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 1rcw_1_B DATA FIRST_RESID 7 DATA SEQUENCE NFLDQLDLII QNKHXLEHTF YVKWSKGELT KEQLQAYAKD YYLHIKAFPK DATA SEQUENCE YLSAIHSRCD DLEARKLLLD NLXDEENGYP NHIDLWKQFV FALGVTPEEL DATA SEQUENCE EAHEPSEAAK AKVATFXRWC TGDSLAAGVA ALYSYESQIP RIAREKIRGL DATA SEQUENCE TEYFGFSNPE DYAYFTEHEE ADVRHAREEK ALIEXLLKDD ADKVLEASQE DATA SEQUENCE VTQSLYGFLD SFLD 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.515 175.510 0.008 0.000 1.280 7 N CA 0.000 53.058 53.050 0.013 0.000 0.885 7 N CB 0.000 38.524 38.487 0.061 0.000 1.341 8 F N 2.990 122.928 119.950 -0.020 0.000 2.216 8 F HA 0.169 4.696 4.527 -0.001 0.000 0.300 8 F C 1.653 177.433 175.800 -0.033 0.000 1.085 8 F CA 0.809 58.793 58.000 -0.026 0.000 1.326 8 F CB -0.507 38.474 39.000 -0.031 0.000 1.027 8 F HN 0.030 nan 8.300 nan 0.000 0.497 9 L N 0.519 121.210 121.223 -0.886 0.000 2.131 9 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 9 L C 2.082 178.811 176.870 -0.234 0.000 1.092 9 L CA 1.352 55.834 54.840 -0.596 0.000 0.759 9 L CB -0.873 40.825 42.059 -0.601 0.000 0.903 9 L HN 0.177 nan 8.230 nan 0.000 0.435 10 D N -0.196 120.107 120.400 -0.163 0.000 2.103 10 D HA -0.153 4.486 4.640 -0.001 0.000 0.199 10 D C 2.290 178.578 176.300 -0.020 0.000 0.978 10 D CA 0.954 54.914 54.000 -0.065 0.000 0.829 10 D CB -0.155 40.617 40.800 -0.046 0.000 0.981 10 D HN 0.377 nan 8.370 nan 0.000 0.464 11 Q N 0.131 119.929 119.800 -0.004 0.000 2.112 11 Q HA -0.167 4.172 4.340 -0.001 0.000 0.206 11 Q C 2.247 178.268 176.000 0.035 0.000 0.987 11 Q CA 0.774 56.594 55.803 0.029 0.000 0.858 11 Q CB -0.214 28.559 28.738 0.058 0.000 0.905 11 Q HN 0.173 nan 8.270 nan 0.000 0.420 12 L N 1.522 122.767 121.223 0.036 0.000 2.013 12 L HA -0.225 4.114 4.340 -0.001 0.000 0.212 12 L C 1.575 178.502 176.870 0.095 0.000 1.073 12 L CA 2.021 56.898 54.840 0.060 0.000 0.753 12 L CB -0.586 41.494 42.059 0.036 0.000 0.890 12 L HN 0.128 nan 8.230 nan 0.000 0.432 13 D N -0.791 119.662 120.400 0.088 0.000 2.178 13 D HA -0.126 4.514 4.640 -0.001 0.000 0.202 13 D C 2.341 178.686 176.300 0.074 0.000 0.974 13 D CA 1.273 55.343 54.000 0.117 0.000 0.841 13 D CB -0.009 40.850 40.800 0.097 0.000 0.953 13 D HN 0.389 nan 8.370 nan 0.000 0.478 14 L N 0.357 121.609 121.223 0.048 0.000 2.093 14 L HA -0.092 4.248 4.340 -0.001 0.000 0.208 14 L C 2.479 179.370 176.870 0.035 0.000 1.085 14 L CA 0.486 55.348 54.840 0.037 0.000 0.755 14 L CB -0.198 41.876 42.059 0.025 0.000 0.904 14 L HN -0.018 nan 8.230 nan 0.000 0.435 15 I N -0.100 120.488 120.570 0.030 0.000 2.208 15 I HA -0.344 3.826 4.170 -0.001 0.000 0.245 15 I C 2.356 178.480 176.117 0.012 0.000 1.097 15 I CA 1.633 62.940 61.300 0.012 0.000 1.363 15 I CB -0.149 37.852 38.000 0.002 0.000 1.051 15 I HN 0.168 nan 8.210 nan 0.000 0.413 16 I N -0.167 120.425 120.570 0.036 0.000 2.202 16 I HA -0.286 3.883 4.170 -0.001 0.000 0.242 16 I C 2.610 178.786 176.117 0.100 0.000 1.091 16 I CA 1.256 62.579 61.300 0.038 0.000 1.368 16 I CB -0.455 37.562 38.000 0.030 0.000 1.058 16 I HN 0.254 nan 8.210 nan 0.000 0.410 17 Q N 0.498 120.365 119.800 0.111 0.000 2.112 17 Q HA -0.211 4.128 4.340 -0.001 0.000 0.206 17 Q C 1.677 177.741 176.000 0.106 0.000 0.987 17 Q CA 1.310 57.186 55.803 0.122 0.000 0.858 17 Q CB -0.359 28.418 28.738 0.066 0.000 0.905 17 Q HN 0.570 nan 8.270 nan 0.000 0.420 18 N N 0.494 119.232 118.700 0.064 0.000 2.467 18 N HA -0.040 4.699 4.740 -0.001 0.000 0.184 18 N C 0.275 175.801 175.510 0.027 0.000 1.106 18 N CA 0.523 53.600 53.050 0.046 0.000 0.892 18 N CB 0.307 38.807 38.487 0.021 0.000 0.969 18 N HN 0.072 nan 8.380 nan 0.000 0.454 19 K N 0.596 121.004 120.400 0.013 0.000 3.207 19 K HA 0.080 4.400 4.320 -0.001 0.000 0.166 19 K C -0.813 175.810 176.600 0.039 0.000 1.079 19 K CA -0.347 55.865 56.287 -0.126 0.000 0.818 19 K CB 0.232 32.532 32.500 -0.334 0.000 0.967 19 K HN 0.006 nan 8.250 nan 0.000 0.594 23 E N 0.129 120.504 120.200 0.292 0.000 2.465 23 E HA 0.051 4.401 4.350 -0.001 0.000 0.191 23 E C 0.445 177.177 176.600 0.220 0.000 1.053 23 E CA -0.126 56.417 56.400 0.239 0.000 0.869 23 E CB 0.356 30.193 29.700 0.229 0.000 0.977 23 E HN 0.275 nan 8.360 nan 0.000 0.483 24 H N 0.807 119.928 119.070 0.085 0.000 2.629 24 H HA 0.047 4.603 4.556 -0.001 0.000 0.357 24 H C 0.906 176.260 175.328 0.044 0.000 1.121 24 H CA 0.589 56.552 56.048 -0.142 0.000 1.406 24 H CB 1.357 30.916 29.762 -0.340 0.000 1.456 24 H HN -0.104 nan 8.280 nan 0.000 0.579 25 T N 4.685 119.104 114.554 -0.225 0.000 2.760 25 T HA -0.231 4.118 4.350 -0.001 0.000 0.269 25 T C 1.734 176.543 174.700 0.181 0.000 1.047 25 T CA 1.630 63.724 62.100 -0.009 0.000 1.139 25 T CB -0.398 68.416 68.868 -0.090 0.000 0.855 25 T HN 0.607 nan 8.240 nan 0.000 0.471 26 F N 0.433 120.546 119.950 0.272 0.000 2.161 26 F HA -0.141 4.385 4.527 -0.001 0.000 0.300 26 F C 1.811 177.547 175.800 -0.106 0.000 1.089 26 F CA 1.215 59.239 58.000 0.041 0.000 1.282 26 F CB -0.240 38.713 39.000 -0.079 0.000 1.010 26 F HN 0.205 nan 8.300 nan 0.000 0.485 27 Y N -1.402 119.061 120.300 0.272 0.000 2.448 27 Y HA -0.041 4.508 4.550 -0.001 0.000 0.289 27 Y C 2.236 178.221 175.900 0.141 0.000 1.114 27 Y CA 0.738 58.938 58.100 0.166 0.000 1.235 27 Y CB -0.388 38.148 38.460 0.128 0.000 1.045 27 Y HN -0.154 nan 8.280 nan 0.000 0.554 28 V N 0.520 120.567 119.914 0.221 0.000 2.287 28 V HA -0.348 3.771 4.120 -0.001 0.000 0.248 28 V C 2.145 178.275 176.094 0.061 0.000 1.053 28 V CA 1.965 64.341 62.300 0.126 0.000 1.027 28 V CB -0.508 31.362 31.823 0.078 0.000 0.646 28 V HN 0.349 nan 8.190 nan 0.000 0.447 29 K N -0.944 119.453 120.400 -0.006 0.000 2.020 29 K HA -0.265 4.055 4.320 -0.001 0.000 0.212 29 K C 2.073 178.600 176.600 -0.121 0.000 1.050 29 K CA 2.092 58.317 56.287 -0.103 0.000 0.929 29 K CB -0.417 31.979 32.500 -0.174 0.000 0.714 29 K HN 0.645 nan 8.250 nan 0.000 0.443 30 W N 2.214 123.340 121.300 -0.289 0.000 2.304 30 W HA -0.289 4.371 4.660 -0.001 0.000 0.315 30 W C 2.103 178.600 176.519 -0.037 0.000 1.233 30 W CA 2.546 59.774 57.345 -0.196 0.000 1.261 30 W CB -0.503 28.851 29.460 -0.176 0.000 1.150 30 W HN 0.176 nan 8.180 nan 0.000 0.494 31 S N -0.021 115.840 115.700 0.267 0.000 2.489 31 S HA -0.055 4.415 4.470 -0.001 0.000 0.228 31 S C 1.420 176.070 174.600 0.084 0.000 0.995 31 S CA 0.880 59.240 58.200 0.268 0.000 0.934 31 S CB -0.312 63.035 63.200 0.246 0.000 0.771 31 S HN 0.319 nan 8.310 nan 0.000 0.522 32 K N 0.715 121.044 120.400 -0.118 0.000 2.372 32 K HA 0.327 4.647 4.320 -0.001 0.000 0.200 32 K C 0.984 177.132 176.600 -0.754 0.000 1.022 32 K CA 0.289 56.409 56.287 -0.278 0.000 1.125 32 K CB 0.193 32.587 32.500 -0.177 0.000 0.855 32 K HN 0.466 nan 8.250 nan 0.000 0.524 33 G N 2.419 110.593 108.800 -1.042 0.000 2.160 33 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.251 33 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.251 33 G C 0.061 174.517 174.900 -0.741 0.000 1.008 33 G CA 0.154 44.399 45.100 -1.425 0.000 0.724 33 G HN 0.485 nan 8.290 nan 0.000 0.514 34 E N -0.464 119.457 120.200 -0.466 0.000 2.370 34 E HA 0.356 4.705 4.350 -0.001 0.000 0.194 34 E C 0.721 177.191 176.600 -0.217 0.000 1.057 34 E CA -0.153 56.069 56.400 -0.296 0.000 1.011 34 E CB 0.346 29.915 29.700 -0.219 0.000 1.132 34 E HN 0.543 nan 8.360 nan 0.000 0.450 35 L N 0.880 121.983 121.223 -0.199 0.000 2.331 35 L HA 0.340 4.679 4.340 -0.001 0.000 0.275 35 L C 0.743 177.617 176.870 0.006 0.000 1.022 35 L CA -0.943 53.827 54.840 -0.116 0.000 0.812 35 L CB 1.608 43.545 42.059 -0.202 0.000 1.257 35 L HN 0.005 nan 8.230 nan 0.000 0.435 36 T N -2.313 112.254 114.554 0.021 0.000 2.882 36 T HA 0.167 4.516 4.350 -0.001 0.000 0.287 36 T C 0.863 175.638 174.700 0.125 0.000 1.014 36 T CA -0.716 61.421 62.100 0.063 0.000 1.049 36 T CB 1.606 70.499 68.868 0.043 0.000 1.001 36 T HN 0.615 nan 8.240 nan 0.000 0.525 37 K N 0.534 121.022 120.400 0.146 0.000 2.063 37 K HA -0.190 4.129 4.320 -0.001 0.000 0.208 37 K C 2.111 178.755 176.600 0.074 0.000 1.048 37 K CA 1.812 58.178 56.287 0.132 0.000 0.928 37 K CB -0.202 32.374 32.500 0.128 0.000 0.713 37 K HN 0.746 nan 8.250 nan 0.000 0.442 38 E N 0.350 120.596 120.200 0.077 0.000 2.085 38 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 38 E C 2.096 178.763 176.600 0.111 0.000 0.994 38 E CA 1.616 58.067 56.400 0.084 0.000 0.801 38 E CB -0.001 29.750 29.700 0.085 0.000 0.743 38 E HN 0.367 nan 8.360 nan 0.000 0.453 39 Q N 0.044 119.915 119.800 0.117 0.000 2.124 39 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 39 Q C 2.289 178.376 176.000 0.145 0.000 0.977 39 Q CA 0.827 56.730 55.803 0.168 0.000 0.850 39 Q CB -0.099 28.725 28.738 0.143 0.000 0.901 39 Q HN 0.327 nan 8.270 nan 0.000 0.429 40 L N 0.479 121.743 121.223 0.068 0.000 2.027 40 L HA -0.245 4.095 4.340 -0.001 0.000 0.206 40 L C 2.273 179.189 176.870 0.076 0.000 1.074 40 L CA 1.417 56.283 54.840 0.044 0.000 0.745 40 L CB -0.114 41.835 42.059 -0.182 0.000 0.898 40 L HN 0.325 nan 8.230 nan 0.000 0.433 41 Q N -0.799 119.019 119.800 0.031 0.000 2.167 41 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 41 Q C 2.239 178.267 176.000 0.047 0.000 0.970 41 Q CA 1.402 57.207 55.803 0.003 0.000 0.855 41 Q CB -0.171 28.572 28.738 0.008 0.000 0.911 41 Q HN 0.598 nan 8.270 nan 0.000 0.438 42 A N 0.486 123.377 122.820 0.119 0.000 1.855 42 A HA -0.224 4.096 4.320 -0.001 0.000 0.215 42 A C 1.928 179.637 177.584 0.208 0.000 1.191 42 A CA 1.349 53.505 52.037 0.198 0.000 0.613 42 A CB -0.969 18.231 19.000 0.334 0.000 0.829 42 A HN 0.504 nan 8.150 nan 0.000 0.442 43 Y N 0.834 121.037 120.300 -0.162 0.000 2.114 43 Y HA -0.193 4.357 4.550 -0.001 0.000 0.282 43 Y C 2.613 178.625 175.900 0.187 0.000 1.165 43 Y CA 1.633 59.450 58.100 -0.472 0.000 1.148 43 Y CB -0.557 37.539 38.460 -0.607 0.000 0.972 43 Y HN 0.306 nan 8.280 nan 0.000 0.504 44 A N 0.205 123.140 122.820 0.192 0.000 1.877 44 A HA -0.190 4.130 4.320 -0.001 0.000 0.216 44 A C 2.193 179.943 177.584 0.276 0.000 1.186 44 A CA 1.984 54.176 52.037 0.260 0.000 0.620 44 A CB -0.614 18.356 19.000 -0.049 0.000 0.822 44 A HN 0.525 nan 8.150 nan 0.000 0.443 45 K N -0.637 119.786 120.400 0.038 0.000 2.057 45 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 45 K C 1.573 178.166 176.600 -0.012 0.000 1.049 45 K CA 1.633 57.846 56.287 -0.124 0.000 0.931 45 K CB -0.195 31.999 32.500 -0.510 0.000 0.714 45 K HN 0.421 nan 8.250 nan 0.000 0.440 46 D N -0.878 119.597 120.400 0.124 0.000 2.317 46 D HA -0.077 4.563 4.640 -0.001 0.000 0.211 46 D C 1.031 177.596 176.300 0.441 0.000 0.966 46 D CA 0.543 54.806 54.000 0.438 0.000 0.876 46 D CB 0.136 41.321 40.800 0.641 0.000 0.927 46 D HN 0.190 nan 8.370 nan 0.000 0.519 47 Y N -0.889 119.540 120.300 0.214 0.000 2.561 47 Y HA -0.117 4.432 4.550 -0.001 0.000 0.291 47 Y C 1.508 177.350 175.900 -0.097 0.000 1.141 47 Y CA 0.455 58.532 58.100 -0.039 0.000 1.303 47 Y CB 0.006 38.293 38.460 -0.289 0.000 1.015 47 Y HN 0.039 nan 8.280 nan 0.000 0.547 48 Y N -0.230 120.136 120.300 0.111 0.000 2.293 48 Y HA -0.224 4.326 4.550 -0.001 0.000 0.291 48 Y C 2.040 177.932 175.900 -0.013 0.000 1.137 48 Y CA 1.071 59.195 58.100 0.040 0.000 1.202 48 Y CB -0.584 37.986 38.460 0.184 0.000 0.990 48 Y HN 0.221 nan 8.280 nan 0.000 0.537 49 L N -0.300 120.930 121.223 0.011 0.000 