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_B 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 3.990 3.960 0.049 0.000 0.244 0 G C 0.000 174.945 174.900 0.075 0.000 0.946 0 G CA 0.000 45.135 45.100 0.058 0.000 0.502 3 E N 0.100 120.329 120.200 0.049 0.000 2.110 3 E HA -0.165 4.214 4.350 0.049 0.000 0.193 3 E C 1.765 178.404 176.600 0.064 0.000 0.988 3 E CA 1.815 58.246 56.400 0.051 0.000 0.804 3 E CB -0.343 29.383 29.700 0.043 0.000 0.745 3 E HN 0.757 nan 8.360 nan 0.000 0.458 4 S N -0.426 115.316 115.700 0.069 0.000 2.453 4 S HA -0.111 4.389 4.470 0.049 0.000 0.231 4 S C 2.210 176.891 174.600 0.136 0.000 1.005 4 S CA 1.503 59.762 58.200 0.098 0.000 0.949 4 S CB -0.283 62.972 63.200 0.093 0.000 0.774 4 S HN 0.501 nan 8.310 nan 0.000 0.510 5 T N 3.417 118.025 114.554 0.091 0.000 2.732 5 T HA -0.038 4.342 4.350 0.049 0.000 0.261 5 T C 1.838 176.604 174.700 0.111 0.000 1.040 5 T CA 1.575 63.719 62.100 0.073 0.000 1.145 5 T CB -0.310 68.567 68.868 0.016 0.000 0.866 5 T HN 0.777 nan 8.240 nan 0.000 0.427 6 K N 1.105 121.554 120.400 0.081 0.000 2.283 6 K HA -0.080 4.270 4.320 0.049 0.000 0.202 6 K C 2.229 178.890 176.600 0.102 0.000 1.048 6 K CA 1.080 57.413 56.287 0.077 0.000 0.948 6 K CB -0.108 32.425 32.500 0.055 0.000 0.742 6 K HN 0.168 nan 8.250 nan 0.000 0.458 7 Q N 0.680 120.548 119.800 0.113 0.000 2.123 7 Q HA -0.057 4.312 4.340 0.049 0.000 0.199 7 Q C 1.656 177.733 176.000 0.128 0.000 0.966 7 Q CA 1.189 57.049 55.803 0.095 0.000 0.845 7 Q CB -0.265 28.519 28.738 0.076 0.000 0.907 7 Q HN 0.397 nan 8.270 nan 0.000 0.439 8 F N 0.035 120.007 119.950 0.037 0.000 2.113 8 F HA -0.087 4.457 4.527 0.027 0.000 0.297 8 F C 1.562 177.424 175.800 0.104 0.000 1.103 8 F CA 1.190 59.224 58.000 0.056 0.000 1.248 8 F CB -0.172 38.870 39.000 0.070 0.000 0.999 8 F HN 0.080 nan 8.300 nan 0.000 0.475 9 L N -0.217 121.251 121.223 0.407 0.000 2.187 9 L HA -0.263 4.106 4.340 0.049 0.000 0.213 9 L C 2.354 179.371 176.870 0.244 0.000 1.100 9 L CA 1.233 56.276 54.840 0.338 0.000 0.765 9 L CB -0.845 41.301 42.059 0.145 0.000 0.904 9 L HN -0.095 nan 8.230 nan 0.000 0.437 10 K N -0.024 120.459 120.400 0.137 0.000 2.209 10 K HA -0.165 4.185 4.320 0.049 0.000 0.204 10 K C 2.546 179.154 176.600 0.014 0.000 1.048 10 K CA 1.364 57.691 56.287 0.065 0.000 0.940 10 K CB -0.933 31.586 32.500 0.032 0.000 0.729 10 K HN 0.631 nan 8.250 nan 0.000 0.451 11 K N -0.180 120.193 120.400 -0.045 0.000 2.280 11 K HA -0.101 4.248 4.320 0.049 0.000 0.202 11 K C 1.628 178.053 176.600 -0.291 0.000 1.047 11 K CA 1.710 57.862 56.287 -0.226 0.000 0.942 11 K CB -0.818 31.429 32.500 -0.421 0.000 0.739 11 K HN 0.665 nan 8.250 nan 0.000 0.457 12 Y N 0.704 121.016 120.300 0.020 0.000 2.583 12 Y HA 0.188 4.759 4.550 0.035 0.000 0.294 12 Y C 0.363 176.265 175.900 0.004 0.000 1.170 12 Y CA -0.591 57.519 58.100 0.017 0.000 1.265 12 Y CB -0.087 38.391 38.460 0.031 0.000 1.119 12 Y HN 0.368 nan 8.280 nan 0.000 0.522 13 N N 0.141 118.894 118.700 0.088 0.000 2.725 13 N HA -0.224 4.545 4.740 0.049 0.000 0.249 13 N C -0.726 174.827 175.510 0.071 0.000 1.103 13 N CA 0.773 53.859 53.050 0.059 0.000 0.707 13 N CB -1.817 36.696 38.487 0.043 0.000 1.043 13 N HN 0.434 nan 8.380 nan 0.000 0.553 14 I N 1.152 121.775 120.570 0.088 0.000 2.337 14 I HA 0.055 4.255 4.170 0.049 0.000 0.291 14 I C 0.788 176.937 176.117 0.054 0.000 1.046 14 I CA -0.600 60.741 61.300 0.067 0.000 1.324 14 I CB 0.423 38.460 38.000 0.062 0.000 1.409 14 I HN 0.182 nan 8.210 nan 0.000 0.494 15 N N 4.048 122.778 118.700 0.050 0.000 2.476 15 N HA 0.181 4.950 4.740 0.049 0.000 0.275 15 N C 0.207 175.746 175.510 0.049 0.000 1.190 15 N CA -0.655 52.423 53.050 0.046 0.000 0.977 15 N CB 0.727 39.241 38.487 0.044 0.000 1.200 15 N HN 0.306 nan 8.380 nan 0.000 0.515 16 D N -0.192 120.235 120.400 0.045 0.000 2.178 16 D HA -0.081 4.589 4.640 0.049 0.000 0.201 16 D C 1.478 177.811 176.300 0.054 0.000 0.980 16 D CA 1.035 55.064 54.000 0.048 0.000 0.842 16 D CB -0.025 40.798 40.800 0.040 0.000 0.948 16 D HN 0.430 nan 8.370 nan 0.000 0.472 17 R N 0.261 120.791 120.500 0.050 0.000 2.073 17 R HA -0.049 4.321 4.340 0.049 0.000 0.234 17 R C 2.391 178.732 176.300 0.068 0.000 1.134 17 R CA 0.450 56.581 56.100 0.051 0.000 0.952 17 R CB -0.981 29.346 30.300 0.046 0.000 0.850 17 R HN 0.101 nan 8.270 nan 0.000 0.433 18 V N 0.483 120.443 119.914 0.077 0.000 2.453 18 V HA -0.136 4.014 4.120 0.049 0.000 0.247 18 V C 2.033 178.199 176.094 0.119 0.000 1.048 18 V CA 1.199 63.558 62.300 0.098 0.000 1.049 18 V CB -0.415 31.462 31.823 0.090 0.000 0.672 18 V HN 0.160 nan 8.190 nan 0.000 0.457 19 L N 1.026 122.310 121.223 0.101 0.000 2.093 19 L HA -0.148 4.222 4.340 0.049 0.000 0.208 19 L C 2.523 179.503 176.870 0.183 0.000 1.085 19 L CA 2.155 57.073 54.840 0.130 0.000 0.755 19 L CB -0.672 41.435 42.059 0.081 0.000 0.904 19 L HN 0.498 nan 8.230 nan 0.000 0.435 20 K N -1.519 118.949 120.400 0.114 0.000 2.167 20 K HA -0.139 4.211 4.320 0.049 0.000 0.203 20 K C 2.035 178.674 176.600 0.064 0.000 1.052 20 K CA 1.258 57.593 56.287 0.080 0.000 0.956 20 K CB -0.655 31.873 32.500 0.047 0.000 0.735 20 K HN 0.206 nan 8.250 nan 0.000 0.451 21 L N 1.132 122.403 121.223 0.079 0.000 2.131 21 L HA -0.123 4.246 4.340 0.049 0.000 0.210 21 L C 2.356 179.271 176.870 0.074 0.000 1.092 21 L CA 1.464 56.341 54.840 0.061 0.000 0.759 21 L CB -0.646 41.460 42.059 0.077 0.000 0.903 21 L HN 0.351 nan 8.230 nan 0.000 0.435 22 Y N -0.056 120.252 120.300 0.014 0.000 2.200 22 Y HA -0.172 4.410 4.550 0.053 0.000 0.290 22 Y C 2.319 178.217 175.900 -0.002 0.000 1.137 22 Y CA 1.740 59.848 58.100 0.013 0.000 1.163 22 Y CB -0.132 38.340 38.460 0.021 0.000 0.988 22 Y HN 0.202 nan 8.280 nan 0.000 0.518 23 E N -0.172 119.912 120.200 -0.193 0.000 2.153 23 E HA -0.140 4.240 4.350 0.049 0.000 0.194 23 E C 2.089 178.541 176.600 -0.247 0.000 0.988 23 E CA 1.669 57.897 56.400 -0.285 0.000 0.811 23 E CB -0.370 29.297 29.700 -0.055 0.000 0.746 23 E HN 0.566 nan 8.360 nan 0.000 0.466 24 T N 1.221 115.676 114.554 -0.167 0.000 2.812 24 T HA 0.054 4.433 4.350 0.049 0.000 0.264 24 T C 1.145 175.724 174.700 -0.203 0.000 1.042 24 T CA 0.831 62.842 62.100 -0.149 0.000 1.140 24 T CB -0.084 68.726 68.868 -0.098 0.000 0.870 24 T HN 0.218 nan 8.240 nan 0.000 0.445 28 D N 1.103 121.378 120.400 -0.208 0.000 2.178 28 D HA -0.003 4.667 4.640 0.049 0.000 0.201 28 D C 1.611 177.853 176.300 -0.096 0.000 0.980 28 D CA 1.405 55.291 54.000 -0.189 0.000 0.842 28 D CB -0.017 40.560 40.800 -0.372 0.000 0.948 28 D HN 0.716 nan 8.370 nan 0.000 0.472 29 I N -2.715 117.758 120.570 -0.162 0.000 3.812 29 I HA 0.102 4.302 4.170 0.049 0.000 0.320 29 I C 2.150 178.152 176.117 -0.192 0.000 1.276 29 I CA 0.124 61.397 61.300 -0.045 0.000 1.164 29 I CB -0.587 37.382 38.000 -0.051 0.000 1.009 29 I HN -0.203 nan 8.210 nan 0.000 0.431 30 Q N 2.144 121.811 119.800 -0.222 0.000 2.096 30 Q HA -0.223 4.147 4.340 0.049 0.000 0.204 30 Q C 1.837 177.823 176.000 -0.023 0.000 0.982 30 Q CA 2.390 58.078 55.803 -0.191 0.000 0.850 30 Q CB -1.205 27.447 28.738 -0.144 0.000 0.901 30 Q HN 0.659 nan 8.270 nan 0.000 0.422 31 N N -0.189 118.520 118.700 0.016 0.000 2.120 31 N HA -0.143 4.626 4.740 0.049 0.000 0.188 31 N C 1.928 177.487 175.510 0.081 0.000 1.024 31 N CA 1.671 54.747 53.050 0.044 0.000 0.852 31 N CB -0.192 38.318 38.487 0.038 0.000 1.003 31 N HN 0.610 nan 8.380 nan 0.000 0.424 32 Q N -0.171 119.709 119.800 0.134 0.000 2.119 32 Q HA 0.060 4.430 4.340 0.049 0.000 0.201 32 Q C 1.504 177.629 176.000 0.208 0.000 0.972 32 Q CA 0.999 56.892 55.803 0.151 0.000 0.847 32 Q CB -0.261 28.589 28.738 0.186 0.000 0.903 32 Q HN 0.207 nan 8.270 nan 0.000 0.433 33 F N 0.342 120.267 119.950 -0.042 0.000 2.216 33 F HA -0.100 4.455 4.527 0.046 0.000 0.300 33 F C 2.445 178.202 175.800 -0.071 0.000 1.085 33 F CA 1.607 59.557 58.000 -0.083 0.000 1.326 33 F CB -0.879 38.042 39.000 -0.133 0.000 1.027 33 F HN 0.235 nan 8.300 nan 0.000 0.497 34 K N 0.596 121.076 120.400 0.133 0.000 2.097 34 K HA -0.064 4.285 4.320 0.049 0.000 0.205 34 K C 1.965 178.578 176.600 0.022 0.000 1.050 34 K CA 1.731 58.051 56.287 0.055 0.000 0.938 34 K CB -1.374 31.149 32.500 0.039 0.000 0.718 34 K HN 0.372 nan 8.250 nan 0.000 0.442 35 I N 0.149 120.730 120.570 0.020 0.000 2.315 35 I HA -0.195 4.005 4.170 0.049 0.000 0.248 35 I C 2.220 178.322 176.117 -0.026 0.000 1.117 35 I CA 0.788 62.084 61.300 -0.007 0.000 1.404 35 I CB -0.153 37.841 38.000 -0.011 0.000 1.071 35 I HN 0.147 nan 8.210 nan 0.000 0.419 36 L N 0.418 121.613 121.223 -0.047 0.000 2.056 36 L HA -0.222 4.148 4.340 0.049 0.000 0.207 36 L C 2.044 178.870 176.870 -0.073 0.000 1.078 36 L CA 1.785 56.574 54.840 -0.085 0.000 0.749 36 L CB -0.910 41.043 42.059 -0.177 0.000 0.901 36 L HN 0.174 nan 8.230 nan 0.000 0.433 37 D N -0.075 120.287 120.400 -0.063 0.000 2.104 37 D HA -0.208 4.461 4.640 0.049 0.000 0.194 37 D C 1.705 177.995 176.300 -0.016 0.000 0.994 37 D CA 1.637 55.610 54.000 -0.045 0.000 0.830 37 D CB -0.313 40.474 40.800 -0.022 0.000 0.959 37 D HN 0.568 nan 8.370 nan 0.000 0.452 38 D N -0.265 120.132 120.400 -0.005 0.000 2.317 38 D HA -0.058 4.612 4.640 0.049 0.000 0.211 38 D C 1.977 178.296 176.300 0.032 0.000 0.966 38 D CA 0.334 54.343 54.000 0.014 0.000 0.876 38 D CB -0.435 40.371 40.800 0.010 0.000 0.927 38 D HN 0.266 nan 8.370 nan 0.000 0.519 39 I N -0.118 120.460 120.570 0.014 0.000 2.333 39 I HA -0.097 4.103 4.170 0.049 0.000 0.246 39 I C 2.687 178.848 176.117 0.073 0.000 1.106 39 I CA 0.412 61.731 61.300 0.033 0.000 1.411 39 I CB -0.195 37.805 38.000 0.000 0.000 1.082 39 I HN -0.041 nan 8.210 nan 0.000 0.420 40 R N 1.319 121.830 120.500 0.017 0.000 2.081 40 R HA -0.247 4.122 4.340 0.049 0.000 0.235 40 R C 2.204 178.499 176.300 -0.009 0.000 1.131 40 R CA 1.919 58.011 56.100 -0.015 0.000 0.960 40 R CB -0.237 30.024 30.300 -0.064 0.000 0.856 40 R HN 0.343 nan 8.270 nan 0.000 0.436 41 E N -0.552 119.658 120.200 0.016 0.000 2.097 41 E HA -0.255 4.124 4.350 0.049 0.000 0.196 41 E C 1.688 178.310 176.600 0.036 0.000 1.000 41 E CA 1.594 58.003 56.400 0.015 0.000 0.804 41 E CB -0.220 29.501 29.700 0.035 0.000 0.740 41 E HN 0.411 nan 8.360 nan 0.000 0.454 42 F N 1.653 121.576 119.950 -0.045 0.000 2.084 42 F HA -0.142 4.415 4.527 0.049 0.000 0.296 42 F C 1.975 177.748 175.800 -0.045 0.000 1.111 42 F CA 1.530 59.509 58.000 -0.034 0.000 1.224 42 F CB -0.226 38.764 39.000 -0.018 0.000 0.991 42 F HN 0.018 nan 8.300 nan 0.000 0.471 43 N N 0.440 119.215 118.700 0.124 0.000 2.205 43 N HA -0.214 4.556 4.740 0.049 0.000 0.186 43 N C 1.742 177.108 175.510 -0.240 0.000 1.015 43 N CA 1.263 54.313 53.050 0.001 0.000 0.862 43 N CB -0.572 37.976 38.487 0.102 0.000 0.986 43 N HN 0.403 nan 8.380 nan 0.000 0.429 44 Q N 0.674 120.324 119.800 -0.251 0.000 2.046 44 Q HA 0.000 4.370 4.340 0.049 0.000 0.200 44 Q C 1.857 177.687 176.000 -0.285 0.000 0.975 44 Q CA 0.924 56.524 55.803 -0.338 0.000 0.836 44 Q CB -0.470 28.098 28.738 -0.283 0.000 0.896 44 Q HN 0.277 nan 8.270 nan 0.000 0.428 45 L N 0.543 121.614 121.223 -0.253 0.000 2.201 45 L HA -0.040 4.329 4.340 0.049 0.000 0.212 45 L C 2.060 178.761 176.870 -0.282 0.000 1.105 45 L CA 1.843 56.538 54.840 -0.242 0.000 0.775 45 L CB -0.529 41.374 42.059 -0.259 0.000 0.913 45 L HN 0.224 nan 8.230 nan 0.000 0.440 46 K N -1.346 118.825 120.400 -0.382 0.000 2.097 46 K HA -0.097 4.252 4.320 0.049 0.000 0.205 46 K C 1.814 178.335 176.600 -0.133 0.000 1.050 46 K CA 1.555 57.655 56.287 -0.311 0.000 0.938 46 K CB 0.037 32.362 32.500 -0.291 0.000 0.718 46 K HN 0.269 nan 8.250 nan 0.000 0.442 47 V N 1.429 121.270 119.914 -0.121 0.000 2.323 47 V HA -0.200 3.949 4.120 0.049 0.000 0.244 47 V C 2.213 178.428 176.094 0.203 0.000 1.041 47 V CA 1.230 63.536 62.300 0.009 0.000 1.025 47 V CB -0.396 31.358 31.823 -0.114 0.000 0.656 47 V HN 0.337 nan 8.190 nan 0.000 0.451 48 L N 1.135 122.414 121.223 0.093 0.000 2.013 48 L HA -0.239 4.131 4.340 0.049 0.000 0.212 48 L C 2.215 179.178 176.870 0.156 0.000 1.073 48 L CA 2.355 57.301 54.840 0.175 0.000 0.753 48 L CB -1.148 40.962 42.059 0.085 0.000 0.890 48 L HN 0.441 nan 8.230 nan 0.000 0.432 49 N N -0.801 117.932 118.700 0.055 0.000 2.166 49 N HA -0.211 4.558 4.740 0.049 0.000 0.186 49 N C 1.779 177.329 175.510 0.067 0.000 1.019 49 N CA 1.164 54.234 53.050 0.032 0.000 0.856 49 N CB 0.015 38.483 38.487 -0.032 0.000 0.993 49 N HN 0.529 nan 8.380 nan 0.000 0.426 50 A N 0.465 123.339 122.820 0.090 0.000 1.902 50 A HA -0.109 4.240 4.320 0.049 0.000 0.217 50 A C 1.860 179.479 177.584 0.058 0.000 1.181 50 A CA 1.003 53.074 52.037 0.056 0.000 0.623 50 A CB -0.886 18.127 19.000 0.023 0.000 0.818 50 A HN 0.333 nan 8.150 nan 0.000 0.443 51 F N 0.061 120.023 119.950 0.020 0.000 2.102 51 F HA -0.183 4.374 4.527 0.050 0.000 0.298 51 F C 2.809 178.574 175.800 -0.059 0.000 1.105 51 F CA 1.998 59.991 58.000 -0.012 0.000 1.239 51 F CB -0.569 38.422 39.000 -0.014 0.000 0.991 51 F HN 0.273 nan 8.300 nan 0.000 0.474 52 Q N -0.141 119.758 119.800 0.165 0.000 2.084 52 Q HA -0.186 4.183 4.340 0.049 0.000 0.202 52 Q C 2.106 178.120 176.000 0.023 0.000 0.978 52 Q CA 1.435 57.275 55.803 0.062 0.000 0.844 52 Q CB -0.253 28.511 28.738 0.044 0.000 0.898 52 Q HN 0.346 nan 8.270 nan 0.000 0.426 53 E N 0.651 120.864 120.200 0.023 0.000 2.153 53 E HA -0.153 4.227 4.350 0.049 0.000 0.194 53 E C 1.383 177.978 176.600 -0.008 0.000 0.988 53 E CA 0.836 57.240 56.400 0.007 0.000 0.811 53 E CB 0.073 29.779 29.700 0.009 0.000 0.746 53 E HN 0.350 nan 8.360 nan 0.000 0.466 54 E N 0.351 120.532 120.200 -0.032 0.000 2.465 54 E HA 0.050 4.430 4.350 0.049 0.000 0.191 54 E C -0.090 176.448 176.600 -0.105 0.000 1.053 54 E CA -0.199 56.160 