 2.075 58.509 56.400 0.057 0.000 0.811 3 E CB 0.242 29.970 29.700 0.046 0.000 0.746 3 E HN 0.586 nan 8.360 nan 0.000 0.466 4 S N -0.609 115.138 115.700 0.079 0.000 2.368 4 S HA -0.141 4.330 4.470 0.002 0.000 0.225 4 S C 1.989 176.683 174.600 0.156 0.000 1.030 4 S CA 1.527 59.795 58.200 0.112 0.000 0.999 4 S CB -0.596 62.667 63.200 0.106 0.000 0.844 4 S HN 0.378 nan 8.310 nan 0.000 0.459 5 T N 2.233 116.852 114.554 0.108 0.000 2.708 5 T HA -0.069 4.282 4.350 0.002 0.000 0.266 5 T C 1.857 176.628 174.700 0.118 0.000 1.037 5 T CA 1.400 63.554 62.100 0.091 0.000 1.146 5 T CB -0.271 68.614 68.868 0.028 0.000 0.865 5 T HN 0.247 nan 8.240 nan 0.000 0.435 6 K N 1.015 121.471 120.400 0.092 0.000 2.020 6 K HA -0.145 4.176 4.320 0.002 0.000 0.212 6 K C 2.492 179.158 176.600 0.109 0.000 1.050 6 K CA 1.353 57.692 56.287 0.086 0.000 0.929 6 K CB -0.323 32.220 32.500 0.071 0.000 0.714 6 K HN 0.162 nan 8.250 nan 0.000 0.443 7 Q N -0.653 119.214 119.800 0.112 0.000 2.170 7 Q HA -0.075 4.266 4.340 0.002 0.000 0.203 7 Q C 1.759 177.832 176.000 0.123 0.000 0.976 7 Q CA 1.365 57.224 55.803 0.093 0.000 0.858 7 Q CB -0.231 28.547 28.738 0.067 0.000 0.907 7 Q HN 0.290 nan 8.270 nan 0.000 0.433 8 F N -0.298 119.685 119.950 0.055 0.000 2.146 8 F HA -0.068 4.460 4.527 0.002 0.000 0.298 8 F C 1.527 177.418 175.800 0.152 0.000 1.096 8 F CA 1.050 59.102 58.000 0.087 0.000 1.275 8 F CB -0.103 38.947 39.000 0.083 0.000 1.008 8 F HN 0.068 nan 8.300 nan 0.000 0.480 9 L N 0.296 121.746 121.223 0.379 0.000 2.191 9 L HA -0.232 4.109 4.340 0.002 0.000 0.212 9 L C 2.718 179.741 176.870 0.256 0.000 1.103 9 L CA 1.545 56.555 54.840 0.284 0.000 0.769 9 L CB -1.240 40.876 42.059 0.094 0.000 0.908 9 L HN 0.157 nan 8.230 nan 0.000 0.438 10 K N 0.842 121.340 120.400 0.164 0.000 2.211 10 K HA -0.183 4.138 4.320 0.002 0.000 0.204 10 K C 2.370 179.014 176.600 0.074 0.000 1.047 10 K CA 1.854 58.199 56.287 0.097 0.000 0.935 10 K CB -1.248 31.283 32.500 0.052 0.000 0.728 10 K HN 0.474 nan 8.250 nan 0.000 0.452 11 K N -0.158 120.279 120.400 0.062 0.000 2.209 11 K HA -0.068 4.254 4.320 0.002 0.000 0.204 11 K C 1.920 178.456 176.600 -0.107 0.000 1.048 11 K CA 1.538 57.778 56.287 -0.077 0.000 0.940 11 K CB -0.784 31.586 32.500 -0.217 0.000 0.729 11 K HN 0.747 nan 8.250 nan 0.000 0.451 12 Y N 0.576 120.895 120.300 0.031 0.000 2.461 12 Y HA 0.185 4.736 4.550 0.002 0.000 0.277 12 Y C 0.378 176.286 175.900 0.013 0.000 1.182 12 Y CA -0.415 57.701 58.100 0.026 0.000 1.276 12 Y CB -0.021 38.461 38.460 0.036 0.000 1.087 12 Y HN 0.370 nan 8.280 nan 0.000 0.519 13 N N 0.477 119.255 118.700 0.129 0.000 2.756 13 N HA -0.202 4.539 4.740 0.002 0.000 0.248 13 N C -0.945 174.618 175.510 0.088 0.000 1.062 13 N CA 0.655 53.754 53.050 0.082 0.000 0.696 13 N CB -1.776 36.744 38.487 0.055 0.000 0.946 13 N HN 0.389 nan 8.380 nan 0.000 0.548 14 I N 1.106 121.735 120.570 0.098 0.000 2.256 14 I HA 0.050 4.221 4.170 0.002 0.000 0.294 14 I C 0.789 176.943 176.117 0.061 0.000 1.127 14 I CA -0.804 60.537 61.300 0.069 0.000 1.247 14 I CB -0.043 37.986 38.000 0.048 0.000 1.460 14 I HN 0.197 nan 8.210 nan 0.000 0.511 15 N N 3.605 122.340 118.700 0.059 0.000 2.267 15 N HA -0.062 4.679 4.740 0.002 0.000 0.226 15 N C 0.459 176.003 175.510 0.057 0.000 1.314 15 N CA -0.084 52.998 53.050 0.054 0.000 0.887 15 N CB 0.584 39.103 38.487 0.053 0.000 1.120 15 N HN 0.269 nan 8.380 nan 0.000 0.440 16 D N -0.768 119.662 120.400 0.051 0.000 2.178 16 D HA -0.151 4.490 4.640 0.002 0.000 0.202 16 D C 1.732 178.066 176.300 0.057 0.000 0.974 16 D CA 0.933 54.965 54.000 0.052 0.000 0.841 16 D CB -0.230 40.596 40.800 0.042 0.000 0.953 16 D HN 0.658 nan 8.370 nan 0.000 0.478 17 R N 0.832 121.365 120.500 0.055 0.000 2.080 17 R HA -0.129 4.212 4.340 0.002 0.000 0.236 17 R C 1.973 178.318 176.300 0.076 0.000 1.137 17 R CA 1.287 57.422 56.100 0.058 0.000 0.943 17 R CB -0.350 29.983 30.300 0.055 0.000 0.846 17 R HN 0.031 nan 8.270 nan 0.000 0.431 18 V N 1.286 121.251 119.914 0.086 0.000 2.427 18 V HA -0.214 3.907 4.120 0.002 0.000 0.248 18 V C 2.297 178.469 176.094 0.130 0.000 1.051 18 V CA 1.397 63.761 62.300 0.107 0.000 1.048 18 V CB -0.447 31.433 31.823 0.095 0.000 0.666 18 V HN 0.326 nan 8.190 nan 0.000 0.456 19 L N 1.031 122.321 121.223 0.111 0.000 2.056 19 L HA -0.093 4.248 4.340 0.002 0.000 0.207 19 L C 2.622 179.596 176.870 0.174 0.000 1.078 19 L CA 2.687 57.615 54.840 0.148 0.000 0.749 19 L CB -0.868 41.251 42.059 0.100 0.000 0.901 19 L HN 0.324 nan 8.230 nan 0.000 0.433 20 K N -0.896 119.567 120.400 0.105 0.000 2.103 20 K HA -0.092 4.230 4.320 0.002 0.000 0.204 20 K C 1.972 178.603 176.600 0.051 0.000 1.052 20 K CA 1.612 57.939 56.287 0.066 0.000 0.945 20 K CB -1.312 31.214 32.500 0.043 0.000 0.722 20 K HN 0.342 nan 8.250 nan 0.000 0.443 21 L N -0.256 121.011 121.223 0.074 0.000 2.141 21 L HA 0.009 4.350 4.340 0.002 0.000 0.209 21 L C 2.449 179.361 176.870 0.070 0.000 1.094 21 L CA 1.824 56.701 54.840 0.061 0.000 0.763 21 L CB -0.528 41.581 42.059 0.083 0.000 0.908 21 L HN 0.600 nan 8.230 nan 0.000 0.437 22 Y N 0.470 120.782 120.300 0.019 0.000 2.163 22 Y HA -0.214 4.337 4.550 0.002 0.000 0.288 22 Y C 2.295 178.197 175.900 0.002 0.000 1.136 22 Y CA 2.047 60.157 58.100 0.016 0.000 1.147 22 Y CB -0.352 38.117 38.460 0.015 0.000 0.987 22 Y HN 0.335 nan 8.280 nan 0.000 0.509 23 E N -0.453 119.564 120.200 -0.305 0.000 2.118 23 E HA -0.188 4.163 4.350 0.002 0.000 0.195 23 E C 2.045 178.470 176.600 -0.293 0.000 0.992 23 E CA 1.962 58.140 56.400 -0.370 0.000 0.804 23 E CB -0.216 29.426 29.700 -0.097 0.000 0.741 23 E HN 0.489 nan 8.360 nan 0.000 0.458 24 T N 1.112 115.557 114.554 -0.182 0.000 2.777 24 T HA -0.039 4.313 4.350 0.002 0.000 0.266 24 T C 0.992 175.575 174.700 -0.195 0.000 1.040 24 T CA 0.788 62.799 62.100 -0.149 0.000 1.141 24 T CB -0.148 68.665 68.868 -0.091 0.000 0.868 24 T HN 0.231 nan 8.240 nan 0.000 0.444 28 D N 1.623 121.898 120.400 -0.208 0.000 2.219 28 D HA 0.028 4.670 4.640 0.002 0.000 0.205 28 D C 1.712 177.906 176.300 -0.176 0.000 0.970 28 D CA 0.791 54.661 54.000 -0.217 0.000 0.851 28 D CB 0.291 40.876 40.800 -0.359 0.000 0.943 28 D HN 0.606 nan 8.370 nan 0.000 0.488 29 I N -2.024 118.432 120.570 -0.190 0.000 3.956 29 I HA 0.024 4.195 4.170 0.002 0.000 0.333 29 I C 1.531 177.565 176.117 -0.138 0.000 1.302 29 I CA -0.087 61.192 61.300 -0.035 0.000 1.122 29 I CB 0.209 38.228 38.000 0.032 0.000 1.013 29 I HN -0.273 nan 8.210 nan 0.000 0.405 30 Q N 1.368 121.018 119.800 -0.250 0.000 2.135 30 Q HA -0.149 4.193 4.340 0.002 0.000 0.204 30 Q C 1.883 177.843 176.000 -0.067 0.000 0.981 30 Q CA 2.251 57.882 55.803 -0.288 0.000 0.856 30 Q CB -0.979 27.627 28.738 -0.220 0.000 0.902 30 Q HN 0.734 nan 8.270 nan 0.000 0.425 31 N N 0.276 118.980 118.700 0.007 0.000 2.244 31 N HA -0.096 4.646 4.740 0.002 0.000 0.183 31 N C 1.765 177.333 175.510 0.098 0.000 1.016 31 N CA 1.084 54.163 53.050 0.048 0.000 0.866 31 N CB -0.231 38.283 38.487 0.045 0.000 0.980 31 N HN 0.361 nan 8.380 nan 0.000 0.430 32 Q N -0.374 119.527 119.800 0.167 0.000 2.167 32 Q HA 0.014 4.355 4.340 0.002 0.000 0.202 32 Q C 1.601 177.733 176.000 0.221 0.000 0.970 32 Q CA 0.704 56.619 55.803 0.186 0.000 0.855 32 Q CB -0.362 28.521 28.738 0.242 0.000 0.911 32 Q HN 0.367 nan 8.270 nan 0.000 0.438 33 F N 1.995 121.919 119.950 -0.044 0.000 2.146 33 F HA -0.160 4.369 4.527 0.002 0.000 0.298 33 F C 2.243 178.001 175.800 -0.071 0.000 1.096 33 F CA 1.349 59.297 58.000 -0.086 0.000 1.275 33 F CB -0.449 38.470 39.000 -0.136 0.000 1.008 33 F HN 0.167 nan 8.300 nan 0.000 0.480 34 K N -0.296 120.187 120.400 0.139 0.000 2.211 34 K HA -0.086 4.236 4.320 0.002 0.000 0.203 34 K C 1.914 178.529 176.600 0.025 0.000 1.050 34 K CA 1.676 57.997 56.287 0.058 0.000 0.945 34 K CB -0.837 31.686 32.500 0.039 0.000 0.732 34 K HN 0.183 nan 8.250 nan 0.000 0.451 35 I N 1.231 121.815 120.570 0.023 0.000 2.353 35 I HA -0.123 4.048 4.170 0.002 0.000 0.248 35 I C 2.121 178.226 176.117 -0.021 0.000 1.119 35 I CA 0.743 62.042 61.300 -0.002 0.000 1.417 35 I CB -0.892 37.105 38.000 -0.004 0.000 1.078 35 I HN 0.166 nan 8.210 nan 0.000 0.421 36 L N 0.112 121.310 121.223 -0.041 0.000 2.156 36 L HA -0.104 4.238 4.340 0.002 0.000 0.208 36 L C 2.105 178.935 176.870 -0.067 0.000 1.095 36 L CA 1.678 56.472 54.840 -0.078 0.000 0.770 36 L CB -1.195 40.766 42.059 -0.163 0.000 0.914 36 L HN 0.240 nan 8.230 nan 0.000 0.439 37 D N -0.166 120.203 120.400 -0.052 0.000 2.117 37 D HA -0.171 4.471 4.640 0.002 0.000 0.198 37 D C 1.682 177.975 176.300 -0.012 0.000 0.982 37 D CA 1.425 55.402 54.000 -0.038 0.000 0.828 37 D CB -0.196 40.593 40.800 -0.018 0.000 0.967 37 D HN 0.524 nan 8.370 nan 0.000 0.464 38 D N 0.047 120.445 120.400 -0.002 0.000 2.269 38 D HA -0.072 4.569 4.640 0.002 0.000 0.208 38 D C 2.007 178.325 176.300 0.030 0.000 0.963 38 D CA 0.346 54.354 54.000 0.014 0.000 0.864 38 D CB -0.467 40.339 40.800 0.009 0.000 0.936 38 D HN 0.241 nan 8.370 nan 0.000 0.505 39 I N -0.057 120.521 120.570 0.014 0.000 2.233 39 I HA -0.130 4.041 4.170 0.002 0.000 0.243 39 I C 2.737 178.899 176.117 0.075 0.000 1.093 39 I CA 0.576 61.896 61.300 0.033 0.000 1.380 39 I CB -0.225 37.778 38.000 0.005 0.000 1.067 39 I HN -0.036 nan 8.210 nan 0.000 0.413 40 R N 1.221 121.733 120.500 0.020 0.000 2.091 40 R HA -0.259 4.082 4.340 0.002 0.000 0.238 40 R C 2.196 178.490 176.300 -0.009 0.000 1.136 40 R CA 1.990 58.082 56.100 -0.012 0.000 0.959 40 R CB -0.255 30.008 30.300 -0.063 0.000 0.856 40 R HN 0.365 nan 8.270 nan 0.000 0.437 41 E N -0.485 119.725 120.200 0.016 0.000 2.070 41 E HA -0.260 4.092 4.350 0.002 0.000 0.197 41 E C 1.722 178.339 176.600 0.029 0.000 1.004 41 E CA 1.666 58.073 56.400 0.012 0.000 0.805 41 E CB -0.267 29.454 29.700 0.034 0.000 0.744 41 E HN 0.410 nan 8.360 nan 0.000 0.451 42 F N 1.867 121.791 119.950 -0.044 0.000 2.102 42 F HA -0.203 4.326 4.527 0.003 0.000 0.298 42 F C 1.990 177.766 175.800 -0.041 0.000 1.105 42 F CA 1.721 59.701 58.000 -0.034 0.000 1.239 42 F CB -0.254 38.736 39.000 -0.018 0.000 0.991 42 F HN 0.045 nan 8.300 nan 0.000 0.474 43 N N 0.370 119.131 118.700 0.102 0.000 2.166 43 N HA -0.219 4.522 4.740 0.002 0.000 0.186 43 N C 1.789 177.166 175.510 -0.222 0.000 1.019 43 N CA 1.361 54.414 53.050 0.005 0.000 0.856 43 N CB -0.643 37.912 38.487 0.114 0.000 0.993 43 N HN 0.398 nan 8.380 nan 0.000 0.426 44 Q N 0.776 120.427 119.800 -0.249 0.000 2.046 44 Q HA -0.015 4.327 4.340 0.002 0.000 0.200 44 Q C 1.909 177.719 176.000 -0.317 0.000 0.975 44 Q CA 0.919 56.511 55.803 -0.351 0.000 0.836 44 Q CB -0.457 28.104 28.738 -0.295 0.000 0.896 44 Q HN 0.287 nan 8.270 nan 0.000 0.428 45 L N 0.508 121.570 121.223 -0.269 0.000 2.141 45 L HA -0.064 4.278 4.340 0.002 0.000 0.209 45 L C 2.074 178.767 176.870 -0.295 0.000 1.094 45 L CA 1.877 56.564 54.840 -0.254 0.000 0.763 45 L CB -0.535 41.370 42.059 -0.256 0.000 0.908 45 L HN 0.208 nan 8.230 nan 0.000 0.437 46 K N -1.207 118.953 120.400 -0.401 0.000 2.057 46 K HA -0.118 4.204 4.320 0.002 0.000 0.206 46 K C 1.832 178.343 176.600 -0.149 0.000 1.050 46 K CA 1.753 57.838 56.287 -0.337 0.000 0.935 46 K CB -0.032 32.272 32.500 -0.326 0.000 0.715 46 K HN 0.278 nan 8.250 nan 0.000 0.439 47 V N 1.511 121.347 119.914 -0.130 0.000 2.323 47 V HA -0.220 3.901 4.120 0.002 0.000 0.244 47 V C 2.264 178.463 176.094 0.176 0.000 1.041 47 V CA 1.373 63.673 62.300 -0.000 0.000 1.025 47 V CB -0.494 31.265 31.823 -0.106 0.000 0.656 47 V HN 0.347 nan 8.190 nan 0.000 0.451 48 L N 1.193 122.438 121.223 0.037 0.000 2.021 48 L HA -0.268 4.073 4.340 0.002 0.000 0.215 48 L C 2.254 179.219 176.870 0.158 0.000 1.074 48 L CA 2.452 57.378 54.840 0.143 0.000 0.760 48 L CB -1.160 40.912 42.059 0.022 0.000 0.889 48 L HN 0.459 nan 8.230 nan 0.000 0.433 49 N N -0.818 117.911 118.700 0.049 0.000 2.104 49 N HA -0.218 4.524 4.740 0.002 0.000 0.190 49 N C 1.781 177.332 175.510 0.068 0.000 1.024 49 N CA 1.304 54.372 53.050 0.031 0.000 0.853 49 N CB -0.012 38.453 38.487 -0.038 0.000 1.008 49 N HN 0.530 nan 8.380 nan 0.000 0.424 50 A N 0.443 123.312 122.820 0.082 0.000 1.902 50 A HA -0.115 4.206 4.320 0.002 0.000 0.217 50 A C 1.901 179.519 177.584 0.057 0.000 1.181 50 A CA 1.023 53.089 52.037 0.048 0.000 0.623 50 A CB -0.906 18.097 19.000 0.005 0.000 0.818 50 A HN 0.343 nan 8.150 nan 0.000 0.443 51 F N 0.015 119.988 119.950 0.039 0.000 2.075 51 F HA -0.189 4.339 4.527 0.002 0.000 0.297 51 F C 2.795 178.577 175.800 -0.030 0.000 1.113 51 F CA 2.051 60.062 58.000 0.020 0.000 1.218 51 F CB -0.571 38.458 39.000 0.047 0.000 0.984 51 F HN 0.265 nan 8.300 nan 0.000 0.472 52 Q N -0.260 119.655 119.800 0.192 0.000 2.170 52 Q HA -0.181 4.161 4.340 0.002 0.000 0.203 52 Q C 2.061 178.085 176.000 0.040 0.000 0.976 52 Q CA 1.287 57.141 55.803 0.086 0.000 0.858 52 Q CB -0.158 28.620 28.738 0.067 0.000 0.907 52 Q HN 0.371 nan 8.270 nan 0.000 0.433 53 E N 0.662 120.883 120.200 0.034 0.000 2.072 53 E HA -0.121 4.230 4.350 0.002 0.000 0.190 53 E C 1.663 178.262 176.600 -0.002 0.000 0.982 53 E CA 0.737 57.145 56.400 0.014 0.000 0.803 53 E CB 0.059 29.767 29.700 0.013 0.000 0.755 53 E HN 0.296 nan 8.360 nan 0.000 0.453 54 E N 0.638 120.823 120.200 -0.024 0.000 2.516 54 E HA -0.065 4.286 4.350 0.002 0.000 0.199 54 E C 0.220 176.769 176.600 -0.084 0.000 1.069 54 E CA -0.018 56.347 56.400 -0.058 0.000 0.876 54 E CB -0.194 29.445 29.700 -0.102 0.000 0.843 54 E HN 0.170 nan 8.360 nan 0.000 0.530 55 R N 0.673 121.140 120.500 -0.054 0.000 3.423 55 R HA -0.160 4.181 4.340 0.002 0.000 0.271 55 R C -0.239 176.007 176.300 -0.090 0.000 1.093 55 R CA -0.051 56.030 56.100 -0.032 0.000 0.730 55 R CB -1.366 28.941 30.300 