2.046 49 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 49 L C 2.440 179.226 176.870 -0.140 0.000 1.077 49 L CA 2.493 57.273 54.840 -0.100 0.000 0.747 49 L CB -1.005 41.051 42.059 -0.004 0.000 0.896 49 L HN 0.354 nan 8.230 nan 0.000 0.432 50 H N -0.958 117.969 119.070 -0.240 0.000 2.357 50 H HA -0.093 4.462 4.556 -0.001 0.000 0.301 50 H C 2.087 177.255 175.328 -0.266 0.000 1.082 50 H CA 1.990 57.869 56.048 -0.282 0.000 1.342 50 H CB 0.016 29.510 29.762 -0.447 0.000 1.389 50 H HN 0.267 nan 8.280 nan 0.000 0.511 51 I N 0.857 121.239 120.570 -0.313 0.000 2.226 51 I HA -0.226 3.944 4.170 -0.001 0.000 0.245 51 I C 2.086 178.042 176.117 -0.268 0.000 1.100 51 I CA 1.445 62.541 61.300 -0.340 0.000 1.374 51 I CB -0.875 36.883 38.000 -0.404 0.000 1.057 51 I HN 0.295 nan 8.210 nan 0.000 0.413 52 K N 0.556 120.772 120.400 -0.307 0.000 2.155 52 K HA -0.019 4.301 4.320 -0.001 0.000 0.203 52 K C 2.121 178.532 176.600 -0.315 0.000 1.052 52 K CA 1.215 57.325 56.287 -0.294 0.000 0.948 52 K CB -0.108 32.154 32.500 -0.398 0.000 0.728 52 K HN 0.288 nan 8.250 nan 0.000 0.448 53 A N 0.268 122.838 122.820 -0.417 0.000 2.016 53 A HA -0.065 4.254 4.320 -0.001 0.000 0.217 53 A C 1.824 178.814 177.584 -0.990 0.000 1.162 53 A CA 0.523 52.203 52.037 -0.595 0.000 0.662 53 A CB -0.532 18.148 19.000 -0.534 0.000 0.812 53 A HN 0.262 nan 8.150 nan 0.000 0.450 54 F N 1.329 120.658 119.950 -1.036 0.000 2.063 54 F HA -0.167 4.359 4.527 -0.001 0.000 0.298 54 F C -0.601 174.853 175.800 -0.577 0.000 1.109 54 F CA 2.648 60.053 58.000 -0.992 0.000 1.212 54 F CB -0.964 37.696 39.000 -0.567 0.000 0.973 54 F HN 0.190 nan 8.300 nan 0.000 0.480 55 P HA -0.196 nan 4.420 nan 0.000 0.218 55 P C 1.073 178.244 177.300 -0.215 0.000 1.148 55 P CA 2.028 65.037 63.100 -0.150 0.000 0.822 55 P CB -0.125 31.512 31.700 -0.105 0.000 0.784 56 K N -1.442 118.774 120.400 -0.307 0.000 2.155 56 K HA -0.119 4.201 4.320 -0.001 0.000 0.203 56 K C 2.194 178.705 176.600 -0.148 0.000 1.052 56 K CA 1.230 57.386 56.287 -0.219 0.000 0.948 56 K CB -0.610 31.761 32.500 -0.214 0.000 0.728 56 K HN 0.310 nan 8.250 nan 0.000 0.448 57 Y N 1.367 121.505 120.300 -0.271 0.000 2.128 57 Y HA -0.249 4.301 4.550 -0.001 0.000 0.284 57 Y C 2.323 178.102 175.900 -0.202 0.000 1.154 57 Y CA 0.464 58.395 58.100 -0.282 0.000 1.149 57 Y CB -0.360 37.772 38.460 -0.546 0.000 0.976 57 Y HN -0.043 nan 8.280 nan 0.000 0.505 58 L N -0.215 120.957 121.223 -0.085 0.000 2.027 58 L HA -0.211 4.128 4.340 -0.001 0.000 0.206 58 L C 2.692 179.568 176.870 0.010 0.000 1.074 58 L CA 1.563 56.382 54.840 -0.034 0.000 0.745 58 L CB -0.698 41.331 42.059 -0.050 0.000 0.898 58 L HN 0.268 nan 8.230 nan 0.000 0.433 59 S N 0.018 115.701 115.700 -0.029 0.000 2.402 59 S HA -0.127 4.343 4.470 -0.001 0.000 0.229 59 S C 2.174 176.807 174.600 0.054 0.000 1.021 59 S CA 0.724 58.919 58.200 -0.009 0.000 0.974 59 S CB -0.478 62.683 63.200 -0.065 0.000 0.800 59 S HN 0.335 nan 8.310 nan 0.000 0.484 60 A N 2.030 124.872 122.820 0.037 0.000 1.940 60 A HA 0.032 4.352 4.320 -0.001 0.000 0.219 60 A C 2.207 179.832 177.584 0.067 0.000 1.176 60 A CA 1.602 53.670 52.037 0.052 0.000 0.631 60 A CB -0.775 18.261 19.000 0.060 0.000 0.814 60 A HN 0.610 nan 8.150 nan 0.000 0.446 61 I N -1.985 118.632 120.570 0.078 0.000 2.277 61 I HA -0.172 3.998 4.170 -0.001 0.000 0.243 61 I C 2.558 178.724 176.117 0.082 0.000 1.094 61 I CA 1.221 62.564 61.300 0.073 0.000 1.393 61 I CB -0.585 37.459 38.000 0.073 0.000 1.078 61 I HN 0.503 nan 8.210 nan 0.000 0.417 62 H N 1.566 120.639 119.070 0.005 0.000 2.319 62 H HA -0.204 4.351 4.556 -0.001 0.000 0.297 62 H C 2.330 177.659 175.328 0.001 0.000 1.097 62 H CA 2.242 58.291 56.048 0.001 0.000 1.285 62 H CB 0.050 29.808 29.762 -0.006 0.000 1.368 62 H HN 0.372 nan 8.280 nan 0.000 0.495 63 S N 0.034 115.832 115.700 0.162 0.000 2.507 63 S HA -0.032 4.438 4.470 -0.001 0.000 0.235 63 S C 1.797 176.407 174.600 0.018 0.000 0.988 63 S CA 0.579 58.837 58.200 0.097 0.000 0.944 63 S CB -0.133 63.119 63.200 0.087 0.000 0.762 63 S HN 0.409 nan 8.310 nan 0.000 0.526 64 R N -0.548 119.954 120.500 0.003 0.000 2.509 64 R HA 0.351 4.691 4.340 -0.001 0.000 0.300 64 R C -0.382 175.900 176.300 -0.031 0.000 0.985 64 R CA -0.146 55.948 56.100 -0.009 0.000 1.092 64 R CB 0.499 30.803 30.300 0.007 0.000 1.237 64 R HN 0.417 nan 8.270 nan 0.000 0.546 65 C N 0.735 119.993 119.300 -0.072 0.000 2.345 65 C HA 0.349 4.809 4.460 -0.001 0.000 0.323 65 C C 0.412 175.335 174.990 -0.111 0.000 1.276 65 C CA -0.673 58.293 59.018 -0.085 0.000 1.543 65 C CB 0.809 28.488 27.740 -0.103 0.000 2.211 65 C HN 0.428 nan 8.230 nan 0.000 0.493 66 D N 1.820 122.177 120.400 -0.071 0.000 2.369 66 D HA 0.082 4.721 4.640 -0.001 0.000 0.211 66 D C -0.046 176.221 176.300 -0.055 0.000 1.077 66 D CA 0.412 54.374 54.000 -0.064 0.000 0.842 66 D CB 0.157 40.932 40.800 -0.041 0.000 0.947 66 D HN 0.684 nan 8.370 nan 0.000 0.509 67 D N 1.428 121.796 120.400 -0.053 0.000 2.352 67 D HA 0.046 4.686 4.640 -0.001 0.000 0.245 67 D C 1.572 177.844 176.300 -0.047 0.000 1.224 67 D CA -0.171 53.805 54.000 -0.038 0.000 0.879 67 D CB 0.812 41.596 40.800 -0.026 0.000 1.057 67 D HN 0.021 nan 8.370 nan 0.000 0.491 68 L N 2.897 124.098 121.223 -0.036 0.000 2.042 68 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 68 L C 2.074 178.936 176.870 -0.014 0.000 1.076 68 L CA 0.999 55.821 54.840 -0.030 0.000 0.749 68 L CB -0.194 41.856 42.059 -0.016 0.000 0.893 68 L HN 0.376 nan 8.230 nan 0.000 0.432 69 E N 0.191 120.387 120.200 -0.006 0.000 2.106 69 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 69 E C 2.187 178.792 176.600 0.009 0.000 