56.400 -0.070 0.000 0.869 54 E CB 0.024 29.654 29.700 -0.116 0.000 0.977 54 E HN 0.173 nan 8.360 nan 0.000 0.483 55 R N 0.980 121.442 120.500 -0.065 0.000 3.322 55 R HA -0.169 4.201 4.340 0.049 0.000 0.253 55 R C -0.072 176.154 176.300 -0.123 0.000 0.987 55 R CA 0.223 56.293 56.100 -0.050 0.000 0.666 55 R CB -1.527 28.775 30.300 0.003 0.000 1.072 55 R HN 0.112 nan 8.270 nan 0.000 0.447 56 I N 0.972 121.400 120.570 -0.237 0.000 2.648 56 I HA 0.004 4.203 4.170 0.049 0.000 0.284 56 I C 1.432 177.421 176.117 -0.212 0.000 1.153 56 I CA 0.724 61.759 61.300 -0.443 0.000 1.426 56 I CB 0.878 38.644 38.000 -0.390 0.000 1.381 56 I HN 0.389 nan 8.210 nan 0.000 0.571 57 S N 4.395 120.021 115.700 -0.124 0.000 2.720 57 S HA 0.375 4.875 4.470 0.049 0.000 0.287 57 S C 0.660 174.958 174.600 -0.503 0.000 1.168 57 S CA -0.666 57.420 58.200 -0.190 0.000 0.832 57 S CB 1.736 64.904 63.200 -0.053 0.000 1.166 57 S HN 0.664 nan 8.310 nan 0.000 0.493 58 E N 0.366 120.330 120.200 -0.393 0.000 2.265 58 E HA -0.075 4.304 4.350 0.049 0.000 0.196 58 E C 1.755 178.186 176.600 -0.283 0.000 0.996 58 E CA 1.118 57.284 56.400 -0.389 0.000 0.832 58 E CB -0.503 29.170 29.700 -0.045 0.000 0.756 58 E HN 0.687 nan 8.360 nan 0.000 0.491 59 A N 1.386 124.064 122.820 -0.237 0.000 2.015 59 A HA -0.156 4.194 4.320 0.049 0.000 0.219 59 A C 1.452 178.867 177.584 -0.281 0.000 1.163 59 A CA 1.476 53.381 52.037 -0.220 0.000 0.646 59 A CB -0.780 18.070 19.000 -0.249 0.000 0.806 59 A HN 0.359 nan 8.150 nan 0.000 0.448 60 H N -1.985 116.906 119.070 -0.298 0.000 2.547 60 H HA 0.116 4.701 4.556 0.049 0.000 0.272 60 H C -0.382 174.934 175.328 -0.020 0.000 0.989 60 H CA 0.382 56.310 56.048 -0.200 0.000 1.214 60 H CB -0.074 29.491 29.762 -0.327 0.000 1.389 60 H HN 0.454 nan 8.280 nan 0.000 0.577 61 F N 2.299 122.319 119.950 0.116 0.000 2.652 61 F HA 0.130 4.687 4.527 0.051 0.000 0.352 61 F C 1.060 176.920 175.800 0.100 0.000 1.259 61 F CA -0.961 57.122 58.000 0.137 0.000 1.249 61 F CB -1.075 37.978 39.000 0.088 0.000 1.628 61 F HN -0.030 nan 8.300 nan 0.000 0.654 62 T N -1.864 112.852 114.554 0.270 0.000 2.788 62 T HA 0.304 4.684 4.350 0.049 0.000 0.280 62 T C 0.217 174.997 174.700 0.133 0.000 0.984 62 T CA -0.696 61.495 62.100 0.152 0.000 0.972 62 T CB 1.391 70.325 68.868 0.111 0.000 1.039 62 T HN 0.303 nan 8.240 nan 0.000 0.530 63 N N 0.580 119.328 118.700 0.081 0.000 2.687 63 N HA 0.202 4.972 4.740 0.049 0.000 0.275 63 N C -0.417 175.105 175.510 0.019 0.000 1.789 63 N CA -0.426 52.658 53.050 0.057 0.000 0.806 63 N CB 0.403 38.926 38.487 0.060 0.000 1.256 63 N HN 0.835 nan 8.380 nan 0.000 0.500 64 S N -0.174 115.525 115.700 -0.002 0.000 2.589 64 S HA 0.638 5.138 4.470 0.049 0.000 0.265 64 S C 0.430 174.977 174.600 -0.088 0.000 1.342 64 S CA -0.324 57.855 58.200 -0.035 0.000 1.005 64 S CB 0.972 64.146 63.200 -0.044 0.000 0.909 64 S HN 0.495 nan 8.310 nan 0.000 0.555 65 S N -0.068 115.581 115.700 -0.085 0.000 2.685 65 S HA 0.856 5.356 4.470 0.049 0.000 0.282 65 S C 0.767 175.290 174.600 -0.129 0.000 1.159 65 S CA -0.383 57.749 58.200 -0.113 0.000 0.833 65 S CB 0.638 63.804 63.200 -0.057 0.000 1.151 65 S HN 2.192 nan 8.310 nan 0.000 0.485 66 G N 1.063 109.765 108.800 -0.165 0.000 2.665 66 G HA2 -0.378 3.612 3.960 0.049 0.000 0.326 66 G HA3 -0.378 3.612 3.960 0.049 0.000 0.326 66 G C 0.529 175.235 174.900 -0.324 0.000 1.231 66 G CA 1.234 46.184 45.100 -0.250 0.000 0.992 66 G HN 0.974 nan 8.290 nan 0.000 0.549 67 Y N 1.270 121.427 120.300 -0.238 0.000 2.153 67 Y HA 0.290 4.870 4.550 0.049 0.000 0.289 67 Y C 2.708 178.346 175.900 -0.436 0.000 1.127 67 Y CA 2.128 59.961 58.100 -0.446 0.000 1.131 67 Y CB -0.475 37.448 38.460 -0.895 0.000 0.995 67 Y HN 1.843 nan 8.280 nan 0.000 0.505 68 G N -1.446 107.257 108.800 -0.162 0.000 2.164 68 G HA2 -0.266 3.723 3.960 0.049 0.000 0.212 68 G HA3 -0.266 3.723 3.960 0.049 0.000 0.212 68 G C -0.735 174.126 174.900 -0.064 0.000 1.031 68 G CA -0.589 44.445 45.100 -0.109 0.000 0.730 68 G HN 0.216 nan 8.290 nan 0.000 0.501 69 Y N 0.093 120.425 120.300 0.053 0.000 2.632 69 Y HA 0.341 4.921 4.550 0.049 0.000 0.329 69 Y C 1.702 177.606 175.900 0.007 0.000 1.174 69 Y CA 1.238 59.345 58.100 0.011 0.000 1.469 69 Y CB 0.932 39.380 38.460 -0.019 0.000 1.242 69 Y HN 1.234 nan 8.280 nan 0.000 0.540 70 G N 2.415 111.312 108.800 0.162 0.000 2.198 70 G HA2 -0.292 3.697 3.960 0.049 0.000 0.257 70 G HA3 -0.292 3.697 3.960 0.049 0.000 0.257 70 G C -0.257 174.682 174.900 0.065 0.000 1.042 70 G CA -0.017 45.138 45.100 0.092 0.000 0.791 70 G HN 0.726 nan 8.290 nan 0.000 0.502 71 D N 0.814 121.250 120.400 0.059 0.000 2.398 71 D HA 0.203 4.873 4.640 0.049 0.000 0.250 71 D C 2.177 178.520 176.300 0.071 0.000 1.287 71 D CA -0.042 53.989 54.000 0.051 0.000 0.992 71 D CB -0.403 40.417 40.800 0.033 0.000 1.071 71 D HN 0.594 nan 8.370 nan 0.000 0.514 72 I N 1.063 121.670 120.570 0.062 0.000 2.335 72 I HA -0.085 4.114 4.170 0.049 0.000 0.251 72 I C 1.880 178.135 176.117 0.230 0.000 1.129 72 I CA 1.169 62.524 61.300 0.091 0.000 1.402 72 I CB -0.458 37.512 38.000 -0.050 0.000 1.069 72 I HN 0.274 nan 8.210 nan 0.000 0.424 73 G N 1.291 110.226 108.800 0.225 0.000 2.433 73 G HA2 -0.264 3.725 3.960 0.049 0.000 0.216 73 G HA3 -0.264 3.725 3.960 0.049 0.000 0.216 73 G C 1.845 176.899 174.900 0.256 0.000 1.186 73 G CA 0.978 46.303 45.100 0.375 0.000 0.779 73 G HN 0.441 nan 8.290 nan 0.000 0.543 74 R N 0.340 120.920 120.500 0.134 0.000 2.080 74 R HA -0.109 4.261 4.340 0.049 0.000 0.236 74 R C 2.143 178.469 176.300 0.044 0.000 1.137 74 R CA 2.005 58.136 56.100 0.052 0.000 0.943 74 R CB -0.347 29.978 30.300 0.040 0.000 0.846 74 R HN 0.221 nan 8.270 nan 0.000 0.431 75 D N -0.228 120.219 120.400 0.078 0.000 2.117 75 D HA -0.091 4.579 4.640 0.049 0.000 0.197 75 D C 1.966 178.319 176.300 0.088 0.000 0.987 75 D CA 1.484 55.527 54.000 0.072 0.000 0.829 75 D CB -0.220 40.626 40.800 0.077 0.000 0.961 75 D HN 0.189 nan 8.370 nan 0.000 0.460 76 S N 0.421 116.212 115.700 0.152 0.000 2.428 76 S HA -0.066 4.434 4.470 0.049 0.000 0.230 76 S C 1.781 176.444 174.600 0.105 0.000 1.014 76 S CA 0.045 58.323 58.200 0.130 0.000 0.957 76 S CB -0.029 63.249 63.200 0.131 0.000 0.784 76 S HN 0.133 nan 8.310 nan 0.000 0.499 77 L N 2.385 123.646 121.223 0.063 0.000 2.093 77 L HA -0.063 4.307 4.340 0.049 0.000 0.208 77 L C 1.485 178.333 176.870 -0.036 0.000 1.085 77 L CA 1.801 56.541 54.840 -0.168 0.000 0.755 77 L CB -0.767 40.980 42.059 -0.521 0.000 0.904 77 L HN 0.087 nan 8.230 nan 0.000 0.435 78 D N 0.025 120.409 120.400 -0.027 0.000 2.117 78 D HA -0.164 4.505 4.640 0.049 0.000 0.197 78 D C 2.178 178.533 176.300 0.091 0.000 0.987 78 D CA 1.563 55.569 54.000 0.011 0.000 0.829 78 D CB -0.153 40.653 40.800 0.011 0.000 0.961 78 D HN 0.485 nan 8.370 nan 0.000 0.460 79 A N 0.809 123.670 122.820 0.069 0.000 1.902 79 A HA -0.140 4.209 4.320 0.049 0.000 0.217 79 A C 2.576 180.200 177.584 0.066 0.000 1.181 79 A CA 1.238 53.314 52.037 0.065 0.000 0.623 79 A CB -0.742 18.283 19.000 0.042 0.000 0.818 79 A HN 0.146 nan 8.150 nan 0.000 0.443 80 V N -1.624 118.319 119.914 0.048 0.000 2.343 80 V HA -0.264 3.885 4.120 0.049 0.000 0.247 80 V C 2.353 178.487 176.094 0.068 0.000 1.051 80 V CA 1.931 64.225 62.300 -0.010 0.000 1.036 80 V CB -1.037 30.685 31.823 -0.167 0.000 0.654 80 V HN 0.630 nan 8.190 nan 0.000 0.451 81 Y N 0.750 121.043 120.300 -0.011 0.000 2.165 81 Y HA -0.221 4.358 4.550 0.049 0.000 0.286 81 Y C 2.524 178.530 175.900 0.176 0.000 1.155 81 Y CA 1.375 59.529 58.100 0.091 0.000 1.164 81 Y CB -0.936 37.616 38.460 0.153 0.000 0.978 81 Y HN 0.194 nan 8.280 nan 0.000 0.513 82 A N 0.107 123.097 122.820 0.282 0.000 1.908 82 A HA -0.225 4.124 4.320 0.049 0.000 0.218 82 A C 2.328 179.999 177.584 0.145 0.000 1.181 82 A CA 1.875 54.036 52.037 0.208 0.000 0.627 82 A CB -0.534 18.550 19.000 0.140 0.000 0.818 82 A HN 0.420 nan 8.150 nan 0.000 0.445 83 R N -0.813 119.738 120.500 0.086 0.000 2.066 83 R HA -0.057 4.313 4.340 0.049 0.000 0.232 83 R C 2.106 178.409 176.300 0.004 0.000 1.131 83 R CA 1.383 57.507 56.100 0.041 0.000 0.955 83 R CB -0.687 29.623 30.300 0.017 0.000 0.851 83 R HN 0.380 nan 8.270 nan 0.000 0.432 84 V N 0.691 120.563 119.914 -0.070 0.000 2.252 84 V HA -0.252 3.898 4.120 0.049 0.000 0.249 84 V C 1.775 177.711 176.094 -0.263 0.000 1.056 84 V CA 1.843 64.007 62.300 -0.226 0.000 1.022 84 V CB -0.451 31.096 31.823 -0.460 0.000 0.641 84 V HN 0.191 nan 8.190 nan 0.000 0.445 85 F N 0.194 120.134 119.950 -0.017 0.000 2.797 85 F HA 0.237 4.794 4.527 0.049 0.000 0.302 85 F C 1.186 176.999 175.800 0.022 0.000 1.130 85 F CA -0.211 57.782 58.000 -0.011 0.000 1.387 85 F CB -0.765 38.235 39.000 -0.000 0.000 1.107 85 F HN 0.210 nan 8.300 nan 0.000 0.577 86 N N 0.920 119.713 118.700 0.155 0.000 2.725 86 N HA -0.177 4.593 4.740 0.049 0.000 0.251 86 N C 0.056 175.637 175.510 0.119 0.000 1.031 86 N CA 1.263 54.381 53.050 0.114 0.000 0.720 86 N CB -1.792 36.752 38.487 0.095 0.000 0.930 86 N HN 0.448 nan 8.380 nan 0.000 0.543 87 T N -4.392 110.245 114.554 0.138 0.000 2.940 87 T HA 0.468 4.847 4.350 0.049 0.000 0.288 87 T C 1.255 176.010 174.700 0.093 0.000 1.045 87 T CA -0.826 61.341 62.100 0.112 0.000 1.018 87 T CB 2.246 71.189 68.868 0.125 0.000 1.151 87 T HN 0.040 nan 8.240 nan 0.000 0.529 88 E N 0.379 120.623 120.200 0.073 0.000 2.031 88 E HA 0.022 4.401 4.350 0.049 0.000 0.193 88 E C 0.891 177.530 176.600 0.065 0.000 0.994 88 E CA 0.920 57.357 56.400 0.061 0.000 0.800 88 E CB 0.034 29.764 29.700 0.049 0.000 0.752 88 E HN 0.557 nan 8.360 nan 0.000 0.447 89 S N -1.471 114.271 115.700 0.070 0.000 2.740 89 S HA 0.738 5.237 4.470 0.049 0.000 0.300 89 S C -1.720 172.936 174.600 0.092 0.000 1.147 89 S CA -0.265 57.976 58.200 0.069 0.000 0.871 89 S CB 1.890 65.117 63.200 0.044 0.000 1.173 89 S HN 0.203 nan 8.310 nan 0.000 0.510 90 A N 0.634 123.507 122.820 0.088 0.000 2.612 90 A HA 0.768 5.117 4.320 0.049 0.000 0.293 90 A C -2.091 175.531 177.584 0.063 0.000 1.075 90 A CA -0.513 51.590 52.037 0.110 0.000 0.680 90 A CB 1.576 20.692 19.000 0.194 0.000 1.279 90 A HN 1.039 nan 8.150 nan 0.000 0.411 91 L N 1.778 123.040 121.223 0.065 0.000 2.490 91 L HA 0.584 4.953 4.340 0.049 0.000 0.256 91 L C -1.530 175.398 176.870 0.096 0.000 1.089 91 L CA -0.175 54.707 54.840 0.069 0.000 0.916 91 L CB 1.349 43.469 42.059 0.102 0.000 1.188 91 L HN 0.439 nan 8.230 nan 0.000 0.476 92 V N 4.920 124.818 119.914 -0.027 0.000 2.328 92 V HA 0.706 4.856 4.120 0.049 0.000 0.278 92 V C -0.004 176.108 176.094 0.029 0.000 1.021 92 V CA -0.560 61.682 62.300 -0.097 0.000 0.838 92 V CB 1.105 32.584 31.823 -0.575 0.000 0.999 92 V HN 0.545 nan 8.190 nan 0.000 0.447 93 R N 5.703 126.325 120.500 0.204 0.000 2.725 93 R HA 0.465 4.834 4.340 0.049 0.000 0.277 93 R C -2.344 174.064 176.300 0.180 0.000 0.987 93 R CA -2.114 54.089 56.100 0.171 0.000 0.901 93 R CB 2.388 32.723 30.300 0.059 0.000 1.207 93 R HN 0.282 nan 8.270 nan 0.000 0.463 94 P HA 0.036 nan 4.420 nan 0.000 0.245 94 P C 0.257 177.484 177.300 -0.121 0.000 1.212 94 P CA 0.755 63.848 63.100 -0.012 0.000 0.774 94 P CB 0.277 31.958 31.700 -0.032 0.000 0.999 95 H N -1.143 117.896 119.070 -0.052 0.000 2.529 95 H HA 0.118 4.704 4.556 0.050 0.000 0.277 95 H C 0.329 175.509 175.328 -0.247 0.000 0.999 95 H CA 0.184 56.146 56.048 -0.144 0.000 1.256 95 H CB -0.868 28.752 29.762 -0.237 0.000 1.402 95 H HN 0.072 nan 8.280 nan 0.000 0.566 96 F N 1.675 121.577 119.950 -0.080 0.000 2.487 96 F HA -0.023 4.533 4.527 0.049 0.000 0.364 96 F C 1.604 177.426 175.800 0.036 0.000 1.126 96 F CA -0.522 57.338 58.000 -0.233 0.000 1.135 96 F CB 0.316 39.205 39.000 -0.185 0.000 1.127 96 F HN -0.004 nan 8.300 nan 0.000 0.559 97 V N 0.601 120.752 119.914 0.394 0.000 2.453 97 V HA -0.201 3.948 4.120 0.049 0.000 0.252 97 V C 0.683 176.902 176.094 0.208 0.000 1.068 97 V CA 1.869 64.326 62.300 0.262 0.000 1.070 97 V CB -1.051 30.917 31.823 0.242 0.000 0.664 97 V HN 0.857 nan 8.190 nan 0.000 0.461 98 N N -1.801 117.051 118.700 0.252 0.000 3.308 98 N HA 0.344 5.114 4.740 0.049 0.000 0.276 98 N C 0.727 176.321 175.510 0.141 0.000 1.533 98 N CA -0.039 53.112 53.050 0.169 0.000 0.878 98 N CB 0.669 39.245 38.487 0.147 0.000 1.566 98 N HN 0.116 nan 8.380 nan 0.000 0.546 99 G N -0.633 108.206 108.800 0.066 0.000 2.432 99 G HA2 -0.203 3.787 3.960 0.049 0.000 0.219 99 G HA3 -0.203 3.787 3.960 0.049 0.000 0.219 99 G C 0.802 175.739 174.900 0.062 0.000 1.135 99 G CA 1.761 46.853 45.100 -0.013 0.000 0.767 99 G HN 0.665 nan 8.290 nan 0.000 0.550 100 T N -0.450 114.208 114.554 0.174 0.000 2.746 100 T HA -0.124 4.255 4.350 0.049 0.000 0.267 100 T C 1.917 176.749 174.700 0.221 0.000 1.039 100 T CA 1.429 63.668 62.100 0.232 0.000 1.142 100 T CB -0.394 68.609 68.868 0.225 0.000 0.866 100 T HN 0.605 nan 8.240 nan 0.000 0.444 101 H N 0.810 119.961 119.070 0.135 0.000 2.319 101 H HA -0.061 4.525 4.556 0.049 0.000 0.299 101 H C 2.448 177.878 175.328 0.170 0.000 1.092 101 H CA 1.158 57.326 56.048 0.199 0.000 1.302 101 H CB -0.167 29.779 29.762 0.306 0.000 1.373 101 H HN 0.360 nan 8.280 nan 0.000 0.497 102 A N 0.794 123.647 122.820 0.056 0.000 1.883 102 A HA -0.172 4.177 4.320 0.049 0.000 0.217 102 A C 2.498 180.019 177.584 -0.105 0.000 1.186 102 A CA 1.675 53.438 52.037 -0.457 0.000 0.624 102 A CB -0.895 17.658 19.000 -0.745 0.000 0.822 102 A HN 0.459 nan 8.150 nan 0.000 0.444 103 L N -0.849 120.400 121.223 0.043 0.000 2.083 103 L HA -0.108 4.262 4.340 0.049 0.000 0.209 103 L C 2.841 179.762 176.870 0.085 0.000 1.083 103 L CA 1.049 56.002 54.840 0.189 0.000 0.752 103 L CB -0.845 41.373 42.059 0.264 0.000 0.899 103 L HN 0.505 nan 8.230 nan 0.000 0.433 104 G N -0.359 108.529 108.800 