0.012 0.000 1.190 55 R HN 0.032 nan 8.270 nan 0.000 0.437 56 I N 0.227 120.669 120.570 -0.214 0.000 2.754 56 I HA 0.107 4.278 4.170 0.002 0.000 0.285 56 I C 1.121 177.146 176.117 -0.154 0.000 1.166 56 I CA 0.797 61.833 61.300 -0.440 0.000 1.417 56 I CB 1.330 39.114 38.000 -0.361 0.000 1.382 56 I HN 0.351 nan 8.210 nan 0.000 0.588 57 S N 2.976 118.638 115.700 -0.063 0.000 2.752 57 S HA 0.510 4.981 4.470 0.002 0.000 0.284 57 S C 0.859 175.302 174.600 -0.261 0.000 1.189 57 S CA 0.255 58.419 58.200 -0.060 0.000 0.835 57 S CB 1.155 64.368 63.200 0.022 0.000 1.192 57 S HN 0.677 nan 8.310 nan 0.000 0.506 58 E N 0.428 120.565 120.200 -0.105 0.000 2.153 58 E HA 0.017 4.368 4.350 0.002 0.000 0.194 58 E C 2.099 178.632 176.600 -0.111 0.000 0.988 58 E CA 2.027 58.428 56.400 0.000 0.000 0.811 58 E CB -1.252 28.512 29.700 0.106 0.000 0.746 58 E HN 1.006 nan 8.360 nan 0.000 0.466 59 A N 0.252 122.974 122.820 -0.162 0.000 2.070 59 A HA -0.117 4.204 4.320 0.002 0.000 0.220 59 A C 2.019 179.413 177.584 -0.318 0.000 1.159 59 A CA 1.669 53.582 52.037 -0.206 0.000 0.656 59 A CB -0.644 18.212 19.000 -0.241 0.000 0.800 59 A HN 0.688 nan 8.150 nan 0.000 0.453 60 H N -2.069 116.760 119.070 -0.401 0.000 2.555 60 H HA 0.096 4.654 4.556 0.003 0.000 0.269 60 H C -0.334 174.811 175.328 -0.305 0.000 0.988 60 H CA 0.510 56.316 56.048 -0.403 0.000 1.178 60 H CB -0.096 29.307 29.762 -0.597 0.000 1.373 60 H HN 0.493 nan 8.280 nan 0.000 0.588 61 F N 2.004 122.011 119.950 0.096 0.000 2.606 61 F HA 0.143 4.671 4.527 0.001 0.000 0.347 61 F C 0.797 176.649 175.800 0.087 0.000 1.207 61 F CA -1.002 57.069 58.000 0.118 0.000 1.306 61 F CB -0.994 38.051 39.000 0.076 0.000 1.657 61 F HN -0.074 nan 8.300 nan 0.000 0.606 62 T N -2.169 112.513 114.554 0.212 0.000 2.899 62 T HA 0.190 4.541 4.350 0.002 0.000 0.295 62 T C 0.225 174.994 174.700 0.115 0.000 1.033 62 T CA -0.729 61.444 62.100 0.122 0.000 1.084 62 T CB 1.337 70.252 68.868 0.078 0.000 0.979 62 T HN 0.270 nan 8.240 nan 0.000 0.532 63 N N 1.578 120.321 118.700 0.071 0.000 2.918 63 N HA 0.211 4.953 4.740 0.002 0.000 0.270 63 N C -0.380 175.140 175.510 0.016 0.000 1.536 63 N CA -0.560 52.521 53.050 0.052 0.000 0.877 63 N CB 0.283 38.803 38.487 0.054 0.000 1.190 63 N HN 0.794 nan 8.380 nan 0.000 0.492 64 S N 0.169 115.865 115.700 -0.007 0.000 2.585 64 S HA 0.626 5.098 4.470 0.002 0.000 0.273 64 S C 0.355 174.907 174.600 -0.080 0.000 1.339 64 S CA -0.563 57.613 58.200 -0.040 0.000 1.028 64 S CB 0.989 64.158 63.200 -0.052 0.000 0.906 64 S HN 0.470 nan 8.310 nan 0.000 0.528 65 S N 0.784 116.437 115.700 -0.079 0.000 2.627 65 S HA 0.900 5.371 4.470 0.002 0.000 0.283 65 S C 0.669 175.190 174.600 -0.132 0.000 1.127 65 S CA -0.355 57.786 58.200 -0.098 0.000 0.863 65 S CB 0.786 63.951 63.200 -0.057 0.000 1.121 65 S HN 2.218 nan 8.310 nan 0.000 0.479 66 G N 1.132 109.830 108.800 -0.170 0.000 2.583 66 G HA2 -0.346 3.616 3.960 0.002 0.000 0.292 66 G HA3 -0.346 3.616 3.960 0.002 0.000 0.292 66 G C 0.379 175.099 174.900 -0.300 0.000 1.203 66 G CA 0.905 45.835 45.100 -0.283 0.000 0.987 66 G HN 0.982 nan 8.290 nan 0.000 0.554 67 Y N 1.401 121.553 120.300 -0.248 0.000 2.163 67 Y HA 0.256 4.808 4.550 0.003 0.000 0.288 67 Y C 2.759 178.395 175.900 -0.439 0.000 1.136 67 Y CA 2.056 59.880 58.100 -0.459 0.000 1.147 67 Y CB -0.683 37.219 38.460 -0.930 0.000 0.987 67 Y HN 2.022 nan 8.280 nan 0.000 0.509 68 G N -1.250 107.453 108.800 -0.162 0.000 2.204 68 G HA2 -0.286 3.675 3.960 0.002 0.000 0.244 68 G HA3 -0.286 3.675 3.960 0.002 0.000 0.244 68 G C -0.694 174.178 174.900 -0.048 0.000 1.062 68 G CA -0.486 44.554 45.100 -0.100 0.000 0.798 68 G HN 0.233 nan 8.290 nan 0.000 0.496 69 Y N -0.007 120.333 120.300 0.067 0.000 2.526 69 Y HA 0.367 4.918 4.550 0.001 0.000 0.330 69 Y C 1.621 177.529 175.900 0.014 0.000 1.156 69 Y CA 0.833 58.948 58.100 0.026 0.000 1.419 69 Y CB 1.073 39.542 38.460 0.014 0.000 1.250 69 Y HN 1.275 nan 8.280 nan 0.000 0.540 70 G N 2.600 111.505 108.800 0.176 0.000 2.272 70 G HA2 -0.272 3.689 3.960 0.002 0.000 0.280 70 G HA3 -0.272 3.689 3.960 0.002 0.000 0.280 70 G C -0.482 174.454 174.900 0.060 0.000 1.067 70 G CA -0.058 45.097 45.100 0.092 0.000 0.902 70 G HN 0.695 nan 8.290 nan 0.000 0.500 71 D N 0.449 120.882 120.400 0.055 0.000 2.374 71 D HA 0.298 4.939 4.640 0.002 0.000 0.240 71 D C 2.099 178.429 176.300 0.051 0.000 1.229 71 D CA -0.262 53.762 54.000 0.040 0.000 0.895 71 D CB -0.048 40.768 40.800 0.027 0.000 1.046 71 D HN 0.527 nan 8.370 nan 0.000 0.498 72 I N 1.252 121.841 120.570 0.032 0.000 2.286 72 I HA 0.008 4.180 4.170 0.002 0.000 0.248 72 I C 1.809 178.033 176.117 0.178 0.000 1.115 72 I CA 0.946 62.273 61.300 0.046 0.000 1.392 72 I CB -0.320 37.618 38.000 -0.104 0.000 1.065 72 I HN 0.304 nan 8.210 nan 0.000 0.418 73 G N 1.293 110.193 108.800 0.167 0.000 2.404 73 G HA2 -0.246 3.716 3.960 0.002 0.000 0.215 73 G HA3 -0.246 3.716 3.960 0.002 0.000 0.215 73 G C 1.881 176.943 174.900 0.269 0.000 1.174 73 G CA 0.872 46.163 45.100 0.318 0.000 0.780 73 G HN 0.440 nan 8.290 nan 0.000 0.537 74 R N 0.297 120.880 120.500 0.139 0.000 2.066 74 R HA -0.075 4.267 4.340 0.002 0.000 0.232 74 R C 2.000 178.328 176.300 0.047 0.000 1.131 74 R CA 1.816 57.953 56.100 0.061 0.000 0.955 74 R CB -0.249 30.074 30.300 0.039 0.000 0.851 74 R HN 0.193 nan 8.270 nan 0.000 0.432 75 D N -0.217 120.227 120.400 0.073 0.000 2.117 75 D HA -0.064 4.577 4.640 0.002 0.000 0.198 75 D C 1.911 178.258 176.300 0.077 0.000 0.982 75 D CA 1.342 55.378 54.000 0.061 0.000 0.828 75 D CB -0.176 40.662 40.800 0.062 0.000 0.967 75 D HN 0.145 nan 8.370 nan 0.000 0.464 76 S N 0.431 116.214 115.700 0.138 0.000 2.423 76 S HA -0.070 4.402 4.470 0.002 0.000 0.231 76 S C 1.754 176.417 174.600 0.106 0.000 1.014 76 S CA 0.107 58.378 58.200 0.118 0.000 0.965 76 S CB -0.042 63.226 63.200 0.113 0.000 0.785 76 S HN 0.140 nan 8.310 nan 0.000 0.495 77 L N 2.198 123.472 121.223 0.085 0.000 2.109 77 L HA -0.037 4.304 4.340 0.002 0.000 0.207 77 L C 1.339 178.179 176.870 -0.050 0.000 1.086 77 L CA 1.809 56.562 54.840 -0.146 0.000 0.760 77 L CB -0.748 41.036 42.059 -0.459 0.000 0.910 77 L HN 0.035 nan 8.230 nan 0.000 0.437 78 D N -0.050 120.327 120.400 -0.038 0.000 2.117 78 D HA -0.115 4.527 4.640 0.002 0.000 0.198 78 D C 2.239 178.587 176.300 0.079 0.000 0.982 78 D CA 1.497 55.494 54.000 -0.005 0.000 0.828 78 D CB -0.238 40.560 40.800 -0.004 0.000 0.967 78 D HN 0.460 nan 8.370 nan 0.000 0.464 79 A N 0.408 123.263 122.820 0.060 0.000 1.933 79 A HA -0.128 4.193 4.320 0.002 0.000 0.218 79 A C 2.458 180.080 177.584 0.062 0.000 1.175 79 A CA 1.123 53.196 52.037 0.059 0.000 0.628 79 A CB -0.721 18.301 19.000 0.037 0.000 0.814 79 A HN 0.144 nan 8.150 nan 0.000 0.444 80 V N -1.513 118.428 119.914 0.044 0.000 2.295 80 V HA -0.275 3.846 4.120 0.002 0.000 0.246 80 V C 2.357 178.490 176.094 0.065 0.000 1.049 80 V CA 1.994 64.287 62.300 -0.013 0.000 1.024 80 V CB -1.025 30.704 31.823 -0.156 0.000 0.648 80 V HN 0.636 nan 8.190 nan 0.000 0.447 81 Y N 0.697 120.984 120.300 -0.021 0.000 2.165 81 Y HA -0.224 4.327 4.550 0.002 0.000 0.286 81 Y C 2.524 178.525 175.900 0.168 0.000 1.155 81 Y CA 1.399 59.547 58.100 0.081 0.000 1.164 81 Y CB -0.971 37.587 38.460 0.164 0.000 0.978 81 Y HN 0.197 nan 8.280 nan 0.000 0.513 82 A N 0.039 123.027 122.820 0.280 0.000 1.940 82 A HA -0.223 4.098 4.320 0.002 0.000 0.219 82 A C 2.290 179.958 177.584 0.140 0.000 1.176 82 A CA 1.871 54.031 52.037 0.205 0.000 0.631 82 A CB -0.521 18.560 19.000 0.134 0.000 0.814 82 A HN 0.437 nan 8.150 nan 0.000 0.446 83 R N -0.911 119.638 120.500 0.082 0.000 2.090 83 R HA -0.009 4.332 4.340 0.002 0.000 0.228 83 R C 2.021 178.320 176.300 -0.002 0.000 1.110 83 R CA 1.208 57.330 56.100 0.036 0.000 0.973 83 R CB -0.401 29.907 30.300 0.014 0.000 0.869 83 R HN 0.397 nan 8.270 nan 0.000 0.440 84 V N 0.301 120.173 119.914 -0.070 0.000 2.307 84 V HA -0.198 3.923 4.120 0.002 0.000 0.245 84 V C 1.613 177.557 176.094 -0.250 0.000 1.045 84 V CA 1.682 63.849 62.300 -0.222 0.000 1.024 84 V CB -0.381 31.176 31.823 -0.442 0.000 0.651 84 V HN 0.164 nan 8.190 nan 0.000 0.449 85 F N 0.286 120.219 119.950 -0.028 0.000 2.811 85 F HA 0.218 4.747 4.527 0.002 0.000 0.301 85 F C 1.165 176.972 175.800 0.012 0.000 1.151 85 F CA -0.136 57.853 58.000 -0.019 0.000 1.412 85 F CB -0.712 38.290 39.000 0.003 0.000 1.113 85 F HN 0.209 nan 8.300 nan 0.000 0.579 86 N N 1.024 119.815 118.700 0.151 0.000 2.738 86 N HA -0.172 4.570 4.740 0.002 0.000 0.249 86 N C -0.017 175.561 175.510 0.112 0.000 1.047 86 N CA 1.228 54.342 53.050 0.108 0.000 0.707 86 N CB -1.715 36.825 38.487 0.088 0.000 0.937 86 N HN 0.445 nan 8.380 nan 0.000 0.545 87 T N -4.421 110.211 114.554 0.130 0.000 2.930 87 T HA 0.484 4.835 4.350 0.002 0.000 0.290 87 T C 1.218 175.969 174.700 0.085 0.000 1.052 87 T CA -0.822 61.340 62.100 0.102 0.000 1.017 87 T CB 2.312 71.247 68.868 0.112 0.000 1.137 87 T HN 0.036 nan 8.240 nan 0.000 0.511 88 E N 0.960 121.198 120.200 0.063 0.000 2.031 88 E HA 0.108 4.460 4.350 0.002 0.000 0.193 88 E C 1.372 178.006 176.600 0.055 0.000 0.994 88 E CA 1.379 57.810 56.400 0.052 0.000 0.800 88 E CB -0.190 29.533 29.700 0.039 0.000 0.752 88 E HN 0.898 nan 8.360 nan 0.000 0.447 89 S N -0.308 115.426 115.700 0.057 0.000 2.740 89 S HA 0.804 5.275 4.470 0.002 0.000 0.300 89 S C -1.023 173.624 174.600 0.079 0.000 1.147 89 S CA -0.278 57.955 58.200 0.055 0.000 0.871 89 S CB 1.901 65.118 63.200 0.028 0.000 1.173 89 S HN 0.197 nan 8.310 nan 0.000 0.510 90 A N -0.194 122.670 122.820 0.073 0.000 2.594 90 A HA 0.688 5.009 4.320 0.002 0.000 0.296 90 A C -2.011 175.599 177.584 0.044 0.000 1.061 90 A CA -0.335 51.760 52.037 0.096 0.000 0.689 90 A CB 1.118 20.235 19.000 0.195 0.000 1.280 90 A HN 1.604 nan 8.150 nan 0.000 0.406 91 L N 2.424 123.673 121.223 0.043 0.000 2.433 91 L HA 0.577 4.918 4.340 0.002 0.000 0.256 91 L C -1.256 175.659 176.870 0.074 0.000 1.063 91 L CA -0.236 54.634 54.840 0.050 0.000 0.922 91 L CB 1.178 43.289 42.059 0.088 0.000 1.238 91 L HN 0.432 nan 8.230 nan 0.000 0.466 92 V N 4.946 124.823 119.914 -0.062 0.000 2.334 92 V HA 0.641 4.763 4.120 0.002 0.000 0.267 92 V C 0.125 176.229 176.094 0.015 0.000 1.040 92 V CA -0.510 61.697 62.300 -0.156 0.000 0.866 92 V CB 0.661 32.101 31.823 -0.637 0.000 1.019 92 V HN 0.534 nan 8.190 nan 0.000 0.468 93 R N 5.860 126.486 120.500 0.210 0.000 2.673 93 R HA 0.442 4.783 4.340 0.002 0.000 0.281 93 R C -2.307 174.152 176.300 0.264 0.000 0.991 93 R CA -1.941 54.289 56.100 0.216 0.000 0.896 93 R CB 2.590 32.945 30.300 0.092 0.000 1.201 93 R HN 0.268 nan 8.270 nan 0.000 0.457 94 P HA 0.026 nan 4.420 nan 0.000 0.240 94 P C 0.387 177.725 177.300 0.063 0.000 1.190 94 P CA 0.810 63.982 63.100 0.121 0.000 0.781 94 P CB 0.310 32.073 31.700 0.104 0.000 0.931 95 H N -0.843 118.291 119.070 0.106 0.000 2.491 95 H HA 0.053 4.610 4.556 0.002 0.000 0.290 95 H C 0.357 175.708 175.328 0.038 0.000 1.050 95 H CA 0.356 56.428 56.048 0.040 0.000 1.309 95 H CB -1.004 28.720 29.762 -0.063 0.000 1.392 95 H HN 0.093 nan 8.280 nan 0.000 0.554 96 F N 1.134 121.231 119.950 0.245 0.000 2.502 96 F HA -0.022 4.507 4.527 0.003 0.000 0.371 96 F C 1.596 177.544 175.800 0.247 0.000 1.083 96 F CA -0.465 57.697 58.000 0.271 0.000 1.174 96 F CB 0.534 39.572 39.000 0.063 0.000 1.096 96 F HN -0.029 nan 8.300 nan 0.000 0.545 97 V N 0.495 120.689 119.914 0.467 0.000 2.594 97 V HA -0.112 4.010 4.120 0.002 0.000 0.253 97 V C 0.487 176.708 176.094 0.210 0.000 1.069 97 V CA 1.708 64.145 62.300 0.228 0.000 1.082 97 V CB -1.114 30.780 31.823 0.118 0.000 0.680 97 V HN 0.877 nan 8.190 nan 0.000 0.469 98 N N -1.811 117.041 118.700 0.253 0.000 3.339 98 N HA 0.358 5.100 4.740 0.002 0.000 0.275 98 N C 0.701 176.276 175.510 0.108 0.000 1.514 98 N CA -0.043 53.107 53.050 0.167 0.000 0.879 98 N CB 0.585 39.163 38.487 0.152 0.000 1.557 98 N HN 0.077 nan 8.380 nan 0.000 0.524 99 G N -0.752 108.063 108.800 0.025 0.000 2.432 99 G HA2 -0.186 3.775 3.960 0.002 0.000 0.219 99 G HA3 -0.186 3.775 3.960 0.002 0.000 0.219 99 G C 0.792 175.656 174.900 -0.060 0.000 1.135 99 G CA 1.666 46.716 45.100 -0.083 0.000 0.767 99 G HN 0.635 nan 8.290 nan 0.000 0.550 100 T N -0.497 114.075 114.554 0.030 0.000 2.788 100 T HA -0.116 4.235 4.350 0.002 0.000 0.268 100 T C 1.934 176.721 174.700 0.146 0.000 1.044 100 T CA 1.271 63.418 62.100 0.079 0.000 1.139 100 T CB -0.379 68.554 68.868 0.107 0.000 0.867 100 T HN 0.573 nan 8.240 nan 0.000 0.454 101 H N 0.565 119.678 119.070 0.072 0.000 2.357 101 H HA 0.024 4.581 4.556 0.002 0.000 0.301 101 H C 2.428 177.819 175.328 0.106 0.000 1.082 101 H CA 0.980 57.119 56.048 0.153 0.000 1.342 101 H CB -0.031 29.886 29.762 0.258 0.000 1.389 101 H HN 0.369 nan 8.280 nan 0.000 0.511 102 A N 1.086 123.757 122.820 -0.248 0.000 1.902 102 A HA -0.115 4.206 4.320 0.002 0.000 0.217 102 A C 2.561 179.979 177.584 -0.278 0.000 1.181 102 A CA 1.171 52.770 52.037 -0.729 0.000 0.623 102 A CB -0.728 17.703 19.000 -0.948 0.000 0.818 102 A HN 0.411 nan 8.150 nan 0.000 0.443 103 L N -0.839 120.334 121.223 -0.083 0.000 2.056 103 L HA -0.076 4.266 4.340 0.002 0.000 0.207 103 L C 2.852 179.744 176.870 0.038 0.000 1.078 103 L CA 1.075 55.982 54.840 0.111 0.000 0.749 103 L CB -0.819 41.339 42.059 0.164 0.000 0.901 103 L HN 0.474 nan 8.230 nan 0.000 0.433 104 G N -0.421 108.433 108.800 0.090 0.000 2.422 104 G HA2 -0.232 3.729 3.960 0.002 0.000 0.218 104 G HA3 -0.232 3.729 3.960 0.002 0.000 0.218 104 G C 1.773 176.795 174.900 0.203 0.000 1.146 104 G CA 0.792 45.994 45.100 0.170 0.000 0.769 104 G HN 0.456 nan 8.290 nan 0.000 0.547 105 A N 1.178 124.078 122.820 0.133 0.000 1.902 