0.984 69 E CA 1.279 57.682 56.400 0.005 0.000 0.806 69 E CB -0.129 29.575 29.700 0.006 0.000 0.750 69 E HN 0.391 nan 8.360 nan 0.000 0.458 70 A N 0.634 123.454 122.820 -0.000 0.000 1.930 70 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 70 A C 2.071 179.664 177.584 0.015 0.000 1.175 70 A CA 1.335 53.376 52.037 0.007 0.000 0.627 70 A CB -0.342 18.657 19.000 -0.003 0.000 0.815 70 A HN 0.100 nan 8.150 nan 0.000 0.443 71 R N -0.181 120.308 120.500 -0.018 0.000 2.096 71 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 71 R C 2.129 178.505 176.300 0.127 0.000 1.127 71 R CA 1.566 57.665 56.100 -0.001 0.000 0.968 71 R CB -0.329 29.856 30.300 -0.192 0.000 0.861 71 R HN 0.527 nan 8.270 nan 0.000 0.440 72 K N 0.714 121.158 120.400 0.072 0.000 2.032 72 K HA -0.115 4.204 4.320 -0.001 0.000 0.209 72 K C 2.193 178.829 176.600 0.061 0.000 1.048 72 K CA 1.286 57.614 56.287 0.069 0.000 0.927 72 K CB -0.202 32.323 32.500 0.042 0.000 0.712 72 K HN 0.108 nan 8.250 nan 0.000 0.441 73 L N 0.790 122.045 121.223 0.052 0.000 2.046 73 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 73 L C 2.325 179.224 176.870 0.048 0.000 1.077 73 L CA 1.045 55.913 54.840 0.047 0.000 0.747 73 L CB -0.473 41.613 42.059 0.045 0.000 0.896 73 L HN 0.171 nan 8.230 nan 0.000 0.432 74 L N -0.577 120.691 121.223 0.076 0.000 2.046 74 L HA -0.245 4.095 4.340 -0.001 0.000 0.208 74 L C 2.547 179.442 176.870 0.042 0.000 1.077 74 L CA 1.119 56.006 54.840 0.079 0.000 0.747 74 L CB -0.380 41.768 42.059 0.147 0.000 0.896 74 L HN 0.265 nan 8.230 nan 0.000 0.432 75 L N -0.350 120.913 121.223 0.066 0.000 2.012 75 L HA -0.273 4.067 4.340 -0.001 0.000 0.210 75 L C 2.240 179.095 176.870 -0.026 0.000 1.073 75 L CA 1.520 56.352 54.840 -0.013 0.000 0.748 75 L CB -0.358 41.709 42.059 0.013 0.000 0.891 75 L HN 0.310 nan 8.230 nan 0.000 0.431 76 D N -0.043 120.356 120.400 -0.002 0.000 2.116 76 D HA -0.214 4.425 4.640 -0.001 0.000 0.193 76 D C 1.888 178.160 176.300 -0.046 0.000 0.998 76 D CA 1.446 55.443 54.000 -0.005 0.000 0.836 76 D CB -0.401 40.413 40.800 0.023 0.000 0.951 76 D HN 0.355 nan 8.370 nan 0.000 0.449 77 N N 0.185 118.824 118.700 -0.102 0.000 2.120 77 N HA -0.070 4.670 4.740 -0.001 0.000 0.188 77 N C 0.943 176.334 175.510 -0.198 0.000 1.024 77 N CA 0.113 52.985 53.050 -0.295 0.000 0.852 77 N CB -0.421 37.880 38.487 -0.309 0.000 1.003 77 N HN 0.169 nan 8.380 nan 0.000 0.424 81 E N 1.075 121.068 120.200 -0.344 0.000 2.072 81 E HA -0.062 4.288 4.350 -0.001 0.000 0.190 81 E C 1.327 177.751 176.600 -0.294 0.000 0.982 81 E CA 1.003 57.141 56.400 -0.436 0.000 0.803 81 E CB 0.608 30.251 29.700 -0.095 0.000 0.755 81 E HN 0.443 nan 8.360 nan 0.000 0.453 82 E N -0.134 119.967 120.200 -0.164 0.000 2.536 82 E HA 0.017 4.366 4.350 -0.001 0.000 0.220 82 E C 0.193 176.767 176.600 -0.043 0.000 0.876 82 E CA -0.202 56.154 56.400 -0.073 0.000 1.190 82 E CB 0.497 30.164 29.700 -0.055 0.000 1.191 82 E HN -0.053 nan 8.360 nan 0.000 0.557 83 N N 0.321 118.987 118.700 -0.056 0.000 2.513 83 N HA 0.370 5.109 4.740 -0.001 0.000 0.274 83 N C -0.039 175.471 175.510 -0.001 0.000 1.189 83 N CA 1.438 54.475 53.050 -0.021 0.000 0.975 83 N CB 1.255 39.727 38.487 -0.026 0.000 1.157 83 N HN 0.278 nan 8.380 nan 0.000 0.465 84 G N 0.572 109.395 108.800 0.038 0.000 2.728 84 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.294 84 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.294 84 G C -1.775 173.209 174.900 0.140 0.000 1.342 84 G CA -0.213 44.930 45.100 0.072 0.000 0.866 84 G HN 0.763 nan 8.290 nan 0.000 0.534 85 Y N 1.378 121.696 120.300 0.031 0.000 2.433 85 Y HA 0.653 5.202 4.550 -0.001 0.000 0.337 85 Y C -1.931 173.999 175.900 0.049 0.000 1.026 85 Y CA -1.540 56.588 58.100 0.046 0.000 1.037 85 Y CB 2.014 40.499 38.460 0.042 0.000 1.245 85 Y HN 0.744 nan 8.280 nan 0.000 0.443 86 P HA 0.265 nan 4.420 nan 0.000 0.284 86 P C -1.154 176.007 177.300 -0.231 0.000 1.253 86 P CA -0.387 62.183 63.100 -0.883 0.000 0.800 86 P CB 1.281 32.548 31.700 -0.722 0.000 0.961 87 N N 0.271 118.933 118.700 -0.064 0.000 2.476 87 N HA 0.049 4.788 4.740 -0.001 0.000 0.287 87 N C 1.024 176.658 175.510 0.207 0.000 1.262 87 N CA -0.333 52.748 53.050 0.053 0.000 0.980 87 N CB -0.224 38.285 38.487 0.036 0.000 1.163 87 N HN 0.426 nan 8.380 nan 0.000 0.592 88 H N -1.021 118.104 119.070 0.091 0.000 2.387 88 H HA 0.050 4.605 4.556 -0.001 0.000 0.299 88 H C 1.419 176.918 175.328 0.286 0.000 1.090 88 H CA 1.096 57.274 56.048 0.217 0.000 1.332 88 H CB 0.033 29.935 29.762 0.233 0.000 1.386 88 H HN 0.362 nan 8.280 nan 0.000 0.516 89 I N 1.036 121.789 120.570 0.306 0.000 2.142 89 I HA -0.272 3.897 4.170 -0.001 0.000 0.240 89 I C 1.978 178.249 176.117 0.257 0.000 1.078 89 I CA 1.161 62.621 61.300 0.267 0.000 1.343 89 I CB -0.174 37.939 38.000 0.188 0.000 1.046 89 I HN 0.214 nan 8.210 nan 0.000 0.405 90 D N 0.914 121.427 120.400 0.188 0.000 2.133 90 D HA -0.194 4.445 4.640 -0.001 0.000 0.195 90 D C 2.305 178.655 176.300 0.083 0.000 0.997 90 D CA 1.458 55.532 54.000 0.124 0.000 0.840 90 D CB -0.365 40.452 40.800 0.029 0.000 0.947 90 D HN 0.342 nan 8.370 nan 0.000 0.452 91 L N -0.369 120.940 121.223 0.144 0.000 2.141 91 L HA -0.089 4.250 4.340 -0.001 0.000 0.209 91 L C 2.543 179.499 176.870 0.144 0.000 1.094 91 L CA 0.628 55.556 54.840 0.147 0.000 0.763 91 L CB -0.250 41.934 42.059 0.209 0.000 0.908 91 L HN 0.231 nan 8.230 nan 0.000 0.437 92 W N 1.725 123.001 121.300 -0.040 0.000 2.418 92 W HA -0.154 4.505 4.660 -0.001 0.000 0.292 92 W C 2.183 178.541 176.519 -0.268 0.000 1.213 92 W CA 1.180 58.348 57.345 -0.295 0.000 1.283 92 W CB 0.070 29.277 29.460 -0.421 