0.148 0.000 2.404 104 G HA2 -0.235 3.755 3.960 0.049 0.000 0.215 104 G HA3 -0.235 3.755 3.960 0.049 0.000 0.215 104 G C 1.809 176.858 174.900 0.248 0.000 1.174 104 G CA 0.760 45.984 45.100 0.206 0.000 0.780 104 G HN 0.442 nan 8.290 nan 0.000 0.537 105 A N 1.234 124.210 122.820 0.259 0.000 1.927 105 A HA 0.079 4.428 4.320 0.049 0.000 0.220 105 A C 2.798 180.438 177.584 0.094 0.000 1.185 105 A CA 2.660 54.844 52.037 0.244 0.000 0.639 105 A CB -0.820 18.407 19.000 0.379 0.000 0.820 105 A HN 0.866 nan 8.150 nan 0.000 0.451 106 A N -0.597 122.190 122.820 -0.055 0.000 1.898 106 A HA 0.056 4.406 4.320 0.049 0.000 0.216 106 A C 2.195 179.581 177.584 -0.330 0.000 1.181 106 A CA 1.384 53.269 52.037 -0.253 0.000 0.620 106 A CB -0.533 18.134 19.000 -0.555 0.000 0.819 106 A HN 0.471 nan 8.150 nan 0.000 0.442 107 L N -2.053 118.957 121.223 -0.355 0.000 1.976 107 L HA -0.153 4.217 4.340 0.049 0.000 0.209 107 L C 2.523 179.251 176.870 -0.236 0.000 1.071 107 L CA 1.511 56.145 54.840 -0.343 0.000 0.746 107 L CB -0.701 41.138 42.059 -0.366 0.000 0.890 107 L HN 0.368 nan 8.230 nan 0.000 0.432 108 F N 0.226 120.102 119.950 -0.123 0.000 2.171 108 F HA -0.132 4.424 4.527 0.049 0.000 0.300 108 F C 2.489 178.232 175.800 -0.094 0.000 1.090 108 F CA 1.444 59.376 58.000 -0.114 0.000 1.293 108 F CB -1.056 37.870 39.000 -0.123 0.000 1.013 108 F HN 0.041 nan 8.300 nan 0.000 0.486 109 G N -0.773 108.095 108.800 0.113 0.000 2.422 109 G HA2 -0.211 3.778 3.960 0.049 0.000 0.218 109 G HA3 -0.211 3.778 3.960 0.049 0.000 0.218 109 G C 1.282 176.200 174.900 0.029 0.000 1.140 109 G CA 0.775 45.918 45.100 0.071 0.000 0.775 109 G HN 0.357 nan 8.290 nan 0.000 0.545 110 N N -0.336 118.347 118.700 -0.030 0.000 2.204 110 N HA 0.236 5.006 4.740 0.049 0.000 0.219 110 N C -0.569 174.914 175.510 -0.045 0.000 1.151 110 N CA 0.019 53.046 53.050 -0.037 0.000 0.867 110 N CB 1.001 39.447 38.487 -0.068 0.000 1.043 110 N HN 0.198 nan 8.380 nan 0.000 0.516 111 L N 1.457 122.648 121.223 -0.054 0.000 2.381 111 L HA 0.499 4.868 4.340 0.049 0.000 0.274 111 L C -0.259 176.596 176.870 -0.023 0.000 0.988 111 L CA -0.746 54.060 54.840 -0.056 0.000 0.824 111 L CB 1.966 43.956 42.059 -0.114 0.000 1.263 111 L HN -0.170 nan 8.230 nan 0.000 0.410 112 R N 2.121 122.619 120.500 -0.002 0.000 2.873 112 R HA 0.538 4.907 4.340 0.049 0.000 0.264 112 R C -2.598 173.723 176.300 0.035 0.000 1.026 112 R CA -2.494 53.619 56.100 0.022 0.000 1.002 112 R CB 1.183 31.495 30.300 0.020 0.000 1.174 112 R HN 0.201 nan 8.270 nan 0.000 0.488 113 P HA -0.004 nan 4.420 nan 0.000 0.260 113 P C 0.686 178.010 177.300 0.039 0.000 1.172 113 P CA 1.249 64.389 63.100 0.067 0.000 0.760 113 P CB 0.302 32.050 31.700 0.081 0.000 0.773 114 G N 2.477 111.296 108.800 0.032 0.000 2.279 114 G HA2 -0.211 3.779 3.960 0.049 0.000 0.223 114 G HA3 -0.211 3.779 3.960 0.049 0.000 0.223 114 G C 0.275 175.181 174.900 0.011 0.000 1.015 114 G CA -0.477 44.635 45.100 0.019 0.000 0.621 114 G HN 0.525 nan 8.290 nan 0.000 0.506 115 N N 1.812 120.517 118.700 0.008 0.000 2.518 115 N HA 0.535 5.305 4.740 0.049 0.000 0.266 115 N C 0.466 175.972 175.510 -0.006 0.000 1.196 115 N CA 0.743 53.792 53.050 -0.002 0.000 0.947 115 N CB 1.078 39.561 38.487 -0.007 0.000 1.098 115 N HN 0.361 nan 8.380 nan 0.000 0.450 119 S N 2.897 118.587 115.700 -0.017 0.000 2.439 119 S HA 0.369 4.868 4.470 0.049 0.000 0.282 119 S C 1.114 175.768 174.600 0.089 0.000 1.170 119 S CA 0.001 58.323 58.200 0.203 0.000 1.054 119 S CB 1.028 64.446 63.200 0.364 0.000 0.956 119 S HN 0.740 nan 8.310 nan 0.000 0.490 120 V N 0.199 120.153 119.914 0.067 0.000 3.649 120 V HA 0.142 4.291 4.120 0.049 0.000 0.275 120 V C 0.693 176.804 176.094 0.028 0.000 1.281 120 V CA 0.250 62.564 62.300 0.023 0.000 1.143 120 V CB -0.662 31.161 31.823 -0.001 0.000 0.892 120 V HN 0.864 nan 8.190 nan 0.000 0.441 121 C N 2.065 121.397 119.300 0.054 0.000 2.548 121 C HA 0.771 5.261 4.460 0.049 0.000 0.297 121 C C 1.578 176.626 174.990 0.096 0.000 1.422 121 C CA -0.123 58.928 59.018 0.054 0.000 1.785 121 C CB -1.792 25.964 27.740 0.026 0.000 2.593 121 C HN 1.056 nan 8.230 nan 0.000 0.545 122 G N 1.464 110.325 108.800 0.102 0.000 2.553 122 G HA2 -0.228 3.762 3.960 0.049 0.000 0.242 122 G HA3 -0.228 3.762 3.960 0.049 0.000 0.242 122 G C -0.313 174.688 174.900 0.168 0.000 1.277 122 G CA -0.173 44.998 45.100 0.119 0.000 0.910 122 G HN 0.572 nan 8.290 nan 0.000 0.576 123 E N 2.166 122.465 120.200 0.165 0.000 2.299 123 E HA 0.371 4.751 4.350 0.049 0.000 0.272 123 E C -1.409 175.299 176.600 0.180 0.000 1.043 123 E CA -1.098 55.405 56.400 0.172 0.000 0.895 123 E CB 0.504 30.317 29.700 0.188 0.000 1.011 123 E HN 0.367 nan 8.360 nan 0.000 0.432 124 P HA -0.031 nan 4.420 nan 0.000 0.274 124 P C -0.726 176.719 177.300 0.242 0.000 1.256 124 P CA -0.236 62.982 63.100 0.197 0.000 0.795 124 P CB 0.197 31.926 31.700 0.048 0.000 1.038 125 Y N -0.711 119.657 120.300 0.112 0.000 2.683 125 Y HA 0.000 4.580 4.550 0.049 0.000 0.340 125 Y C 1.240 177.231 175.900 0.152 0.000 1.245 125 Y CA -0.180 57.974 58.100 0.090 0.000 1.485 125 Y CB -1.023 37.472 38.460 0.058 0.000 1.328 125 Y HN 0.252 nan 8.280 nan 0.000 0.603 126 D N 1.774 122.114 120.400 -0.100 0.000 2.192 126 D HA -0.246 4.424 4.640 0.049 0.000 0.189 126 D C 1.904 178.088 176.300 -0.195 0.000 1.007 126 D CA 3.009 56.926 54.000 -0.139 0.000 0.859 126 D CB -0.775 39.971 40.800 -0.091 0.000 0.936 126 D HN 0.855 nan 8.370 nan 0.000 0.447 127 T N -1.750 112.518 114.554 -0.477 0.000 3.284 127 T HA 0.020 4.399 4.350 0.049 0.000 0.252 127 T C 1.412 175.890 174.700 -0.370 0.000 1.144 127 T CA 0.066 61.967 62.100 -0.332 0.000 1.021 127 T CB -0.107 68.658 68.868 -0.171 0.000 0.984 127 T HN 0.007 nan 8.240 nan 0.000 0.545 128 L N -0.441 120.499 121.223 -0.473 0.000 2.638 128 L HA 0.381 4.750 4.340 0.049 0.000 0.232 128 L C 2.144 178.886 176.870 -0.213 0.000 1.099 128 L CA 0.434 55.110 54.840 -0.273 0.000 0.883 128 L CB -0.311 41.602 42.059 -0.243 0.000 1.136 128 L HN 0.317 nan 8.230 nan 0.000 0.492 129 H N -0.408 118.507 119.070 -0.259 0.000 2.353 129 H HA -0.111 4.474 4.556 0.049 0.000 0.300 129 H C 1.038 176.256 175.328 -0.183 0.000 1.090 129 H CA 1.723 57.629 56.048 -0.236 0.000 1.327 129 H CB 0.276 29.914 29.762 -0.206 0.000 1.383 129 H HN 0.368 nan 8.280 nan 0.000 0.508 130 D N 0.387 120.782 120.400 -0.009 0.000 2.178 130 D HA -0.099 4.571 4.640 0.049 0.000 0.202 130 D C 2.354 178.658 176.300 0.007 0.000 0.974 130 D CA 0.424 54.415 54.000 -0.015 0.000 0.841 130 D CB -0.197 40.595 40.800 -0.014 0.000 0.953 130 D HN 0.133 nan 8.370 nan 0.000 0.478 131 V N 1.076 120.991 119.914 0.001 0.000 2.343 131 V HA -0.190 3.960 4.120 0.049 0.000 0.247 131 V C 2.438 178.516 176.094 -0.027 0.000 1.051 131 V CA 1.132 63.476 62.300 0.073 0.000 1.036 131 V CB -0.247 31.616 31.823 0.068 0.000 0.654 131 V HN 0.190 nan 8.190 nan 0.000 0.451 132 I N 0.056 120.532 120.570 -0.157 0.000 2.400 132 I HA 0.161 4.361 4.170 0.049 0.000 0.248 132 I C 1.577 177.601 176.117 -0.156 0.000 1.109 132 I CA 1.143 62.300 61.300 -0.238 0.000 1.425 132 I CB -0.345 37.395 38.000 -0.432 0.000 1.094 132 I HN 0.509 nan 8.210 nan 0.000 0.425 133 G N 1.194 109.918 108.800 -0.127 0.000 2.356 133 G HA2 -0.192 3.798 3.960 0.049 0.000 0.233 133 G HA3 -0.192 3.798 3.960 0.049 0.000 0.233 133 G C 0.414 175.256 174.900 -0.097 0.000 1.105 133 G CA -0.071 44.987 45.100 -0.070 0.000 0.861 133 G HN 0.322 nan 8.290 nan 0.000 0.493 134 I N -0.537 119.946 120.570 -0.145 0.000 2.429 134 I HA -0.011 4.188 4.170 0.049 0.000 0.247 134 I C 2.600 178.704 176.117 -0.022 0.000 1.099 134 I CA 1.710 62.932 61.300 -0.130 0.000 1.422 134 I CB -0.280 37.566 38.000 -0.258 0.000 1.112 134 I HN 0.322 nan 8.210 nan 0.000 0.430 135 T N 0.538 115.093 114.554 0.000 0.000 3.000 135 T HA -0.064 4.316 4.350 0.049 0.000 0.233 135 T C 1.641 176.316 174.700 -0.042 0.000 1.036 135 T CA 1.085 63.170 62.100 -0.024 0.000 1.333 135 T CB -0.262 68.561 68.868 -0.075 0.000 1.048 135 T HN 0.430 nan 8.240 nan 0.000 0.425 136 E N 1.502 121.669 120.200 -0.055 0.000 2.057 136 E HA 0.113 4.493 4.350 0.049 0.000 0.190 136 E C 0.893 177.472 176.600 -0.035 0.000 0.969 136 E CA 0.730 57.099 56.400 -0.050 0.000 0.812 136 E CB -0.838 28.823 29.700 -0.064 0.000 0.777 136 E HN 0.502 nan 8.360 nan 0.000 0.455 137 N N 0.829 119.511 118.700 -0.030 0.000 2.641 137 N HA -0.168 4.601 4.740 0.049 0.000 0.267 137 N C 0.140 175.637 175.510 -0.021 0.000 1.087 137 N CA 0.817 53.856 53.050 -0.018 0.000 0.731 137 N CB -2.403 36.074 38.487 -0.018 0.000 0.886 137 N HN 0.281 nan 8.380 nan 0.000 0.547 138 S N 0.355 116.043 115.700 -0.021 0.000 2.738 138 S HA 0.417 4.916 4.470 0.049 0.000 0.227 138 S C 0.267 174.855 174.600 -0.020 0.000 1.311 138 S CA 0.537 58.723 58.200 -0.023 0.000 1.249 138 S CB -0.792 62.393 63.200 -0.025 0.000 1.030 138 S HN 1.466 nan 8.310 nan 0.000 0.512 142 S N -0.465 115.431 115.700 0.326 0.000 2.645 142 S HA 0.539 5.039 4.470 0.049 0.000 0.266 142 S C 1.667 176.499 174.600 0.386 0.000 1.258 142 S CA -0.702 57.703 58.200 0.341 0.000 0.990 142 S CB 1.288 64.564 63.200 0.126 0.000 0.967 142 S HN 0.156 nan 8.310 nan 0.000 0.556 143 L N 0.495 121.776 121.223 0.096 0.000 2.079 143 L HA -0.115 4.255 4.340 0.049 0.000 0.210 143 L C 2.806 179.719 176.870 0.072 0.000 1.081 143 L CA 1.729 56.536 54.840 -0.055 0.000 0.752 143 L CB -0.578 41.300 42.059 -0.302 0.000 0.896 143 L HN 0.840 nan 8.230 nan 0.000 0.433 144 K N 0.550 120.975 120.400 0.043 0.000 2.147 144 K HA -0.186 4.163 4.320 0.049 0.000 0.205 144 K C 1.779 178.398 176.600 0.030 0.000 1.049 144 K CA 1.338 57.645 56.287 0.033 0.000 0.936 144 K CB 0.082 32.588 32.500 0.010 0.000 0.722 144 K HN 0.361 nan 8.250 nan 0.000 0.446 145 E N -0.855 119.363 120.200 0.031 0.000 2.427 145 E HA -0.100 4.279 4.350 0.049 0.000 0.196 145 E C 0.398 176.857 176.600 -0.236 0.000 1.028 145 E CA 0.464 56.806 56.400 -0.098 0.000 0.864 145 E CB 0.150 29.767 29.700 -0.138 0.000 0.813 145 E HN 0.260 nan 8.360 nan 0.000 0.514 146 F N -0.155 119.831 119.950 0.061 0.000 2.684 146 F HA 0.282 4.839 4.527 0.049 0.000 0.298 146 F C 1.293 177.114 175.800 0.034 0.000 1.120 146 F CA 0.073 58.112 58.000 0.066 0.000 1.332 146 F CB 1.061 40.139 39.000 0.129 0.000 0.986 146 F HN -0.022 nan 8.300 nan 0.000 0.524 147 G N 1.266 110.135 108.800 0.115 0.000 2.160 147 G HA2 -0.313 3.676 3.960 0.049 0.000 0.251 147 G HA3 -0.313 3.676 3.960 0.049 0.000 0.251 147 G C 0.118 175.057 174.900 0.066 0.000 1.008 147 G CA -0.065 45.079 45.100 0.073 0.000 0.724 147 G HN 0.362 nan 8.290 nan 0.000 0.514 148 I N 1.070 121.681 120.570 0.069 0.000 2.330 148 I HA 0.275 4.475 4.170 0.049 0.000 0.289 148 I C -0.112 176.018 176.117 0.022 0.000 1.001 148 I CA -1.053 60.263 61.300 0.026 0.000 1.193 148 I CB 0.988 38.977 38.000 -0.018 0.000 1.345 148 I HN -0.039 nan 8.210 nan 0.000 0.461 149 N N 5.058 123.772 118.700 0.023 0.000 2.463 149 N HA 0.289 5.059 4.740 0.049 0.000 0.270 149 N C -1.019 174.535 175.510 0.073 0.000 1.205 149 N CA -0.248 52.826 53.050 0.041 0.000 0.974 149 N CB 1.109 39.609 38.487 0.021 0.000 1.197 149 N HN 0.458 nan 8.380 nan 0.000 0.504 150 Y N -0.093 120.179 120.300 -0.047 0.000 2.409 150 Y HA 0.503 5.082 4.550 0.049 0.000 0.343 150 Y C -0.612 175.267 175.900 -0.035 0.000 0.973 150 Y CA -0.749 57.318 58.100 -0.055 0.000 1.064 150 Y CB 1.233 39.646 38.460 -0.078 0.000 1.207 150 Y HN 0.367 nan 8.280 nan 0.000 0.452 151 K N 2.849 122.781 120.400 -0.780 0.000 2.378 151 K HA 0.566 4.915 4.320 0.049 0.000 0.244 151 K C -1.776 174.300 176.600 -0.872 0.000 1.039 151 K CA -0.784 55.157 56.287 -0.577 0.000 0.863 151 K CB 1.992 34.323 32.500 -0.281 0.000 1.326 151 K HN 0.771 nan 8.250 nan 0.000 0.460 152 Q N 0.732 120.283 119.800 -0.415 0.000 2.386 152 Q HA 0.543 4.912 4.340 0.049 0.000 0.274 152 Q C -1.931 174.015 176.000 -0.090 0.000 1.011 152 Q CA -0.789 54.866 55.803 -0.247 0.000 0.867 152 Q CB 2.099 30.773 28.738 -0.106 0.000 1.409 152 Q HN 0.325 nan 8.270 nan 0.000 0.395 153 V N 3.214 123.106 119.914 -0.038 0.000 2.488 153 V HA 0.277 4.427 4.120 0.049 0.000 0.293 153 V C -0.909 175.197 176.094 0.020 0.000 1.027 153 V CA -0.816 61.478 62.300 -0.010 0.000 0.862 153 V CB 1.718 33.531 31.823 -0.017 0.000 1.008 153 V HN 0.807 nan 8.190 nan 0.000 0.428 154 D N 2.992 123.411 120.400 0.031 0.000 2.361 154 D HA 0.401 5.070 4.640 0.049 0.000 0.239 154 D C 0.298 176.619 176.300 0.036 0.000 1.200 154 D CA 0.026 54.053 54.000 0.045 0.000 0.915 154 D CB 0.837 41.667 40.800 0.050 0.000 1.170 154 D HN 0.319 nan 8.370 nan 0.000 0.444 155 L N 0.809 122.057 121.223 0.042 0.000 2.453 155 L HA 0.207 4.576 4.340 0.049 0.000 0.261 155 L C 1.260 178.149 176.870 0.031 0.000 1.179 155 L CA -0.387 54.472 54.840 0.032 0.000 0.813 155 L CB 0.371 42.451 42.059 0.035 0.000 1.110 155 L HN 0.122 nan 8.230 nan 0.000 0.466 156 K N 0.579 120.992 120.400 0.023 0.000 2.132 156 K HA 0.127 4.476 4.320 0.049 0.000 0.240 156 K C 1.325 177.942 176.600 0.029 0.000 1.036 156 K CA 0.349 56.649 56.287 0.022 0.000 0.888 156 K CB 0.329 32.837 32.500 0.014 0.000 1.071 156 K HN 0.676 nan 8.250 nan 0.000 0.502 157 E N 1.501 121.718 120.200 0.029 0.000 2.085 157 E HA -0.240 4.139 4.350 0.049 0.000 0.194 157 E C 1.393 178.014 176.600 0.036 0.000 0.994 157 E CA 2.165 58.586 56.400 0.036 0.000 0.801 157 E CB -0.959 28.760 29.700 0.031 0.000 0.743 157 E HN 0.806 nan 8.360 nan 0.000 0.453 158 D N -2.015 118.399 120.400 0.024 0.000 2.310 158 D HA 0.184 4.854 4.640 0.049 0.000 0.212 158 D C 1.639 177.946 176.300 0.012 0.000 0.965 158 D CA 1.658 55.668 54.000 0.017 0.000 0.879 158 D CB -0.038 40.767 40.800 0.008 0.000 0.921 158 D HN 0.980 nan 8.370 nan 0.000 