105 A HA 0.261 4.583 4.320 0.002 0.000 0.217 105 A C 2.808 180.392 177.584 -0.001 0.000 1.181 105 A CA 2.221 54.325 52.037 0.110 0.000 0.623 105 A CB -0.740 18.332 19.000 0.120 0.000 0.818 105 A HN 0.749 nan 8.150 nan 0.000 0.443 106 A N -0.287 122.438 122.820 -0.158 0.000 1.898 106 A HA 0.003 4.324 4.320 0.002 0.000 0.216 106 A C 2.184 179.532 177.584 -0.394 0.000 1.181 106 A CA 1.457 53.280 52.037 -0.358 0.000 0.620 106 A CB -0.559 17.984 19.000 -0.762 0.000 0.819 106 A HN 0.469 nan 8.150 nan 0.000 0.442 107 L N -2.186 118.807 121.223 -0.384 0.000 1.988 107 L HA -0.130 4.211 4.340 0.002 0.000 0.207 107 L C 2.458 179.180 176.870 -0.246 0.000 1.071 107 L CA 1.436 56.068 54.840 -0.347 0.000 0.744 107 L CB -0.740 41.103 42.059 -0.359 0.000 0.893 107 L HN 0.347 nan 8.230 nan 0.000 0.433 108 F N 0.351 120.230 119.950 -0.119 0.000 2.250 108 F HA -0.131 4.397 4.527 0.002 0.000 0.301 108 F C 2.375 178.114 175.800 -0.101 0.000 1.077 108 F CA 1.324 59.258 58.000 -0.110 0.000 1.348 108 F CB -0.970 37.965 39.000 -0.109 0.000 1.040 108 F HN 0.043 nan 8.300 nan 0.000 0.509 109 G N -0.621 108.222 108.800 0.072 0.000 2.394 109 G HA2 -0.188 3.773 3.960 0.002 0.000 0.215 109 G HA3 -0.188 3.773 3.960 0.002 0.000 0.215 109 G C 1.383 176.283 174.900 -0.000 0.000 1.165 109 G CA 0.521 45.644 45.100 0.038 0.000 0.784 109 G HN 0.332 nan 8.290 nan 0.000 0.535 110 N N -0.139 118.524 118.700 -0.062 0.000 2.280 110 N HA 0.206 4.947 4.740 0.002 0.000 0.192 110 N C -0.362 175.112 175.510 -0.061 0.000 1.109 110 N CA 0.032 53.044 53.050 -0.064 0.000 0.855 110 N CB 0.786 39.213 38.487 -0.101 0.000 0.974 110 N HN 0.221 nan 8.380 nan 0.000 0.482 111 L N 1.233 122.415 121.223 -0.068 0.000 2.346 111 L HA 0.502 4.843 4.340 0.002 0.000 0.276 111 L C -0.033 176.822 176.870 -0.026 0.000 1.006 111 L CA -0.773 54.030 54.840 -0.062 0.000 0.817 111 L CB 1.841 43.830 42.059 -0.117 0.000 1.272 111 L HN -0.151 nan 8.230 nan 0.000 0.421 112 R N 1.766 122.263 120.500 -0.005 0.000 2.892 112 R HA 0.534 4.875 4.340 0.002 0.000 0.265 112 R C -2.670 173.653 176.300 0.038 0.000 1.025 112 R CA -2.439 53.672 56.100 0.019 0.000 0.982 112 R CB 1.356 31.665 30.300 0.014 0.000 1.185 112 R HN 0.201 nan 8.270 nan 0.000 0.484 113 P HA 0.084 nan 4.420 nan 0.000 0.263 113 P C 0.630 177.956 177.300 0.043 0.000 1.195 113 P CA 0.919 64.064 63.100 0.074 0.000 0.762 113 P CB 0.382 32.136 31.700 0.090 0.000 0.799 114 G N 2.703 111.525 108.800 0.036 0.000 2.339 114 G HA2 -0.200 3.762 3.960 0.002 0.000 0.209 114 G HA3 -0.200 3.762 3.960 0.002 0.000 0.209 114 G C 0.274 175.182 174.900 0.014 0.000 1.015 114 G CA -0.525 44.589 45.100 0.022 0.000 0.635 114 G HN 0.510 nan 8.290 nan 0.000 0.499 115 N N 1.742 120.449 118.700 0.011 0.000 2.479 115 N HA 0.535 5.276 4.740 0.002 0.000 0.257 115 N C 0.393 175.903 175.510 -0.001 0.000 1.232 115 N CA 0.971 54.022 53.050 0.001 0.000 0.920 115 N CB 0.908 39.391 38.487 -0.006 0.000 1.105 115 N HN 0.401 nan 8.380 nan 0.000 0.444 119 S N 2.868 118.545 115.700 -0.039 0.000 2.416 119 S HA 0.338 4.810 4.470 0.002 0.000 0.287 119 S C 1.215 175.859 174.600 0.073 0.000 1.139 119 S CA -0.010 58.278 58.200 0.147 0.000 1.058 119 S CB 1.019 64.359 63.200 0.232 0.000 0.967 119 S HN 0.717 nan 8.310 nan 0.000 0.495 120 V N 0.257 120.220 119.914 0.081 0.000 3.461 120 V HA 0.069 4.190 4.120 0.002 0.000 0.267 120 V C 0.781 176.902 176.094 0.045 0.000 1.186 120 V CA 0.418 62.740 62.300 0.036 0.000 1.154 120 V CB -0.818 31.015 31.823 0.016 0.000 0.802 120 V HN 0.884 nan 8.190 nan 0.000 0.474 121 C N 1.983 121.332 119.300 0.081 0.000 2.470 121 C HA 0.773 5.234 4.460 0.002 0.000 0.311 121 C C 1.554 176.604 174.990 0.100 0.000 1.387 121 C CA -0.249 58.815 59.018 0.078 0.000 1.783 121 C CB -1.827 25.958 27.740 0.076 0.000 2.416 121 C HN 1.058 nan 8.230 nan 0.000 0.558 122 G N 1.197 110.053 108.800 0.093 0.000 2.553 122 G HA2 0.116 4.077 3.960 0.002 0.000 0.242 122 G HA3 0.116 4.077 3.960 0.002 0.000 0.242 122 G C -0.173 174.811 174.900 0.139 0.000 1.277 122 G CA -0.013 45.148 45.100 0.101 0.000 0.910 122 G HN 0.874 nan 8.290 nan 0.000 0.576 123 E N 2.395 122.681 120.200 0.144 0.000 2.406 123 E HA 0.506 4.857 4.350 0.002 0.000 0.258 123 E C -0.746 175.962 176.600 0.180 0.000 1.043 123 E CA -0.260 56.238 56.400 0.164 0.000 0.929 123 E CB -0.513 29.305 29.700 0.197 0.000 0.969 123 E HN 0.751 nan 8.360 nan 0.000 0.462 124 P HA 0.062 nan 4.420 nan 0.000 0.282 124 P C -0.224 177.228 177.300 0.252 0.000 1.286 124 P CA -0.644 62.564 63.100 0.181 0.000 0.777 124 P CB 0.250 31.957 31.700 0.011 0.000 1.184 125 Y N 0.676 121.067 120.300 0.151 0.000 2.805 125 Y HA -0.146 4.405 4.550 0.002 0.000 0.331 125 Y C 1.840 177.825 175.900 0.142 0.000 1.241 125 Y CA 0.848 59.036 58.100 0.147 0.000 1.546 125 Y CB -0.326 38.206 38.460 0.121 0.000 1.248 125 Y HN 0.383 nan 8.280 nan 0.000 0.559 126 D N 2.447 122.704 120.400 -0.239 0.000 2.220 126 D HA -0.249 4.392 4.640 0.002 0.000 0.198 126 D C 1.994 178.133 176.300 -0.270 0.000 1.001 126 D CA 2.190 56.008 54.000 -0.302 0.000 0.875 126 D CB -0.058 40.492 40.800 -0.416 0.000 0.921 126 D HN 0.746 nan 8.370 nan 0.000 0.454 127 T N -2.394 111.978 114.554 -0.303 0.000 3.118 127 T HA -0.056 4.296 4.350 0.002 0.000 0.260 127 T C 1.662 176.368 174.700 0.009 0.000 1.139 127 T CA 0.174 62.146 62.100 -0.214 0.000 1.085 127 T CB -0.111 68.644 68.868 -0.190 0.000 0.934 127 T HN 0.081 nan 8.240 nan 0.000 0.518 128 L N 0.010 121.294 121.223 0.101 0.000 2.585 128 L HA 0.336 4.678 4.340 0.002 0.000 0.226 128 L C 2.234 179.094 176.870 -0.017 0.000 1.113 128 L CA 0.559 55.432 54.840 0.056 0.000 0.876 128 L CB -0.524 41.568 42.059 0.055 0.000 1.072 128 L HN 0.347 nan 8.230 nan 0.000 0.468 129 H N -0.465 118.531 119.070 -0.124 0.000 2.319 129 H HA -0.149 4.409 4.556 0.002 0.000 0.299 129 H C 1.091 176.342 175.328 -0.129 0.000 1.092 129 H CA 1.824 57.778 56.048 -0.155 0.000 1.302 129 H CB 0.263 29.944 29.762 -0.135 0.000 1.373 129 H HN 0.361 nan 8.280 nan 0.000 0.497 130 D N 0.125 120.551 120.400 0.043 0.000 2.219 130 D HA -0.085 4.557 4.640 0.002 0.000 0.205 130 D C 2.305 178.627 176.300 0.037 0.000 0.970 130 D CA 0.285 54.298 54.000 0.022 0.000 0.851 130 D CB -0.100 40.712 40.800 0.020 0.000 0.943 130 D HN 0.134 nan 8.370 nan 0.000 0.488 131 V N 0.841 120.777 119.914 0.038 0.000 2.307 131 V HA -0.171 3.950 4.120 0.002 0.000 0.245 131 V C 2.400 178.488 176.094 -0.010 0.000 1.045 131 V CA 1.107 63.465 62.300 0.098 0.000 1.024 131 V CB -0.252 31.630 31.823 0.097 0.000 0.651 131 V HN 0.193 nan 8.190 nan 0.000 0.449 132 I N 0.315 120.795 120.570 -0.149 0.000 2.406 132 I HA 0.115 4.287 4.170 0.002 0.000 0.249 132 I C 1.649 177.654 176.117 -0.187 0.000 1.122 132 I CA 1.130 62.273 61.300 -0.262 0.000 1.431 132 I CB -0.488 37.212 38.000 -0.499 0.000 1.087 132 I HN 0.531 nan 8.210 nan 0.000 0.424 133 G N 1.250 109.964 108.800 -0.143 0.000 2.303 133 G HA2 -0.226 3.736 3.960 0.002 0.000 0.260 133 G HA3 -0.226 3.736 3.960 0.002 0.000 0.260 133 G C 0.542 175.370 174.900 -0.120 0.000 1.106 133 G CA 0.088 45.140 45.100 -0.080 0.000 0.900 133 G HN 0.351 nan 8.290 nan 0.000 0.495 134 I N -0.824 119.618 120.570 -0.213 0.000 2.233 134 I HA -0.025 4.147 4.170 0.002 0.000 0.243 134 I C 2.340 178.425 176.117 -0.053 0.000 1.093 134 I CA 2.000 63.168 61.300 -0.221 0.000 1.380 134 I CB -0.253 37.482 38.000 -0.441 0.000 1.067 134 I HN 0.481 nan 8.210 nan 0.000 0.413 135 T N -0.005 114.549 114.554 0.000 0.000 2.090 135 T HA 0.191 4.543 4.350 0.002 0.000 0.179 135 T C 0.642 175.350 174.700 0.013 0.000 0.687 135 T CA 0.465 62.584 62.100 0.032 0.000 1.523 135 T CB -0.253 68.658 68.868 0.072 0.000 3.135 135 T HN 0.165 nan 8.240 nan 0.000 0.403 136 E N 2.426 122.633 120.200 0.011 0.000 1.909 136 E HA 0.177 4.528 4.350 0.002 0.000 0.253 136 E C -0.137 176.463 176.600 0.000 0.000 1.268 136 E CA -0.238 56.163 56.400 0.001 0.000 0.999 136 E CB -1.382 28.314 29.700 -0.006 0.000 1.072 136 E HN 0.476 nan 8.360 nan 0.000 0.428 137 N N 1.913 120.613 118.700 -0.001 0.000 2.663 137 N HA 0.088 4.829 4.740 0.002 0.000 0.250 137 N C -0.363 175.146 175.510 -0.002 0.000 1.129 137 N CA 0.073 53.122 53.050 -0.001 0.000 0.995 137 N CB 0.729 39.215 38.487 -0.003 0.000 1.324 137 N HN 0.412 nan 8.380 nan 0.000 0.512 138 S N 2.472 118.172 115.700 0.000 0.000 2.645 138 S HA 0.270 4.741 4.470 0.002 0.000 0.266 138 S C 0.477 175.075 174.600 -0.004 0.000 1.258 138 S CA -0.648 57.550 58.200 -0.003 0.000 0.990 138 S CB 0.586 63.785 63.200 -0.002 0.000 0.967 138 S HN 0.669 nan 8.310 nan 0.000 0.556 142 S N -0.488 115.405 115.700 0.321 0.000 2.634 142 S HA 0.547 5.018 4.470 0.002 0.000 0.261 142 S C 1.696 176.576 174.600 0.467 0.000 1.271 142 S CA -0.665 57.769 58.200 0.390 0.000 0.985 142 S CB 1.271 64.564 63.200 0.155 0.000 0.968 142 S HN 0.146 nan 8.310 nan 0.000 0.568 143 L N 0.653 121.973 121.223 0.163 0.000 2.012 143 L HA -0.149 4.192 4.340 0.002 0.000 0.210 143 L C 2.864 179.793 176.870 0.098 0.000 1.073 143 L CA 1.979 56.797 54.840 -0.037 0.000 0.748 143 L CB -0.617 41.256 42.059 -0.310 0.000 0.891 143 L HN 0.860 nan 8.230 nan 0.000 0.431 144 K N 0.466 120.897 120.400 0.051 0.000 2.103 144 K HA -0.221 4.101 4.320 0.002 0.000 0.207 144 K C 1.841 178.472 176.600 0.051 0.000 1.048 144 K CA 1.643 57.957 56.287 0.044 0.000 0.930 144 K CB 0.002 32.511 32.500 0.015 0.000 0.716 144 K HN 0.365 nan 8.250 nan 0.000 0.444 145 E N -0.842 119.390 120.200 0.053 0.000 2.347 145 E HA -0.125 4.226 4.350 0.002 0.000 0.196 145 E C 0.531 177.030 176.600 -0.169 0.000 1.008 145 E CA 0.546 56.908 56.400 -0.064 0.000 0.852 145 E CB 0.087 29.720 29.700 -0.112 0.000 0.783 145 E HN 0.285 nan 8.360 nan 0.000 0.505 146 F N -0.074 119.926 119.950 0.083 0.000 2.730 146 F HA 0.271 4.799 4.527 0.002 0.000 0.295 146 F C 1.339 177.169 175.800 0.051 0.000 1.143 146 F CA 0.135 58.186 58.000 0.085 0.000 1.367 146 F CB 0.914 40.009 39.000 0.158 0.000 0.970 146 F HN -0.016 nan 8.300 nan 0.000 0.514 147 G N 1.018 109.899 108.800 0.135 0.000 2.155 147 G HA2 -0.321 3.641 3.960 0.002 0.000 0.257 147 G HA3 -0.321 3.641 3.960 0.002 0.000 0.257 147 G C 0.237 175.183 174.900 0.077 0.000 0.983 147 G CA -0.075 45.078 45.100 0.087 0.000 0.676 147 G HN 0.364 nan 8.290 nan 0.000 0.528 148 I N 1.470 122.090 120.570 0.084 0.000 2.297 148 I HA 0.230 4.401 4.170 0.002 0.000 0.291 148 I C 0.112 176.248 176.117 0.031 0.000 1.033 148 I CA -0.979 60.343 61.300 0.037 0.000 1.253 148 I CB 0.630 38.624 38.000 -0.010 0.000 1.396 148 I HN -0.012 nan 8.210 nan 0.000 0.476 149 N N 5.329 124.048 118.700 0.032 0.000 2.424 149 N HA 0.253 4.995 4.740 0.002 0.000 0.257 149 N C -0.995 174.569 175.510 0.091 0.000 1.250 149 N CA -0.110 52.970 53.050 0.049 0.000 0.946 149 N CB 1.002 39.504 38.487 0.025 0.000 1.175 149 N HN 0.483 nan 8.380 nan 0.000 0.477 150 Y N -0.388 119.884 120.300 -0.048 0.000 2.361 150 Y HA 0.357 4.908 4.550 0.002 0.000 0.328 150 Y C -0.917 174.955 175.900 -0.046 0.000 1.044 150 Y CA -0.660 57.404 58.100 -0.060 0.000 1.085 150 Y CB 1.009 39.416 38.460 -0.087 0.000 1.194 150 Y HN 0.325 nan 8.280 nan 0.000 0.438 151 K N 3.987 124.008 120.400 -0.631 0.000 2.306 151 K HA 0.542 4.863 4.320 0.002 0.000 0.236 151 K C -1.448 174.649 176.600 -0.837 0.000 1.013 151 K CA -1.233 54.731 56.287 -0.539 0.000 0.857 151 K CB 2.426 34.773 32.500 -0.255 0.000 1.214 151 K HN 0.731 nan 8.250 nan 0.000 0.449 152 Q N 0.925 120.457 119.800 -0.447 0.000 2.353 152 Q HA 0.424 4.765 4.340 0.002 0.000 0.275 152 Q C -2.050 173.877 176.000 -0.121 0.000 1.029 152 Q CA -0.725 54.899 55.803 -0.298 0.000 0.848 152 Q CB 2.343 30.971 28.738 -0.183 0.000 1.390 152 Q HN 0.346 nan 8.270 nan 0.000 0.401 153 V N 2.987 122.862 119.914 -0.065 0.000 2.577 153 V HA 0.350 4.471 4.120 0.002 0.000 0.303 153 V C -0.845 175.253 176.094 0.006 0.000 1.042 153 V CA -0.863 61.421 62.300 -0.026 0.000 0.872 153 V CB 1.922 33.729 31.823 -0.027 0.000 0.998 153 V HN 0.805 nan 8.190 nan 0.000 0.423 154 D N 2.967 123.377 120.400 0.017 0.000 2.354 154 D HA 0.491 5.132 4.640 0.002 0.000 0.247 154 D C 0.209 176.527 176.300 0.029 0.000 1.138 154 D CA -0.188 53.833 54.000 0.035 0.000 0.958 154 D CB 1.345 42.168 40.800 0.039 0.000 1.144 154 D HN 0.293 nan 8.370 nan 0.000 0.458 155 L N 0.655 121.901 121.223 0.037 0.000 2.472 155 L HA 0.166 4.508 4.340 0.002 0.000 0.260 155 L C 1.283 178.169 176.870 0.027 0.000 1.209 155 L CA -0.324 54.534 54.840 0.029 0.000 0.817 155 L CB 0.304 42.383 42.059 0.034 0.000 1.106 155 L HN 0.076 nan 8.230 nan 0.000 0.479 156 K N 0.606 121.018 120.400 0.020 0.000 2.187 156 K HA -0.025 4.296 4.320 0.002 0.000 0.247 156 K C 1.029 177.644 176.600 0.025 0.000 1.019 156 K CA -0.479 55.819 56.287 0.019 0.000 0.893 156 K CB 0.444 32.951 32.500 0.012 0.000 1.025 156 K HN 0.498 nan 8.250 nan 0.000 0.500 157 E N 1.958 122.173 120.200 0.025 0.000 2.118 157 E HA -0.243 4.108 4.350 0.002 0.000 0.195 157 E C 1.176 177.796 176.600 0.033 0.000 0.992 157 E CA 2.100 58.519 56.400 0.032 0.000 0.804 157 E CB -0.074 29.643 29.700 0.028 0.000 0.741 157 E HN 0.675 nan 8.360 nan 0.000 0.458 158 D N -1.582 118.831 120.400 0.022 0.000 2.264 158 D HA -0.047 4.594 4.640 0.002 0.000 0.208 158 D C 1.488 177.795 176.300 0.011 0.000 0.966 158 D CA 1.528 55.538 54.000 0.016 0.000 0.864 158 D CB -0.288 40.516 40.800 0.007 0.000 0.933 158 D HN 0.341 nan 8.370 nan 0.000 0.499 159 G N -1.113 107.695 108.800 0.015 0.000 2.284 159 G HA2 -0.092 3.869 3.960 0.002 0.000 0.201 159 G HA3 -0.092 3.869 3.960 0.002 0.000 0.201 159 G C 0.636 175.539 174.900 0.004 0.000 0.998 159 G CA 0.325 45.431 45.100 0.011 0.000 0.651 159 G HN 0.781 