0.000 1.119 92 W HN 0.114 nan 8.180 nan 0.000 0.542 93 K N 0.378 120.662 120.400 -0.193 0.000 2.063 93 K HA -0.230 4.089 4.320 -0.001 0.000 0.208 93 K C 1.977 178.005 176.600 -0.952 0.000 1.048 93 K CA 1.698 57.577 56.287 -0.681 0.000 0.928 93 K CB -0.495 31.713 32.500 -0.486 0.000 0.713 93 K HN 0.328 nan 8.250 nan 0.000 0.442 94 Q N -0.137 119.417 119.800 -0.410 0.000 2.084 94 Q HA -0.164 4.176 4.340 -0.001 0.000 0.202 94 Q C 2.004 177.920 176.000 -0.141 0.000 0.978 94 Q CA 1.371 57.062 55.803 -0.187 0.000 0.844 94 Q CB -0.216 28.518 28.738 -0.006 0.000 0.898 94 Q HN 0.246 nan 8.270 nan 0.000 0.426 95 F N 0.846 120.583 119.950 -0.356 0.000 2.102 95 F HA -0.202 4.325 4.527 -0.001 0.000 0.298 95 F C 1.941 177.535 175.800 -0.343 0.000 1.105 95 F CA 1.023 58.836 58.000 -0.312 0.000 1.239 95 F CB -0.416 38.224 39.000 -0.599 0.000 0.991 95 F HN -0.203 nan 8.300 nan 0.000 0.474 96 V N 0.132 119.585 119.914 -0.768 0.000 2.287 96 V HA -0.311 3.808 4.120 -0.001 0.000 0.248 96 V C 2.416 178.338 176.094 -0.287 0.000 1.053 96 V CA 1.943 63.835 62.300 -0.680 0.000 1.027 96 V CB -0.970 30.475 31.823 -0.630 0.000 0.646 96 V HN 0.252 nan 8.190 nan 0.000 0.447 97 F N 0.923 120.728 119.950 -0.241 0.000 2.171 97 F HA -0.053 4.473 4.527 -0.001 0.000 0.300 97 F C 2.444 178.155 175.800 -0.148 0.000 1.090 97 F CA 0.779 58.687 58.000 -0.155 0.000 1.293 97 F CB -1.555 37.388 39.000 -0.096 0.000 1.013 97 F HN 0.149 nan 8.300 nan 0.000 0.486 98 A N -0.207 122.623 122.820 0.016 0.000 2.121 98 A HA -0.040 4.279 4.320 -0.001 0.000 0.218 98 A C 2.146 179.683 177.584 -0.078 0.000 1.154 98 A CA 0.787 52.787 52.037 -0.060 0.000 0.679 98 A CB -1.011 17.968 19.000 -0.034 0.000 0.795 98 A HN 0.399 nan 8.150 nan 0.000 0.458 99 L N -1.442 119.718 121.223 -0.105 0.000 2.610 99 L HA 0.128 4.468 4.340 -0.001 0.000 0.232 99 L C 1.721 178.572 176.870 -0.032 0.000 1.149 99 L CA 0.642 55.442 54.840 -0.067 0.000 0.872 99 L CB -0.131 41.762 42.059 -0.277 0.000 0.992 99 L HN 0.584 nan 8.230 nan 0.000 0.447 100 G N -0.349 108.435 108.800 -0.026 0.000 2.157 100 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.239 100 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.239 100 G C 0.197 175.095 174.900 -0.004 0.000 0.982 100 G CA -0.051 45.041 45.100 -0.012 0.000 0.650 100 G HN 0.078 nan 8.290 nan 0.000 0.527 101 V N 2.274 122.193 119.914 0.008 0.000 2.583 101 V HA 0.593 4.713 4.120 -0.001 0.000 0.287 101 V C 1.280 177.407 176.094 0.054 0.000 1.051 101 V CA 0.360 62.680 62.300 0.032 0.000 1.010 101 V CB 1.328 33.164 31.823 0.023 0.000 0.988 101 V HN 0.733 nan 8.190 nan 0.000 0.478 102 T N 2.876 117.429 114.554 -0.001 0.000 2.899 102 T HA 0.338 4.688 4.350 -0.001 0.000 0.284 102 T C -1.768 172.877 174.700 -0.091 0.000 1.004 102 T CA -1.867 60.165 62.100 -0.113 0.000 1.043 102 T CB 1.570 70.382 68.868 -0.094 0.000 1.013 102 T HN 0.414 nan 8.240 nan 0.000 0.518 103 P HA -0.125 nan 4.420 nan 0.000 0.216 103 P C 1.630 178.958 177.300 0.046 0.000 1.153 103 P CA 0.887 63.909 63.100 -0.130 0.000 0.858 103 P CB 0.107 31.627 31.700 -0.300 0.000 0.789 104 E N 0.028 120.226 120.200 -0.003 0.000 2.031 104 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 104 E C 1.946 178.590 176.600 0.074 0.000 0.994 104 E CA 1.300 57.723 56.400 0.038 0.000 0.800 104 E CB -0.382 29.325 29.700 0.011 0.000 0.752 104 E HN 0.348 nan 8.360 nan 0.000 0.447 105 E N 0.390 120.629 120.200 0.065 0.000 2.130 105 E HA -0.224 4.125 4.350 -0.001 0.000 0.196 105 E C 2.144 178.825 176.600 0.135 0.000 0.998 105 E CA 0.968 57.425 56.400 0.094 0.000 0.806 105 E CB -0.151 29.593 29.700 0.072 0.000 0.738 105 E HN 0.079 nan 8.360 nan 0.000 0.459 106 L N 1.321 122.626 121.223 0.135 0.000 2.027 106 L HA -0.152 4.187 4.340 -0.001 0.000 0.206 106 L C 1.904 178.900 176.870 0.210 0.000 1.074 106 L CA 1.778 56.694 54.840 0.128 0.000 0.745 106 L CB -0.149 41.946 42.059 0.060 0.000 0.898 106 L HN -0.068 nan 8.230 nan 0.000 0.433 107 E N -0.237 120.088 120.200 0.208 0.000 2.338 107 E HA -0.040 4.309 4.350 -0.001 0.000 0.197 107 E C 2.028 178.746 176.600 0.196 0.000 1.007 107 E CA 0.989 57.527 56.400 0.230 0.000 0.849 107 E CB -0.247 29.562 29.700 0.181 0.000 0.774 107 E HN 0.619 nan 8.360 nan 0.000 0.506 108 A N 0.180 123.106 122.820 0.178 0.000 2.095 108 A HA -0.044 4.276 4.320 -0.001 0.000 0.212 108 A C 0.893 178.579 177.584 0.169 0.000 1.162 108 A CA -0.057 52.067 52.037 0.145 0.000 0.753 108 A CB -0.470 18.597 19.000 0.111 0.000 0.840 108 A HN 0.209 nan 8.150 nan 0.000 0.468 109 H N 1.758 120.905 119.070 0.128 0.000 3.125 109 H HA 0.115 4.670 4.556 -0.001 0.000 0.310 109 H C -0.265 175.141 175.328 0.131 0.000 0.980 109 H CA 0.466 56.595 56.048 0.136 0.000 1.422 109 H CB 0.311 30.176 29.762 0.172 0.000 1.432 109 H HN 0.187 nan 8.280 nan 0.000 0.577 110 E N 6.962 126.966 120.200 -0.327 0.000 2.152 110 E HA 0.159 4.508 4.350 -0.001 0.000 0.285 110 E C -2.253 174.091 176.600 -0.427 0.000 1.043 110 E CA -1.937 54.316 56.400 -0.245 0.000 0.839 110 E CB 0.835 30.451 29.700 -0.139 0.000 1.069 110 E HN 0.627 nan 8.360 nan 0.000 0.399 111 P HA -0.094 nan 4.420 nan 0.000 0.262 111 P C -0.079 177.222 177.300 0.001 0.000 1.182 111 P CA 0.237 63.360 63.100 0.037 0.000 0.761 111 P CB 0.400 32.155 31.700 0.091 0.000 0.795 112 S N 2.439 118.190 115.700 0.084 0.000 2.576 112 S HA 0.019 4.489 4.470 -0.001 0.000 0.272 112 S C 1.232 175.858 174.600 0.043 0.000 1.352 112 S CA -0.280 57.949 58.200 0.049 0.000 1.021 112 S CB 0.487 63.723 63.200 0.060 0.000 0.887 112 S HN 0.376 nan 8.310 nan 0.000 0.542 113 E N 1.576 121.786 120.200 0.016 0.000 2.118 113 E HA -0.137 4.213 