0.510 159 G N -0.287 108.523 108.800 0.016 0.000 2.284 159 G HA2 -0.251 3.738 3.960 0.049 0.000 0.216 159 G HA3 -0.251 3.738 3.960 0.049 0.000 0.216 159 G C 0.278 175.180 174.900 0.003 0.000 1.009 159 G CA -0.002 45.104 45.100 0.011 0.000 0.625 159 G HN 0.455 nan 8.290 nan 0.000 0.501 160 K N 2.249 122.648 120.400 -0.001 0.000 2.219 160 K HA 0.411 4.761 4.320 0.049 0.000 0.258 160 K C -2.169 174.431 176.600 -0.001 0.000 1.008 160 K CA -1.179 55.104 56.287 -0.006 0.000 0.928 160 K CB 0.810 33.305 32.500 -0.010 0.000 0.983 160 K HN 0.155 nan 8.250 nan 0.000 0.484 161 P HA -0.050 nan 4.420 nan 0.000 0.271 161 P C -0.742 176.558 177.300 -0.001 0.000 1.216 161 P CA -0.108 62.990 63.100 -0.003 0.000 0.776 161 P CB 0.417 32.111 31.700 -0.010 0.000 0.881 162 N N 2.818 121.519 118.700 0.002 0.000 2.895 162 N HA 0.063 4.833 4.740 0.049 0.000 0.277 162 N C 1.195 176.704 175.510 -0.002 0.000 1.185 162 N CA -0.032 53.019 53.050 0.001 0.000 1.106 162 N CB -0.875 37.615 38.487 0.005 0.000 1.422 162 N HN 0.328 nan 8.380 nan 0.000 0.521 163 L N 0.819 122.040 121.223 -0.004 0.000 2.127 163 L HA -0.181 4.189 4.340 0.049 0.000 0.211 163 L C 1.681 178.548 176.870 -0.006 0.000 1.089 163 L CA 1.061 55.898 54.840 -0.006 0.000 0.757 163 L CB -0.097 41.958 42.059 -0.007 0.000 0.899 163 L HN 0.345 nan 8.230 nan 0.000 0.434 164 E N 0.141 120.338 120.200 -0.004 0.000 2.031 164 E HA -0.255 4.125 4.350 0.049 0.000 0.193 164 E C 2.070 178.667 176.600 -0.005 0.000 0.994 164 E CA 1.219 57.617 56.400 -0.004 0.000 0.800 164 E CB -0.098 29.600 29.700 -0.002 0.000 0.752 164 E HN 0.291 nan 8.360 nan 0.000 0.447 165 E N 0.265 120.462 120.200 -0.005 0.000 2.150 165 E HA -0.079 4.300 4.350 0.049 0.000 0.193 165 E C 1.770 178.364 176.600 -0.011 0.000 0.985 165 E CA 0.710 57.106 56.400 -0.006 0.000 0.814 165 E CB -0.157 29.540 29.700 -0.004 0.000 0.752 165 E HN 0.284 nan 8.360 nan 0.000 0.466 166 I N 0.481 121.045 120.570 -0.010 0.000 2.226 166 I HA -0.258 3.942 4.170 0.049 0.000 0.245 166 I C 2.156 178.265 176.117 -0.013 0.000 1.100 166 I CA 1.373 62.666 61.300 -0.013 0.000 1.374 166 I CB -0.287 37.706 38.000 -0.011 0.000 1.057 166 I HN 0.178 nan 8.210 nan 0.000 0.413 167 E N 0.819 121.013 120.200 -0.010 0.000 2.051 167 E HA -0.283 4.096 4.350 0.049 0.000 0.192 167 E C 2.173 178.767 176.600 -0.010 0.000 0.991 167 E CA 1.247 57.642 56.400 -0.009 0.000 0.799 167 E CB -0.112 29.584 29.700 -0.007 0.000 0.748 167 E HN 0.338 nan 8.360 nan 0.000 0.449 168 K N 0.830 121.224 120.400 -0.010 0.000 2.103 168 K HA -0.150 4.199 4.320 0.049 0.000 0.207 168 K C 2.050 178.642 176.600 -0.014 0.000 1.048 168 K CA 1.072 57.353 56.287 -0.010 0.000 0.930 168 K CB 0.078 32.573 32.500 -0.008 0.000 0.716 168 K HN -0.032 nan 8.250 nan 0.000 0.444 169 V N 1.448 121.351 119.914 -0.018 0.000 2.427 169 V HA -0.218 3.932 4.120 0.049 0.000 0.248 169 V C 2.223 178.302 176.094 -0.025 0.000 1.051 169 V CA 1.418 63.703 62.300 -0.025 0.000 1.048 169 V CB -0.276 31.526 31.823 -0.035 0.000 0.666 169 V HN 0.313 nan 8.190 nan 0.000 0.456 170 L N -0.618 120.593 121.223 -0.020 0.000 2.072 170 L HA -0.141 4.229 4.340 0.049 0.000 0.205 170 L C 2.573 179.435 176.870 -0.012 0.000 1.079 170 L CA 1.567 56.397 54.840 -0.016 0.000 0.752 170 L CB -0.541 41.511 42.059 -0.012 0.000 0.906 170 L HN 0.255 nan 8.230 nan 0.000 0.436 171 K N 0.237 120.630 120.400 -0.011 0.000 2.057 171 K HA -0.174 4.176 4.320 0.049 0.000 0.207 171 K C 2.260 178.855 176.600 -0.009 0.000 1.049 171 K CA 1.677 57.959 56.287 -0.008 0.000 0.931 171 K CB -0.238 32.258 32.500 -0.007 0.000 0.714 171 K HN 0.379 nan 8.250 nan 0.000 0.440 172 E N 1.493 121.687 120.200 -0.011 0.000 2.347 172 E HA -0.110 4.269 4.350 0.049 0.000 0.196 172 E C 0.061 176.654 176.600 -0.012 0.000 1.008 172 E CA 1.133 57.527 56.400 -0.011 0.000 0.852 172 E CB -0.146 29.547 29.700 -0.012 0.000 0.783 172 E HN 0.229 nan 8.360 nan 0.000 0.505 173 D N -1.202 119.189 120.400 -0.014 0.000 2.402 173 D HA 0.226 4.896 4.640 0.049 0.000 0.252 173 D C 0.137 176.429 176.300 -0.013 0.000 1.294 173 D CA -0.400 53.591 54.000 -0.015 0.000 0.948 173 D CB 0.943 41.729 40.800 -0.023 0.000 1.202 173 D HN 0.203 nan 8.370 nan 0.000 0.561 174 E N 0.813 121.007 120.200 -0.009 0.000 2.427 174 E HA -0.083 4.297 4.350 0.049 0.000 0.196 174 E C 1.591 178.187 176.600 -0.006 0.000 1.028 174 E CA 0.506 56.902 56.400 -0.006 0.000 0.864 174 E CB 0.258 29.956 29.700 -0.004 0.000 0.813 174 E HN 0.491 nan 8.360 nan 0.000 0.514 175 S N 0.811 116.507 115.700 -0.008 0.000 2.447 175 S HA -0.057 4.443 4.470 0.049 0.000 0.233 175 S C 1.080 175.675 174.600 -0.009 0.000 1.006 175 S CA 0.092 58.288 58.200 -0.006 0.000 0.957 175 S CB -0.413 62.783 63.200 -0.006 0.000 0.773 175 S HN 0.112 nan 8.310 nan 0.000 0.507 176 I N 3.589 124.151 120.570 -0.014 0.000 2.578 176 I HA 0.018 4.218 4.170 0.049 0.000 0.286 176 I C 1.600 177.713 176.117 -0.007 0.000 1.126 176 I CA 0.270 61.560 61.300 -0.016 0.000 1.380 176 I CB 0.577 38.563 38.000 -0.023 0.000 1.408 176 I HN 0.422 nan 8.210 nan 0.000 0.532 177 T N 3.996 118.547 114.554 -0.005 0.000 3.001 177 T HA 0.286 4.666 4.350 0.049 0.000 0.251 177 T C 0.161 174.866 174.700 0.008 0.000 1.040 177 T CA -0.116 61.985 62.100 0.001 0.000 0.985 177 T CB 0.351 69.219 68.868 -0.000 0.000 1.011 177 T HN 0.416 nan 8.240 nan 0.000 0.509 178 L N 1.350 122.579 121.223 0.009 0.000 2.431 178 L HA 0.763 5.133 4.340 0.049 0.000 0.266 178 L C -1.895 175.006 176.870 0.051 0.000 0.978 178 L CA -1.105 53.754 54.840 0.031 0.000 0.822 178 L CB 2.351 44.417 42.059 0.012 0.000 1.310 178 L HN -0.098 nan 8.230 nan 0.000 0.409 179 V N 3.813 123.777 119.914 0.083 0.000 2.448 179 V HA 0.380 4.530 4.120 0.049 0.000 0.295 179 V C -0.464 175.733 176.094 0.171 0.000 1.025 179 V CA -0.553 61.802 62.300 0.091 0.000 0.859 179 V CB 1.401 33.251 31.823 0.044 0.000 0.988 179 V HN 0.713 nan 8.190 nan 0.000 0.431 180 H N 6.050 125.182 119.070 0.103 0.000 2.489 180 H HA 0.596 5.182 4.556 0.049 0.000 0.322 180 H C -1.297 174.074 175.328 0.072 0.000 1.091 180 H CA -0.565 55.579 56.048 0.160 0.000 1.291 180 H CB 1.381 31.264 29.762 0.202 0.000 1.436 180 H HN 0.557 nan 8.280 nan 0.000 0.480 181 I N 5.194 125.411 120.570 -0.589 0.000 2.468 181 I HA 0.098 4.297 4.170 0.049 0.000 0.284 181 I C -0.300 175.462 176.117 -0.590 0.000 1.038 181 I CA -0.539 60.483 61.300 -0.464 0.000 1.083 181 I CB 2.091 39.943 38.000 -0.247 0.000 1.223 181 I HN 0.477 nan 8.210 nan 0.000 0.443 182 Q N 6.165 125.708 119.800 -0.429 0.000 2.322 182 Q HA 0.277 4.646 4.340 0.049 0.000 0.256 182 Q C 0.901 176.829 176.000 -0.120 0.000 0.960 182 Q CA -0.340 55.335 55.803 -0.213 0.000 0.934 182 Q CB 1.347 30.095 28.738 0.016 0.000 1.200 182 Q HN 0.636 nan 8.270 nan 0.000 0.435 183 R N 2.419 122.846 120.500 -0.121 0.000 2.075 183 R HA 0.021 4.391 4.340 0.049 0.000 0.226 183 R C 0.640 176.925 176.300 -0.025 0.000 1.114 183 R CA 0.785 56.840 56.100 -0.074 0.000 0.972 183 R CB 0.129 30.382 30.300 -0.078 0.000 0.869 183 R HN 0.544 nan 8.270 nan 0.000 0.437 184 S N -0.431 115.270 115.700 0.002 0.000 2.572 184 S HA 0.018 4.518 4.470 0.049 0.000 0.279 184 S C 0.801 175.425 174.600 0.039 0.000 1.341 184 S CA -0.270 57.956 58.200 0.044 0.000 1.043 184 S CB 1.445 64.725 63.200 0.132 0.000 0.887 184 S HN 0.373 nan 8.310 nan 0.000 0.516 185 T N 4.403 118.974 114.554 0.028 0.000 2.701 185 T HA 0.241 4.620 4.350 0.049 0.000 0.263 185 T C 1.382 176.135 174.700 0.087 0.000 1.040 185 T CA 1.050 63.176 62.100 0.044 0.000 1.147 185 T CB -1.213 67.666 68.868 0.019 0.000 0.865 185 T HN 1.277 nan 8.240 nan 0.000 0.426 186 G N 0.768 109.612 108.800 0.072 0.000 2.514 186 G HA2 -0.262 3.727 3.960 0.049 0.000 0.265 186 G HA3 -0.262 3.727 3.960 0.049 0.000 0.265 186 G C -0.394 174.539 174.900 0.056 0.000 1.150 186 G CA 0.034 45.199 45.100 0.109 0.000 0.959 186 G HN 0.419 nan 8.290 nan 0.000 0.556 187 Y N 3.343 123.547 120.300 -0.160 0.000 2.830 187 Y HA 0.514 5.094 4.550 0.049 0.000 0.371 187 Y C 1.254 177.224 175.900 0.117 0.000 1.246 187 Y CA 0.047 58.056 58.100 -0.152 0.000 1.890 187 Y CB 0.266 38.645 38.460 -0.135 0.000 1.995 187 Y HN 0.925 nan 8.280 nan 0.000 0.430 188 G N -0.834 108.147 108.800 0.302 0.000 2.659 188 G HA2 0.253 4.243 3.960 0.049 0.000 0.296 188 G HA3 0.253 4.243 3.960 0.049 0.000 0.296 188 G C -1.806 173.282 174.900 0.314 0.000 1.369 188 G CA -0.683 44.585 45.100 0.281 0.000 0.937 188 G HN 0.341 nan 8.290 nan 0.000 0.485 189 W N 2.261 123.619 121.300 0.095 0.000 2.024 189 W HA 0.619 5.308 4.660 0.049 0.000 0.318 189 W C 0.052 176.595 176.519 0.039 0.000 0.817 189 W CA -0.368 57.010 57.345 0.056 0.000 1.745 189 W CB 0.544 30.024 29.460 0.034 0.000 1.940 189 W HN 0.932 nan 8.180 nan 0.000 0.346 190 R N 0.559 121.026 120.500 -0.055 0.000 2.817 190 R HA 0.800 5.170 4.340 0.049 0.000 0.268 190 R C -0.261 175.965 176.300 -0.124 0.000 1.027 190 R CA -0.248 55.822 56.100 -0.048 0.000 0.928 190 R CB 0.380 30.697 30.300 0.028 0.000 1.228 190 R HN 0.426 nan 8.270 nan 0.000 0.469 191 R N 0.394 120.842 120.500 -0.086 0.000 2.643 191 R HA 0.730 5.100 4.340 0.049 0.000 0.270 191 R C 0.919 177.177 176.300 -0.070 0.000 1.061 191 R CA 0.195 56.239 56.100 -0.092 0.000 1.107 191 R CB -0.228 nan 30.300 nan 0.000 0.999 191 R HN 2.215 nan 8.270 nan 0.000 0.460 192 A N 1.064 123.838 122.820 -0.076 0.000 2.483 192 A HA 0.471 4.820 4.320 0.049 0.000 0.238 192 A C 0.150 177.708 177.584 -0.044 0.000 1.070 192 A CA -0.280 51.723 52.037 -0.057 0.000 0.770 192 A CB 0.312 19.275 19.000 -0.060 0.000 1.008 192 A HN 0.978 nan 8.150 nan 0.000 0.497 193 L N 3.458 124.660 121.223 -0.035 0.000 2.282 193 L HA 0.387 4.756 4.340 0.049 0.000 0.287 193 L C -0.170 176.677 176.870 -0.038 0.000 1.075 193 L CA 0.220 55.039 54.840 -0.035 0.000 0.839 193 L CB -0.332 41.706 42.059 -0.035 0.000 1.219 193 L HN 0.613 nan 8.230 nan 0.000 0.434 194 L N 4.185 125.385 121.223 -0.038 0.000 2.479 194 L HA 0.220 4.589 4.340 0.049 0.000 0.249 194 L C 1.495 178.342 176.870 -0.038 0.000 1.178 194 L CA -0.895 53.922 54.840 -0.038 0.000 0.811 194 L CB 0.321 42.357 42.059 -0.039 0.000 1.187 194 L HN 0.478 nan 8.230 nan 0.000 0.480 195 I N 0.346 120.895 120.570 -0.036 0.000 2.208 195 I HA -0.251 3.948 4.170 0.049 0.000 0.245 195 I C 2.423 178.520 176.117 -0.033 0.000 1.097 195 I CA 1.447 62.727 61.300 -0.034 0.000 1.363 195 I CB -0.868 37.114 38.000 -0.030 0.000 1.051 195 I HN 0.830 nan 8.210 nan 0.000 0.413 196 E N 0.999 121.179 120.200 -0.033 0.000 2.097 196 E HA -0.276 4.104 4.350 0.049 0.000 0.196 196 E C 1.614 178.197 176.600 -0.029 0.000 1.000 196 E CA 1.886 58.267 56.400 -0.031 0.000 0.804 196 E CB 0.109 29.789 29.700 -0.033 0.000 0.740 196 E HN 0.426 nan 8.360 nan 0.000 0.454 197 D N 0.212 120.593 120.400 -0.031 0.000 2.149 197 D HA -0.103 4.566 4.640 0.049 0.000 0.201 197 D C 2.068 178.348 176.300 -0.033 0.000 0.972 197 D CA 0.770 54.752 54.000 -0.030 0.000 0.835 197 D CB -0.177 40.605 40.800 -0.031 0.000 0.966 197 D HN 0.332 nan 8.370 nan 0.000 0.476 198 I N 0.865 121.411 120.570 -0.039 0.000 2.286 198 I HA -0.240 3.959 4.170 0.049 0.000 0.248 198 I C 2.433 178.528 176.117 -0.036 0.000 1.115 198 I CA 0.928 62.201 61.300 -0.046 0.000 1.392 198 I CB -0.149 37.817 38.000 -0.056 0.000 1.065 198 I HN -0.043 nan 8.210 nan 0.000 0.418 199 K N 0.878 121.260 120.400 -0.029 0.000 2.103 199 K HA -0.172 4.178 4.320 0.049 0.000 0.207 199 K C 2.229 178.817 176.600 -0.019 0.000 1.048 199 K CA 1.714 57.988 56.287 -0.022 0.000 0.930 199 K CB 0.057 32.546 32.500 -0.020 0.000 0.716 199 K HN 0.178 nan 8.250 nan 0.000 0.444 200 S N 1.073 116.761 115.700 -0.021 0.000 2.356 200 S HA -0.111 4.388 4.470 0.049 0.000 0.223 200 S C 1.875 176.465 174.600 -0.017 0.000 1.032 200 S CA 1.344 59.533 58.200 -0.017 0.000 1.005 200 S CB -0.230 62.960 63.200 -0.018 0.000 0.867 200 S HN 0.284 nan 8.310 nan 0.000 0.449 201 I N 1.102 121.659 120.570 -0.022 0.000 2.226 201 I HA -0.157 4.042 4.170 0.049 0.000 0.245 201 I C 2.203 178.310 176.117 -0.018 0.000 1.100 201 I CA 0.928 62.215 61.300 -0.022 0.000 1.374 201 I CB -0.550 37.431 38.000 -0.032 0.000 1.057 201 I HN 0.157 nan 8.210 nan 0.000 0.413 202 V N 0.870 120.772 119.914 -0.019 0.000 2.229 202 V HA -0.294 3.855 4.120 0.049 0.000 0.243 202 V C 2.146 178.235 176.094 -0.007 0.000 1.042 202 V CA 2.136 64.429 62.300 -0.012 0.000 1.000 202 V CB -0.707 31.108 31.823 -0.013 0.000 0.637 202 V HN 0.365 nan 8.190 nan 0.000 0.446 203 D N -0.542 119.853 120.400 -0.008 0.000 2.170 203 D HA -0.240 4.429 4.640 0.049 0.000 0.193 203 D C 2.152 178.449 176.300 -0.005 0.000 1.004 203 D CA 1.863 55.860 54.000 -0.005 0.000 0.860 203 D CB -0.724 40.072 40.800 -0.007 0.000 0.931 203 D HN 0.555 nan 8.370 nan 0.000 0.448 204 C N 0.582 119.878 119.300 -0.007 0.000 2.436 204 C HA -0.112 4.377 4.460 0.049 0.000 0.277 204 C C 2.961 177.948 174.990 -0.005 0.000 1.241 204 C CA 1.537 60.551 59.018 -0.006 0.000 1.721 204 C CB -0.970 26.765 27.740 -0.008 0.000 2.043 204 C HN 0.296 nan 8.230 nan 0.000 0.472 205 V N -0.502 119.409 119.914 -0.004 0.000 2.548 205 V HA 0.010 4.160 4.120 0.049 0.000 0.249 205 V C 2.433 178.528 176.094 0.001 0.000 1.055 205 V CA 2.372 64.671 62.300 -0.002 0.000 1.065 205 V CB -0.994 30.829 31.823 -0.001 0.000 0.681 205 V HN 0.457 nan 8.190 nan 0.000 0.462 206 K N 1.417 121.818 120.400 0.002 0.000 2.217 206 K HA -0.036 4.313 4.320 0.049 0.000 0.202 206 K C 2.027 178.629 176.600 0.003 0.000 1.051 206 K CA 1.359 57.648 56.287 0.004 0.000 0.952 206 K CB -0.545 31.958 32.500 0.005 0.000 0.736 206 K HN 0.621 nan 8.250 nan 0.000 0.453 207 N N 0.350 119.051 118.700 0.001 0.000 2.216 207 N HA -0.051 4.719 4.740 0.049 0.000 0.183 207 N