nan 8.290 nan 0.000 0.489 160 K N 1.839 122.240 120.400 0.000 0.000 2.219 160 K HA 0.695 5.017 4.320 0.002 0.000 0.258 160 K C -1.978 174.622 176.600 0.001 0.000 1.008 160 K CA -0.704 55.581 56.287 -0.004 0.000 0.928 160 K CB -0.513 31.982 32.500 -0.007 0.000 0.983 160 K HN 0.304 nan 8.250 nan 0.000 0.484 161 P HA 0.042 nan 4.420 nan 0.000 0.271 161 P C -0.894 176.405 177.300 -0.001 0.000 1.220 161 P CA -0.359 62.741 63.100 -0.001 0.000 0.768 161 P CB 0.520 32.216 31.700 -0.006 0.000 0.848 162 N N 3.663 122.365 118.700 0.002 0.000 2.671 162 N HA 0.044 4.786 4.740 0.002 0.000 0.274 162 N C 1.184 176.692 175.510 -0.003 0.000 1.188 162 N CA 0.040 53.090 53.050 0.000 0.000 1.065 162 N CB -0.641 37.847 38.487 0.003 0.000 1.415 162 N HN 0.349 nan 8.380 nan 0.000 0.511 163 L N 1.759 122.979 121.223 -0.005 0.000 2.046 163 L HA -0.187 4.155 4.340 0.002 0.000 0.208 163 L C 2.613 179.479 176.870 -0.007 0.000 1.077 163 L CA 1.836 56.672 54.840 -0.007 0.000 0.747 163 L CB -0.800 41.254 42.059 -0.008 0.000 0.896 163 L HN 0.549 nan 8.230 nan 0.000 0.432 164 E N 0.688 120.885 120.200 -0.006 0.000 2.070 164 E HA -0.329 4.023 4.350 0.002 0.000 0.197 164 E C 1.983 178.579 176.600 -0.007 0.000 1.004 164 E CA 1.764 58.161 56.400 -0.006 0.000 0.805 164 E CB -0.696 29.002 29.700 -0.004 0.000 0.744 164 E HN 0.536 nan 8.360 nan 0.000 0.451 165 E N -0.044 120.152 120.200 -0.007 0.000 2.150 165 E HA -0.014 4.337 4.350 0.002 0.000 0.193 165 E C 1.934 178.525 176.600 -0.014 0.000 0.985 165 E CA 0.911 57.306 56.400 -0.009 0.000 0.814 165 E CB -0.305 29.390 29.700 -0.008 0.000 0.752 165 E HN 0.648 nan 8.360 nan 0.000 0.466 166 I N 0.607 121.170 120.570 -0.013 0.000 2.226 166 I HA -0.268 3.903 4.170 0.002 0.000 0.245 166 I C 2.139 178.247 176.117 -0.015 0.000 1.100 166 I CA 1.432 62.723 61.300 -0.015 0.000 1.374 166 I CB -0.274 37.719 38.000 -0.012 0.000 1.057 166 I HN 0.193 nan 8.210 nan 0.000 0.413 167 E N 0.717 120.910 120.200 -0.012 0.000 2.077 167 E HA -0.274 4.078 4.350 0.002 0.000 0.193 167 E C 2.154 178.747 176.600 -0.012 0.000 0.989 167 E CA 1.124 57.517 56.400 -0.011 0.000 0.800 167 E CB -0.105 29.589 29.700 -0.009 0.000 0.746 167 E HN 0.365 nan 8.360 nan 0.000 0.452 168 K N 1.064 121.457 120.400 -0.012 0.000 2.009 168 K HA -0.173 4.148 4.320 0.002 0.000 0.210 168 K C 2.143 178.733 176.600 -0.017 0.000 1.049 168 K CA 1.433 57.712 56.287 -0.013 0.000 0.929 168 K CB -0.082 32.411 32.500 -0.012 0.000 0.714 168 K HN -0.040 nan 8.250 nan 0.000 0.440 169 V N 1.855 121.756 119.914 -0.021 0.000 2.287 169 V HA -0.272 3.849 4.120 0.002 0.000 0.248 169 V C 2.389 178.467 176.094 -0.028 0.000 1.053 169 V CA 1.743 64.026 62.300 -0.029 0.000 1.027 169 V CB -0.391 31.408 31.823 -0.040 0.000 0.646 169 V HN 0.328 nan 8.190 nan 0.000 0.447 170 L N -0.374 120.836 121.223 -0.023 0.000 2.027 170 L HA -0.187 4.155 4.340 0.002 0.000 0.206 170 L C 2.809 179.670 176.870 -0.015 0.000 1.074 170 L CA 1.713 56.542 54.840 -0.019 0.000 0.745 170 L CB -0.738 41.312 42.059 -0.015 0.000 0.898 170 L HN 0.189 nan 8.230 nan 0.000 0.433 171 K N -0.400 119.992 120.400 -0.013 0.000 2.057 171 K HA -0.230 4.092 4.320 0.002 0.000 0.207 171 K C 1.839 178.432 176.600 -0.011 0.000 1.049 171 K CA 1.477 57.758 56.287 -0.010 0.000 0.931 171 K CB -0.458 32.036 32.500 -0.009 0.000 0.714 171 K HN 0.461 nan 8.250 nan 0.000 0.440 172 E N 0.054 120.246 120.200 -0.013 0.000 2.481 172 E HA -0.090 4.261 4.350 0.002 0.000 0.195 172 E C -0.373 176.218 176.600 -0.015 0.000 1.047 172 E CA 0.401 56.793 56.400 -0.013 0.000 0.867 172 E CB 0.315 30.007 29.700 -0.014 0.000 0.858 172 E HN 0.198 nan 8.360 nan 0.000 0.513 173 D N -0.152 120.237 120.400 -0.017 0.000 2.330 173 D HA 0.071 4.712 4.640 0.002 0.000 0.249 173 D C -0.261 176.029 176.300 -0.016 0.000 1.306 173 D CA -0.199 53.790 54.000 -0.018 0.000 0.956 173 D CB 0.831 41.615 40.800 -0.026 0.000 1.261 173 D HN -0.009 nan 8.370 nan 0.000 0.544 174 E N 0.409 120.602 120.200 -0.011 0.000 2.418 174 E HA -0.084 4.268 4.350 0.002 0.000 0.197 174 E C 1.586 178.181 176.600 -0.008 0.000 1.026 174 E CA 0.547 56.942 56.400 -0.009 0.000 0.862 174 E CB 0.286 29.982 29.700 -0.006 0.000 0.799 174 E HN 0.446 nan 8.360 nan 0.000 0.518 175 S N 0.599 116.294 115.700 -0.009 0.000 2.481 175 S HA -0.020 4.451 4.470 0.002 0.000 0.231 175 S C 1.014 175.608 174.600 -0.010 0.000 0.996 175 S CA 0.004 58.199 58.200 -0.007 0.000 0.942 175 S CB -0.330 62.867 63.200 -0.006 0.000 0.768 175 S HN 0.104 nan 8.310 nan 0.000 0.520 176 I N 3.724 124.286 120.570 -0.014 0.000 2.576 176 I HA 0.032 4.203 4.170 0.002 0.000 0.288 176 I C 1.477 177.588 176.117 -0.009 0.000 1.126 176 I CA 0.104 61.394 61.300 -0.017 0.000 1.362 176 I CB 0.577 38.562 38.000 -0.025 0.000 1.419 176 I HN 0.393 nan 8.210 nan 0.000 0.533 177 T N 3.734 118.284 114.554 -0.007 0.000 3.022 177 T HA 0.284 4.635 4.350 0.002 0.000 0.250 177 T C 0.180 174.881 174.700 0.002 0.000 1.060 177 T CA -0.102 61.997 62.100 -0.003 0.000 1.013 177 T CB 0.336 69.201 68.868 -0.005 0.000 0.982 177 T HN 0.410 nan 8.240 nan 0.000 0.508 178 L N 1.348 122.575 121.223 0.006 0.000 2.431 178 L HA 0.749 5.090 4.340 0.002 0.000 0.266 178 L C -1.858 175.042 176.870 0.050 0.000 0.978 178 L CA -1.139 53.716 54.840 0.026 0.000 0.822 178 L CB 2.323 44.387 42.059 0.008 0.000 1.310 178 L HN -0.111 nan 8.230 nan 0.000 0.409 179 V N 3.916 123.875 119.914 0.076 0.000 2.409 179 V HA 0.355 4.477 4.120 0.002 0.000 0.291 179 V C -0.400 175.785 176.094 0.153 0.000 1.020 179 V CA -0.567 61.784 62.300 0.085 0.000 0.848 179 V CB 1.256 33.103 31.823 0.040 0.000 0.990 179 V HN 0.683 nan 8.190 nan 0.000 0.430 180 H N 6.184 125.307 119.070 0.089 0.000 2.527 180 H HA 0.537 5.094 4.556 0.002 0.000 0.321 180 H C -1.128 174.227 175.328 0.045 0.000 1.087 180 H CA -0.463 55.664 56.048 0.132 0.000 1.337 180 H CB 1.317 31.184 29.762 0.176 0.000 1.440 180 H HN 0.552 nan 8.280 nan 0.000 0.490 181 I N 5.619 125.911 120.570 -0.463 0.000 2.466 181 I HA 0.071 4.242 4.170 0.002 0.000 0.279 181 I C -0.084 175.766 176.117 -0.445 0.000 1.033 181 I CA -0.462 60.644 61.300 -0.324 0.000 1.123 181 I CB 1.718 39.589 38.000 -0.216 0.000 1.237 181 I HN 0.469 nan 8.210 nan 0.000 0.460 182 Q N 5.884 125.531 119.800 -0.255 0.000 2.295 182 Q HA 0.204 4.545 4.340 0.002 0.000 0.259 182 Q C 0.982 176.932 176.000 -0.083 0.000 0.976 182 Q CA -0.053 55.671 55.803 -0.133 0.000 0.923 182 Q CB 1.310 30.109 28.738 0.101 0.000 1.185 182 Q HN 0.609 nan 8.270 nan 0.000 0.410 183 R N 3.266 123.703 120.500 -0.104 0.000 2.052 183 R HA 0.051 4.392 4.340 0.002 0.000 0.226 183 R C 0.429 176.725 176.300 -0.007 0.000 1.145 183 R CA 1.238 57.299 56.100 -0.064 0.000 0.952 183 R CB -0.289 29.961 30.300 -0.084 0.000 0.847 183 R HN 0.751 nan 8.270 nan 0.000 0.431 184 S N -0.162 115.554 115.700 0.027 0.000 2.564 184 S HA 0.097 4.568 4.470 0.002 0.000 0.278 184 S C 0.829 175.479 174.600 0.082 0.000 1.333 184 S CA -0.099 58.146 58.200 0.075 0.000 1.048 184 S CB 0.762 64.066 63.200 0.174 0.000 0.900 184 S HN 0.338 nan 8.310 nan 0.000 0.505 185 T N 2.756 117.346 114.554 0.060 0.000 2.759 185 T HA 0.278 4.630 4.350 0.002 0.000 0.269 185 T C 1.518 176.283 174.700 0.108 0.000 1.042 185 T CA 1.626 63.770 62.100 0.073 0.000 1.140 185 T CB -1.039 67.859 68.868 0.050 0.000 0.864 185 T HN 1.881 nan 8.240 nan 0.000 0.455 186 G N 0.442 109.294 108.800 0.086 0.000 2.553 186 G HA2 -0.248 3.713 3.960 0.002 0.000 0.242 186 G HA3 -0.248 3.713 3.960 0.002 0.000 0.242 186 G C -0.579 174.172 174.900 -0.249 0.000 1.277 186 G CA -0.277 44.856 45.100 0.055 0.000 0.910 186 G HN 0.411 nan 8.290 nan 0.000 0.576 187 Y N 2.791 123.020 120.300 -0.118 0.000 2.636 187 Y HA 0.497 5.048 4.550 0.002 0.000 0.334 187 Y C 1.316 177.254 175.900 0.064 0.000 1.286 187 Y CA 0.854 58.775 58.100 -0.299 0.000 1.688 187 Y CB 0.240 38.499 38.460 -0.336 0.000 1.662 187 Y HN 0.943 nan 8.280 nan 0.000 0.465 188 G N -0.257 108.748 108.800 0.342 0.000 3.085 188 G HA2 0.296 4.257 3.960 0.002 0.000 0.264 188 G HA3 0.296 4.257 3.960 0.002 0.000 0.264 188 G C -1.859 173.340 174.900 0.498 0.000 1.206 188 G CA -0.653 44.665 45.100 0.364 0.000 0.809 188 G HN 0.325 nan 8.290 nan 0.000 0.592 189 W N 1.985 123.365 121.300 0.134 0.000 2.073 189 W HA 0.498 5.160 4.660 0.002 0.000 0.295 189 W C -0.532 176.017 176.519 0.051 0.000 1.005 189 W CA -0.555 56.836 57.345 0.077 0.000 1.451 189 W CB 0.507 29.994 29.460 0.045 0.000 1.515 189 W HN 0.850 nan 8.180 nan 0.000 0.341 190 R N 1.541 121.985 120.500 -0.094 0.000 2.733 190 R HA 0.619 4.961 4.340 0.002 0.000 0.272 190 R C -1.525 174.684 176.300 -0.151 0.000 1.029 190 R CA -1.206 54.828 56.100 -0.110 0.000 0.888 190 R CB 1.895 32.200 30.300 0.009 0.000 1.251 190 R HN 0.219 nan 8.270 nan 0.000 0.464 191 R N 0.480 120.905 120.500 -0.124 0.000 2.459 191 R HA 0.511 4.853 4.340 0.002 0.000 0.281 191 R C -0.431 175.832 176.300 -0.062 0.000 1.050 191 R CA -0.019 56.013 56.100 -0.113 0.000 1.055 191 R CB 1.393 31.629 30.300 -0.107 0.000 1.045 191 R HN 0.724 nan 8.270 nan 0.000 0.495 192 A N 3.721 126.509 122.820 -0.054 0.000 2.425 192 A HA 0.201 4.522 4.320 0.002 0.000 0.249 192 A C -0.558 177.008 177.584 -0.030 0.000 1.084 192 A CA -0.452 51.568 52.037 -0.028 0.000 0.781 192 A CB 0.240 19.228 19.000 -0.020 0.000 1.019 192 A HN 0.522 nan 8.150 nan 0.000 0.490 193 L N 2.515 123.724 121.223 -0.023 0.000 2.462 193 L HA 0.134 4.475 4.340 0.002 0.000 0.272 193 L C 0.559 177.409 176.870 -0.033 0.000 1.166 193 L CA 0.838 55.660 54.840 -0.029 0.000 0.880 193 L CB -0.321 41.719 42.059 -0.031 0.000 1.142 193 L HN 0.565 nan 8.230 nan 0.000 0.473 194 L N 3.549 124.752 121.223 -0.034 0.000 2.475 194 L HA 0.145 4.486 4.340 0.002 0.000 0.253 194 L C 1.554 178.403 176.870 -0.036 0.000 1.198 194 L CA -0.717 54.102 54.840 -0.035 0.000 0.814 194 L CB 0.304 42.341 42.059 -0.036 0.000 1.134 194 L HN 0.506 nan 8.230 nan 0.000 0.478 195 I N 0.316 120.865 120.570 -0.034 0.000 2.286 195 I HA -0.234 3.937 4.170 0.002 0.000 0.248 195 I C 2.349 178.446 176.117 -0.034 0.000 1.115 195 I CA 1.389 62.669 61.300 -0.034 0.000 1.392 195 I CB -0.880 37.102 38.000 -0.030 0.000 1.065 195 I HN 0.816 nan 8.210 nan 0.000 0.418 196 E N 0.924 121.104 120.200 -0.033 0.000 2.110 196 E HA -0.239 4.112 4.350 0.002 0.000 0.193 196 E C 1.545 178.127 176.600 -0.029 0.000 0.988 196 E CA 1.374 57.756 56.400 -0.031 0.000 0.804 196 E CB 0.176 29.856 29.700 -0.032 0.000 0.745 196 E HN 0.414 nan 8.360 nan 0.000 0.458 197 D N 0.263 120.644 120.400 -0.031 0.000 2.149 197 D HA -0.093 4.549 4.640 0.002 0.000 0.201 197 D C 2.032 178.313 176.300 -0.032 0.000 0.972 197 D CA 0.701 54.683 54.000 -0.029 0.000 0.835 197 D CB -0.069 40.714 40.800 -0.029 0.000 0.966 197 D HN 0.328 nan 8.370 nan 0.000 0.476 198 I N 0.917 121.465 120.570 -0.038 0.000 2.252 198 I HA -0.219 3.952 4.170 0.002 0.000 0.245 198 I C 2.465 178.559 176.117 -0.037 0.000 1.102 198 I CA 0.856 62.128 61.300 -0.046 0.000 1.385 198 I CB -0.148 37.818 38.000 -0.058 0.000 1.064 198 I HN -0.069 nan 8.210 nan 0.000 0.414 199 K N 0.911 121.292 120.400 -0.031 0.000 2.103 199 K HA -0.178 4.143 4.320 0.002 0.000 0.207 199 K C 2.231 178.818 176.600 -0.021 0.000 1.048 199 K CA 1.742 58.014 56.287 -0.025 0.000 0.930 199 K CB 0.051 32.537 32.500 -0.022 0.000 0.716 199 K HN 0.177 nan 8.250 nan 0.000 0.444 200 S N 0.939 116.626 115.700 -0.022 0.000 2.368 200 S HA -0.082 4.390 4.470 0.002 0.000 0.224 200 S C 1.859 176.449 174.600 -0.017 0.000 1.029 200 S CA 1.207 59.396 58.200 -0.018 0.000 0.988 200 S CB -0.170 63.020 63.200 -0.018 0.000 0.838 200 S HN 0.284 nan 8.310 nan 0.000 0.462 201 I N 1.006 121.563 120.570 -0.021 0.000 2.252 201 I HA -0.114 4.057 4.170 0.002 0.000 0.245 201 I C 2.125 178.231 176.117 -0.019 0.000 1.102 201 I CA 0.826 62.114 61.300 -0.020 0.000 1.385 201 I CB -0.411 37.573 38.000 -0.026 0.000 1.064 201 I HN 0.150 nan 8.210 nan 0.000 0.414 202 V N 0.739 120.640 119.914 -0.022 0.000 2.307 202 V HA -0.258 3.863 4.120 0.002 0.000 0.245 202 V C 2.063 178.150 176.094 -0.012 0.000 1.045 202 V CA 1.918 64.208 62.300 -0.017 0.000 1.024 202 V CB -0.633 31.178 31.823 -0.021 0.000 0.651 202 V HN 0.356 nan 8.190 nan 0.000 0.449 203 D N -0.595 119.798 120.400 -0.012 0.000 2.123 203 D HA -0.191 4.450 4.640 0.002 0.000 0.196 203 D C 2.172 178.467 176.300 -0.008 0.000 0.992 203 D CA 1.696 55.691 54.000 -0.009 0.000 0.833 203 D CB -0.656 40.138 40.800 -0.010 0.000 0.954 203 D HN 0.526 nan 8.370 nan 0.000 0.455 204 C N 0.729 120.023 119.300 -0.009 0.000 2.436 204 C HA -0.123 4.339 4.460 0.002 0.000 0.277 204 C C 2.937 177.922 174.990 -0.007 0.000 1.241 204 C CA 1.591 60.604 59.018 -0.008 0.000 1.721 204 C CB -0.970 26.764 27.740 -0.009 0.000 2.043 204 C HN 0.276 nan 8.230 nan 0.000 0.472 205 V N -0.375 119.535 119.914 -0.007 0.000 2.453 205 V HA -0.015 4.107 4.120 0.002 0.000 0.247 205 V C 2.493 178.585 176.094 -0.003 0.000 1.048 205 V CA 2.416 64.713 62.300 -0.005 0.000 1.049 205 V CB -1.048 30.772 31.823 -0.004 0.000 0.672 205 V HN 0.457 nan 8.190 nan 0.000 0.457 206 K N 1.501 121.899 120.400 -0.003 0.000 2.148 206 K HA -0.083 4.238 4.320 0.002 0.000 0.204 206 K C 2.073 178.672 176.600 -0.001 0.000 1.050 206 K CA 1.587 57.873 56.287 -0.001 0.000 0.942 206 K CB -0.674 31.825 32.500 -0.001 0.000 0.724 206 K HN 0.622 nan 8.250 nan 0.000 0.446 207 N N 0.413 119.111 118.700 -0.003 0.000 2.166 207 N HA -0.088 4.653 4.740 0.002 0.000 0.186 207 N C 1.449 176.957 175.510 -0.003 0.000 1.019 207 N CA 1.415 54.464 53.050 -0.003 0.000 0.856 207 N CB -0.027 38.458 38.487 -0.004 0.000 0.993 207 N HN 0.215 nan 8.380 nan 0.000 0.426 208 I N -0.762 