4.350 -0.001 0.000 0.195 113 E C 2.337 178.956 176.600 0.032 0.000 0.992 113 E CA 1.556 57.966 56.400 0.016 0.000 0.804 113 E CB -1.055 28.648 29.700 0.004 0.000 0.741 113 E HN 0.829 nan 8.360 nan 0.000 0.458 114 A N 1.355 124.199 122.820 0.040 0.000 1.933 114 A HA -0.053 4.267 4.320 -0.001 0.000 0.218 114 A C 2.406 180.088 177.584 0.163 0.000 1.175 114 A CA 1.913 53.999 52.037 0.082 0.000 0.628 114 A CB -0.451 18.569 19.000 0.033 0.000 0.814 114 A HN 0.270 nan 8.150 nan 0.000 0.444 115 A N -0.209 122.727 122.820 0.193 0.000 1.898 115 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 115 A C 2.091 179.674 177.584 -0.002 0.000 1.181 115 A CA 1.707 53.787 52.037 0.073 0.000 0.620 115 A CB -0.396 18.703 19.000 0.165 0.000 0.819 115 A HN 0.509 nan 8.150 nan 0.000 0.442 116 K N -0.228 120.192 120.400 0.033 0.000 2.097 116 K HA -0.073 4.247 4.320 -0.001 0.000 0.206 116 K C 2.202 178.813 176.600 0.019 0.000 1.049 116 K CA 1.143 57.443 56.287 0.022 0.000 0.933 116 K CB -0.281 32.231 32.500 0.020 0.000 0.717 116 K HN 0.452 nan 8.250 nan 0.000 0.442 117 A N 1.646 124.476 122.820 0.017 0.000 1.929 117 A HA -0.180 4.140 4.320 -0.001 0.000 0.216 117 A C 2.023 179.606 177.584 -0.001 0.000 1.176 117 A CA 1.447 53.490 52.037 0.009 0.000 0.628 117 A CB -0.301 18.708 19.000 0.014 0.000 0.816 117 A HN 0.230 nan 8.150 nan 0.000 0.444 118 K N -0.067 120.322 120.400 -0.018 0.000 2.025 118 K HA -0.091 4.229 4.320 -0.001 0.000 0.207 118 K C 1.774 178.430 176.600 0.093 0.000 1.049 118 K CA 1.738 57.995 56.287 -0.050 0.000 0.933 118 K CB -0.318 32.048 32.500 -0.224 0.000 0.714 118 K HN 0.188 nan 8.250 nan 0.000 0.438 119 V N 1.557 121.536 119.914 0.109 0.000 2.343 119 V HA -0.230 3.890 4.120 -0.001 0.000 0.247 119 V C 2.512 178.737 176.094 0.218 0.000 1.051 119 V CA 1.979 64.441 62.300 0.271 0.000 1.036 119 V CB -0.666 31.262 31.823 0.174 0.000 0.654 119 V HN 0.532 nan 8.190 nan 0.000 0.451 120 A N -0.550 122.329 122.820 0.098 0.000 1.969 120 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 120 A C 2.384 179.971 177.584 0.005 0.000 1.169 120 A CA 2.258 54.324 52.037 0.047 0.000 0.635 120 A CB -0.832 18.174 19.000 0.010 0.000 0.810 120 A HN 0.496 nan 8.150 nan 0.000 0.445 121 T N -0.009 114.534 114.554 -0.018 0.000 2.652 121 T HA -0.024 4.325 4.350 -0.001 0.000 0.267 121 T C 0.770 175.438 174.700 -0.053 0.000 1.039 121 T CA 0.991 63.051 62.100 -0.066 0.000 1.153 121 T CB -0.451 68.335 68.868 -0.137 0.000 0.863 121 T HN 0.338 nan 8.240 nan 0.000 0.428 125 W N 0.940 122.195 121.300 -0.075 0.000 2.418 125 W HA -0.010 4.650 4.660 -0.001 0.000 0.292 125 W C 1.945 178.440 176.519 -0.040 0.000 1.213 125 W CA 0.981 58.287 57.345 -0.065 0.000 1.283 125 W CB -0.071 29.335 29.460 -0.090 0.000 1.119 125 W HN 0.147 nan 8.180 nan 0.000 0.542 126 C N -0.561 118.843 119.300 0.174 0.000 2.448 126 C HA -0.090 4.370 4.460 -0.001 0.000 0.280 126 C C 2.428 177.462 174.990 0.074 0.000 1.398 126 C CA 1.647 60.734 59.018 0.115 0.000 1.774 126 C CB -1.653 26.143 27.740 0.093 0.000 1.888 126 C HN 0.431 nan 8.230 nan 0.000 0.519 127 T N -1.793 112.782 114.554 0.037 0.000 3.122 127 T HA 0.315 4.665 4.350 -0.001 0.000 0.250 127 T C 0.867 175.555 174.700 -0.020 0.000 1.067 127 T CA 0.513 62.616 62.100 0.005 0.000 0.966 127 T CB 0.065 68.926 68.868 -0.013 0.000 1.002 127 T HN 0.452 nan 8.240 nan 0.000 0.542 128 G N 1.156 109.945 108.800 -0.019 0.000 2.525 128 G HA2 0.390 4.350 3.960 -0.001 0.000 0.287 128 G HA3 0.390 4.350 3.960 -0.001 0.000 0.287 128 G C 0.075 174.974 174.900 -0.002 0.000 1.350 128 G CA -0.467 44.601 45.100 -0.052 0.000 1.039 128 G HN 0.203 nan 8.290 nan 0.000 0.513 129 D N -0.919 119.477 120.400 -0.008 0.000 2.317 129 D HA 0.023 4.662 4.640 -0.001 0.000 0.211 129 D C 1.176 177.498 176.300 0.037 0.000 0.966 129 D CA 0.583 54.588 54.000 0.008 0.000 0.876 129 D CB 0.178 40.976 40.800 -0.003 0.000 0.927 129 D HN 0.191 nan 8.370 nan 0.000 0.519 130 S N 0.337 116.087 115.700 0.084 0.000 2.420 130 S HA 0.288 4.757 4.470 -0.001 0.000 0.313 130 S C 1.135 175.794 174.600 0.098 0.000 1.079 130 S CA -0.692 57.563 58.200 0.092 0.000 1.104 130 S CB 0.333 63.608 63.200 0.126 0.000 0.969 130 S HN 0.015 nan 8.310 nan 0.000 0.471 131 L N 4.564 125.822 121.223 0.058 0.000 2.093 131 L HA -0.014 4.326 4.340 -0.001 0.000 0.208 131 L C 2.879 179.783 176.870 0.056 0.000 1.085 131 L CA 1.494 56.367 54.840 0.055 0.000 0.755 131 L CB -0.747 41.330 42.059 0.030 0.000 0.904 131 L HN 0.787 nan 8.230 nan 0.000 0.435 132 A N 0.207 123.051 122.820 0.040 0.000 1.902 132 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 132 A C 2.544 180.143 177.584 0.024 0.000 1.181 132 A CA 1.650 53.705 52.037 0.030 0.000 0.623 132 A CB -0.673 18.333 19.000 0.010 0.000 0.818 132 A HN 0.380 nan 8.150 nan 0.000 0.443 133 A N -0.445 122.391 122.820 0.027 0.000 1.972 133 A HA 0.146 4.466 4.320 -0.001 0.000 0.219 133 A C 2.365 179.953 177.584 0.006 0.000 1.169 133 A CA 1.815 53.831 52.037 -0.035 0.000 0.635 133 A CB -1.309 17.720 19.000 0.047 0.000 0.810 133 A HN 0.703 nan 8.150 nan 0.000 0.446 134 G N -0.370 108.508 108.800 0.130 0.000 2.446 134 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.217 134 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.217 134 G C 1.483 176.438 174.900 0.092 0.000 1.168 134 G CA 1.371 46.559 45.100 0.146 0.000 0.771 134 G HN 0.342 nan 8.290 nan 0.000 0.551 135 V N 1.416 121.377 119.914 0.078 0.000 2.515 135 V HA -0.044 4.075 4.120 -0.001 0.000 0.250 135 V C 3.263 179.433 176.094 0.127 0.000 1.058 135 V CA 1.761 64.121 62.300 0.100 0.000 1.064 135 V CB -0.681 31.191 31.823 0.081 0.000 0.675 135 