C 1.400 176.910 175.510 0.000 0.000 1.017 207 N CA 1.272 54.322 53.050 0.000 0.000 0.861 207 N CB 0.035 38.521 38.487 -0.001 0.000 0.986 207 N HN 0.195 nan 8.380 nan 0.000 0.428 208 I N -0.978 119.592 120.570 -0.000 0.000 2.233 208 I HA -0.065 4.134 4.170 0.049 0.000 0.243 208 I C 0.743 176.860 176.117 0.001 0.000 1.093 208 I CA 0.603 61.902 61.300 -0.001 0.000 1.380 208 I CB 0.089 38.088 38.000 -0.002 0.000 1.067 208 I HN 0.072 nan 8.210 nan 0.000 0.413 209 R N -0.220 120.281 120.500 0.002 0.000 2.659 209 R HA 0.063 4.433 4.340 0.049 0.000 0.290 209 R C 0.529 176.832 176.300 0.006 0.000 1.253 209 R CA -0.155 55.947 56.100 0.004 0.000 1.010 209 R CB 1.247 31.548 30.300 0.003 0.000 1.236 209 R HN -0.287 nan 8.270 nan 0.000 0.413 210 K N 2.251 122.655 120.400 0.007 0.000 2.209 210 K HA -0.088 4.262 4.320 0.049 0.000 0.204 210 K C 0.532 177.139 176.600 0.012 0.000 1.048 210 K CA 2.162 58.454 56.287 0.010 0.000 0.940 210 K CB -0.117 32.389 32.500 0.010 0.000 0.729 210 K HN 0.649 nan 8.250 nan 0.000 0.451 211 D N 0.300 120.707 120.400 0.012 0.000 2.371 211 D HA 0.088 4.758 4.640 0.049 0.000 0.221 211 D C 0.609 176.918 176.300 0.015 0.000 0.986 211 D CA 0.386 54.394 54.000 0.014 0.000 0.899 211 D CB -0.300 40.507 40.800 0.012 0.000 0.902 211 D HN 0.448 nan 8.370 nan 0.000 0.530 212 I N 1.479 122.057 120.570 0.015 0.000 2.588 212 I HA 0.011 4.211 4.170 0.049 0.000 0.283 212 I C 0.706 176.839 176.117 0.026 0.000 1.119 212 I CA -0.171 61.139 61.300 0.017 0.000 1.419 212 I CB 0.913 38.921 38.000 0.014 0.000 1.394 212 I HN -0.287 nan 8.210 nan 0.000 0.562 213 I N 5.786 126.377 120.570 0.035 0.000 2.325 213 I HA 0.126 4.325 4.170 0.049 0.000 0.291 213 I C -0.261 175.902 176.117 0.077 0.000 1.019 213 I CA -0.260 61.072 61.300 0.053 0.000 1.302 213 I CB 0.901 38.933 38.000 0.054 0.000 1.401 213 I HN 0.576 nan 8.210 nan 0.000 0.485 214 C N 7.284 126.627 119.300 0.071 0.000 2.158 214 C HA 0.232 4.721 4.460 0.049 0.000 0.350 214 C C 0.230 175.278 174.990 0.097 0.000 1.064 214 C CA -0.580 58.477 59.018 0.065 0.000 1.507 214 C CB -1.618 26.134 27.740 0.019 0.000 1.934 214 C HN 0.484 nan 8.230 nan 0.000 0.479 215 F N 3.548 123.488 119.950 -0.018 0.000 2.427 215 F HA 0.565 5.122 4.527 0.049 0.000 0.352 215 F C -0.127 175.632 175.800 -0.067 0.000 1.100 215 F CA -0.207 57.780 58.000 -0.023 0.000 1.191 215 F CB 0.756 39.770 39.000 0.023 0.000 1.128 215 F HN 0.279 nan 8.300 nan 0.000 0.533 216 V N 5.818 125.225 119.914 -0.845 0.000 2.443 216 V HA 0.159 4.309 4.120 0.049 0.000 0.293 216 V C -0.711 174.863 176.094 -0.867 0.000 1.021 216 V CA -1.022 60.858 62.300 -0.700 0.000 0.848 216 V CB 1.384 32.978 31.823 -0.381 0.000 0.998 216 V HN 0.646 nan 8.190 nan 0.000 0.424 217 D N 3.782 123.778 120.400 -0.674 0.000 2.342 217 D HA 0.019 4.688 4.640 0.049 0.000 0.260 217 D C 0.682 176.798 176.300 -0.307 0.000 1.278 217 D CA 0.396 54.146 54.000 -0.417 0.000 0.910 217 D CB 0.585 41.298 40.800 -0.146 0.000 1.079 217 D HN 0.537 nan 8.370 nan 0.000 0.496 218 N N 2.580 121.099 118.700 -0.302 0.000 2.268 218 N HA 0.030 4.800 4.740 0.049 0.000 0.204 218 N C -0.577 174.877 175.510 -0.094 0.000 1.124 218 N CA -0.360 52.583 53.050 -0.179 0.000 0.838 218 N CB -0.058 38.330 38.487 -0.165 0.000 0.994 218 N HN 0.321 nan 8.380 nan 0.000 0.489 219 C N 0.711 119.924 119.300 -0.145 0.000 2.657 219 C HA -0.010 4.479 4.460 0.049 0.000 0.420 219 C C 0.719 175.695 174.990 -0.023 0.000 1.323 219 C CA 0.239 59.156 59.018 -0.169 0.000 1.894 219 C CB -1.540 26.013 27.740 -0.313 0.000 2.681 219 C HN 0.717 nan 8.230 nan 0.000 0.613 220 Y N 0.060 120.368 120.300 0.014 0.000 4.916 220 Y HA -0.266 4.313 4.550 0.048 0.000 0.247 220 Y C 1.777 177.691 175.900 0.023 0.000 0.962 220 Y CA 1.487 59.603 58.100 0.026 0.000 1.933 220 Y CB -1.832 36.634 38.460 0.010 0.000 1.451 220 Y HN 0.879 nan 8.280 nan 0.000 0.539 221 G N -0.693 108.187 108.800 0.134 0.000 3.277 221 G HA2 0.300 4.290 3.960 0.049 0.000 0.243 221 G HA3 0.300 4.290 3.960 0.049 0.000 0.243 221 G C -0.019 174.901 174.900 0.033 0.000 1.107 221 G CA -0.225 44.918 45.100 0.072 0.000 0.771 221 G HN 0.270 nan 8.290 nan 0.000 0.544 222 E N 0.724 120.942 120.200 0.031 0.000 2.366 222 E HA 0.423 4.803 4.350 0.049 0.000 0.266 222 E C -0.066 176.475 176.600 -0.098 0.000 1.015 222 E CA -0.183 56.122 56.400 -0.158 0.000 0.906 222 E CB 0.245 29.850 29.700 -0.158 0.000 0.979 222 E HN 0.227 nan 8.360 nan 0.000 0.443 226 T N -0.876 113.673 114.554 -0.008 0.000 2.833 226 T HA 0.003 4.383 4.350 0.049 0.000 0.269 226 T C 0.902 175.630 174.700 0.047 0.000 1.054 226 T CA 0.961 63.062 62.100 0.002 0.000 1.135 226 T CB -0.040 68.589 68.868 -0.398 0.000 0.869 226 T HN 0.227 nan 8.240 nan 0.000 0.466 227 K N 0.921 121.314 120.400 -0.011 0.000 2.095 227 K HA 0.491 4.841 4.320 0.049 0.000 0.252 227 K C -0.095 176.521 176.600 0.028 0.000 0.977 227 K CA -0.748 55.550 56.287 0.017 0.000 0.900 227 K CB 0.990 33.482 32.500 -0.014 0.000 1.060 227 K HN 0.192 nan 8.250 nan 0.000 0.449 228 E N 0.619 120.851 120.200 0.053 0.000 2.339 228 E HA 0.211 4.591 4.350 0.049 0.000 0.262 228 E C -2.044 174.583 176.600 0.044 0.000 0.934 228 E CA -2.144 54.300 56.400 0.073 0.000 0.802 228 E CB 1.077 30.904 29.700 0.212 0.000 1.275 228 E HN 0.202 nan 8.360 nan 0.000 0.427 229 P HA -0.144 nan 4.420 nan 0.000 0.218 229 P C 1.172 178.466 177.300 -0.010 0.000 1.148 229 P CA 1.910 64.993 63.100 -0.029 0.000 0.822 229 P CB -0.035 31.612 31.700 -0.088 0.000 0.784 230 T N -4.123 110.443 114.554 0.019 0.000 3.007 230 T HA -0.104 4.276 4.350 0.049 0.000 0.270 230 T C 1.143 175.877 174.700 0.058 0.000 1.107 230 T CA 1.103 63.228 62.100 0.041 0.000 1.118 230 T CB -0.791 68.127 68.868 0.082 0.000 0.889 230 T HN 0.049 nan 8.240 nan 0.000 0.506 231 D N 1.494 121.930 120.400 0.060 0.000 2.347 231 D HA 0.057 4.726 4.640 0.049 0.000 0.213 231 D C 1.574 177.889 176.300 0.025 0.000 0.985 231 D CA 0.496 54.526 54.000 0.049 0.000 0.879 231 D CB 0.364 41.196 40.800 0.053 0.000 0.919 231 D HN 0.580 nan 8.370 nan 0.000 0.526 232 V N -3.355 116.566 119.914 0.013 0.000 2.940 232 V HA 0.658 4.807 4.120 0.049 0.000 0.366 232 V C 1.144 177.238 176.094 -0.001 0.000 1.353 232 V CA 0.077 62.378 62.300 0.001 0.000 1.232 232 V CB 0.184 32.001 31.823 -0.011 0.000 1.278 232 V HN 0.130 nan 8.190 nan 0.000 0.546 233 G N -0.085 108.719 108.800 0.008 0.000 2.157 233 G HA2 -0.061 3.929 3.960 0.049 0.000 0.239 233 G HA3 -0.061 3.929 3.960 0.049 0.000 0.239 233 G C 0.446 175.349 174.900 0.005 0.000 0.982 233 G CA 0.079 45.184 45.100 0.008 0.000 0.650 233 G HN 1.819 nan 8.290 nan 0.000 0.527 234 A N 0.430 123.247 122.820 -0.005 0.000 2.492 234 A HA 0.506 4.855 4.320 0.049 0.000 0.254 234 A C 1.249 178.837 177.584 0.007 0.000 1.091 234 A CA 0.794 52.822 52.037 -0.015 0.000 0.768 234 A CB 0.261 19.229 19.000 -0.053 0.000 1.028 234 A HN 0.234 nan 8.150 nan 0.000 0.498 235 D N 0.393 120.809 120.400 0.026 0.000 2.269 235 D HA 0.061 4.730 4.640 0.049 0.000 0.208 235 D C 0.035 176.372 176.300 0.062 0.000 0.963 235 D CA 1.310 55.338 54.000 0.046 0.000 0.864 235 D CB 0.076 40.909 40.800 0.055 0.000 0.936 235 D HN 0.391 nan 8.370 nan 0.000 0.505 236 L N 0.216 121.483 121.223 0.074 0.000 2.591 236 L HA 0.336 4.706 4.340 0.049 0.000 0.257 236 L C -1.680 175.198 176.870 0.013 0.000 0.935 236 L CA -0.770 54.138 54.840 0.113 0.000 0.873 236 L CB 1.942 44.153 42.059 0.253 0.000 1.397 236 L HN -0.064 nan 8.230 nan 0.000 0.414 237 I N 1.216 121.731 120.570 -0.091 0.000 2.934 237 I HA 1.053 5.253 4.170 0.049 0.000 0.306 237 I C -1.026 174.913 176.117 -0.296 0.000 1.110 237 I CA -0.699 60.408 61.300 -0.323 0.000 1.019 237 I CB 2.256 40.052 38.000 -0.341 0.000 1.227 237 I HN 0.847 nan 8.210 nan 0.000 0.434 238 A N 2.280 124.820 122.820 -0.466 0.000 2.549 238 A HA 0.984 5.334 4.320 0.049 0.000 0.297 238 A C -0.610 176.527 177.584 -0.745 0.000 1.061 238 A CA -0.080 51.616 52.037 -0.568 0.000 0.690 238 A CB 1.603 20.508 19.000 -0.158 0.000 1.287 238 A HN 1.418 nan 8.150 nan 0.000 0.402 239 G N -0.682 107.435 108.800 -1.138 0.000 2.600 239 G HA2 0.616 4.606 3.960 0.049 0.000 0.293 239 G HA3 0.616 4.606 3.960 0.049 0.000 0.293 239 G C -0.997 173.650 174.900 -0.421 0.000 1.408 239 G CA 0.296 44.978 45.100 -0.697 0.000 0.782 239 G HN 1.373 nan 8.290 nan 0.000 0.482 240 S N -1.156 114.481 115.700 -0.105 0.000 2.509 240 S HA 0.488 4.987 4.470 0.049 0.000 0.297 240 S C 1.139 175.837 174.600 0.164 0.000 1.118 240 S CA -0.785 57.418 58.200 0.006 0.000 1.074 240 S CB 1.091 64.267 63.200 -0.039 0.000 1.038 240 S HN 0.449 nan 8.310 nan 0.000 0.498 241 L N 4.299 125.631 121.223 0.182 0.000 2.492 241 L HA 0.228 4.597 4.340 0.049 0.000 0.223 241 L C 1.034 177.996 176.870 0.154 0.000 1.132 241 L CA 0.248 55.214 54.840 0.211 0.000 0.850 241 L CB -0.496 41.684 42.059 0.203 0.000 0.966 241 L HN 0.675 nan 8.230 nan 0.000 0.454 245 I N 1.685 122.400 120.570 0.241 0.000 2.567 245 I HA -0.019 4.181 4.170 0.049 0.000 0.257 245 I C 1.593 177.850 176.117 0.232 0.000 1.184 245 I CA 1.546 63.005 61.300 0.265 0.000 1.451 245 I CB -0.103 37.979 38.000 0.137 0.000 1.089 245 I HN 0.379 nan 8.210 nan 0.000 0.441 246 G N -0.233 108.693 108.800 0.210 0.000 2.650 246 G HA2 -0.001 3.988 3.960 0.049 0.000 0.214 246 G HA3 -0.001 3.988 3.960 0.049 0.000 0.214 246 G C 1.320 176.314 174.900 0.156 0.000 1.136 246 G CA 0.427 45.640 45.100 0.187 0.000 0.789 246 G HN 0.601 nan 8.290 nan 0.000 0.536 247 G N -0.561 108.326 108.800 0.146 0.000 2.258 247 G HA2 0.136 4.126 3.960 0.049 0.000 0.274 247 G HA3 0.136 4.126 3.960 0.049 0.000 0.274 247 G C 1.371 176.336 174.900 0.109 0.000 1.021 247 G CA 1.069 46.238 45.100 0.115 0.000 0.798 247 G HN 1.818 nan 8.290 nan 0.000 0.507 248 G N -1.396 107.478 108.800 0.123 0.000 2.212 248 G HA2 -0.370 3.620 3.960 0.049 0.000 0.266 248 G HA3 -0.370 3.620 3.960 0.049 0.000 0.266 248 G C 1.224 176.181 174.900 0.094 0.000 0.978 248 G CA 1.031 46.204 45.100 0.121 0.000 0.632 248 G HN 1.115 nan 8.290 nan 0.000 0.537 249 I N 1.158 121.777 120.570 0.082 0.000 2.810 249 I HA 0.325 4.525 4.170 0.049 0.000 0.262 249 I C 2.061 178.222 176.117 0.073 0.000 1.131 249 I CA 0.494 61.828 61.300 0.056 0.000 1.453 249 I CB -0.288 37.742 38.000 0.050 0.000 1.161 249 I HN 0.336 nan 8.210 nan 0.000 0.444 250 A N 3.601 126.480 122.820 0.099 0.000 2.573 250 A HA -0.008 4.341 4.320 0.049 0.000 0.250 250 A C -1.266 176.370 177.584 0.087 0.000 1.049 250 A CA -0.552 51.547 52.037 0.104 0.000 0.767 250 A CB -0.525 18.555 19.000 0.133 0.000 0.965 250 A HN 0.179 nan 8.150 nan 0.000 0.514 251 P HA -0.007 nan 4.420 nan 0.000 0.217 251 P C 0.706 178.034 177.300 0.046 0.000 1.151 251 P CA 1.708 64.838 63.100 0.049 0.000 0.828 251 P CB 0.286 32.001 31.700 0.024 0.000 0.788 252 T N -3.597 110.987 114.554 0.049 0.000 2.661 252 T HA 0.519 4.898 4.350 0.049 0.000 0.305 252 T C -1.059 173.690 174.700 0.081 0.000 1.535 252 T CA 0.429 62.561 62.100 0.054 0.000 1.000 252 T CB 0.821 69.695 68.868 0.011 0.000 1.811 252 T HN 0.354 nan 8.240 nan 0.000 0.471 253 G N -0.784 108.078 108.800 0.104 0.000 2.655 253 G HA2 0.445 4.435 3.960 0.049 0.000 0.680 253 G HA3 0.445 4.435 3.960 0.049 0.000 0.680 253 G C -0.060 174.961 174.900 0.202 0.000 1.302 253 G CA -0.062 45.140 45.100 0.170 0.000 0.872 253 G HN 1.806 nan 8.290 nan 0.000 0.540 254 G N -1.561 107.402 108.800 0.272 0.000 2.708 254 G HA2 1.045 5.035 3.960 0.049 0.000 0.289 254 G HA3 1.045 5.035 3.960 0.049 0.000 0.289 254 G C -0.995 173.932 174.900 0.045 0.000 1.416 254 G CA 0.317 45.444 45.100 0.044 0.000 0.829 254 G HN 2.163 nan 8.290 nan 0.000 0.480 255 Y N -1.719 118.446 120.300 -0.225 0.000 2.609 255 Y HA 0.879 5.458 4.550 0.049 0.000 0.342 255 Y C -1.475 174.284 175.900 -0.235 0.000 1.058 255 Y CA -1.653 56.340 58.100 -0.179 0.000 1.055 255 Y CB 1.799 40.246 38.460 -0.021 0.000 1.292 255 Y HN 0.543 nan 8.280 nan 0.000 0.476 256 L N 1.941 123.153 121.223 -0.019 0.000 2.466 256 L HA 0.918 5.287 4.340 0.049 0.000 0.258 256 L C -1.239 175.691 176.870 0.100 0.000 0.973 256 L CA -1.100 53.695 54.840 -0.076 0.000 0.826 256 L CB 2.622 44.635 42.059 -0.076 0.000 1.372 256 L HN 1.029 nan 8.230 nan 0.000 0.409 257 A N 1.461 124.298 122.820 0.029 0.000 2.459 257 A HA 0.960 5.310 4.320 0.049 0.000 0.296 257 A C -0.477 177.117 177.584 0.016 0.000 1.039 257 A CA 0.259 52.325 52.037 0.048 0.000 0.698 257 A CB 1.804 20.799 19.000 -0.008 0.000 1.261 257 A HN 0.925 nan 8.150 nan 0.000 0.405 258 G N -0.055 108.777 108.800 0.054 0.000 2.392 258 G HA2 0.627 4.617 3.960 0.049 0.000 0.260 258 G HA3 0.627 4.617 3.960 0.049 0.000 0.260 258 G C -0.094 174.839 174.900 0.055 0.000 1.226 258 G CA 0.448 45.577 45.100 0.049 0.000 0.913 258 G HN 1.704 nan 8.290 nan 0.000 0.483 259 T N -0.997 113.586 114.554 0.049 0.000 2.898 259 T HA 0.368 4.747 4.350 0.049 0.000 0.301 259 T C 1.401 176.124 174.700 0.038 0.000 1.049 259 T CA 0.873 62.999 62.100 0.044 0.000 1.095 259 T CB 1.676 70.569 68.868 0.040 0.000 0.976 259 T HN 0.993 nan 8.240 nan 0.000 0.539 260 K N 1.200 121.622 120.400 0.036 0.000 2.103 260 K HA -0.179 4.171 4.320 0.049 0.000 0.207 260 K C 1.810 178.423 176.600 0.022 0.000 1.048 260 K CA 2.037 58.341 56.287 0.027 0.000 0.930 260 K CB -1.183 31.335 32.500 0.029 0.000 0.716 260 K HN 0.900 nan 8.250 nan 0.000 0.444 261 D N -0.443 119.976 120.400 0.032 0.000 2.097 261 D HA -0.082 4.588 4.640 0.049 0.000 0.195 261 D C 2.007 178.326 176.300 0.032 0.000 0.989 261 D CA 1.857 55.880 54.000 0.038 0.000 0.827 261 D CB -0.516 40.309 40.800 0.041 0.000 0.966 261 D HN 0.487 nan 8.370 nan 0.000 0.456 262 C N 0.422 119.740 119.300 0.030 0.000 2.432 262 C HA -0.054 4.435 4.460 0.049 0.000 0.277 262 