119.806 120.570 -0.004 0.000 2.202 208 I HA -0.088 4.084 4.170 0.002 0.000 0.242 208 I C 0.319 176.434 176.117 -0.003 0.000 1.091 208 I CA 0.880 62.178 61.300 -0.004 0.000 1.368 208 I CB 0.040 38.037 38.000 -0.005 0.000 1.058 208 I HN 0.030 nan 8.210 nan 0.000 0.410 209 R N -0.282 120.217 120.500 -0.002 0.000 2.531 209 R HA 0.076 4.417 4.340 0.002 0.000 0.293 209 R C 0.836 177.137 176.300 0.001 0.000 1.124 209 R CA -0.203 55.897 56.100 -0.001 0.000 0.945 209 R CB 1.839 32.138 30.300 -0.001 0.000 1.195 209 R HN -0.096 nan 8.270 nan 0.000 0.433 210 K N -0.120 120.281 120.400 0.002 0.000 2.209 210 K HA -0.115 4.206 4.320 0.002 0.000 0.204 210 K C 0.921 177.524 176.600 0.005 0.000 1.048 210 K CA 1.867 58.156 56.287 0.003 0.000 0.940 210 K CB -0.464 32.038 32.500 0.004 0.000 0.729 210 K HN 0.724 nan 8.250 nan 0.000 0.451 211 D N 0.304 120.707 120.400 0.005 0.000 2.363 211 D HA 0.029 4.670 4.640 0.002 0.000 0.226 211 D C 0.627 176.931 176.300 0.007 0.000 1.020 211 D CA -0.078 53.926 54.000 0.006 0.000 0.892 211 D CB -0.706 40.097 40.800 0.005 0.000 0.900 211 D HN 0.527 nan 8.370 nan 0.000 0.531 212 I N 1.157 121.731 120.570 0.007 0.000 2.556 212 I HA 0.038 4.209 4.170 0.002 0.000 0.284 212 I C 0.692 176.818 176.117 0.015 0.000 1.114 212 I CA -0.351 60.954 61.300 0.009 0.000 1.418 212 I CB 0.855 38.859 38.000 0.007 0.000 1.394 212 I HN -0.148 nan 8.210 nan 0.000 0.552 213 I N 5.983 126.566 120.570 0.020 0.000 2.396 213 I HA 0.091 4.263 4.170 0.002 0.000 0.289 213 I C -0.242 175.909 176.117 0.055 0.000 1.056 213 I CA -0.129 61.191 61.300 0.034 0.000 1.365 213 I CB 0.728 38.744 38.000 0.027 0.000 1.407 213 I HN 0.566 nan 8.210 nan 0.000 0.509 214 C N 7.340 126.672 119.300 0.053 0.000 2.200 214 C HA 0.284 4.746 4.460 0.002 0.000 0.328 214 C C 0.054 175.094 174.990 0.082 0.000 1.148 214 C CA -0.536 58.510 59.018 0.048 0.000 1.624 214 C CB -1.149 26.594 27.740 0.006 0.000 2.167 214 C HN 0.492 nan 8.230 nan 0.000 0.484 215 F N 4.228 124.139 119.950 -0.065 0.000 2.404 215 F HA 0.626 5.154 4.527 0.002 0.000 0.354 215 F C -0.286 175.407 175.800 -0.179 0.000 1.122 215 F CA -0.540 57.402 58.000 -0.097 0.000 1.080 215 F CB 0.848 39.819 39.000 -0.049 0.000 1.131 215 F HN 0.302 nan 8.300 nan 0.000 0.471 216 V N 5.751 125.178 119.914 -0.812 0.000 2.384 216 V HA 0.163 4.284 4.120 0.002 0.000 0.287 216 V C -0.566 174.955 176.094 -0.955 0.000 1.020 216 V CA -0.907 60.947 62.300 -0.743 0.000 0.850 216 V CB 1.380 32.959 31.823 -0.407 0.000 0.987 216 V HN 0.634 nan 8.190 nan 0.000 0.436 217 D N 4.156 124.065 120.400 -0.817 0.000 2.348 217 D HA 0.006 4.647 4.640 0.002 0.000 0.259 217 D C 0.686 176.766 176.300 -0.367 0.000 1.296 217 D CA 0.270 53.940 54.000 -0.550 0.000 0.931 217 D CB 0.390 41.003 40.800 -0.311 0.000 1.067 217 D HN 0.501 nan 8.370 nan 0.000 0.503 218 N N 2.828 121.312 118.700 -0.360 0.000 2.276 218 N HA 0.014 4.755 4.740 0.002 0.000 0.212 218 N C -0.721 174.716 175.510 -0.122 0.000 1.127 218 N CA -0.394 52.527 53.050 -0.215 0.000 0.834 218 N CB -0.267 38.095 38.487 -0.209 0.000 1.014 218 N HN 0.308 nan 8.380 nan 0.000 0.491 219 C N 0.799 119.992 119.300 -0.179 0.000 2.653 219 C HA 0.033 4.495 4.460 0.002 0.000 0.421 219 C C 0.748 175.686 174.990 -0.086 0.000 1.334 219 C CA 0.134 59.017 59.018 -0.225 0.000 1.885 219 C CB -1.646 25.855 27.740 -0.399 0.000 2.645 219 C HN 0.718 nan 8.230 nan 0.000 0.601 220 Y N 0.091 120.403 120.300 0.020 0.000 4.543 220 Y HA -0.262 4.290 4.550 0.002 0.000 0.303 220 Y C 1.889 177.806 175.900 0.029 0.000 1.054 220 Y CA 1.482 59.601 58.100 0.032 0.000 1.902 220 Y CB -1.969 36.499 38.460 0.013 0.000 1.052 220 Y HN 0.827 nan 8.280 nan 0.000 0.448 221 G N -0.137 108.742 108.800 0.132 0.000 3.233 221 G HA2 0.282 4.243 3.960 0.002 0.000 0.227 221 G HA3 0.282 4.243 3.960 0.002 0.000 0.227 221 G C 0.023 174.945 174.900 0.036 0.000 1.175 221 G CA -0.104 45.039 45.100 0.071 0.000 0.781 221 G HN 0.292 nan 8.290 nan 0.000 0.542 222 E N 0.515 120.740 120.200 0.043 0.000 2.324 222 E HA 0.427 4.779 4.350 0.002 0.000 0.271 222 E C -0.063 176.513 176.600 -0.040 0.000 1.028 222 E CA -0.197 56.131 56.400 -0.121 0.000 0.890 222 E CB 0.283 29.922 29.700 -0.102 0.000 1.004 222 E HN 0.236 nan 8.360 nan 0.000 0.431 226 T N -1.534 113.014 114.554 -0.011 0.000 2.833 226 T HA 0.164 4.515 4.350 0.002 0.000 0.269 226 T C 1.056 175.789 174.700 0.055 0.000 1.054 226 T CA 1.785 63.884 62.100 -0.002 0.000 1.135 226 T CB -0.323 68.298 68.868 -0.411 0.000 0.869 226 T HN 0.535 nan 8.240 nan 0.000 0.466 227 K N 0.924 121.320 120.400 -0.007 0.000 2.139 227 K HA 0.664 4.985 4.320 0.002 0.000 0.243 227 K C -0.140 176.473 176.600 0.021 0.000 0.983 227 K CA -0.896 55.402 56.287 0.018 0.000 0.890 227 K CB 0.676 33.169 32.500 -0.013 0.000 1.090 227 K HN 0.360 nan 8.250 nan 0.000 0.445 228 E N 0.208 120.436 120.200 0.046 0.000 2.355 228 E HA 0.357 4.708 4.350 0.002 0.000 0.261 228 E C -1.917 174.707 176.600 0.039 0.000 0.943 228 E CA -2.062 54.378 56.400 0.067 0.000 0.806 228 E CB 1.559 31.386 29.700 0.211 0.000 1.286 228 E HN 0.312 nan 8.360 nan 0.000 0.424 229 P HA -0.146 nan 4.420 nan 0.000 0.218 229 P C 1.198 178.486 177.300 -0.021 0.000 1.148 229 P CA 1.944 65.022 63.100 -0.038 0.000 0.822 229 P CB -0.029 31.611 31.700 -0.100 0.000 0.784 230 T N -4.142 110.417 114.554 0.007 0.000 2.977 230 T HA -0.115 4.236 4.350 0.002 0.000 0.271 230 T C 1.195 175.922 174.700 0.045 0.000 1.105 230 T CA 1.126 63.243 62.100 0.027 0.000 1.116 230 T CB -0.802 68.108 68.868 0.069 0.000 0.878 230 T HN 0.092 nan 8.240 nan 0.000 0.509 231 D N 1.447 121.876 120.400 0.049 0.000 2.340 231 D HA 0.093 4.735 4.640 0.002 0.000 0.220 231 D C 1.220 177.530 176.300 0.016 0.000 1.039 231 D CA 0.417 54.441 54.000 0.040 0.000 0.866 231 D CB 0.695 41.523 40.800 0.046 0.000 0.913 231 D HN 0.581 nan 8.370 nan 0.000 0.523 232 V N -3.547 116.370 119.914 0.005 0.000 2.838 232 V HA 0.609 4.731 4.120 0.002 0.000 0.363 232 V C 0.962 177.051 176.094 -0.008 0.000 1.324 232 V CA -0.082 62.215 62.300 -0.006 0.000 1.220 232 V CB 0.354 32.168 31.823 -0.016 0.000 1.328 232 V HN 0.088 nan 8.190 nan 0.000 0.595 233 G N 0.161 108.961 108.800 -0.001 0.000 2.136 233 G HA2 -0.033 3.928 3.960 0.002 0.000 0.242 233 G HA3 -0.033 3.928 3.960 0.002 0.000 0.242 233 G C 0.411 175.307 174.900 -0.007 0.000 0.989 233 G CA 0.182 45.281 45.100 -0.002 0.000 0.682 233 G HN 1.933 nan 8.290 nan 0.000 0.522 234 A N 0.124 122.935 122.820 -0.016 0.000 2.409 234 A HA 0.565 4.886 4.320 0.002 0.000 0.267 234 A C 1.164 178.742 177.584 -0.011 0.000 1.127 234 A CA 0.591 52.610 52.037 -0.030 0.000 0.795 234 A CB 0.347 19.307 19.000 -0.066 0.000 1.061 234 A HN 0.181 nan 8.150 nan 0.000 0.502 235 D N 0.509 120.913 120.400 0.007 0.000 2.234 235 D HA 0.114 4.755 4.640 0.002 0.000 0.205 235 D C -0.043 176.279 176.300 0.036 0.000 0.962 235 D CA 1.209 55.223 54.000 0.024 0.000 0.855 235 D CB 0.108 40.928 40.800 0.033 0.000 0.951 235 D HN 0.370 nan 8.370 nan 0.000 0.500 236 L N 0.350 121.602 121.223 0.049 0.000 2.592 236 L HA 0.328 4.669 4.340 0.002 0.000 0.258 236 L C -1.442 175.428 176.870 0.001 0.000 0.926 236 L CA -0.787 54.103 54.840 0.084 0.000 0.885 236 L CB 1.732 43.914 42.059 0.205 0.000 1.380 236 L HN -0.068 nan 8.230 nan 0.000 0.415 237 I N 1.258 121.748 120.570 -0.134 0.000 3.170 237 I HA 1.075 5.246 4.170 0.002 0.000 0.312 237 I C -0.697 175.206 176.117 -0.357 0.000 1.085 237 I CA -0.736 60.339 61.300 -0.374 0.000 0.999 237 I CB 2.218 39.971 38.000 -0.413 0.000 1.233 237 I HN 0.845 nan 8.210 nan 0.000 0.467 238 A N 1.022 123.505 122.820 -0.561 0.000 2.589 238 A HA 0.912 5.233 4.320 0.002 0.000 0.296 238 A C -0.655 176.446 177.584 -0.804 0.000 1.062 238 A CA 0.038 51.696 52.037 -0.633 0.000 0.686 238 A CB 1.304 20.184 19.000 -0.200 0.000 1.282 238 A HN 1.433 nan 8.150 nan 0.000 0.404 239 G N -0.680 107.464 108.800 -1.093 0.000 2.619 239 G HA2 0.648 4.609 3.960 0.002 0.000 0.305 239 G HA3 0.648 4.609 3.960 0.002 0.000 0.305 239 G C -1.073 173.632 174.900 -0.324 0.000 1.330 239 G CA 0.341 45.058 45.100 -0.639 0.000 0.789 239 G HN 1.532 nan 8.290 nan 0.000 0.487 240 S N -0.876 114.795 115.700 -0.048 0.000 2.454 240 S HA 0.464 4.936 4.470 0.002 0.000 0.306 240 S C 1.192 175.893 174.600 0.168 0.000 1.100 240 S CA -0.753 57.464 58.200 0.028 0.000 1.087 240 S CB 1.079 64.250 63.200 -0.049 0.000 1.019 240 S HN 0.471 nan 8.310 nan 0.000 0.480 241 L N 4.843 126.183 121.223 0.196 0.000 2.376 241 L HA 0.118 4.459 4.340 0.002 0.000 0.219 241 L C 1.239 178.204 176.870 0.159 0.000 1.133 241 L CA 0.498 55.464 54.840 0.209 0.000 0.816 241 L CB -0.536 41.647 42.059 0.206 0.000 0.933 241 L HN 0.699 nan 8.230 nan 0.000 0.449 245 I N 1.598 122.295 120.570 0.212 0.000 2.530 245 I HA -0.077 4.095 4.170 0.002 0.000 0.257 245 I C 1.584 177.812 176.117 0.186 0.000 1.179 245 I CA 1.748 63.179 61.300 0.218 0.000 1.440 245 I CB -0.143 37.872 38.000 0.025 0.000 1.087 245 I HN 0.408 nan 8.210 nan 0.000 0.440 246 G N -0.288 108.619 108.800 0.178 0.000 2.650 246 G HA2 -0.002 3.960 3.960 0.002 0.000 0.214 246 G HA3 -0.002 3.960 3.960 0.002 0.000 0.214 246 G C 1.313 176.297 174.900 0.140 0.000 1.136 246 G CA 0.437 45.638 45.100 0.168 0.000 0.789 246 G HN 0.629 nan 8.290 nan 0.000 0.536 247 G N -0.573 108.304 108.800 0.128 0.000 2.258 247 G HA2 0.129 4.090 3.960 0.002 0.000 0.274 247 G HA3 0.129 4.090 3.960 0.002 0.000 0.274 247 G C 1.396 176.354 174.900 0.097 0.000 1.021 247 G CA 1.101 46.261 45.100 0.101 0.000 0.798 247 G HN 1.822 nan 8.290 nan 0.000 0.507 248 G N -1.236 107.631 108.800 0.112 0.000 2.245 248 G HA2 -0.382 3.579 3.960 0.002 0.000 0.264 248 G HA3 -0.382 3.579 3.960 0.002 0.000 0.264 248 G C 1.292 176.235 174.900 0.072 0.000 0.985 248 G CA 1.000 46.163 45.100 0.104 0.000 0.625 248 G HN 1.109 nan 8.290 nan 0.000 0.536 249 I N 1.450 122.059 120.570 0.066 0.000 2.494 249 I HA 0.272 4.443 4.170 0.002 0.000 0.250 249 I C 2.112 178.273 176.117 0.073 0.000 1.112 249 I CA 0.630 61.958 61.300 0.047 0.000 1.438 249 I CB -0.368 37.661 38.000 0.048 0.000 1.111 249 I HN 0.361 nan 8.210 nan 0.000 0.431 250 A N 3.403 126.285 122.820 0.103 0.000 2.553 250 A HA 0.034 4.355 4.320 0.002 0.000 0.258 250 A C -1.260 176.386 177.584 0.103 0.000 1.069 250 A CA -0.697 51.408 52.037 0.114 0.000 0.767 250 A CB -0.484 18.600 19.000 0.141 0.000 0.997 250 A HN 0.164 nan 8.150 nan 0.000 0.512 251 P HA -0.016 nan 4.420 nan 0.000 0.217 251 P C 0.711 178.058 177.300 0.078 0.000 1.151 251 P CA 1.642 64.788 63.100 0.076 0.000 0.828 251 P CB 0.306 32.039 31.700 0.056 0.000 0.788 252 T N -3.592 111.013 114.554 0.085 0.000 2.661 252 T HA 0.532 4.884 4.350 0.002 0.000 0.305 252 T C -0.979 173.797 174.700 0.127 0.000 1.535 252 T CA 0.393 62.550 62.100 0.095 0.000 1.000 252 T CB 0.884 69.787 68.868 0.058 0.000 1.811 252 T HN 0.346 nan 8.240 nan 0.000 0.471 253 G N -0.754 108.142 108.800 0.160 0.000 2.549 253 G HA2 0.451 4.413 3.960 0.002 0.000 0.404 253 G HA3 0.451 4.413 3.960 0.002 0.000 0.404 253 G C -0.088 174.959 174.900 0.245 0.000 1.292 253 G CA -0.065 45.178 45.100 0.238 0.000 0.935 253 G HN 1.845 nan 8.290 nan 0.000 0.512 254 G N -1.700 107.277 108.800 0.295 0.000 2.660 254 G HA2 0.982 4.943 3.960 0.002 0.000 0.290 254 G HA3 0.982 4.943 3.960 0.002 0.000 0.290 254 G C -1.088 173.849 174.900 0.062 0.000 1.432 254 G CA 0.411 45.540 45.100 0.049 0.000 0.807 254 G HN 2.152 nan 8.290 nan 0.000 0.485 255 Y N -1.413 118.772 120.300 -0.192 0.000 2.609 255 Y HA 0.882 5.433 4.550 0.002 0.000 0.342 255 Y C -1.423 174.352 175.900 -0.208 0.000 1.058 255 Y CA -1.815 56.200 58.100 -0.141 0.000 1.055 255 Y CB 1.857 40.343 38.460 0.044 0.000 1.292 255 Y HN 0.517 nan 8.280 nan 0.000 0.476 256 L N 2.327 123.496 121.223 -0.091 0.000 2.482 256 L HA 0.890 5.232 4.340 0.002 0.000 0.263 256 L C -1.132 175.752 176.870 0.024 0.000 0.957 256 L CA -1.145 53.599 54.840 -0.160 0.000 0.836 256 L CB 2.487 44.466 42.059 -0.134 0.000 1.324 256 L HN 1.009 nan 8.230 nan 0.000 0.406 257 A N 1.744 124.537 122.820 -0.046 0.000 2.398 257 A HA 1.000 5.322 4.320 0.002 0.000 0.301 257 A C -0.340 177.226 177.584 -0.029 0.000 1.041 257 A CA 0.180 52.217 52.037 0.001 0.000 0.711 257 A CB 1.878 20.849 19.000 -0.049 0.000 1.240 257 A HN 0.894 nan 8.150 nan 0.000 0.420 258 G N -0.124 108.690 108.800 0.023 0.000 2.364 258 G HA2 0.619 4.580 3.960 0.002 0.000 0.286 258 G HA3 0.619 4.580 3.960 0.002 0.000 0.286 258 G C -0.113 174.807 174.900 0.034 0.000 1.241 258 G CA 0.374 45.487 45.100 0.022 0.000 0.887 258 G HN 1.617 nan 8.290 nan 0.000 0.484 259 T N -1.066 113.505 114.554 0.028 0.000 2.900 259 T HA 0.344 4.696 4.350 0.002 0.000 0.307 259 T C 1.481 176.194 174.700 0.022 0.000 1.065 259 T CA 0.915 63.031 62.100 0.027 0.000 1.105 259 T CB 1.619 70.502 68.868 0.024 0.000 0.979 259 T HN 1.046 nan 8.240 nan 0.000 0.544 260 K N 1.374 121.787 120.400 0.022 0.000 2.074 260 K HA -0.210 4.111 4.320 0.002 0.000 0.209 260 K C 1.865 178.471 176.600 0.010 0.000 1.048 260 K CA 2.276 58.572 56.287 0.016 0.000 0.926 260 K CB -1.274 31.238 32.500 0.019 0.000 0.713 260 K HN 0.932 nan 8.250 nan 0.000 0.444 261 D N -0.702 119.709 120.400 0.018 0.000 2.097 261 D HA -0.085 4.556 4.640 0.002 0.000 0.197 261 D C 2.030 178.339 176.300 0.016 0.000 0.984 261 D CA 1.823 55.837 54.000 0.025 0.000 0.826 261 D CB -0.459 40.358 40.800 0.028 0.000 0.973 261 D HN 0.495 nan 8.370 nan 0.000 0.460 262 C N 0.339 119.645 119.300 0.009 0.000 2.429 262 C HA -0.064 4.398 4.460 0.002 0.000 0.277 262 C C 2.645 177.623 174.990 -0.019 0.000 1.262 262 C CA 0.024 59.040 59.018 -0.003 0.000 1.733 262 C CB -0.909 26.836 27.740 0.008 0.000 