V HN 0.478 nan 8.190 nan 0.000 0.461 136 A N 0.224 123.080 122.820 0.060 0.000 1.933 136 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 136 A C 2.452 180.068 177.584 0.054 0.000 1.175 136 A CA 1.906 53.981 52.037 0.063 0.000 0.628 136 A CB -0.704 18.268 19.000 -0.046 0.000 0.814 136 A HN 0.545 nan 8.150 nan 0.000 0.444 137 A N 0.103 122.886 122.820 -0.062 0.000 1.883 137 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 137 A C 2.163 179.884 177.584 0.229 0.000 1.186 137 A CA 1.652 53.643 52.037 -0.077 0.000 0.624 137 A CB -0.693 18.241 19.000 -0.111 0.000 0.822 137 A HN 0.495 nan 8.150 nan 0.000 0.444 138 L N -2.354 119.042 121.223 0.288 0.000 2.093 138 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 138 L C 2.618 179.764 176.870 0.460 0.000 1.085 138 L CA 1.718 56.810 54.840 0.420 0.000 0.755 138 L CB -0.773 41.456 42.059 0.283 0.000 0.904 138 L HN 0.572 nan 8.230 nan 0.000 0.435 139 Y N 0.942 121.377 120.300 0.225 0.000 2.224 139 Y HA -0.243 4.306 4.550 -0.001 0.000 0.289 139 Y C 2.668 178.671 175.900 0.171 0.000 1.146 139 Y CA 1.585 59.792 58.100 0.179 0.000 1.182 139 Y CB -0.168 38.353 38.460 0.102 0.000 0.983 139 Y HN 0.049 nan 8.280 nan 0.000 0.524 140 S N -0.829 114.986 115.700 0.190 0.000 2.507 140 S HA -0.151 4.319 4.470 -0.001 0.000 0.235 140 S C 1.330 175.992 174.600 0.103 0.000 0.988 140 S CA 1.152 59.392 58.200 0.066 0.000 0.944 140 S CB -0.458 62.778 63.200 0.059 0.000 0.762 140 S HN 0.720 nan 8.310 nan 0.000 0.526 141 Y N 1.584 121.964 120.300 0.134 0.000 2.333 141 Y HA 0.231 4.780 4.550 -0.001 0.000 0.287 141 Y C 2.058 178.005 175.900 0.077 0.000 1.149 141 Y CA 0.750 58.961 58.100 0.185 0.000 1.193 141 Y CB -0.328 38.401 38.460 0.449 0.000 1.175 141 Y HN 0.074 nan 8.280 nan 0.000 0.518 142 E N 0.127 120.415 120.200 0.147 0.000 2.160 142 E HA -0.209 4.140 4.350 -0.001 0.000 0.195 142 E C 2.163 178.663 176.600 -0.167 0.000 0.991 142 E CA 1.624 58.024 56.400 -0.001 0.000 0.810 142 E CB -0.176 29.668 29.700 0.239 0.000 0.742 142 E HN 0.586 nan 8.360 nan 0.000 0.466 143 S N 0.489 115.987 115.700 -0.336 0.000 2.442 143 S HA -0.195 4.275 4.470 -0.001 0.000 0.236 143 S C 1.769 176.215 174.600 -0.255 0.000 1.007 143 S CA 0.875 58.815 58.200 -0.433 0.000 0.965 143 S CB -0.124 62.502 63.200 -0.955 0.000 0.773 143 S HN 0.270 nan 8.310 nan 0.000 0.504 144 Q N 0.015 119.643 119.800 -0.286 0.000 2.331 144 Q HA 0.197 4.537 4.340 -0.001 0.000 0.203 144 Q C 1.838 177.716 176.000 -0.203 0.000 0.944 144 Q CA 0.457 56.103 55.803 -0.261 0.000 0.892 144 Q CB -0.130 28.294 28.738 -0.524 0.000 0.983 144 Q HN 0.502 nan 8.270 nan 0.000 0.482 145 I N 1.096 121.514 120.570 -0.252 0.000 2.315 145 I HA -0.125 4.044 4.170 -0.001 0.000 0.248 145 I C -0.717 175.346 176.117 -0.090 0.000 1.117 145 I CA 0.915 62.098 61.300 -0.196 0.000 1.404 145 I CB -1.999 35.873 38.000 -0.214 0.000 1.071 145 I HN 0.037 nan 8.210 nan 0.000 0.419 146 P HA -0.194 nan 4.420 nan 0.000 0.215 146 P C 1.907 179.179 177.300 -0.046 0.000 1.163 146 P CA 1.642 64.713 63.100 -0.050 0.000 0.894 146 P CB -0.202 31.469 31.700 -0.048 0.000 0.791 147 R N -0.538 119.939 120.500 -0.038 0.000 2.075 147 R HA -0.060 4.280 4.340 -0.001 0.000 0.232 147 R C 2.304 178.552 176.300 -0.087 0.000 1.126 147 R CA 1.249 57.322 56.100 -0.046 0.000 0.963 147 R CB -0.776 29.508 30.300 -0.028 0.000 0.858 147 R HN 0.194 nan 8.270 nan 0.000 0.435 148 I N 0.373 120.877 120.570 -0.110 0.000 2.252 148 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 148 I C 2.555 178.526 176.117 -0.243 0.000 1.102 148 I CA 1.190 62.346 61.300 -0.241 0.000 1.385 148 I CB -0.366 37.458 38.000 -0.293 0.000 1.064 148 I HN 0.211 nan 8.210 nan 0.000 0.414 149 A N 1.890 124.646 122.820 -0.108 0.000 1.883 149 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 149 A C 2.377 179.879 177.584 -0.136 0.000 1.186 149 A CA 2.058 54.082 52.037 -0.022 0.000 0.624 149 A CB -0.708 18.380 19.000 0.148 0.000 0.822 149 A HN 0.520 nan 8.150 nan 0.000 0.444 150 R N -1.294 119.148 120.500 -0.096 0.000 2.148 150 R HA -0.014 4.325 4.340 -0.001 0.000 0.223 150 R C 1.565 177.794 176.300 -0.119 0.000 1.088 150 R CA 1.241 57.282 56.100 -0.098 0.000 0.985 150 R CB -0.360 29.906 30.300 -0.057 0.000 0.880 150 R HN 0.335 nan 8.270 nan 0.000 0.451 151 E N 1.690 121.810 120.200 -0.134 0.000 2.106 151 E HA -0.100 4.250 4.350 -0.001 0.000 0.192 151 E C 1.641 178.209 176.600 -0.054 0.000 0.984 151 E CA 1.107 57.460 56.400 -0.078 0.000 0.806 151 E CB 0.075 29.713 29.700 -0.102 0.000 0.750 151 E HN 0.334 nan 8.360 nan 0.000 0.458 152 K N 0.230 120.430 120.400 -0.333 0.000 2.057 152 K HA -0.023 4.297 4.320 -0.001 0.000 0.206 152 K C 2.216 178.660 176.600 -0.260 0.000 1.050 152 K CA 0.687 56.694 56.287 -0.466 0.000 0.935 152 K CB -0.065 31.749 32.500 -1.143 0.000 0.715 152 K HN 0.046 nan 8.250 nan 0.000 0.439 153 I N 0.429 120.760 120.570 -0.399 0.000 2.179 153 I HA -0.321 3.849 4.170 -0.001 0.000 0.242 153 I C 2.603 178.550 176.117 -0.283 0.000 1.088 153 I CA 1.164 62.173 61.300 -0.485 0.000 1.357 153 I CB -0.206 37.504 38.000 -0.485 0.000 1.051 153 I HN 0.184 nan 8.210 nan 0.000 0.409 154 R N 0.848 121.270 120.500 -0.130 0.000 2.083 154 R HA -0.184 4.156 4.340 -0.001 0.000 0.237 154 R C 2.280 178.545 176.300 -0.059 0.000 1.137 154 R CA 1.939 57.992 56.100 -0.078 0.000 0.951 154 R CB -0.629 29.660 30.300 -0.017 0.000 0.851 154 R HN 0.469 nan 8.270 nan 0.000 0.434 155 G N 0.771 109.658 108.800 0.146 0.000 2.402 155 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.216 155 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.216 155 G C 1.549 176.496 174.900 