C C 2.710 177.705 174.990 0.008 0.000 1.249 262 C CA -0.047 58.986 59.018 0.025 0.000 1.725 262 C CB -0.898 26.866 27.740 0.040 0.000 2.028 262 C HN 0.427 nan 8.230 nan 0.000 0.477 263 I N 1.183 121.756 120.570 0.005 0.000 2.179 263 I HA -0.164 4.035 4.170 0.049 0.000 0.242 263 I C 2.489 178.555 176.117 -0.084 0.000 1.088 263 I CA 1.711 63.003 61.300 -0.013 0.000 1.357 263 I CB -1.518 36.484 38.000 0.004 0.000 1.051 263 I HN 0.515 nan 8.210 nan 0.000 0.409 264 E N 0.732 120.864 120.200 -0.113 0.000 2.051 264 E HA -0.219 4.160 4.350 0.049 0.000 0.192 264 E C 2.176 178.529 176.600 -0.411 0.000 0.991 264 E CA 1.113 57.338 56.400 -0.291 0.000 0.799 264 E CB -0.056 29.554 29.700 -0.150 0.000 0.748 264 E HN 0.447 nan 8.360 nan 0.000 0.449 265 K N 0.049 120.407 120.400 -0.070 0.000 2.097 265 K HA -0.098 4.252 4.320 0.049 0.000 0.206 265 K C 2.191 178.815 176.600 0.039 0.000 1.049 265 K CA 1.514 57.858 56.287 0.096 0.000 0.933 265 K CB -0.057 32.500 32.500 0.096 0.000 0.717 265 K HN 0.062 nan 8.250 nan 0.000 0.442 266 T N 0.514 115.056 114.554 -0.021 0.000 2.857 266 T HA -0.115 4.265 4.350 0.049 0.000 0.266 266 T C 2.067 176.767 174.700 -0.001 0.000 1.048 266 T CA 1.531 63.638 62.100 0.012 0.000 1.139 266 T CB -0.165 68.715 68.868 0.021 0.000 0.874 266 T HN 0.356 nan 8.240 nan 0.000 0.455 267 S N 0.964 116.587 115.700 -0.129 0.000 2.423 267 S HA -0.122 4.378 4.470 0.049 0.000 0.231 267 S C 1.729 176.241 174.600 -0.147 0.000 1.014 267 S CA 0.745 58.837 58.200 -0.180 0.000 0.965 267 S CB -0.816 62.207 63.200 -0.295 0.000 0.785 267 S HN 0.510 nan 8.310 nan 0.000 0.495 268 Y N 1.878 122.178 120.300 -0.000 0.000 2.439 268 Y HA 0.220 4.800 4.550 0.050 0.000 0.292 268 Y C 2.677 178.564 175.900 -0.022 0.000 1.130 268 Y CA 0.602 58.694 58.100 -0.014 0.000 1.254 268 Y CB -0.521 37.933 38.460 -0.009 0.000 1.000 268 Y HN 0.270 nan 8.280 nan 0.000 0.554 269 R N 0.462 121.030 120.500 0.114 0.000 2.080 269 R HA -0.034 4.336 4.340 0.049 0.000 0.222 269 R C 1.960 178.285 176.300 0.043 0.000 1.107 269 R CA 0.788 56.922 56.100 0.057 0.000 0.980 269 R CB -0.992 29.358 30.300 0.083 0.000 0.879 269 R HN 0.289 nan 8.270 nan 0.000 0.439 270 L N 0.065 121.311 121.223 0.038 0.000 2.013 270 L HA -0.118 4.251 4.340 0.049 0.000 0.212 270 L C 0.959 177.788 176.870 -0.069 0.000 1.073 270 L CA 2.215 57.029 54.840 -0.043 0.000 0.753 270 L CB -0.637 41.309 42.059 -0.189 0.000 0.890 270 L HN 0.338 nan 8.230 nan 0.000 0.432 271 T N -1.819 112.703 114.554 -0.053 0.000 2.435 271 T HA 0.525 4.904 4.350 0.049 0.000 0.177 271 T C -0.310 174.399 174.700 0.015 0.000 0.716 271 T CA 0.456 62.532 62.100 -0.040 0.000 1.523 271 T CB 0.454 69.285 68.868 -0.062 0.000 2.878 271 T HN 0.111 nan 8.240 nan 0.000 0.405 272 V N -0.989 118.963 119.914 0.063 0.000 3.147 272 V HA 0.670 4.820 4.120 0.049 0.000 0.306 272 V C -3.338 172.832 176.094 0.126 0.000 1.209 272 V CA -2.978 59.361 62.300 0.065 0.000 1.023 272 V CB 1.483 33.322 31.823 0.026 0.000 1.059 272 V HN 0.274 nan 8.190 nan 0.000 0.435 273 P HA 0.456 nan 4.420 nan 0.000 0.268 273 P C 0.937 178.138 177.300 -0.165 0.000 1.204 273 P CA 1.807 64.766 63.100 -0.236 0.000 0.768 273 P CB 0.951 32.489 31.700 -0.270 0.000 0.842 274 G N 2.030 110.697 108.800 -0.222 0.000 2.254 274 G HA2 -0.247 3.743 3.960 0.049 0.000 0.225 274 G HA3 -0.247 3.743 3.960 0.049 0.000 0.225 274 G C 0.679 175.638 174.900 0.098 0.000 1.003 274 G CA 0.228 45.300 45.100 -0.047 0.000 0.622 274 G HN 0.481 nan 8.290 nan 0.000 0.507 275 I N 0.024 120.699 120.570 0.176 0.000 3.534 275 I HA 0.438 4.637 4.170 0.049 0.000 0.251 275 I C 2.290 178.518 176.117 0.185 0.000 1.136 275 I CA 0.959 62.352 61.300 0.156 0.000 1.475 275 I CB -0.200 37.856 38.000 0.094 0.000 1.526 275 I HN 0.886 nan 8.210 nan 0.000 0.454 276 G N 1.312 110.242 108.800 0.216 0.000 2.565 276 G HA2 -0.324 3.666 3.960 0.049 0.000 0.295 276 G HA3 -0.324 3.666 3.960 0.049 0.000 0.295 276 G C 0.852 175.699 174.900 -0.088 0.000 1.165 276 G CA 0.165 45.250 45.100 -0.025 0.000 0.977 276 G HN 0.582 nan 8.290 nan 0.000 0.546 277 G N -0.253 108.473 108.800 -0.124 0.000 3.434 277 G HA2 0.456 4.446 3.960 0.049 0.000 0.258 277 G HA3 0.456 4.446 3.960 0.049 0.000 0.258 277 G C 0.948 175.813 174.900 -0.057 0.000 1.128 277 G CA 1.305 46.341 45.100 -0.107 0.000 0.792 277 G HN 0.646 nan 8.290 nan 0.000 0.539 278 E N -0.393 119.799 120.200 -0.014 0.000 2.274 278 E HA 0.037 4.416 4.350 0.049 0.000 0.194 278 E C 0.594 177.193 176.600 -0.001 0.000 0.996 278 E CA 0.407 56.831 56.400 0.041 0.000 0.840 278 E CB 0.014 29.776 29.700 0.103 0.000 0.772 278 E HN 0.346 nan 8.360 nan 0.000 0.491 279 C N -1.087 118.167 119.300 -0.077 0.000 2.562 279 C HA 0.904 5.394 4.460 0.049 0.000 0.332 279 C C 0.174 175.050 174.990 -0.189 0.000 1.201 279 C CA -0.189 58.727 59.018 -0.170 0.000 1.803 279 C CB 1.264 28.927 27.740 -0.128 0.000 2.328 279 C HN 0.413 nan 8.230 nan 0.000 0.500 280 G N 1.936 110.611 108.800 -0.207 0.000 2.648 280 G HA2 0.144 4.134 3.960 0.049 0.000 0.317 280 G HA3 0.144 4.134 3.960 0.049 0.000 0.317 280 G C -0.704 174.132 174.900 -0.108 0.000 1.216 280 G CA -0.632 44.321 45.100 -0.245 0.000 1.210 280 G HN 0.780 nan 8.290 nan 0.000 0.583 281 S N 0.783 116.374 115.700 -0.182 0.000 2.576 281 S HA 0.492 4.991 4.470 0.049 0.000 0.276 281 S C 1.670 176.030 174.600 -0.399 0.000 1.339 281 S CA 0.318 58.335 58.200 -0.305 0.000 1.039 281 S CB 1.357 64.279 63.200 -0.463 0.000 0.902 281 S HN 1.445 nan 8.310 nan 0.000 0.516 282 T N -1.177 113.229 114.554 -0.246 0.000 3.163 282 T HA 0.207 4.587 4.350 0.049 0.000 0.252 282 T C 0.342 175.068 174.700 0.044 0.000 1.056 282 T CA -0.335 61.721 62.100 -0.074 0.000 0.947 282 T CB -0.976 67.917 68.868 0.041 0.000 1.016 282 T HN 0.532 nan 8.240 nan 0.000 0.554 283 F N 1.303 121.245 119.950 -0.013 0.000 3.093 283 F HA -0.180 4.377 4.527 0.049 0.000 0.283 283 F C 1.507 177.309 175.800 0.003 0.000 0.848 283 F CA 0.708 58.698 58.000 -0.018 0.000 1.059 283 F CB -2.369 36.600 39.000 -0.052 0.000 1.191 283 F HN 0.573 nan 8.300 nan 0.000 0.514 284 G N -0.352 108.524 108.800 0.127 0.000 2.225 284 G HA2 -0.126 3.863 3.960 0.049 0.000 0.267 284 G HA3 -0.126 3.863 3.960 0.049 0.000 0.267 284 G C 0.534 175.503 174.900 0.116 0.000 1.024 284 G CA 0.755 45.924 45.100 0.114 0.000 0.784 284 G HN 1.679 nan 8.290 nan 0.000 0.507 285 V N -2.881 117.114 119.914 0.135 0.000 3.427 285 V HA 0.497 4.647 4.120 0.049 0.000 0.305 285 V C 1.893 178.054 176.094 0.112 0.000 1.412 285 V CA 0.973 63.337 62.300 0.106 0.000 1.086 285 V CB 0.466 32.346 31.823 0.095 0.000 0.964 285 V HN 0.564 nan 8.190 nan 0.000 0.439 286 V N 1.253 121.255 119.914 0.147 0.000 2.515 286 V HA -0.157 3.993 4.120 0.049 0.000 0.250 286 V C 2.707 178.981 176.094 0.300 0.000 1.058 286 V CA 2.622 65.029 62.300 0.178 0.000 1.064 286 V CB -0.304 31.659 31.823 0.232 0.000 0.675 286 V HN 0.743 nan 8.190 nan 0.000 0.461 287 R N 0.932 121.589 120.500 0.263 0.000 2.083 287 R HA -0.094 4.275 4.340 0.049 0.000 0.237 287 R C 1.593 177.944 176.300 0.085 0.000 1.137 287 R CA 1.443 57.595 56.100 0.085 0.000 0.951 287 R CB -0.397 29.651 30.300 -0.420 0.000 0.851 287 R HN 0.735 nan 8.270 nan 0.000 0.434 291 Q N 1.017 121.082 119.800 0.442 0.000 2.124 291 Q HA -0.086 4.284 4.340 0.049 0.000 0.202 291 Q C 2.143 178.294 176.000 0.253 0.000 0.977 291 Q CA 1.994 57.951 55.803 0.258 0.000 0.850 291 Q CB -0.349 28.444 28.738 0.091 0.000 0.901 291 Q HN 0.606 nan 8.270 nan 0.000 0.429 292 G N 1.077 110.013 108.800 0.228 0.000 2.418 292 G HA2 -0.272 3.718 3.960 0.049 0.000 0.217 292 G HA3 -0.272 3.718 3.960 0.049 0.000 0.217 292 G C 1.308 176.326 174.900 0.196 0.000 1.158 292 G CA 0.872 46.083 45.100 0.185 0.000 0.771 292 G HN 0.388 nan 8.290 nan 0.000 0.545 293 L N -0.333 121.054 121.223 0.273 0.000 2.017 293 L HA 0.124 4.494 4.340 0.049 0.000 0.208 293 L C 2.448 179.411 176.870 0.155 0.000 1.073 293 L CA 1.667 56.641 54.840 0.222 0.000 0.745 293 L CB -0.793 41.432 42.059 0.277 0.000 0.894 293 L HN 0.202 nan 8.230 nan 0.000 0.432 294 F N -0.341 119.684 119.950 0.125 0.000 2.161 294 F HA -0.207 4.348 4.527 0.047 0.000 0.300 294 F C 1.984 177.701 175.800 -0.137 0.000 1.089 294 F CA 1.717 59.669 58.000 -0.080 0.000 1.282 294 F CB -0.145 38.700 39.000 -0.259 0.000 1.010 294 F HN 0.076 nan 8.300 nan 0.000 0.485 295 L N -0.865 120.342 121.223 -0.027 0.000 2.509 295 L HA 0.057 4.427 4.340 0.049 0.000 0.222 295 L C 2.581 179.385 176.870 -0.110 0.000 1.123 295 L CA 0.504 55.289 54.840 -0.091 0.000 0.856 295 L CB -0.909 41.167 42.059 0.029 0.000 0.985 295 L HN 0.177 nan 8.230 nan 0.000 0.456 296 A N 1.504 124.241 122.820 -0.138 0.000 1.859 296 A HA -0.171 4.178 4.320 0.049 0.000 0.217 296 A C -0.102 177.318 177.584 -0.273 0.000 1.198 296 A CA 1.903 53.865 52.037 -0.126 0.000 0.629 296 A CB -1.846 17.142 19.000 -0.020 0.000 0.830 296 A HN 0.250 nan 8.150 nan 0.000 0.446 297 P HA -0.174 nan 4.420 nan 0.000 0.216 297 P C 1.300 178.473 177.300 -0.213 0.000 1.150 297 P CA 1.824 64.588 63.100 -0.561 0.000 0.843 297 P CB -0.149 31.130 31.700 -0.702 0.000 0.787 298 H N -0.761 118.153 119.070 -0.259 0.000 2.317 298 H HA -0.017 4.567 4.556 0.047 0.000 0.304 298 H C 1.874 177.155 175.328 -0.079 0.000 1.067 298 H CA 1.276 57.229 56.048 -0.159 0.000 1.352 298 H CB -0.568 29.095 29.762 -0.165 0.000 1.398 298 H HN -0.167 nan 8.280 nan 0.000 0.510 299 I N 0.827 121.425 120.570 0.047 0.000 2.286 299 I HA -0.174 4.026 4.170 0.049 0.000 0.248 299 I C 1.162 177.292 176.117 0.023 0.000 1.115 299 I CA 0.641 61.974 61.300 0.054 0.000 1.392 299 I CB -1.279 36.782 38.000 0.101 0.000 1.065 299 I HN 0.176 nan 8.210 nan 0.000 0.418 303 A N 1.592 124.447 122.820 0.058 0.000 1.897 303 A HA -0.049 4.301 4.320 0.049 0.000 0.215 303 A C 2.213 179.831 177.584 0.057 0.000 1.181 303 A CA 1.558 53.644 52.037 0.081 0.000 0.620 303 A CB -0.405 18.651 19.000 0.094 0.000 0.821 303 A HN 0.126 nan 8.150 nan 0.000 0.443 304 L N -0.019 121.206 121.223 0.004 0.000 2.017 304 L HA -0.139 4.231 4.340 0.049 0.000 0.208 304 L C 2.269 179.102 176.870 -0.061 0.000 1.073 304 L CA 2.215 57.036 54.840 -0.032 0.000 0.745 304 L CB -0.499 41.517 42.059 -0.070 0.000 0.894 304 L HN 0.333 nan 8.230 nan 0.000 0.432 305 K N -0.820 119.468 120.400 -0.186 0.000 2.074 305 K HA -0.158 4.191 4.320 0.049 0.000 0.209 305 K C 1.972 178.761 176.600 0.315 0.000 1.048 305 K CA 1.309 57.373 56.287 -0.372 0.000 0.926 305 K CB -0.735 31.276 32.500 -0.815 0.000 0.713 305 K HN 0.573 nan 8.250 nan 0.000 0.444 306 G N 0.856 109.891 108.800 0.393 0.000 2.422 306 G HA2 -0.256 3.733 3.960 0.049 0.000 0.218 306 G HA3 -0.256 3.733 3.960 0.049 0.000 0.218 306 G C 1.580 176.611 174.900 0.220 0.000 1.146 306 G CA 0.937 46.230 45.100 0.321 0.000 0.769 306 G HN 0.370 nan 8.290 nan 0.000 0.547 307 A N 0.595 123.504 122.820 0.149 0.000 1.930 307 A HA 0.138 4.487 4.320 0.049 0.000 0.217 307 A C 2.378 180.045 177.584 0.137 0.000 1.175 307 A CA 1.043 53.144 52.037 0.106 0.000 0.627 307 A CB -0.277 18.753 19.000 0.049 0.000 0.815 307 A HN 0.371 nan 8.150 nan 0.000 0.443 308 I N -0.746 119.934 120.570 0.183 0.000 2.252 308 I HA -0.207 3.992 4.170 0.049 0.000 0.245 308 I C 2.417 178.718 176.117 0.307 0.000 1.102 308 I CA 1.081 62.532 61.300 0.251 0.000 1.385 308 I CB -0.253 37.938 38.000 0.318 0.000 1.064 308 I HN 0.393 nan 8.210 nan 0.000 0.414 309 L N 0.527 121.987 121.223 0.396 0.000 2.046 309 L HA -0.234 4.136 4.340 0.049 0.000 0.208 309 L C 2.566 179.566 176.870 0.216 0.000 1.077 309 L CA 1.746 56.790 54.840 0.339 0.000 0.747 309 L CB -0.865 41.499 42.059 0.509 0.000 0.896 309 L HN 0.370 nan 8.230 nan 0.000 0.432 310 C N -1.371 118.046 119.300 0.195 0.000 2.429 310 C HA -0.159 4.331 4.460 0.049 0.000 0.277 310 C C 3.220 178.267 174.990 0.094 0.000 1.262 310 C CA 1.365 60.470 59.018 0.145 0.000 1.733 310 C CB -1.038 26.782 27.740 0.134 0.000 2.010 310 C HN 0.767 nan 8.230 nan 0.000 0.483 311 S N -0.172 115.584 115.700 0.092 0.000 2.359 311 S HA -0.202 4.297 4.470 0.049 0.000 0.224 311 S C 2.153 176.797 174.600 0.074 0.000 1.035 311 S CA 2.038 60.277 58.200 0.066 0.000 1.018 311 S CB -0.479 62.777 63.200 0.094 0.000 0.876 311 S HN 0.680 nan 8.310 nan 0.000 0.448 312 R N 0.990 121.537 120.500 0.078 0.000 2.062 312 R HA 0.248 4.617 4.340 0.049 0.000 0.229 312 R C 1.256 177.543 176.300 -0.021 0.000 1.128 312 R CA 0.892 56.973 56.100 -0.030 0.000 0.960 312 R CB -0.857 29.334 30.300 -0.182 0.000 0.855 312 R HN 0.571 nan 8.270 nan 0.000 0.432 316 L N 1.328 122.544 121.223 -0.011 0.000 2.275 316 L HA 0.092 4.462 4.340 0.049 0.000 0.215 316 L C 2.340 179.195 176.870 -0.025 0.000 1.119 316 L CA 1.276 56.099 54.840 -0.029 0.000 0.790 316 L CB -0.179 41.859 42.059 -0.036 0.000 0.919 316 L HN 0.232 nan 8.230 nan 0.000 0.443 317 A N -0.460 122.365 122.820 0.008 0.000 2.167 317 A HA 0.266 4.616 4.320 0.049 0.000 0.214 317 A C 1.751 179.171 177.584 -0.274 0.000 1.151 317 A CA 0.883 52.912 52.037 -0.013 0.000 0.735 317 A CB -0.280 18.841 19.000 0.201 0.000 0.802 317 A HN 0.502 nan 8.150 nan 0.000 0.467 318 G N -2.458 106.176 108.800 -0.277 0.000 2.148 318 G HA2 -0.167 3.823 3.960 0.049 0.000 0.203 318 G HA3 -0.167 3.823 3.960 0.049 0.000 0.203 318 G C -0.181 174.407 174.900 -0.519 0.000 0.993 318 G CA -0.081 44.778 45.100 -0.402 0.000 0.661 318 G HN 0.302 nan 8.290 nan 0.000 0.518 319 F N 1.421 121.330 119.950 -0.069 0.000 2.450 319 F HA 0.584 5.140 4.527 0.049 0.000 0.332 319 F C 0.790 176.530 175.800 -0.101 0.000 1.093 319 F CA -1.111 56.807 58.000 -0.136 0.000 1.003 319 F CB 1.100 39.917 39.000 -0.305 0.000 1.151 319 F HN 0.031 nan 8.300 nan 0.000 0.474 320 E N 1.852 122.120 120.200 0.113 0.000 2.360 320 E