2.010 262 C HN 0.449 nan 8.230 nan 0.000 0.483 263 I N 0.974 121.533 120.570 -0.018 0.000 2.252 263 I HA -0.129 4.042 4.170 0.002 0.000 0.245 263 I C 2.468 178.530 176.117 -0.092 0.000 1.102 263 I CA 1.608 62.886 61.300 -0.035 0.000 1.385 263 I CB -1.480 36.510 38.000 -0.016 0.000 1.064 263 I HN 0.506 nan 8.210 nan 0.000 0.414 264 E N 0.900 121.034 120.200 -0.110 0.000 2.051 264 E HA -0.220 4.132 4.350 0.002 0.000 0.192 264 E C 2.160 178.577 176.600 -0.305 0.000 0.991 264 E CA 1.125 57.371 56.400 -0.258 0.000 0.799 264 E CB -0.058 29.565 29.700 -0.129 0.000 0.748 264 E HN 0.429 nan 8.360 nan 0.000 0.449 265 K N 0.089 120.470 120.400 -0.031 0.000 2.103 265 K HA -0.122 4.200 4.320 0.002 0.000 0.207 265 K C 2.212 178.830 176.600 0.029 0.000 1.048 265 K CA 1.610 57.955 56.287 0.097 0.000 0.930 265 K CB -0.115 32.427 32.500 0.070 0.000 0.716 265 K HN 0.094 nan 8.250 nan 0.000 0.444 266 T N 0.544 115.073 114.554 -0.041 0.000 2.857 266 T HA -0.124 4.227 4.350 0.002 0.000 0.266 266 T C 2.107 176.787 174.700 -0.034 0.000 1.048 266 T CA 1.551 63.635 62.100 -0.026 0.000 1.139 266 T CB -0.209 68.641 68.868 -0.030 0.000 0.874 266 T HN 0.368 nan 8.240 nan 0.000 0.455 267 S N 1.132 116.743 115.700 -0.148 0.000 2.399 267 S HA -0.150 4.322 4.470 0.002 0.000 0.231 267 S C 1.765 176.257 174.600 -0.180 0.000 1.022 267 S CA 0.892 58.965 58.200 -0.212 0.000 0.983 267 S CB -0.888 62.106 63.200 -0.343 0.000 0.803 267 S HN 0.514 nan 8.310 nan 0.000 0.480 268 Y N 1.888 122.174 120.300 -0.023 0.000 2.497 268 Y HA 0.223 4.774 4.550 0.002 0.000 0.292 268 Y C 2.667 178.546 175.900 -0.035 0.000 1.137 268 Y CA 0.618 58.699 58.100 -0.030 0.000 1.285 268 Y CB -0.503 37.941 38.460 -0.026 0.000 0.991 268 Y HN 0.274 nan 8.280 nan 0.000 0.556 269 R N 0.367 120.925 120.500 0.097 0.000 2.090 269 R HA -0.025 4.316 4.340 0.002 0.000 0.219 269 R C 1.926 178.250 176.300 0.040 0.000 1.100 269 R CA 0.782 56.914 56.100 0.053 0.000 0.991 269 R CB -0.967 29.379 30.300 0.077 0.000 0.893 269 R HN 0.281 nan 8.270 nan 0.000 0.443 270 L N 0.128 121.355 121.223 0.008 0.000 2.042 270 L HA -0.057 4.284 4.340 0.002 0.000 0.210 270 L C 0.972 177.806 176.870 -0.059 0.000 1.076 270 L CA 2.108 56.907 54.840 -0.069 0.000 0.749 270 L CB -0.672 41.230 42.059 -0.262 0.000 0.893 270 L HN 0.311 nan 8.230 nan 0.000 0.432 271 T N -1.598 112.924 114.554 -0.053 0.000 2.589 271 T HA 0.546 4.898 4.350 0.002 0.000 0.178 271 T C -0.290 174.422 174.700 0.019 0.000 0.708 271 T CA 0.540 62.620 62.100 -0.034 0.000 1.734 271 T CB 0.471 69.305 68.868 -0.058 0.000 2.792 271 T HN 0.099 nan 8.240 nan 0.000 0.406 272 V N -1.465 118.489 119.914 0.067 0.000 3.204 272 V HA 0.596 4.717 4.120 0.002 0.000 0.298 272 V C -3.340 172.827 176.094 0.121 0.000 1.328 272 V CA -2.891 59.448 62.300 0.064 0.000 1.035 272 V CB 1.255 33.091 31.823 0.022 0.000 1.095 272 V HN 0.260 nan 8.190 nan 0.000 0.442 273 P HA 0.417 nan 4.420 nan 0.000 0.265 273 P C 0.997 178.208 177.300 -0.149 0.000 1.193 273 P CA 2.037 64.994 63.100 -0.239 0.000 0.765 273 P CB 0.837 32.379 31.700 -0.264 0.000 0.823 274 G N 2.268 110.954 108.800 -0.190 0.000 2.345 274 G HA2 -0.272 3.690 3.960 0.002 0.000 0.218 274 G HA3 -0.272 3.690 3.960 0.002 0.000 0.218 274 G C 0.850 175.812 174.900 0.104 0.000 1.058 274 G CA 0.257 45.337 45.100 -0.035 0.000 0.632 274 G HN 0.470 nan 8.290 nan 0.000 0.508 275 I N 0.841 121.505 120.570 0.156 0.000 2.726 275 I HA 0.391 4.563 4.170 0.002 0.000 0.243 275 I C 2.465 178.682 176.117 0.167 0.000 1.082 275 I CA 1.207 62.588 61.300 0.135 0.000 1.447 275 I CB -0.648 37.394 38.000 0.070 0.000 1.250 275 I HN 0.918 nan 8.210 nan 0.000 0.453 276 G N 1.193 110.118 108.800 0.207 0.000 2.596 276 G HA2 -0.347 3.614 3.960 0.002 0.000 0.304 276 G HA3 -0.347 3.614 3.960 0.002 0.000 0.304 276 G C 0.947 175.766 174.900 -0.136 0.000 1.189 276 G CA 0.284 45.335 45.100 -0.082 0.000 0.986 276 G HN 0.543 nan 8.290 nan 0.000 0.548 277 G N 0.293 108.989 108.800 -0.174 0.000 3.042 277 G HA2 0.482 4.443 3.960 0.002 0.000 0.212 277 G HA3 0.482 4.443 3.960 0.002 0.000 0.212 277 G C 1.373 176.231 174.900 -0.070 0.000 1.166 277 G CA 1.802 46.823 45.100 -0.132 0.000 0.767 277 G HN 1.471 nan 8.290 nan 0.000 0.546 278 E N -0.312 119.877 120.200 -0.020 0.000 2.118 278 E HA -0.073 4.278 4.350 0.002 0.000 0.195 278 E C 1.177 177.798 176.600 0.035 0.000 0.992 278 E CA 1.159 57.589 56.400 0.051 0.000 0.804 278 E CB -0.470 29.296 29.700 0.110 0.000 0.741 278 E HN 0.447 nan 8.360 nan 0.000 0.458 279 C N -1.528 117.742 119.300 -0.050 0.000 2.401 279 C HA 0.889 5.350 4.460 0.002 0.000 0.356 279 C C 0.855 175.736 174.990 -0.181 0.000 1.192 279 C CA 0.153 59.079 59.018 -0.154 0.000 2.028 279 C CB 1.211 28.865 27.740 -0.143 0.000 2.344 279 C HN 1.151 nan 8.230 nan 0.000 0.525 280 G N 1.889 110.573 108.800 -0.192 0.000 2.789 280 G HA2 0.238 4.200 3.960 0.002 0.000 0.353 280 G HA3 0.238 4.200 3.960 0.002 0.000 0.353 280 G C -0.571 174.265 174.900 -0.107 0.000 1.220 280 G CA -0.125 44.840 45.100 -0.226 0.000 1.204 280 G HN 1.143 nan 8.290 nan 0.000 0.574 281 S N 0.809 116.397 115.700 -0.187 0.000 2.580 281 S HA 0.589 5.060 4.470 0.002 0.000 0.274 281 S C 1.593 175.890 174.600 -0.505 0.000 1.329 281 S CA 0.552 58.565 58.200 -0.312 0.000 1.036 281 S CB 1.607 64.582 63.200 -0.376 0.000 0.919 281 S HN 1.803 nan 8.310 nan 0.000 0.515 282 T N -1.675 112.695 114.554 -0.307 0.000 3.148 282 T HA 0.137 4.489 4.350 0.002 0.000 0.253 282 T C 0.276 174.927 174.700 -0.082 0.000 1.134 282 T CA -0.203 61.795 62.100 -0.170 0.000 1.051 282 T CB -1.186 67.687 68.868 0.009 0.000 0.959 282 T HN 0.818 nan 8.240 nan 0.000 0.525 283 F N 1.113 121.057 119.950 -0.010 0.000 3.093 283 F HA -0.133 4.395 4.527 0.002 0.000 0.287 283 F C 1.422 177.228 175.800 0.009 0.000 0.882 283 F CA 0.515 58.505 58.000 -0.017 0.000 1.063 283 F CB -2.448 36.518 39.000 -0.056 0.000 1.097 283 F HN 0.533 nan 8.300 nan 0.000 0.604 284 G N -0.324 108.552 108.800 0.127 0.000 2.258 284 G HA2 -0.089 3.872 3.960 0.002 0.000 0.274 284 G HA3 -0.089 3.872 3.960 0.002 0.000 0.274 284 G C 0.486 175.463 174.900 0.128 0.000 1.021 284 G CA 0.809 45.978 45.100 0.116 0.000 0.798 284 G HN 1.793 nan 8.290 nan 0.000 0.507 285 V N -3.161 116.843 119.914 0.150 0.000 3.159 285 V HA 0.521 4.642 4.120 0.002 0.000 0.333 285 V C 1.749 177.937 176.094 0.156 0.000 1.424 285 V CA 0.803 63.185 62.300 0.136 0.000 1.125 285 V CB 0.354 32.254 31.823 0.128 0.000 1.075 285 V HN 0.511 nan 8.190 nan 0.000 0.482 286 V N 1.281 121.312 119.914 0.195 0.000 2.427 286 V HA -0.162 3.959 4.120 0.002 0.000 0.248 286 V C 2.693 179.032 176.094 0.409 0.000 1.051 286 V CA 2.726 65.177 62.300 0.251 0.000 1.048 286 V CB -0.242 31.763 31.823 0.302 0.000 0.666 286 V HN 0.745 nan 8.190 nan 0.000 0.456 287 R N 0.781 121.518 120.500 0.395 0.000 2.081 287 R HA -0.078 4.264 4.340 0.002 0.000 0.235 287 R C 1.576 177.986 176.300 0.183 0.000 1.131 287 R CA 1.252 57.520 56.100 0.281 0.000 0.960 287 R CB -0.334 29.829 30.300 -0.228 0.000 0.856 287 R HN 0.742 nan 8.270 nan 0.000 0.436 291 Q N 1.014 121.077 119.800 0.439 0.000 2.170 291 Q HA -0.083 4.259 4.340 0.002 0.000 0.203 291 Q C 2.099 178.239 176.000 0.233 0.000 0.976 291 Q CA 1.902 57.842 55.803 0.227 0.000 0.858 291 Q CB -0.308 28.466 28.738 0.060 0.000 0.907 291 Q HN 0.614 nan 8.270 nan 0.000 0.433 292 G N 0.882 109.815 108.800 0.222 0.000 2.402 292 G HA2 -0.254 3.708 3.960 0.002 0.000 0.216 292 G HA3 -0.254 3.708 3.960 0.002 0.000 0.216 292 G C 1.284 176.293 174.900 0.182 0.000 1.162 292 G CA 0.743 45.949 45.100 0.176 0.000 0.777 292 G HN 0.386 nan 8.290 nan 0.000 0.539 293 L N -0.437 120.940 121.223 0.256 0.000 2.093 293 L HA 0.179 4.520 4.340 0.002 0.000 0.208 293 L C 2.377 179.342 176.870 0.159 0.000 1.085 293 L CA 1.404 56.365 54.840 0.201 0.000 0.755 293 L CB -0.617 41.590 42.059 0.248 0.000 0.904 293 L HN 0.207 nan 8.230 nan 0.000 0.435 294 F N -0.607 119.408 119.950 0.109 0.000 2.234 294 F HA -0.122 4.407 4.527 0.003 0.000 0.299 294 F C 1.901 177.615 175.800 -0.144 0.000 1.087 294 F CA 1.490 59.448 58.000 -0.070 0.000 1.340 294 F CB 0.007 38.873 39.000 -0.223 0.000 1.031 294 F HN 0.038 nan 8.300 nan 0.000 0.500 295 L N -0.897 120.338 121.223 0.020 0.000 2.529 295 L HA 0.134 4.475 4.340 0.002 0.000 0.223 295 L C 2.529 179.335 176.870 -0.107 0.000 1.113 295 L CA 0.509 55.315 54.840 -0.055 0.000 0.861 295 L CB -0.868 41.214 42.059 0.038 0.000 1.012 295 L HN 0.130 nan 8.230 nan 0.000 0.461 296 A N 1.530 124.250 122.820 -0.166 0.000 1.892 296 A HA -0.155 4.166 4.320 0.002 0.000 0.218 296 A C -0.123 177.224 177.584 -0.395 0.000 1.188 296 A CA 1.851 53.768 52.037 -0.201 0.000 0.631 296 A CB -1.747 17.178 19.000 -0.126 0.000 0.822 296 A HN 0.259 nan 8.150 nan 0.000 0.447 297 P HA -0.152 nan 4.420 nan 0.000 0.218 297 P C 1.287 178.444 177.300 -0.238 0.000 1.148 297 P CA 1.753 64.470 63.100 -0.638 0.000 0.822 297 P CB -0.135 31.154 31.700 -0.686 0.000 0.784 298 H N -0.656 118.256 119.070 -0.263 0.000 2.294 298 H HA -0.015 4.542 4.556 0.002 0.000 0.306 298 H C 1.878 177.158 175.328 -0.079 0.000 1.065 298 H CA 1.285 57.242 56.048 -0.151 0.000 1.343 298 H CB -0.542 29.135 29.762 -0.141 0.000 1.396 298 H HN -0.185 nan 8.280 nan 0.000 0.506 299 I N 0.803 121.414 120.570 0.069 0.000 2.264 299 I HA -0.178 3.993 4.170 0.002 0.000 0.248 299 I C 1.229 177.362 176.117 0.028 0.000 1.111 299 I CA 0.667 62.008 61.300 0.068 0.000 1.382 299 I CB -1.328 36.733 38.000 0.102 0.000 1.060 299 I HN 0.174 nan 8.210 nan 0.000 0.418 303 A N 1.549 124.402 122.820 0.055 0.000 1.930 303 A HA -0.060 4.262 4.320 0.002 0.000 0.217 303 A C 2.186 179.799 177.584 0.049 0.000 1.175 303 A CA 1.525 53.607 52.037 0.076 0.000 0.627 303 A CB -0.341 18.713 19.000 0.090 0.000 0.815 303 A HN 0.131 nan 8.150 nan 0.000 0.443 304 L N -0.208 121.012 121.223 -0.005 0.000 2.093 304 L HA -0.074 4.268 4.340 0.002 0.000 0.208 304 L C 2.180 178.995 176.870 -0.092 0.000 1.085 304 L CA 2.034 56.848 54.840 -0.044 0.000 0.755 304 L CB -0.453 41.562 42.059 -0.074 0.000 0.904 304 L HN 0.314 nan 8.230 nan 0.000 0.435 305 K N -0.829 119.450 120.400 -0.201 0.000 2.057 305 K HA -0.094 4.228 4.320 0.002 0.000 0.207 305 K C 1.984 178.727 176.600 0.237 0.000 1.049 305 K CA 1.195 57.234 56.287 -0.412 0.000 0.931 305 K CB -0.656 31.313 32.500 -0.885 0.000 0.714 305 K HN 0.529 nan 8.250 nan 0.000 0.440 306 G N 0.971 109.996 108.800 0.376 0.000 2.408 306 G HA2 -0.246 3.716 3.960 0.002 0.000 0.217 306 G HA3 -0.246 3.716 3.960 0.002 0.000 0.217 306 G C 1.595 176.619 174.900 0.207 0.000 1.150 306 G CA 0.889 46.184 45.100 0.325 0.000 0.776 306 G HN 0.349 nan 8.290 nan 0.000 0.542 307 A N 0.762 123.660 122.820 0.130 0.000 1.902 307 A HA 0.057 4.378 4.320 0.002 0.000 0.217 307 A C 2.388 180.043 177.584 0.119 0.000 1.181 307 A CA 1.222 53.313 52.037 0.090 0.000 0.623 307 A CB -0.331 18.691 19.000 0.037 0.000 0.818 307 A HN 0.376 nan 8.150 nan 0.000 0.443 308 I N -0.831 119.826 120.570 0.145 0.000 2.252 308 I HA -0.212 3.960 4.170 0.002 0.000 0.245 308 I C 2.435 178.720 176.117 0.280 0.000 1.102 308 I CA 1.145 62.573 61.300 0.213 0.000 1.385 308 I CB -0.273 37.875 38.000 0.247 0.000 1.064 308 I HN 0.407 nan 8.210 nan 0.000 0.414 309 L N 0.655 122.096 121.223 0.365 0.000 2.017 309 L HA -0.253 4.088 4.340 0.002 0.000 0.208 309 L C 2.624 179.630 176.870 0.226 0.000 1.073 309 L CA 1.811 56.858 54.840 0.346 0.000 0.745 309 L CB -0.948 41.412 42.059 0.502 0.000 0.894 309 L HN 0.403 nan 8.230 nan 0.000 0.432 310 C N -1.268 118.151 119.300 0.198 0.000 2.413 310 C HA -0.197 4.265 4.460 0.002 0.000 0.276 310 C C 3.212 178.274 174.990 0.120 0.000 1.236 310 C CA 1.534 60.646 59.018 0.157 0.000 1.735 310 C CB -1.139 26.686 27.740 0.143 0.000 2.031 310 C HN 0.779 nan 8.230 nan 0.000 0.474 311 S N -0.147 115.620 115.700 0.113 0.000 2.359 311 S HA -0.229 4.242 4.470 0.002 0.000 0.223 311 S C 2.166 176.829 174.600 0.105 0.000 1.039 311 S CA 2.157 60.413 58.200 0.094 0.000 1.042 311 S CB -0.533 62.737 63.200 0.115 0.000 0.915 311 S HN 0.687 nan 8.310 nan 0.000 0.439 312 R N 1.083 121.645 120.500 0.104 0.000 2.066 312 R HA 0.224 4.565 4.340 0.002 0.000 0.232 312 R C 1.274 177.581 176.300 0.011 0.000 1.131 312 R CA 0.974 57.073 56.100 -0.001 0.000 0.955 312 R CB -0.966 29.236 30.300 -0.163 0.000 0.851 312 R HN 0.592 nan 8.270 nan 0.000 0.432 316 L N 1.631 122.870 121.223 0.027 0.000 2.079 316 L HA -0.087 4.255 4.340 0.002 0.000 0.210 316 L C 2.617 179.488 176.870 0.001 0.000 1.081 316 L CA 1.661 56.503 54.840 0.002 0.000 0.752 316 L CB -0.404 41.650 42.059 -0.008 0.000 0.896 316 L HN 0.302 nan 8.230 nan 0.000 0.433 317 A N -0.555 122.290 122.820 0.041 0.000 2.015 317 A HA 0.063 4.385 4.320 0.002 0.000 0.219 317 A C 1.793 179.260 177.584 -0.196 0.000 1.163 317 A CA 1.477 53.525 52.037 0.018 0.000 0.646 317 A CB -0.448 18.681 19.000 0.215 0.000 0.806 317 A HN 0.570 nan 8.150 nan 0.000 0.448 318 G N -3.167 105.499 108.800 -0.223 0.000 2.151 318 G HA2 -0.065 3.897 3.960 0.002 0.000 0.140 318 G HA3 -0.065 3.897 3.960 0.002 0.000 0.140 318 G C -0.188 174.440 174.900 -0.453 0.000 1.020 318 G CA -0.228 44.668 45.100 -0.339 0.000 0.688 318 G HN 0.277 nan 8.290 nan 0.000 0.500 319 F N 1.423 121.355 119.950 -0.029 0.000 2.458 319 F HA 0.598 5.127 4.527 0.002 0.000 0.330 319 F C 0.835 176.593 175.800 -0.069 0.000 1.082 319 F CA -1.032 56.914 58.000 -0.091 0.000 0.995 319 F CB 1.024 39.887 39.000 -0.229 0.000 1.170 319 F HN 0.010 nan 8.300 nan 0.000 0.478 320 E N 1.537 121.816 120.200 0.132 0.000 2.360 320 E HA 0.409 4.761 4.350 0.002 0.000 0.269 320 E C -0.445 176.295 176.600 0.235 0.000 1.022 320 E CA -0.361 56.142 56.400 0.172 0.000 0.887 320 E CB 1.198 31.001 29.700 0.171 0.000 0.990 320 E HN 0.471 nan 8.360 nan 0.000 0.426 324 K N -0.560 119.780 120.400 -0.100 0.000 2.117 324 K HA 0.245 4.566 4.320 0.002 0.000 0.240 324 K C 0.882 177.481 176.600 -0.003 0.000 1.031 324 K CA -0.312 55.958 56.287 -0.029 0.000 0.909 324 K CB 0.095 32.559 32.500 -0.059 0.000 1.097 324 K HN 0.660 nan 8.250 nan 0.000 0.492 325 Y N 0.233 120.530 120.300 -0.005 0.000 2.352 325 Y HA -0.111 4.440 4.550 0.002 0.000 0.292 325 Y C 1.040 176.952 175.900 0.020 0.000 1.136 325 Y CA 1.396 59.510 58.100 0.022 0.000 1.227 325 Y CB -0.302 38.183 38.460 0.042 0.000 0.991 325 Y HN 0.622 nan 8.280 nan 0.000 0.545 326 D N -0.518 119.401 120.400 -0.801 0.000 2.349 326 D HA 0.055 4.697 4.640 0.002 0.000 0.214 326 D C -0.244 175.882 176.300 -0.290 0.000 1.063 326 D CA -0.189 53.433 54.000 -0.629 0.000 0.847 326 D CB -0.410 39.861 40.800 -0.882 0.000 0.933 326 D HN 0.534 nan 8.370 nan 0.000 0.513 327 E N 0.394 120.468 120.200 -0.209 0.000 2.319 327 E HA 0.460 4.812 4.350 0.002 0.000 0.268 327 E C 0.273 176.814 176.600 -0.098 0.000 1.050 327 E CA -0.635 55.683 56.400 -0.136 0.000 0.878 327 E CB 0.843 30.470 29.700 -0.123 0.000 1.066 327 E HN 0.195 nan 8.360 nan 0.000 0.406 328 K N 2.813 123.164 120.400 -0.081 0.000 2.416 328 K HA 0.125 4.446 4.320 0.002 0.000 0.283 328 K C -0.090 176.474 176.600 -0.059 0.000 1.037 328 K CA 0.145 56.395 56.287 -0.063 0.000 0.995 328 K CB 0.033 32.499 32.500 -0.056 0.000 0.938 328 K HN 0.411 nan 8.250 nan 0.000 0.475 329 R N 1.589 122.060 120.500 -0.050 0.000 2.393 329 R HA 0.323 4.665 4.340 0.002 0.000 0.310 329 R C 0.396 176.678 176.300 -0.030 0.000 0.968 329 R CA -0.547 55.527 56.100 -0.043 0.000 0.867 329 R CB 1.785 32.061 30.300 -0.040 0.000 1.124 329 R HN 0.668 nan 8.270 nan 0.000 0.450 330 S N 1.473 117.158 115.700 -0.025 0.000 2.572 330 S HA 0.042 4.514 4.470 0.002 0.000 0.228 330 S C -0.618 173.989 174.600 0.012 0.000 0.963 330 S CA -0.130 58.063 58.200 -0.011 0.000 0.939 330 S CB -0.104 63.085 63.200 -0.019 0.000 0.804 330 S HN 0.742 nan 8.310 nan 0.000 0.480 331 D N -0.343 120.064 120.400 0.011 0.000 2.692 331 D HA 0.088 4.730 4.640 0.002 0.000 0.290 331 D C 0.507 176.812 176.300 0.009 0.000 1.281 331 D CA -0.679 53.346 54.000 0.042 0.000 0.804 331 D CB -0.043 40.788 40.800 0.052 0.000 1.331 331 D HN 0.154 nan 8.370 nan 0.000 0.432 332 I N -1.834 118.745 120.570 0.014 0.000 3.684 332 I HA 0.313 4.485 4.170 0.002 0.000 0.304 332 I C 0.142 176.201 176.117 -0.097 0.000 1.278 332 I CA -0.238 61.053 61.300 -0.015 0.000 1.272 332 I CB -0.208 37.826 38.000 0.057 0.000 1.029 332 I HN 0.149 nan 8.210 nan 0.000 0.458 333 I N 2.485 122.947 120.570 -0.180 0.000 2.529 333 I HA 0.146 4.317 4.170 0.002 0.000 0.284 333 I C 0.007 176.078 176.117 -0.077 0.000 1.082 333 I CA 0.145 61.339 61.300 -0.177 0.000 1.406 333 I CB 0.845 38.707 38.000 -0.231 0.000 1.405 333 I HN 0.219 nan 8.210 nan 0.000 0.548 334 Q N 5.985 125.762 119.800 -0.039 0.000 2.347 334 Q HA 0.291 4.632 4.340 0.002 0.000 0.265 334 Q C -0.852 175.104 176.000 -0.074 0.000 1.024 334 Q CA -0.635 55.141 55.803 -0.046 0.000 0.731 334 Q CB 1.436 30.172 28.738 -0.003 0.000 1.245 334 Q HN 0.703 nan 8.270 nan 0.000 0.472 335 S N 3.859 119.463 115.700 -0.160 0.000 2.585 335 S HA 0.812 5.284 4.470 0.002 0.000 0.277 335 S C -0.007 174.470 174.600 -0.205 0.000 1.241 335 S CA -0.637 57.388 58.200 -0.292 0.000 1.041 335 S CB 0.784 63.761 63.200 -0.372 0.000 0.987 335 S HN 0.602 nan 8.310 nan 0.000 0.512 336 I N 1.327 121.757 120.570 -0.235 0.000 2.534 336 I HA 0.418 4.589 4.170 0.002 0.000 0.288 336 I C -0.410 175.496 176.117 -0.350 0.000 1.077 336 I CA -0.667 60.447 61.300 -0.310 0.000 1.051 336 I CB 2.277 39.841 38.000 -0.727 0.000 1.234 336 I HN 0.652 nan 8.210 nan 0.000 0.425 337 K N 5.016 125.276 120.400 -0.235 0.000 2.281 337 K HA 0.403 4.724 4.320 0.002 0.000 0.272 337 K C -0.329 176.100 176.600 -0.286 0.000 1.048 337 K CA -0.353 55.739 56.287 -0.325 0.000 0.898 337 K CB 0.735 32.871 32.500 -0.608 0.000 1.128 337 K HN 0.451 nan 8.250 nan 0.000 0.460 338 F N 2.060 121.986 119.950 -0.039 0.000 2.387 338 F HA 0.036 4.564 4.527 0.002 0.000 0.294 338 F C 1.744 177.619 175.800 0.123 0.000 1.093 338 F CA 1.111 59.133 58.000 0.037 0.000 1.420 338 F CB -0.431 38.519 39.000 -0.083 0.000 1.086 338 F HN 0.861 nan 8.300 nan 0.000 0.531 339 N N 0.372 119.243 118.700 0.285 0.000 2.747 339 N HA -0.207 4.534 4.740 0.002 0.000 0.249 339 N C -0.283 175.382 175.510 0.258 0.000 1.107 339 N CA 0.995 54.188 53.050 0.239 0.000 0.707 339 N CB -2.401 36.158 38.487 0.120 0.000 1.054 339 N HN 0.381 nan 8.380 nan 0.000 0.555 340 D N -1.967 118.582 120.400 0.248 0.000 2.871 340 D HA 0.315 4.956 4.640 0.002 0.000 0.209 340 D C 0.593 176.762 176.300 -0.218 0.000 1.292 340 D CA -0.367 53.651 54.000 0.030 0.000 0.869 340 D CB 1.233 42.079 40.800 0.078 0.000 1.663 340 D HN 0.302 nan 8.370 nan 0.000 0.557 341 K N 2.080 122.171 120.400 -0.515 0.000 2.103 341 K HA -0.075 4.246 4.320 0.002 0.000 0.204 341 K C 0.648 177.052 176.600 -0.327 0.000 1.052 341 K CA 1.047 56.940 56.287 -0.658 0.000 0.945 341 K CB 0.266 32.323 32.500 -0.739 0.000 0.722 341 K HN 0.308 nan 8.250 nan 0.000 0.443 342 D N 1.037 121.301 120.400 -0.226 0.000 2.092 342 D HA -0.152 4.489 4.640 0.002 0.000 0.193 342 D C 1.670 177.855 176.300 -0.192 0.000 0.994 342 D CA 1.357 55.262 54.000 -0.158 0.000 0.828 342 D CB -0.039 40.702 40.800 -0.099 0.000 0.963 342 D HN 0.196 nan 8.370 nan 0.000 0.450 343 K N -0.068 120.194 120.400 -0.231 0.000 2.152 343 K HA -0.121 4.200 4.320 0.002 0.000 0.206 343 K C 2.019 178.166 176.600 -0.755 0.000 1.048 343 K CA 0.392 56.440 56.287 -0.397 0.000 0.933 343 K CB -0.183 32.122 32.500 -0.325 0.000 0.721 343 K HN 0.062 nan 8.250 nan 0.000 0.447 344 L N 1.465 122.301 121.223 -0.645 0.000 2.017 344 L HA -0.123 4.218 4.340 0.002 0.000 0.208 344 L C 1.887 178.633 176.870 -0.206 0.000 1.073 344 L CA 1.605 56.139 54.840 -0.511 0.000 0.745 344 L CB -0.211 41.779 42.059 -0.116 0.000 0.894 344 L HN 0.114 nan 8.230 nan 0.000 0.432 345 I N -0.810 119.669 120.570 -0.151 0.000 2.353 345 I HA -0.157 4.015 4.170 0.002 0.000 0.248 345 I C 2.368 178.446 176.117 -0.065 0.000 1.119 345 I CA 0.636 61.895 61.300 -0.067 0.000 1.417 345 I CB -0.476 37.486 38.000 -0.063 0.000 1.078 345 I HN 0.277 nan 8.210 nan 0.000 0.421 346 E N 0.805 120.945 120.200 -0.100 0.000 2.077 346 E HA -0.250 4.101 4.350 0.002 0.000 0.193 346 E C 2.061 178.626 176.600 -0.058 0.000 0.989 346 E CA 1.414 57.769 56.400 -0.075 0.000 0.800 346 E CB -0.463 29.192 29.700 -0.075 0.000 0.746 346 E HN 0.433 nan 8.360 nan 0.000 0.452 347 F N 1.236 121.045 119.950 -0.235 0.000 2.095 347 F HA -0.254 4.275 4.527 0.002 0.000 0.298 347 F C 2.445 178.200 175.800 -0.075 0.000 1.104 347 F CA 1.354 59.250 58.000 -0.174 0.000 1.232 347 F CB -0.318 38.516 39.000 -0.277 0.000 0.987 347 F HN 0.006 nan 8.300 nan 0.000 0.475 348 C N 0.154 119.476 119.300 0.036 0.000 2.446 348 C HA -0.157 4.304 4.460 0.002 0.000 0.277 348 C C 2.798 177.736 174.990 -0.087 0.000 1.275 348 C CA 1.340 60.355 59.018 -0.005 0.000 1.727 348 C CB -1.175 26.614 27.740 0.082 0.000 2.010 348 C HN 0.395 nan 8.230 nan 0.000 0.486 349 K N 0.273 120.629 120.400 -0.073 0.000 2.147 349 K HA -0.042 4.279 4.320 0.002 0.000 0.205 349 K C 2.120 178.657 176.600 -0.105 0.000 1.049 349 K CA 1.174 57.416 56.287 -0.075 0.000 0.936 349 K CB -1.230 31.238 32.500 -0.054 0.000 0.722 349 K HN 0.782 nan 8.250 nan 0.000 0.446 350 G N 0.863 109.569 108.800 -0.156 0.000 2.408 350 G HA2 -0.155 3.806 3.960 0.002 0.000 0.217 350 G HA3 -0.155 3.806 3.960 0.002 0.000 0.217 350 G C 1.432 176.197 174.900 -0.224 0.000 1.150 350 G CA 0.658 45.649 45.100 -0.182 0.000 0.776 350 G HN 0.314 nan 8.290 nan 0.000 0.542 351 I N 0.701 121.086 120.570 -0.309 0.000 2.252 351 I HA -0.136 4.035 4.170 0.002 0.000 0.245 351 I C 2.704 178.735 176.117 -0.142 0.000 1.102 351 I CA 1.275 62.418 61.300 -0.261 0.000 1.385 351 I CB -0.945 36.896 38.000 -0.265 0.000 1.064 351 I HN 0.234 nan 8.210 nan 0.000 0.414 352 Q N 0.721 120.451 119.800 -0.117 0.000 2.050 352 Q HA -0.204 4.137 4.340 0.002 0.000 0.202 352 Q C 2.294 178.244 176.000 -0.084 0.000 0.980 352 Q CA 2.532 58.278 55.803 -0.095 0.000 0.840 352 Q CB -0.578 28.101 28.738 -0.098 0.000 0.898 352 Q HN 0.340 nan 8.270 nan 0.000 0.424 353 T N -1.517 112.997 114.554 -0.067 0.000 2.962 353 T HA -0.005 4.346 4.350 0.002 0.000 0.270 353 T C 1.038 175.756 174.700 0.030 0.000 1.088 353 T CA 1.113 63.203 62.100 -0.016 0.000 1.127 353 T CB -0.412 68.458 68.868 0.005 0.000 0.883 353 T HN 0.450 nan 8.240 nan 0.000 0.493 354 G N 0.604 109.394 108.800 -0.016 0.000 3.518 354 G HA2 0.404 4.366 3.960 0.002 0.000 0.273 354 G HA3 0.404 4.366 3.960 0.002 0.000 0.273 354 G C -0.059 174.876 174.900 0.059 0.000 1.199 354 G CA -0.330 44.763 45.100 -0.011 0.000 0.899 354 G HN 0.420 nan 8.290 nan 0.000 0.533 355 S N 0.364 116.097 115.700 0.055 0.000 2.621 355 S HA 0.498 4.969 4.470 0.002 0.000 0.302 355 S C -1.395 173.187 174.600 -0.029 0.000 1.093 355 S CA -1.029 57.221 58.200 0.084 0.000 1.017 355 S CB 2.709 65.904 63.200 -0.008 0.000 1.077 355 S HN 0.054 nan 8.310 nan 0.000 0.517 356 P HA 0.104 nan 4.420 nan 0.000 0.218 356 P C -0.158 176.992 177.300 -0.250 0.000 1.152 356 P CA 0.899 63.864 63.100 -0.225 0.000 0.826 356 P CB 0.081 31.553 31.700 -0.379 0.000 0.790 357 I N 0.706 121.079 120.570 -0.328 0.000 2.493 357 I HA 0.207 4.379 4.170 0.002 0.000 0.298 357 I C 0.261 176.219 176.117 -0.265 0.000 0.998 357 I CA -0.813 60.314 61.300 -0.288 0.000 1.137 357 I CB 0.547 38.325 38.000 -0.369 0.000 1.310 357 I HN -0.044 nan 8.210 nan 0.000 0.445 358 D N 3.279 123.486 120.400 -0.323 0.000 2.689 358 D HA -0.151 4.491 4.640 0.002 0.000 0.237 358 D C 1.189 177.113 176.300 -0.627 0.000 1.148 358 D CA 0.864 54.465 54.000 -0.665 0.000 0.656 358 D CB -0.681 39.840 40.800 -0.466 0.000 1.050 358 D HN 0.586 nan 8.370 nan 0.000 0.426 359 S N -0.804 114.637 115.700 -0.431 0.000 2.357 359 S HA -0.142 4.329 4.470 0.002 0.000 0.221 359 S C 1.756 176.237 174.600 -0.198 0.000 1.031 359 S CA 1.188 59.268 58.200 -0.199 0.000 0.982 359 S CB -0.354 62.835 63.200 -0.018 0.000 0.853 359 S HN 0.597 nan 8.310 nan 0.000 0.458 360 F N 2.426 122.360 119.950 -0.027 0.000 2.250 360 F HA 0.076 4.605 4.527 0.002 0.000 0.301 360 F C 0.719 176.499 175.800 -0.033 0.000 1.077 360 F CA -0.213 57.770 58.000 -0.028 0.000 1.348 360 F CB -1.351 37.631 39.000 -0.029 0.000 1.040 360 F HN -0.153 nan 8.300 nan 0.000 0.509 361 V N 1.524 121.122 119.914 -0.527 0.000 2.655 361 V HA 0.087 4.208 4.120 0.002 0.000 0.300 361 V C 0.552 176.558 176.094 -0.147 0.000 1.044 361 V CA -0.235 61.899 62.300 -0.277 0.000 1.095 361 V CB 0.942 32.523 31.823 -0.404 0.000 0.952 361 V HN 0.399 nan 8.190 nan 0.000 0.485 362 S N 4.148 119.806 115.700 -0.069 0.000 2.462 362 S HA 0.303 4.774 4.470 0.002 0.000 0.294 362 S C -0.161 174.406 174.600 -0.056 0.000 1.144 362 S CA -0.696 57.474 58.200 -0.050 0.000 1.088 362 S CB 0.446 63.635 63.200 -0.019 0.000 1.009 362 S HN 0.835 nan 8.310 nan 0.000 0.484 363 C N 4.024 123.294 119.300 -0.051 0.000 2.632 363 C HA 0.681 5.142 4.460 0.002 0.000 0.415 363 C C 0.839 175.824 174.990 -0.009 0.000 1.332 363 C CA -0.154 58.844 59.018 -0.034 0.000 1.874 363 C CB -0.952 26.776 27.740 -0.020 0.000 2.596 363 C HN 0.959 nan 8.230 nan 0.000 0.590 364 E N 3.433 123.639 120.200 0.009 0.000 2.308 364 E HA 0.599 4.950 4.350 0.002 0.000 0.275 364 E C -2.904 173.744 176.600 0.081 0.000 0.890 364 E CA -1.671 54.748 56.400 0.032 0.000 0.754 364 E CB 0.742 30.457 29.700 0.025 0.000 1.207 364 E HN 0.561 nan 8.360 nan 0.000 0.426 365 P HA 0.083 nan 4.420 nan 0.000 0.258 365 P C -0.959 176.451 177.300 0.182 0.000 1.172 365 P CA 0.171 63.334 63.100 0.106 0.000 0.762 365 P CB 0.052 31.791 31.700 0.064 0.000 0.764 366 W N 4.848 126.131 121.300 -0.028 0.000 2.573 366 W HA 0.351 5.012 4.660 0.002 0.000 0.326 366 W C -0.174 176.330 176.519 -0.025 0.000 1.049 366 W CA -0.729 56.603 57.345 -0.022 0.000 1.220 366 W CB 0.839 30.286 29.460 -0.022 0.000 1.373 366 W HN 0.271 nan 8.180 nan 0.000 0.507 370 G N 0.292 109.037 108.800 -0.091 0.000 2.299 370 G HA2 -0.238 3.723 3.960 0.002 0.000 0.237 370 G HA3 -0.238 3.723 3.960 0.002 0.000 0.237 370 G C -0.265 174.406 174.900 -0.381 0.000 1.027 370 G CA -0.100 44.860 45.100 -0.232 0.000 0.619 370 G HN 0.533 nan 8.290 nan 0.000 0.513 371 Y N 1.630 121.828 120.300 -0.169 0.000 2.313 371 Y HA 0.544 5.095 4.550 0.002 0.000 0.332 371 Y C 1.980 177.749 175.900 -0.218 0.000 1.071 371 Y CA 0.303 58.265 58.100 -0.230 0.000 1.169 371 Y CB 1.486 39.780 38.460 -0.276 0.000 1.192 371 Y HN 0.052 nan 8.280 nan 0.000 0.487 372 T N 0.693 115.182 114.554 -0.108 0.000 2.668 372 T HA -0.108 4.243 4.350 0.002 0.000 0.262 372 T C 0.102 174.749 174.700 -0.088 0.000 1.045 372 T CA 1.252 63.283 62.100 -0.115 0.000 1.152 372 T CB -0.181 68.598 68.868 -0.148 0.000 0.864 372 T HN 0.541 nan 8.240 nan 0.000 0.419 373 D N 1.002 121.347 120.400 -0.092 0.000 2.354 373 D HA 0.219 4.860 4.640 0.002 0.000 0.247 373 D C 0.108 176.346 176.300 -0.102 0.000 1.138 373 D CA -0.283 53.667 54.000 -0.085 0.000 0.958 373 D CB 0.350 41.101 40.800 -0.082 0.000 1.144 373 D HN 0.180 nan 8.370 nan 0.000 0.458 374 Q N 0.663 120.414 119.800 -0.082 0.000 2.307 374 Q HA 0.287 4.629 4.340 0.002 0.000 0.261 374 Q C -1.281 174.662 176.000 -0.096 0.000 1.051 374 Q CA -0.286 55.463 55.803 -0.090 0.000 0.911 374 Q CB 0.424 29.140 28.738 -0.037 0.000 1.227 374 Q HN 0.167 nan 8.270 nan 0.000 0.418 