HA 0.416 4.796 4.350 0.049 0.000 0.269 320 E C -0.421 176.319 176.600 0.235 0.000 1.022 320 E CA -0.353 56.146 56.400 0.164 0.000 0.887 320 E CB 1.196 30.996 29.700 0.166 0.000 0.990 320 E HN 0.480 nan 8.360 nan 0.000 0.426 324 K N -0.571 119.765 120.400 -0.106 0.000 2.138 324 K HA 0.167 4.517 4.320 0.049 0.000 0.251 324 K C 1.016 177.613 176.600 -0.005 0.000 1.015 324 K CA 0.232 56.506 56.287 -0.021 0.000 0.917 324 K CB -0.257 32.226 32.500 -0.029 0.000 1.021 324 K HN 0.760 nan 8.250 nan 0.000 0.485 325 Y N 0.521 120.812 120.300 -0.015 0.000 2.315 325 Y HA -0.118 4.462 4.550 0.049 0.000 0.288 325 Y C 1.004 176.915 175.900 0.017 0.000 1.154 325 Y CA 1.639 59.748 58.100 0.015 0.000 1.229 325 Y CB -0.302 38.175 38.460 0.028 0.000 0.980 325 Y HN 0.690 nan 8.280 nan 0.000 0.540 326 D N -0.296 119.603 120.400 -0.834 0.000 2.559 326 D HA 0.129 4.798 4.640 0.049 0.000 0.234 326 D C -0.585 175.523 176.300 -0.321 0.000 1.226 326 D CA -0.288 53.320 54.000 -0.653 0.000 0.830 326 D CB -0.464 39.767 40.800 -0.950 0.000 1.028 326 D HN 0.553 nan 8.370 nan 0.000 0.492 327 E N 0.366 120.435 120.200 -0.219 0.000 2.222 327 E HA 0.496 4.876 4.350 0.049 0.000 0.272 327 E C 0.252 176.788 176.600 -0.108 0.000 0.982 327 E CA -0.842 55.470 56.400 -0.145 0.000 0.842 327 E CB 1.228 30.851 29.700 -0.128 0.000 1.144 327 E HN 0.221 nan 8.360 nan 0.000 0.397 328 K N 2.600 122.947 120.400 -0.089 0.000 2.401 328 K HA 0.140 4.490 4.320 0.049 0.000 0.278 328 K C -0.033 176.528 176.600 -0.064 0.000 1.018 328 K CA 0.167 56.412 56.287 -0.070 0.000 0.981 328 K CB 0.163 32.627 32.500 -0.061 0.000 0.933 328 K HN 0.408 nan 8.250 nan 0.000 0.477 329 R N 1.179 121.647 120.500 -0.054 0.000 2.664 329 R HA 0.387 4.757 4.340 0.049 0.000 0.286 329 R C 0.811 177.091 176.300 -0.033 0.000 0.967 329 R CA -0.063 56.009 56.100 -0.047 0.000 0.933 329 R CB 1.899 32.173 30.300 -0.043 0.000 1.146 329 R HN 0.856 nan 8.270 nan 0.000 0.468 330 S N -0.801 114.881 115.700 -0.030 0.000 2.506 330 S HA 0.029 4.529 4.470 0.049 0.000 0.219 330 S C 0.203 174.807 174.600 0.007 0.000 1.031 330 S CA -0.002 58.188 58.200 -0.017 0.000 0.911 330 S CB 0.051 63.237 63.200 -0.024 0.000 0.812 330 S HN 0.724 nan 8.310 nan 0.000 0.497 331 D N 0.652 121.052 120.400 0.000 0.000 2.626 331 D HA 0.283 4.952 4.640 0.049 0.000 0.278 331 D C 0.628 176.921 176.300 -0.011 0.000 1.211 331 D CA -0.815 53.199 54.000 0.022 0.000 0.903 331 D CB 0.298 41.102 40.800 0.006 0.000 1.408 331 D HN 0.225 nan 8.370 nan 0.000 0.454 332 I N -1.795 118.768 120.570 -0.013 0.000 3.684 332 I HA 0.316 4.516 4.170 0.049 0.000 0.304 332 I C -0.126 175.934 176.117 -0.096 0.000 1.278 332 I CA -0.270 61.018 61.300 -0.021 0.000 1.272 332 I CB -0.297 37.742 38.000 0.065 0.000 1.029 332 I HN 0.133 nan 8.210 nan 0.000 0.458 333 I N 1.933 122.392 120.570 -0.184 0.000 2.581 333 I HA 0.278 4.478 4.170 0.049 0.000 0.288 333 I C -0.098 175.977 176.117 -0.071 0.000 1.047 333 I CA -0.172 61.032 61.300 -0.161 0.000 1.374 333 I CB 1.135 39.006 38.000 -0.215 0.000 1.423 333 I HN 0.179 nan 8.210 nan 0.000 0.549 334 Q N 4.055 123.832 119.800 -0.038 0.000 2.274 334 Q HA 0.377 4.747 4.340 0.049 0.000 0.268 334 Q C -1.493 174.438 176.000 -0.116 0.000 1.015 334 Q CA -0.447 55.318 55.803 -0.064 0.000 0.775 334 Q CB 1.965 30.685 28.738 -0.029 0.000 1.256 334 Q HN 0.655 nan 8.270 nan 0.000 0.442 335 S N 4.233 119.809 115.700 -0.207 0.000 2.554 335 S HA 0.687 5.186 4.470 0.049 0.000 0.278 335 S C -0.239 174.195 174.600 -0.277 0.000 1.242 335 S CA -0.517 57.467 58.200 -0.359 0.000 1.051 335 S CB 0.534 63.537 63.200 -0.328 0.000 0.986 335 S HN 0.628 nan 8.310 nan 0.000 0.502 336 I N 2.331 122.687 120.570 -0.357 0.000 2.497 336 I HA 0.298 4.498 4.170 0.049 0.000 0.284 336 I C -0.283 175.507 176.117 -0.545 0.000 1.060 336 I CA -0.418 60.587 61.300 -0.492 0.000 1.071 336 I CB 1.624 39.101 38.000 -0.872 0.000 1.216 336 I HN 0.442 nan 8.210 nan 0.000 0.442 337 K N 5.701 125.921 120.400 -0.300 0.000 2.273 337 K HA 0.320 4.669 4.320 0.049 0.000 0.287 337 K C -0.081 176.363 176.600 -0.259 0.000 1.089 337 K CA -0.228 55.898 56.287 -0.268 0.000 0.909 337 K CB 0.510 32.800 32.500 -0.350 0.000 1.123 337 K HN 0.434 nan 8.250 nan 0.000 0.473 338 F N 2.405 122.313 119.950 -0.069 0.000 2.473 338 F HA 0.091 4.647 4.527 0.048 0.000 0.294 338 F C 0.574 176.451 175.800 0.128 0.000 1.103 338 F CA 0.062 58.050 58.000 -0.021 0.000 1.442 338 F CB -0.205 38.664 39.000 -0.218 0.000 1.097 338 F HN 0.693 nan 8.300 nan 0.000 0.547 339 N N 0.702 119.565 118.700 0.271 0.000 2.735 339 N HA -0.234 4.536 4.740 0.049 0.000 0.248 339 N C -1.248 174.384 175.510 0.203 0.000 1.083 339 N CA 0.876 54.065 53.050 0.232 0.000 0.703 339 N CB -0.845 37.722 38.487 0.132 0.000 1.005 339 N HN 0.353 nan 8.380 nan 0.000 0.550 340 D N -1.562 118.907 120.400 0.116 0.000 2.745 340 D HA 0.184 4.854 4.640 0.049 0.000 0.221 340 D C 0.158 176.026 176.300 -0.720 0.000 1.237 340 D CA -0.718 53.143 54.000 -0.232 0.000 0.781 340 D CB 1.086 41.848 40.800 -0.064 0.000 1.575 340 D HN 0.011 nan 8.370 nan 0.000 0.482 341 K N 1.580 121.337 120.400 -1.071 0.000 2.031 341 K HA -0.080 4.269 4.320 0.049 0.000 0.205 341 K C 0.607 176.952 176.600 -0.426 0.000 1.049 341 K CA 1.207 56.910 56.287 -0.973 0.000 0.939 341 K CB 0.095 32.190 32.500 -0.674 0.000 0.717 341 K HN 0.372 nan 8.250 nan 0.000 0.438 342 D N 0.905 121.124 120.400 -0.303 0.000 2.117 342 D HA -0.126 4.544 4.640 0.049 0.000 0.197 342 D C 1.725 177.888 176.300 -0.228 0.000 0.987 342 D CA 1.243 55.124 54.000 -0.198 0.000 0.829 342 D CB 0.006 40.729 40.800 -0.129 0.000 0.961 342 D HN 0.224 nan 8.370 nan 0.000 0.460 343 K N -0.044 120.196 120.400 -0.267 0.000 2.097 343 K HA -0.107 4.242 4.320 0.049 0.000 0.206 343 K C 1.973 178.082 176.600 -0.818 0.000 1.049 343 K CA 0.409 56.458 56.287 -0.396 0.000 0.933 343 K CB -0.137 32.217 32.500 -0.242 0.000 0.717 343 K HN 0.046 nan 8.250 nan 0.000 0.442 344 L N 1.290 122.070 121.223 -0.739 0.000 2.027 344 L HA -0.141 4.229 4.340 0.049 0.000 0.206 344 L C 1.858 178.542 176.870 -0.310 0.000 1.074 344 L CA 1.562 56.004 54.840 -0.664 0.000 0.745 344 L CB -0.318 41.627 42.059 -0.190 0.000 0.898 344 L HN 0.098 nan 8.230 nan 0.000 0.433 345 I N -0.120 120.323 120.570 -0.212 0.000 2.179 345 I HA -0.215 3.985 4.170 0.049 0.000 0.242 345 I C 2.511 178.568 176.117 -0.100 0.000 1.088 345 I CA 1.194 62.430 61.300 -0.107 0.000 1.357 345 I CB -1.256 36.692 38.000 -0.086 0.000 1.051 345 I HN 0.363 nan 8.210 nan 0.000 0.409 346 E N 0.197 120.316 120.200 -0.136 0.000 2.118 346 E HA -0.247 4.132 4.350 0.049 0.000 0.195 346 E C 2.130 178.680 176.600 -0.083 0.000 0.992 346 E CA 1.151 57.492 56.400 -0.099 0.000 0.804 346 E CB -0.530 29.114 29.700 -0.094 0.000 0.741 346 E HN 0.450 nan 8.360 nan 0.000 0.458 347 F N 1.108 120.886 119.950 -0.287 0.000 2.146 347 F HA -0.219 4.340 4.527 0.052 0.000 0.298 347 F C 2.408 178.138 175.800 -0.117 0.000 1.096 347 F CA 1.220 59.088 58.000 -0.219 0.000 1.275 347 F CB -0.288 38.509 39.000 -0.338 0.000 1.008 347 F HN -0.001 nan 8.300 nan 0.000 0.480 348 C N 0.908 120.206 119.300 -0.003 0.000 2.432 348 C HA -0.165 4.324 4.460 0.049 0.000 0.277 348 C C 2.655 177.581 174.990 -0.107 0.000 1.249 348 C CA 1.233 60.230 59.018 -0.036 0.000 1.725 348 C CB -1.159 26.608 27.740 0.044 0.000 2.028 348 C HN 0.430 nan 8.230 nan 0.000 0.477 349 K N 0.602 120.951 120.400 -0.085 0.000 2.103 349 K HA -0.112 4.237 4.320 0.049 0.000 0.207 349 K C 2.196 178.728 176.600 -0.112 0.000 1.048 349 K CA 1.689 57.930 56.287 -0.077 0.000 0.930 349 K CB -0.501 31.967 32.500 -0.052 0.000 0.716 349 K HN 0.630 nan 8.250 nan 0.000 0.444 350 G N 1.421 110.116 108.800 -0.174 0.000 2.408 350 G HA2 -0.193 3.797 3.960 0.049 0.000 0.217 350 G HA3 -0.193 3.797 3.960 0.049 0.000 0.217 350 G C 1.422 176.162 174.900 -0.266 0.000 1.150 350 G CA 0.398 45.372 45.100 -0.210 0.000 0.776 350 G HN 0.057 nan 8.290 nan 0.000 0.542 351 I N 0.685 121.040 120.570 -0.358 0.000 2.252 351 I HA -0.120 4.080 4.170 0.049 0.000 0.245 351 I C 2.682 178.695 176.117 -0.173 0.000 1.102 351 I CA 1.203 62.318 61.300 -0.309 0.000 1.385 351 I CB -0.985 36.828 38.000 -0.312 0.000 1.064 351 I HN 0.228 nan 8.210 nan 0.000 0.414 352 Q N 0.781 120.503 119.800 -0.131 0.000 2.050 352 Q HA -0.196 4.173 4.340 0.049 0.000 0.202 352 Q C 2.300 178.253 176.000 -0.078 0.000 0.980 352 Q CA 2.472 58.221 55.803 -0.091 0.000 0.840 352 Q CB -0.598 28.093 28.738 -0.078 0.000 0.898 352 Q HN 0.341 nan 8.270 nan 0.000 0.424 353 T N -1.475 113.038 114.554 -0.067 0.000 2.962 353 T HA -0.013 4.366 4.350 0.049 0.000 0.270 353 T C 1.017 175.716 174.700 -0.003 0.000 1.088 353 T CA 1.134 63.226 62.100 -0.013 0.000 1.127 353 T CB -0.418 68.459 68.868 0.015 0.000 0.883 353 T HN 0.448 nan 8.240 nan 0.000 0.493 354 G N 0.610 109.365 108.800 -0.076 0.000 3.518 354 G HA2 0.404 4.393 3.960 0.049 0.000 0.273 354 G HA3 0.404 4.393 3.960 0.049 0.000 0.273 354 G C -0.138 174.762 174.900 -0.000 0.000 1.199 354 G CA -0.339 44.695 45.100 -0.110 0.000 0.899 354 G HN 0.417 nan 8.290 nan 0.000 0.533 355 S N 0.613 116.329 115.700 0.027 0.000 2.537 355 S HA 0.477 4.977 4.470 0.049 0.000 0.301 355 S C -1.343 173.257 174.600 -0.000 0.000 1.092 355 S CA -1.010 57.234 58.200 0.075 0.000 1.048 355 S CB 2.726 65.919 63.200 -0.012 0.000 1.053 355 S HN 0.074 nan 8.310 nan 0.000 0.501 356 P HA 0.069 nan 4.420 nan 0.000 0.216 356 P C -0.102 177.115 177.300 -0.137 0.000 1.153 356 P CA 0.911 63.932 63.100 -0.131 0.000 0.844 356 P CB 0.037 31.586 31.700 -0.252 0.000 0.787 357 I N 1.188 121.613 120.570 -0.242 0.000 2.392 357 I HA 0.171 4.370 4.170 0.049 0.000 0.295 357 I C 0.376 176.399 176.117 -0.158 0.000 0.985 357 I CA -0.525 60.665 61.300 -0.184 0.000 1.221 357 I CB 0.218 38.050 38.000 -0.281 0.000 1.366 357 I HN 0.033 nan 8.210 nan 0.000 0.467 358 D N 3.333 123.638 120.400 -0.159 0.000 2.723 358 D HA -0.159 4.510 4.640 0.049 0.000 0.236 358 D C 1.415 177.447 176.300 -0.447 0.000 1.138 358 D CA 1.105 54.820 54.000 -0.475 0.000 0.676 358 D CB -0.637 39.938 40.800 -0.375 0.000 1.069 358 D HN 0.759 nan 8.370 nan 0.000 0.430 359 S N -0.351 115.222 115.700 -0.211 0.000 2.357 359 S HA -0.184 4.315 4.470 0.049 0.000 0.221 359 S C 1.940 176.490 174.600 -0.084 0.000 1.031 359 S CA 1.056 59.209 58.200 -0.078 0.000 0.982 359 S CB -0.776 62.465 63.200 0.069 0.000 0.853 359 S HN 0.442 nan 8.310 nan 0.000 0.458 360 F N 2.968 122.921 119.950 0.004 0.000 2.250 360 F HA 0.211 4.765 4.527 0.046 0.000 0.301 360 F C 0.808 176.606 175.800 -0.003 0.000 1.077 360 F CA -0.454 57.547 58.000 0.002 0.000 1.348 360 F CB -1.515 37.485 39.000 -0.000 0.000 1.040 360 F HN -0.062 nan 8.300 nan 0.000 0.509 361 V N 1.741 121.251 119.914 -0.672 0.000 2.720 361 V HA -0.093 4.056 4.120 0.049 0.000 0.307 361 V C 0.905 176.914 176.094 -0.142 0.000 1.071 361 V CA 0.114 62.177 62.300 -0.395 0.000 1.199 361 V CB 0.576 32.107 31.823 -0.486 0.000 0.900 361 V HN 0.471 nan 8.190 nan 0.000 0.494 362 S N 4.265 119.929 115.700 -0.060 0.000 2.510 362 S HA 0.061 4.560 4.470 0.049 0.000 0.279 362 S C -0.072 174.513 174.600 -0.025 0.000 1.284 362 S CA -0.539 57.648 58.200 -0.021 0.000 1.059 362 S CB 0.058 63.261 63.200 0.005 0.000 0.901 362 S HN 0.975 nan 8.310 nan 0.000 0.491 363 C N 7.637 126.930 119.300 -0.011 0.000 2.184 363 C HA 0.608 5.098 4.460 0.049 0.000 0.328 363 C C -0.339 174.674 174.990 0.037 0.000 1.081 363 C CA -0.521 58.503 59.018 0.010 0.000 1.533 363 C CB -1.524 26.211 27.740 -0.008 0.000 1.905 363 C HN 0.877 nan 8.230 nan 0.000 0.439 364 E N 4.503 124.747 120.200 0.073 0.000 2.339 364 E HA 0.583 4.963 4.350 0.049 0.000 0.262 364 E C -2.622 174.071 176.600 0.156 0.000 0.934 364 E CA -1.867 54.586 56.400 0.088 0.000 0.802 364 E CB 1.288 31.035 29.700 0.078 0.000 1.275 364 E HN 0.413 nan 8.360 nan 0.000 0.427 365 P HA 0.234 nan 4.420 nan 0.000 0.278 365 P C -0.608 176.818 177.300 0.209 0.000 1.238 365 P CA -0.386 62.787 63.100 0.121 0.000 0.794 365 P CB 0.421 32.150 31.700 0.048 0.000 0.955 366 W N 0.545 121.862 121.300 0.028 0.000 3.031 366 W HA 0.485 5.174 4.660 0.049 0.000 0.337 366 W C -1.232 175.307 176.519 0.033 0.000 1.187 366 W CA -0.731 56.630 57.345 0.027 0.000 1.166 366 W CB 0.495 29.968 29.460 0.022 0.000 1.437 366 W HN 0.184 nan 8.180 nan 0.000 0.551 370 G N -0.225 108.636 108.800 0.101 0.000 3.863 370 G HA2 0.485 4.474 3.960 0.049 0.000 0.290 370 G HA3 0.485 4.474 3.960 0.049 0.000 0.290 370 G C -0.671 174.011 174.900 -0.363 0.000 1.018 370 G CA 0.026 45.042 45.100 -0.139 0.000 0.824 370 G HN 0.177 nan 8.290 nan 0.000 0.507 371 Y N -1.339 118.918 120.300 -0.072 0.000 2.545 371 Y HA 0.460 5.040 4.550 0.050 0.000 0.348 371 Y C 1.397 177.251 175.900 -0.077 0.000 1.002 371 Y CA -0.806 57.239 58.100 -0.092 0.000 1.039 371 Y CB 1.801 40.188 38.460 -0.122 0.000 1.271 371 Y HN -0.037 nan 8.280 nan 0.000 0.467 372 T N -0.492 114.110 114.554 0.079 0.000 2.770 372 T HA -0.034 4.345 4.350 0.049 0.000 0.258 372 T C -0.237 174.475 174.700 0.019 0.000 1.039 372 T CA 0.966 63.083 62.100 0.030 0.000 1.143 372 T CB -0.190 68.684 68.868 0.011 0.000 0.866 372 T HN 0.499 nan 8.240 nan 0.000 0.428 373 D N 2.127 122.538 120.400 0.017 0.000 2.389 373 D HA 0.227 4.896 4.640 0.049 0.000 0.247 373 D C 0.292 176.556 176.300 -0.061 0.000 1.128 373 D CA 0.063 54.056 54.000 -0.011 0.000 0.884 373 D CB 0.486 41.282 40.800 -0.008 0.000 1.194 373 D HN 0.324 nan 8.370 nan 0.000 0.441 374 Q N 0.079 119.839 119.800 -0.067 0.000 2.492 374 Q HA 0.388 4.758 4.340 0.049 0.000 0.238 374 Q C -0.262 175.627 176.000 -0.184 0.000 1.045 374 Q CA -0.427 55.292 55.803 -0.141 0.000 0.934 374 Q CB 1.171 29.866 28.738 -0.072 0.000 1.276 