375 V N 6.457 126.270 119.914 -0.169 0.000 2.394 375 V HA 0.328 4.449 4.120 0.002 0.000 0.282 375 V C 0.390 176.467 176.094 -0.029 0.000 1.031 375 V CA -0.529 61.661 62.300 -0.183 0.000 0.881 375 V CB 1.319 32.868 31.823 -0.456 0.000 0.982 375 V HN 0.800 nan 8.190 nan 0.000 0.451 379 A N 1.536 124.352 122.820 -0.007 0.000 3.218 379 A HA 0.617 4.938 4.320 0.002 0.000 0.321 379 A C 0.739 178.294 177.584 -0.047 0.000 1.012 379 A CA 0.265 52.304 52.037 0.004 0.000 0.948 379 A CB -0.354 18.661 19.000 0.026 0.000 1.050 379 A HN 1.887 nan 8.150 nan 0.000 0.492 380 G N 0.876 109.639 108.800 -0.061 0.000 3.209 380 G HA2 0.518 4.480 3.960 0.002 0.000 0.274 380 G HA3 0.518 4.480 3.960 0.002 0.000 0.274 380 G C 0.184 175.011 174.900 -0.121 0.000 0.850 380 G CA 0.680 45.709 45.100 -0.118 0.000 1.907 380 G HN 0.996 nan 8.290 nan 0.000 0.591 381 A N 0.801 123.558 122.820 -0.106 0.000 2.386 381 A HA 0.812 5.133 4.320 0.002 0.000 0.308 381 A C 0.432 177.942 177.584 -0.123 0.000 1.128 381 A CA -0.783 51.209 52.037 -0.076 0.000 0.789 381 A CB 1.007 20.044 19.000 0.062 0.000 1.325 381 A HN 0.274 nan 8.150 nan 0.000 0.437 382 F N 0.455 120.415 119.950 0.017 0.000 2.113 382 F HA 0.094 4.622 4.527 0.002 0.000 0.297 382 F C 0.929 176.743 175.800 0.022 0.000 1.103 382 F CA 1.284 59.292 58.000 0.014 0.000 1.248 382 F CB -0.138 38.870 39.000 0.014 0.000 0.999 382 F HN 0.290 nan 8.300 nan 0.000 0.475 383 I N 0.847 121.561 120.570 0.239 0.000 2.331 383 I HA 0.085 4.256 4.170 0.002 0.000 0.292 383 I C 0.294 176.477 176.117 0.110 0.000 0.998 383 I CA -0.542 60.848 61.300 0.150 0.000 1.267 383 I CB 1.025 39.111 38.000 0.145 0.000 1.386 383 I HN 0.054 nan 8.210 nan 0.000 0.476 384 Q N 4.731 124.579 119.800 0.080 0.000 2.274 384 Q HA 0.082 4.423 4.340 0.002 0.000 0.280 384 Q C 1.079 177.132 176.000 0.088 0.000 1.047 384 Q CA 0.975 56.814 55.803 0.060 0.000 0.907 384 Q CB 0.574 29.338 28.738 0.043 0.000 1.171 384 Q HN 1.004 nan 8.270 nan 0.000 0.381 385 G N 3.049 111.901 108.800 0.086 0.000 2.168 385 G HA2 -0.276 3.686 3.960 0.002 0.000 0.257 385 G HA3 -0.276 3.686 3.960 0.002 0.000 0.257 385 G C -0.056 174.934 174.900 0.150 0.000 0.997 385 G CA 0.425 45.602 45.100 0.128 0.000 0.708 385 G HN 0.588 nan 8.290 nan 0.000 0.520 386 S N 0.232 116.016 115.700 0.140 0.000 2.533 386 S HA 0.434 4.906 4.470 0.002 0.000 0.282 386 S C 1.436 176.145 174.600 0.182 0.000 1.304 386 S CA 0.319 58.614 58.200 0.158 0.000 1.063 386 S CB 1.365 64.660 63.200 0.159 0.000 0.881 386 S HN 1.034 nan 8.310 nan 0.000 0.493 387 S N 1.862 117.696 115.700 0.223 0.000 2.540 387 S HA 0.098 4.570 4.470 0.002 0.000 0.218 387 S C 1.255 176.024 174.600 0.282 0.000 0.977 387 S CA -0.291 58.079 58.200 0.283 0.000 0.918 387 S CB -0.231 63.234 63.200 0.442 0.000 0.806 387 S HN 0.597 nan 8.310 nan 0.000 0.496 388 I N 2.354 123.066 120.570 0.237 0.000 2.617 388 I HA 0.171 4.342 4.170 0.002 0.000 0.256 388 I C 0.439 176.668 176.117 0.187 0.000 1.167 388 I CA 0.209 61.635 61.300 0.211 0.000 1.469 388 I CB -0.268 37.842 38.000 0.184 0.000 1.098 388 I HN 0.239 nan 8.210 nan 0.000 0.436 389 E N 0.712 121.027 120.200 0.191 0.000 2.319 389 E HA 0.193 4.544 4.350 0.002 0.000 0.268 389 E C -0.471 176.234 176.600 0.174 0.000 1.050 389 E CA -1.129 55.394 56.400 0.205 0.000 0.878 389 E CB 1.056 30.887 29.700 0.219 0.000 1.066 389 E HN 0.047 nan 8.360 nan 0.000 0.406 390 L N 2.806 124.132 121.223 0.172 0.000 2.640 390 L HA -0.066 4.275 4.340 0.002 0.000 0.280 390 L C -0.526 176.384 176.870 0.066 0.000 1.229 390 L CA 1.032 55.904 54.840 0.054 0.000 0.919 390 L CB -0.424 41.542 42.059 -0.156 0.000 1.168 390 L HN 0.634 nan 8.230 nan 0.000 0.496 391 S N 3.202 118.939 115.700 0.062 0.000 2.567 391 S HA 0.935 5.406 4.470 0.002 0.000 0.270 391 S C -1.024 173.637 174.600 0.102 0.000 1.152 391 S CA -0.452 57.795 58.200 0.079 0.000 0.835 391 S CB 1.401 64.672 63.200 0.119 0.000 1.115 391 S HN 1.283 nan 8.310 nan 0.000 0.459 392 A N 1.406 124.298 122.820 0.120 0.000 2.429 392 A HA 0.786 5.108 4.320 0.002 0.000 0.289 392 A C -1.630 176.084 177.584 0.216 0.000 1.043 392 A CA -0.633 51.519 52.037 0.191 0.000 0.722 392 A CB 0.985 20.104 19.000 0.198 0.000 1.243 392 A HN 1.033 nan 8.150 nan 0.000 0.415 393 D N 0.439 121.014 120.400 0.292 0.000 2.523 393 D HA 0.850 5.491 4.640 0.002 0.000 0.236 393 D C -0.523 176.033 176.300 0.427 0.000 1.094 393 D CA -0.307 53.871 54.000 0.297 0.000 0.942 393 D CB 1.884 42.846 40.800 0.271 0.000 1.447 393 D HN 1.283 nan 8.370 nan 0.000 0.479 394 A N 0.409 123.414 122.820 0.309 0.000 2.547 394 A HA 0.591 4.912 4.320 0.002 0.000 0.298 394 A C -3.058 174.587 177.584 0.101 0.000 1.062 394 A CA -1.218 51.035 52.037 0.360 0.000 0.748 394 A CB 1.631 20.865 19.000 0.390 0.000 1.288 394 A HN 0.498 nan 8.150 nan 0.000 0.396 395 P HA 0.281 nan 4.420 nan 0.000 0.281 395 P C -0.215 177.108 177.300 0.037 0.000 1.252 395 P CA -0.102 62.928 63.100 -0.116 0.000 0.778 395 P CB 0.622 32.174 31.700 -0.247 0.000 0.895 396 I N 5.086 125.682 120.570 0.043 0.000 2.455 396 I HA 0.077 4.249 4.170 0.002 0.000 0.303 396 I C 1.311 177.491 176.117 0.104 0.000 1.180 396 I CA 0.607 61.986 61.300 0.131 0.000 1.469 396 I CB -1.684 36.380 38.000 0.107 0.000 1.480 396 I HN 0.510 nan 8.210 nan 0.000 0.669 397 R N 4.508 125.044 120.500 0.060 0.000 2.634 397 R HA 0.420 4.761 4.340 0.002 0.000 0.263 397 R C -0.953 175.078 176.300 -0.448 0.000 1.060 397 R CA -0.934 55.098 56.100 -0.113 0.000 0.898 397 R CB 1.548 31.803 30.300 -0.075 0.000 1.253 397 R HN 0.412 nan 8.270 nan 0.000 0.461 398 E N 3.462 123.288 120.200 -0.623 0.000 2.338 398 E HA 0.327 4.679 4.350 0.002 0.000 0.272 398 E C -1.777 174.607 176.600 -0.359 0.000 1.029 398 E CA -1.729 54.204 56.400 -0.779 0.000 0.872 398 E CB 0.579 29.950 29.700 -0.548 0.000 1.015 398 E HN 0.438 nan 8.360 nan 0.000 0.417 399 P HA 0.009 nan 4.420 nan 0.000 0.275 399 P C -1.169 175.944 177.300 -0.312 0.000 1.227 399 P CA -0.228 62.669 63.100 -0.340 0.000 0.781 399 P CB 0.241 31.765 31.700 -0.293 0.000 0.906 400 Y N 2.222 122.528 120.300 0.010 0.000 2.517 400 Y HA 0.187 4.738 4.550 0.002 0.000 0.341 400 Y C 0.963 176.924 175.900 0.101 0.000 1.247 400 Y CA 0.148 58.291 58.100 0.073 0.000 1.774 400 Y CB -0.819 37.691 38.460 0.082 0.000 1.641 400 Y HN 0.137 nan 8.280 nan 0.000 0.457 401 I N 2.658 123.319 120.570 0.152 0.000 2.331 401 I HA 0.480 4.652 4.170 0.002 0.000 0.292 401 I C 0.318 176.485 176.117 0.084 0.000 0.998 401 I CA -0.721 60.598 61.300 0.032 0.000 1.267 401 I CB 1.069 39.039 38.000 -0.051 0.000 1.386 401 I HN 0.473 nan 8.210 nan 0.000 0.476 402 A N 6.484 129.319 122.820 0.025 0.000 2.303 402 A HA 0.674 4.995 4.320 0.002 0.000 0.317 402 A C -1.329 176.194 177.584 -0.101 0.000 1.149 402 A CA -0.244 51.889 52.037 0.161 0.000 0.822 402 A CB 0.423 19.611 19.000 0.313 0.000 1.131 402 A HN 0.605 nan 8.150 nan 0.000 0.493 403 Y N 1.429 121.858 120.300 0.215 0.000 2.526 403 Y HA 0.436 4.988 4.550 0.002 0.000 0.328 403 Y C -0.185 175.790 175.900 0.125 0.000 0.995 403 Y CA -0.308 57.870 58.100 0.131 0.000 1.304 403 Y CB 1.407 39.924 38.460 0.095 0.000 1.096 403 Y HN 0.687 nan 8.280 nan 0.000 0.499 404 L N 5.531 126.876 121.223 0.203 0.000 2.334 404 L HA 0.601 4.942 4.340 0.002 0.000 0.277 404 L C -0.824 176.097 176.870 0.085 0.000 1.075 404 L CA -0.255 54.694 54.840 0.182 0.000 0.804 404 L CB 0.841 43.042 42.059 0.237 0.000 1.174 404 L HN 0.658 nan 8.230 nan 0.000 0.438 405 Q N 4.092 123.933 119.800 0.068 0.000 2.633 405 Q HA 0.648 4.989 4.340 0.002 0.000 0.289 405 Q C -0.513 175.527 176.000 0.068 0.000 0.940 405 Q CA -0.189 55.628 55.803 0.023 0.000 0.785 405 Q CB 1.449 30.130 28.738 -0.095 0.000 1.467 405 Q HN 1.042 nan 8.270 nan 0.000 0.401 406 G N -0.824 108.024 108.800 0.082 0.000 2.710 406 G HA2 0.392 4.353 3.960 0.002 0.000 0.668 406 G HA3 0.392 4.353 3.960 0.002 0.000 0.668 406 G C -0.006 174.946 174.900 0.087 0.000 1.320 406 G CA 0.039 45.207 45.100 0.113 0.000 0.860 406 G HN 2.159 nan 8.290 nan 0.000 0.538 407 G N -1.893 106.980 108.800 0.121 0.000 2.308 407 G HA2 0.394 4.355 3.960 0.002 0.000 0.182 407 G HA3 0.394 4.355 3.960 0.002 0.000 0.182 407 G C 0.674 175.679 174.900 0.175 0.000 1.488 407 G CA 0.309 45.486 45.100 0.129 0.000 1.144 407 G HN 1.404 nan 8.290 nan 0.000 0.608 408 L N 0.339 121.701 121.223 0.231 0.000 2.079 408 L HA 0.040 4.382 4.340 0.002 0.000 0.210 408 L C 1.912 178.886 176.870 0.174 0.000 1.081 408 L CA 2.087 57.039 54.840 0.186 0.000 0.752 408 L CB -0.338 41.826 42.059 0.176 0.000 0.896 408 L HN 0.785 nan 8.230 nan 0.000 0.433 409 T N -5.630 109.041 114.554 0.195 0.000 2.900 409 T HA 0.238 4.590 4.350 0.002 0.000 0.295 409 T C 0.243 175.061 174.700 0.197 0.000 1.044 409 T CA -0.725 61.489 62.100 0.191 0.000 0.995 409 T CB 1.726 70.694 68.868 0.167 0.000 1.072 409 T HN 0.019 nan 8.240 nan 0.000 0.473 410 F N 1.852 121.845 119.950 0.071 0.000 2.171 410 F HA -0.041 4.487 4.527 0.002 0.000 0.300 410 F C 1.699 177.543 175.800 0.074 0.000 1.090 410 F CA 1.643 59.684 58.000 0.068 0.000 1.293 410 F CB -0.322 38.732 39.000 0.089 0.000 1.013 410 F HN 0.653 nan 8.300 nan 0.000 0.486 411 D N -0.940 119.465 120.400 0.009 0.000 2.117 411 D HA -0.248 4.393 4.640 0.002 0.000 0.197 411 D C 2.224 178.447 176.300 -0.128 0.000 0.987 411 D CA 1.664 55.603 54.000 -0.103 0.000 0.829 411 D CB -0.707 40.106 40.800 0.022 0.000 0.961 411 D HN 0.537 nan 8.370 nan 0.000 0.460 412 H N 0.590 119.590 119.070 -0.116 0.000 2.326 412 H HA -0.018 4.539 4.556 0.002 0.000 0.301 412 H C 1.951 177.191 175.328 -0.147 0.000 1.081 412 H CA 1.388 57.370 56.048 -0.110 0.000 1.334 412 H CB 0.272 30.016 29.762 -0.030 0.000 1.385 412 H HN 0.043 nan 8.280 nan 0.000 0.504 413 A N 1.688 124.305 122.820 -0.338 0.000 1.883 413 A HA -0.239 4.082 4.320 0.002 0.000 0.217 413 A C 2.445 179.806 177.584 -0.371 0.000 1.186 413 A CA 2.010 53.830 52.037 -0.362 0.000 0.624 413 A CB -0.701 18.201 19.000 -0.165 0.000 0.822 413 A HN 0.549 nan 8.150 nan 0.000 0.444 414 K N -0.258 119.849 120.400 -0.488 0.000 2.032 414 K HA -0.153 4.168 4.320 0.002 0.000 0.209 414 K C 1.839 178.213 176.600 -0.377 0.000 1.048 414 K CA 1.930 57.926 56.287 -0.484 0.000 0.927 414 K CB -0.386 31.697 32.500 -0.696 0.000 0.712 414 K HN 0.491 nan 8.250 nan 0.000 0.441 415 I N 0.816 121.172 120.570 -0.357 0.000 2.226 415 I HA -0.191 3.980 4.170 0.002 0.000 0.245 415 I C 2.493 178.427 176.117 -0.305 0.000 1.100 415 I CA 1.412 62.514 61.300 -0.329 0.000 1.374 415 I CB -0.595 37.237 38.000 -0.281 0.000 1.057 415 I HN 0.455 nan 8.210 nan 0.000 0.413 416 G N 0.978 109.588 108.800 -0.317 0.000 2.422 416 G HA2 -0.183 3.779 3.960 0.002 0.000 0.218 416 G HA3 -0.183 3.779 3.960 0.002 0.000 0.218 416 G C 1.686 176.437 174.900 -0.248 0.000 1.146 416 G CA 0.551 45.479 45.100 -0.287 0.000 0.769 416 G HN 0.325 nan 8.290 nan 0.000 0.547 417 I N -0.088 120.364 120.570 -0.198 0.000 2.252 417 I HA -0.087 4.085 4.170 0.002 0.000 0.245 417 I C 2.470 178.554 176.117 -0.056 0.000 1.102 417 I CA 0.379 61.629 61.300 -0.083 0.000 1.385 417 I CB -0.134 37.864 38.000 -0.004 0.000 1.064 417 I HN 0.070 nan 8.210 nan 0.000 0.414 418 L N 0.336 121.486 121.223 -0.122 0.000 2.056 418 L HA -0.166 4.175 4.340 0.002 0.000 0.207 418 L C 2.341 179.165 176.870 -0.077 0.000 1.078 418 L CA 1.831 56.613 54.840 -0.097 0.000 0.749 418 L CB -0.651 41.292 42.059 -0.193 0.000 0.901 418 L HN 0.158 nan 8.230 nan 0.000 0.433 419 I N -0.931 119.559 120.570 -0.134 0.000 2.226 419 I HA -0.305 3.867 4.170 0.002 0.000 0.245 419 I C 2.550 178.614 176.117 -0.088 0.000 1.100 419 I CA 1.157 62.400 61.300 -0.095 0.000 1.374 419 I CB -0.459 37.466 38.000 -0.126 0.000 1.057 419 I HN 0.231 nan 8.210 nan 0.000 0.413 420 A N 0.701 123.416 122.820 -0.174 0.000 1.855 420 A HA -0.198 4.124 4.320 0.002 0.000 0.215 420 A C 2.225 179.794 177.584 -0.024 0.000 1.191 420 A CA 1.336 53.206 52.037 -0.279 0.000 0.613 420 A CB -0.866 17.654 19.000 -0.800 0.000 0.829 420 A HN 0.354 nan 8.150 nan 0.000 0.442 421 L N 0.275 121.564 121.223 0.110 0.000 2.079 421 L HA -0.110 4.231 4.340 0.002 0.000 0.210 421 L C 2.399 179.366 176.870 0.161 0.000 1.081 421 L CA 2.542 57.523 54.840 0.235 0.000 0.752 421 L CB -0.700 41.501 42.059 0.237 0.000 0.896 421 L HN 0.295 nan 8.230 nan 0.000 0.433 422 S N -0.732 115.024 115.700 0.093 0.000 2.402 422 S HA -0.170 4.302 4.470 0.002 0.000 0.229 422 S C 2.051 176.693 174.600 0.070 0.000 1.021 422 S CA 1.200 59.448 58.200 0.079 0.000 0.974 422 S CB -0.366 62.868 63.200 0.058 0.000 0.800 422 S HN 0.474 nan 8.310 nan 0.000 0.484 423 R N 1.234 121.765 120.500 0.052 0.000 2.189 423 R HA 0.042 4.384 4.340 0.002 0.000 0.218 423 R C 2.050 178.377 176.300 0.045 0.000 1.074 423 R CA 1.109 57.229 56.100 0.033 0.000 0.991 423 R CB -0.187 30.110 30.300 -0.004 0.000 0.883 423 R HN 0.646 nan 8.270 nan 0.000 0.457 424 I N -3.646 116.975 120.570 0.086 0.000 3.526 424 I HA 0.212 4.383 4.170 0.002 0.000 0.294 424 I C 0.225 176.431 176.117 0.148 0.000 1.229 424 I CA -0.146 61.212 61.300 0.098 0.000 1.408 424 I CB 0.856 38.912 38.000 0.093 0.000 1.127 424 I HN -0.139 nan 8.210 nan 0.000 0.439 425 V N 2.985 122.998 119.914 0.164 0.000 2.409 425 V HA 0.372 4.494 4.120 0.002 0.000 0.290 425 V C -0.064 176.093 176.094 0.105 0.000 1.017 425 V CA -0.672 61.720 62.300 0.153 0.000 0.841 425 V CB 1.458 33.403 31.823 0.203 0.000 1.003 425 V HN 0.330 nan 8.190 nan 0.000 0.426 426 K N 0.000 120.447 120.400 0.078 0.000 2.780 426 K HA 0.000 4.321 4.320 0.002 0.000 0.191 426 K CA 0.000 56.322 56.287 0.059 0.000 0.838 426 K CB 0.000 32.527 32.500 0.045 0.000 1.064 426 K HN 0.000 nan 8.250 nan 0.000 0.543