374 Q HN 0.402 nan 8.270 nan 0.000 0.521 375 V N -0.775 118.927 119.914 -0.352 0.000 2.709 375 V HA 0.668 4.818 4.120 0.049 0.000 0.308 375 V C -0.689 175.261 176.094 -0.240 0.000 1.062 375 V CA -0.877 61.241 62.300 -0.303 0.000 0.901 375 V CB 1.463 33.031 31.823 -0.426 0.000 1.003 375 V HN 0.813 nan 8.190 nan 0.000 0.425 379 A N 0.895 123.722 122.820 0.011 0.000 2.455 379 A HA 0.975 5.324 4.320 0.049 0.000 0.300 379 A C 0.016 177.574 177.584 -0.044 0.000 1.040 379 A CA -0.155 51.886 52.037 0.007 0.000 0.697 379 A CB 1.662 20.681 19.000 0.032 0.000 1.265 379 A HN 2.499 nan 8.150 nan 0.000 0.407 380 G N 0.406 109.175 108.800 -0.052 0.000 3.747 380 G HA2 0.674 4.663 3.960 0.049 0.000 0.289 380 G HA3 0.674 4.663 3.960 0.049 0.000 0.289 380 G C -0.527 174.284 174.900 -0.149 0.000 3.650 380 G CA 0.645 45.679 45.100 -0.109 0.000 0.560 380 G HN 1.608 nan 8.290 nan 0.000 0.267 381 A N 0.480 123.216 122.820 -0.140 0.000 2.387 381 A HA 0.924 5.274 4.320 0.049 0.000 0.303 381 A C 0.471 177.926 177.584 -0.215 0.000 1.145 381 A CA -0.812 51.121 52.037 -0.173 0.000 0.801 381 A CB 0.908 19.909 19.000 0.002 0.000 1.342 381 A HN 0.361 nan 8.150 nan 0.000 0.440 382 F N 0.242 120.206 119.950 0.023 0.000 2.098 382 F HA 0.127 4.679 4.527 0.042 0.000 0.294 382 F C 0.931 176.745 175.800 0.024 0.000 1.107 382 F CA 0.801 58.812 58.000 0.019 0.000 1.234 382 F CB -0.045 38.963 39.000 0.014 0.000 1.002 382 F HN 0.191 nan 8.300 nan 0.000 0.472 383 I N 1.839 122.543 120.570 0.224 0.000 2.325 383 I HA 0.071 4.271 4.170 0.049 0.000 0.291 383 I C 0.387 176.559 176.117 0.092 0.000 1.019 383 I CA -0.580 60.801 61.300 0.135 0.000 1.302 383 I CB 0.285 38.364 38.000 0.131 0.000 1.401 383 I HN 0.211 nan 8.210 nan 0.000 0.485 384 Q N 4.597 124.436 119.800 0.064 0.000 2.255 384 Q HA 0.173 4.543 4.340 0.049 0.000 0.280 384 Q C 0.988 177.022 176.000 0.057 0.000 1.068 384 Q CA 0.818 56.648 55.803 0.045 0.000 0.911 384 Q CB 0.445 29.201 28.738 0.030 0.000 1.157 384 Q HN 0.995 nan 8.270 nan 0.000 0.380 385 G N 3.142 111.977 108.800 0.058 0.000 2.198 385 G HA2 -0.290 3.700 3.960 0.049 0.000 0.260 385 G HA3 -0.290 3.700 3.960 0.049 0.000 0.260 385 G C 0.011 174.968 174.900 0.096 0.000 1.025 385 G CA 0.509 45.656 45.100 0.079 0.000 0.769 385 G HN 0.616 nan 8.290 nan 0.000 0.507 386 S N -0.553 115.206 115.700 0.099 0.000 2.505 386 S HA 0.573 5.072 4.470 0.049 0.000 0.276 386 S C 1.618 176.302 174.600 0.141 0.000 1.274 386 S CA 0.522 58.792 58.200 0.117 0.000 1.053 386 S CB 0.918 64.196 63.200 0.129 0.000 0.919 386 S HN 0.535 nan 8.310 nan 0.000 0.490 387 S N 4.603 120.401 115.700 0.163 0.000 2.478 387 S HA 0.021 4.521 4.470 0.049 0.000 0.222 387 S C 1.507 176.260 174.600 0.254 0.000 1.008 387 S CA -0.054 58.294 58.200 0.246 0.000 0.928 387 S CB -0.224 63.199 63.200 0.370 0.000 0.781 387 S HN 0.764 nan 8.310 nan 0.000 0.518 388 I N 2.283 122.978 120.570 0.209 0.000 2.676 388 I HA 0.013 4.212 4.170 0.049 0.000 0.259 388 I C 0.560 176.784 176.117 0.179 0.000 1.194 388 I CA 0.527 61.945 61.300 0.196 0.000 1.473 388 I CB -0.213 37.891 38.000 0.173 0.000 1.096 388 I HN 0.194 nan 8.210 nan 0.000 0.443 389 E N 0.283 120.588 120.200 0.176 0.000 2.318 389 E HA 0.181 4.560 4.350 0.049 0.000 0.265 389 E C -0.482 176.214 176.600 0.160 0.000 1.069 389 E CA -1.130 55.380 56.400 0.183 0.000 0.893 389 E CB 1.010 30.814 29.700 0.172 0.000 1.076 389 E HN -0.007 nan 8.360 nan 0.000 0.414 390 L N 2.531 123.858 121.223 0.174 0.000 2.601 390 L HA -0.023 4.347 4.340 0.049 0.000 0.277 390 L C -0.466 176.441 176.870 0.063 0.000 1.219 390 L CA 1.007 55.891 54.840 0.072 0.000 0.915 390 L CB -0.375 41.636 42.059 -0.080 0.000 1.160 390 L HN 0.632 nan 8.230 nan 0.000 0.494 391 S N 3.242 118.976 115.700 0.058 0.000 2.587 391 S HA 0.972 5.472 4.470 0.049 0.000 0.269 391 S C -1.012 173.641 174.600 0.088 0.000 1.154 391 S CA -0.428 57.814 58.200 0.069 0.000 0.824 391 S CB 1.290 64.552 63.200 0.103 0.000 1.118 391 S HN 1.242 nan 8.310 nan 0.000 0.462 392 A N 0.818 123.699 122.820 0.102 0.000 2.594 392 A HA 0.891 5.240 4.320 0.049 0.000 0.295 392 A C -2.078 175.601 177.584 0.157 0.000 1.071 392 A CA -0.507 51.617 52.037 0.146 0.000 0.685 392 A CB 1.544 20.642 19.000 0.163 0.000 1.285 392 A HN 1.247 nan 8.150 nan 0.000 0.405 393 D N -0.496 120.016 120.400 0.186 0.000 2.654 393 D HA 0.690 5.359 4.640 0.049 0.000 0.231 393 D C -0.853 175.563 176.300 0.193 0.000 1.239 393 D CA 0.170 54.277 54.000 0.179 0.000 0.790 393 D CB 1.672 42.584 40.800 0.187 0.000 1.480 393 D HN 1.635 nan 8.370 nan 0.000 0.442 394 A N 1.228 124.143 122.820 0.159 0.000 2.565 394 A HA 0.663 5.013 4.320 0.049 0.000 0.298 394 A C -3.133 174.526 177.584 0.124 0.000 1.062 394 A CA -1.096 51.038 52.037 0.160 0.000 0.723 394 A CB 2.039 21.137 19.000 0.163 0.000 1.282 394 A HN 0.451 nan 8.150 nan 0.000 0.400 395 P HA 0.435 nan 4.420 nan 0.000 0.284 395 P C -0.512 176.831 177.300 0.072 0.000 1.253 395 P CA -0.158 62.999 63.100 0.095 0.000 0.800 395 P CB 0.758 32.550 31.700 0.154 0.000 0.961 396 I N 4.512 125.111 120.570 0.050 0.000 2.389 396 I HA 0.183 4.382 4.170 0.049 0.000 0.295 396 I C 1.007 177.121 176.117 -0.005 0.000 1.117 396 I CA 0.238 61.601 61.300 0.106 0.000 1.317 396 I CB -0.509 37.561 38.000 0.117 0.000 1.431 396 I HN 0.415 nan 8.210 nan 0.000 0.521 397 R N 3.079 123.432 120.500 -0.245 0.000 2.753 397 R HA 0.398 4.767 4.340 0.049 0.000 0.272 397 R C -1.243 174.471 176.300 -0.976 0.000 1.034 397 R CA -1.076 54.756 56.100 -0.447 0.000 0.869 397 R CB 0.856 31.042 30.300 -0.191 0.000 1.264 397 R HN 0.144 nan 8.270 nan 0.000 0.481 398 E N 2.225 121.948 120.200 -0.795 0.000 2.414 398 E HA 0.141 4.520 4.350 0.049 0.000 0.263 398 E C -1.589 174.797 176.600 -0.358 0.000 1.000 398 E CA -1.421 54.599 56.400 -0.634 0.000 0.914 398 E CB 0.743 30.299 29.700 -0.239 0.000 0.948 398 E HN 0.483 nan 8.360 nan 0.000 0.444 399 P HA 0.096 nan 4.420 nan 0.000 0.249 399 P C -1.101 176.203 177.300 0.007 0.000 1.583 399 P CA -0.396 62.619 63.100 -0.142 0.000 0.988 399 P CB -0.281 31.329 31.700 -0.151 0.000 1.530 400 Y N -1.186 119.110 120.300 -0.008 0.000 2.973 400 Y HA -0.197 4.383 4.550 0.049 0.000 0.153 400 Y C 0.331 176.252 175.900 0.035 0.000 1.748 400 Y CA -0.099 58.019 58.100 0.028 0.000 0.920 400 Y CB -2.538 35.950 38.460 0.046 0.000 1.478 400 Y HN 0.149 nan 8.280 nan 0.000 0.366 401 I N 1.585 122.180 120.570 0.042 0.000 2.321 401 I HA 0.592 4.792 4.170 0.049 0.000 0.291 401 I C 0.750 176.742 176.117 -0.208 0.000 0.998 401 I CA -0.509 60.727 61.300 -0.108 0.000 1.227 401 I CB 1.269 39.176 38.000 -0.155 0.000 1.368 401 I HN 0.545 nan 8.210 nan 0.000 0.466 402 A N 6.408 129.106 122.820 -0.205 0.000 2.279 402 A HA 0.661 5.011 4.320 0.049 0.000 0.303 402 A C -1.229 176.069 177.584 -0.477 0.000 1.108 402 A CA -0.221 51.736 52.037 -0.132 0.000 0.830 402 A CB 0.417 19.499 19.000 0.137 0.000 1.106 402 A HN 0.627 nan 8.150 nan 0.000 0.493 403 Y N 1.130 121.421 120.300 -0.014 0.000 2.646 403 Y HA 0.397 4.976 4.550 0.049 0.000 0.334 403 Y C -0.113 175.798 175.900 0.019 0.000 1.004 403 Y CA -0.263 57.805 58.100 -0.053 0.000 1.301 403 Y CB 1.196 39.559 38.460 -0.161 0.000 1.093 403 Y HN 0.693 nan 8.280 nan 0.000 0.530 404 L N 4.812 126.115 121.223 0.133 0.000 2.418 404 L HA 0.548 4.918 4.340 0.049 0.000 0.265 404 L C -0.664 176.255 176.870 0.083 0.000 1.143 404 L CA 0.011 54.944 54.840 0.155 0.000 0.809 404 L CB 0.846 43.040 42.059 0.225 0.000 1.124 404 L HN 0.734 nan 8.230 nan 0.000 0.456 405 Q N 3.575 123.419 119.800 0.073 0.000 2.617 405 Q HA 0.592 4.961 4.340 0.049 0.000 0.270 405 Q C -0.567 175.481 176.000 0.080 0.000 0.967 405 Q CA -0.522 55.306 55.803 0.043 0.000 0.887 405 Q CB 1.277 30.005 28.738 -0.017 0.000 1.516 405 Q HN 1.095 nan 8.270 nan 0.000 0.395 406 G N -0.325 108.531 108.800 0.093 0.000 2.728 406 G HA2 0.374 4.363 3.960 0.049 0.000 0.294 406 G HA3 0.374 4.363 3.960 0.049 0.000 0.294 406 G C 0.034 174.995 174.900 0.103 0.000 1.342 406 G CA -0.134 45.040 45.100 0.123 0.000 0.866 406 G HN 2.121 nan 8.290 nan 0.000 0.534 407 G N -2.111 106.774 108.800 0.142 0.000 2.661 407 G HA2 0.380 4.370 3.960 0.049 0.000 0.262 407 G HA3 0.380 4.370 3.960 0.049 0.000 0.262 407 G C 0.654 175.668 174.900 0.191 0.000 1.310 407 G CA 0.300 45.503 45.100 0.171 0.000 1.160 407 G HN 1.413 nan 8.290 nan 0.000 0.598 408 L N 0.422 121.784 121.223 0.231 0.000 2.042 408 L HA 0.054 4.424 4.340 0.049 0.000 0.210 408 L C 1.938 178.908 176.870 0.165 0.000 1.076 408 L CA 2.031 56.978 54.840 0.178 0.000 0.749 408 L CB -0.392 41.765 42.059 0.163 0.000 0.893 408 L HN 0.791 nan 8.230 nan 0.000 0.432 409 T N -4.874 109.792 114.554 0.186 0.000 2.861 409 T HA 0.235 4.614 4.350 0.049 0.000 0.287 409 T C 0.357 175.178 174.700 0.202 0.000 1.003 409 T CA -0.723 61.488 62.100 0.186 0.000 0.977 409 T CB 1.805 70.768 68.868 0.159 0.000 0.996 409 T HN 0.074 nan 8.240 nan 0.000 0.448 410 F N 2.554 122.549 119.950 0.076 0.000 2.154 410 F HA -0.145 4.411 4.527 0.049 0.000 0.301 410 F C 1.721 177.579 175.800 0.096 0.000 1.087 410 F CA 1.883 59.931 58.000 0.080 0.000 1.274 410 F CB -0.368 38.687 39.000 0.092 0.000 1.009 410 F HN 0.675 nan 8.300 nan 0.000 0.485 411 D N -0.846 119.558 120.400 0.006 0.000 2.123 411 D HA -0.275 4.395 4.640 0.049 0.000 0.196 411 D C 2.227 178.448 176.300 -0.132 0.000 0.992 411 D CA 1.788 55.723 54.000 -0.108 0.000 0.833 411 D CB -0.779 40.044 40.800 0.039 0.000 0.954 411 D HN 0.566 nan 8.370 nan 0.000 0.455 412 H N 0.580 119.579 119.070 -0.118 0.000 2.387 412 H HA -0.035 4.550 4.556 0.049 0.000 0.299 412 H C 1.925 177.165 175.328 -0.148 0.000 1.090 412 H CA 1.373 57.355 56.048 -0.109 0.000 1.332 412 H CB 0.313 30.056 29.762 -0.032 0.000 1.386 412 H HN 0.061 nan 8.280 nan 0.000 0.516 413 A N 1.509 124.150 122.820 -0.299 0.000 1.877 413 A HA -0.183 4.166 4.320 0.049 0.000 0.216 413 A C 2.436 179.812 177.584 -0.347 0.000 1.186 413 A CA 1.695 53.538 52.037 -0.323 0.000 0.620 413 A CB -0.577 18.326 19.000 -0.161 0.000 0.822 413 A HN 0.499 nan 8.150 nan 0.000 0.443 414 K N -0.159 119.951 120.400 -0.482 0.000 2.032 414 K HA -0.146 4.203 4.320 0.049 0.000 0.209 414 K C 1.815 178.219 176.600 -0.327 0.000 1.048 414 K CA 1.950 57.970 56.287 -0.445 0.000 0.927 414 K CB -0.383 31.732 32.500 -0.642 0.000 0.712 414 K HN 0.476 nan 8.250 nan 0.000 0.441 415 I N 0.762 121.143 120.570 -0.315 0.000 2.226 415 I HA -0.179 4.020 4.170 0.049 0.000 0.245 415 I C 2.497 178.432 176.117 -0.303 0.000 1.100 415 I CA 1.349 62.474 61.300 -0.291 0.000 1.374 415 I CB -0.602 37.250 38.000 -0.247 0.000 1.057 415 I HN 0.461 nan 8.210 nan 0.000 0.413 416 G N 1.132 109.728 108.800 -0.340 0.000 2.418 416 G HA2 -0.191 3.799 3.960 0.049 0.000 0.217 416 G HA3 -0.191 3.799 3.960 0.049 0.000 0.217 416 G C 1.685 176.415 174.900 -0.284 0.000 1.158 416 G CA 0.610 45.507 45.100 -0.338 0.000 0.771 416 G HN 0.307 nan 8.290 nan 0.000 0.545 417 I N 0.020 120.465 120.570 -0.209 0.000 2.202 417 I HA -0.096 4.104 4.170 0.049 0.000 0.242 417 I C 2.502 178.585 176.117 -0.056 0.000 1.091 417 I CA 0.391 61.641 61.300 -0.083 0.000 1.368 417 I CB -0.191 37.825 38.000 0.027 0.000 1.058 417 I HN 0.053 nan 8.210 nan 0.000 0.410 418 L N 0.372 121.534 121.223 -0.103 0.000 2.079 418 L HA -0.203 4.166 4.340 0.049 0.000 0.210 418 L C 2.337 179.164 176.870 -0.072 0.000 1.081 418 L CA 1.869 56.658 54.840 -0.085 0.000 0.752 418 L CB -0.720 41.235 42.059 -0.173 0.000 0.896 418 L HN 0.197 nan 8.230 nan 0.000 0.433 419 I N -1.151 119.340 120.570 -0.133 0.000 2.252 419 I HA -0.272 3.927 4.170 0.049 0.000 0.245 419 I C 2.535 178.590 176.117 -0.104 0.000 1.102 419 I CA 1.070 62.307 61.300 -0.106 0.000 1.385 419 I CB -0.457 37.442 38.000 -0.169 0.000 1.064 419 I HN 0.217 nan 8.210 nan 0.000 0.414 420 A N 0.713 123.413 122.820 -0.200 0.000 1.855 420 A HA -0.188 4.162 4.320 0.049 0.000 0.215 420 A C 2.214 179.806 177.584 0.014 0.000 1.191 420 A CA 1.328 53.192 52.037 -0.288 0.000 0.613 420 A CB -0.808 17.622 19.000 -0.949 0.000 0.829 420 A HN 0.352 nan 8.150 nan 0.000 0.442 421 L N 0.099 121.408 121.223 0.142 0.000 2.141 421 L HA -0.025 4.344 4.340 0.049 0.000 0.209 421 L C 2.203 179.169 176.870 0.161 0.000 1.094 421 L CA 2.298 57.287 54.840 0.249 0.000 0.763 421 L CB -0.542 41.672 42.059 0.258 0.000 0.908 421 L HN 0.260 nan 8.230 nan 0.000 0.437 422 S N -0.954 114.802 115.700 0.093 0.000 2.515 422 S HA -0.064 4.436 4.470 0.049 0.000 0.231 422 S C 1.976 176.616 174.600 0.066 0.000 0.987 422 S CA 0.596 58.842 58.200 0.076 0.000 0.936 422 S CB -0.272 62.961 63.200 0.055 0.000 0.766 422 S HN 0.430 nan 8.310 nan 0.000 0.528 423 R N 0.327 120.861 120.500 0.057 0.000 2.210 423 R HA 0.254 4.623 4.340 0.049 0.000 0.203 423 R C 1.649 177.979 176.300 0.050 0.000 1.010 423 R CA 0.640 56.762 56.100 0.036 0.000 1.008 423 R CB 0.048 30.349 30.300 0.001 0.000 0.923 423 R HN 0.384 nan 8.270 nan 0.000 0.469 424 I N -0.494 120.132 120.570 0.093 0.000 2.685 424 I HA 0.016 4.216 4.170 0.049 0.000 0.251 424 I C 0.190 176.394 176.117 0.145 0.000 1.102 424 I CA 0.198 61.570 61.300 0.120 0.000 1.442 424 I CB 0.435 38.545 38.000 0.184 0.000 1.194 424 I HN -0.203 nan 8.210 nan 0.000 0.448 425 V N 4.373 124.389 119.914 0.170 0.000 2.372 425 V HA 0.152 4.302 4.120 0.049 0.000 0.261 425 V C 0.285 176.436 176.094 0.095 0.000 1.055 425 V CA -0.417 61.968 62.300 0.141 0.000 0.930 425 V CB 0.268 32.189 31.823 0.162 0.000 1.031 425 V HN 0.149 nan 8.190 nan 0.000 0.479 426 K N 0.000 120.443 120.400 0.071 0.000 2.780 426 K HA 0.000 4.350 4.320 0.049 0.000 0.191 426 K CA 0.000 56.318 56.287 0.052 0.000 0.838 426 K CB 0.000 32.524 32.500 0.040 0.000 1.064 426 K HN 0.000 nan 8.250 nan 0.000 0.543