0.079 0.000 1.162 155 G CA 0.407 45.585 45.100 0.130 0.000 0.777 155 G HN 0.225 nan 8.290 nan 0.000 0.539 156 L N 0.455 121.717 121.223 0.063 0.000 2.043 156 L HA -0.129 4.210 4.340 -0.001 0.000 0.212 156 L C 3.159 180.051 176.870 0.037 0.000 1.075 156 L CA 1.631 56.419 54.840 -0.086 0.000 0.752 156 L CB -0.674 41.115 42.059 -0.449 0.000 0.891 156 L HN 0.185 nan 8.230 nan 0.000 0.432 157 T N -1.329 113.204 114.554 -0.035 0.000 2.732 157 T HA -0.192 4.157 4.350 -0.001 0.000 0.261 157 T C 1.820 176.465 174.700 -0.091 0.000 1.040 157 T CA 1.435 63.541 62.100 0.011 0.000 1.145 157 T CB -0.012 68.827 68.868 -0.048 0.000 0.866 157 T HN 0.214 nan 8.240 nan 0.000 0.427 158 E N -0.477 119.545 120.200 -0.297 0.000 2.299 158 E HA 0.037 4.387 4.350 -0.001 0.000 0.193 158 E C 0.936 177.126 176.600 -0.684 0.000 0.998 158 E CA 0.874 56.933 56.400 -0.568 0.000 0.851 158 E CB 0.088 29.251 29.700 -0.895 0.000 0.795 158 E HN 0.715 nan 8.360 nan 0.000 0.492 159 Y N -3.065 117.093 120.300 -0.236 0.000 2.425 159 Y HA 0.241 4.791 4.550 -0.001 0.000 0.261 159 Y C 0.475 175.926 175.900 -0.749 0.000 1.084 159 Y CA -0.447 57.328 58.100 -0.541 0.000 1.248 159 Y CB 0.684 38.645 38.460 -0.832 0.000 1.270 159 Y HN -0.056 nan 8.280 nan 0.000 0.524 160 F N -0.372 119.576 119.950 -0.003 0.000 2.683 160 F HA 0.464 4.990 4.527 -0.001 0.000 0.306 160 F C 1.476 177.422 175.800 0.243 0.000 1.102 160 F CA 0.159 58.195 58.000 0.061 0.000 1.244 160 F CB 0.976 39.949 39.000 -0.044 0.000 1.029 160 F HN 0.038 nan 8.300 nan 0.000 0.545 161 G N 0.219 109.193 108.800 0.291 0.000 2.143 161 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.248 161 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.248 161 G C 0.034 175.141 174.900 0.345 0.000 0.991 161 G CA -0.458 44.790 45.100 0.247 0.000 0.689 161 G HN 0.163 nan 8.290 nan 0.000 0.522 162 F N 2.595 122.646 119.950 0.168 0.000 2.651 162 F HA 0.356 4.882 4.527 -0.001 0.000 0.347 162 F C 1.906 177.837 175.800 0.218 0.000 1.284 162 F CA -0.170 57.967 58.000 0.228 0.000 1.175 162 F CB 0.328 39.551 39.000 0.372 0.000 1.542 162 F HN 0.229 nan 8.300 nan 0.000 0.661 163 S N -0.243 115.588 115.700 0.217 0.000 2.527 163 S HA -0.043 4.426 4.470 -0.001 0.000 0.222 163 S C 0.714 175.382 174.600 0.113 0.000 0.985 163 S CA -0.078 58.213 58.200 0.151 0.000 0.921 163 S CB -0.290 62.957 63.200 0.078 0.000 0.772 163 S HN 0.445 nan 8.310 nan 0.000 0.529 164 N N 2.299 121.039 118.700 0.066 0.000 2.501 164 N HA 0.428 5.168 4.740 -0.001 0.000 0.245 164 N C -2.371 173.064 175.510 -0.125 0.000 0.974 164 N CA -2.498 50.540 53.050 -0.021 0.000 0.941 164 N CB 1.575 40.027 38.487 -0.059 0.000 1.122 164 N HN -0.141 nan 8.380 nan 0.000 0.507 165 P HA -0.134 nan 4.420 nan 0.000 0.218 165 P C 0.501 177.424 177.300 -0.629 0.000 1.146 165 P CA 1.175 63.869 63.100 -0.677 0.000 0.813 165 P CB 0.362 31.898 31.700 -0.273 0.000 0.778 166 E N -0.824 119.210 120.200 -0.277 0.000 2.268 166 E HA -0.149 4.200 4.350 -0.001 0.000 0.195 166 E C 1.170 177.717 176.600 -0.087 0.000 0.995 166 E CA 0.584 56.892 56.400 -0.154 0.000 0.836 166 E CB -0.294 29.361 29.700 -0.075 0.000 0.763 166 E HN 0.307 nan 8.360 nan 0.000 0.491 167 D N -0.150 120.202 120.400 -0.081 0.000 2.312 167 D HA -0.120 4.520 4.640 -0.001 0.000 0.211 167 D C 0.526 177.114 176.300 0.481 0.000 0.964 167 D CA 0.804 54.878 54.000 0.123 0.000 0.877 167 D CB 0.139 40.904 40.800 -0.059 0.000 0.924 167 D HN 0.448 nan 8.370 nan 0.000 0.515 168 Y N -2.483 118.065 120.300 0.413 0.000 2.699 168 Y HA 0.723 5.273 4.550 -0.001 0.000 0.282 168 Y C 1.433 177.467 175.900 0.223 0.000 1.058 168 Y CA -0.966 57.372 58.100 0.397 0.000 1.194 168 Y CB -0.268 38.443 38.460 0.419 0.000 1.193 168 Y HN -0.173 nan 8.280 nan 0.000 0.562 169 A N 0.413 123.311 122.820 0.131 0.000 1.940 169 A HA -0.258 4.061 4.320 -0.001 0.000 0.219 169 A C 1.894 179.504 177.584 0.044 0.000 1.176 169 A CA 1.942 54.015 52.037 0.061 0.000 0.631 169 A CB -1.056 17.949 19.000 0.008 0.000 0.814 169 A HN 0.761 nan 8.150 nan 0.000 0.446 170 Y N -0.551 119.659 120.300 -0.150 0.000 2.165 170 Y HA -0.270 4.280 4.550 -0.001 0.000 0.286 170 Y C 1.884 177.586 175.900 -0.330 0.000 1.155 170 Y CA 2.271 60.174 58.100 -0.329 0.000 1.164 170 Y CB -0.371 37.715 38.460 -0.622 0.000 0.978 170 Y HN 0.319 nan 8.280 nan 0.000 0.513 171 F N -1.201 118.815 119.950 0.110 0.000 2.187 171 F HA -0.129 4.397 4.527 -0.001 0.000 0.295 171 F C 2.438 178.253 175.800 0.024 0.000 1.091 171 F CA 1.429 59.445 58.000 0.027 0.000 1.308 171 F CB -0.922 38.066 39.000 -0.021 0.000 1.030 171 F HN -0.167 nan 8.300 nan 0.000 0.487 172 T N -0.468 114.247 114.554 0.268 0.000 2.720 172 T HA -0.198 4.151 4.350 -0.001 0.000 0.268 172 T C 1.888 176.594 174.700 0.009 0.000 1.037 172 T CA 1.430 63.625 62.100 0.158 0.000 1.144 172 T CB -0.212 68.760 68.868 0.174 0.000 0.864 172 T HN 0.108 nan 8.240 nan 0.000 0.444 173 E N 0.615 120.769 120.200 -0.076 0.000 2.051 173 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 173 E C 2.115 178.510 176.600 -0.341 0.000 0.991 173 E CA 1.440 57.703 56.400 -0.227 0.000 0.799 173 E CB -0.308 29.172 29.700 -0.366 0.000 0.748 173 E HN 0.614 nan 8.360 nan 0.000 0.449 174 H N 0.408 119.230 119.070 -0.412 0.000 2.462 174 H HA 0.047 4.603 4.556 -0.001 0.000 0.292 174 H C 1.945 177.151 175.328 -0.203 0.000 1.049 174 H CA 1.038 56.857 56.048 -0.382 0.000 1.334 174 H CB 0.052 29.511 29.762 -0.504 0.000 1.404 174 H HN 0.239 nan 8.280 nan 0.000 0.544 175 E N 0.333 120.516 120.200 -0.029 0.000 2.169 175 E HA -0.252 4.098 4.350 -0.001 0.000 0.202 175 E C 1.479 178.034 176.600 -0.075 0.000 1.016 175 E CA 1.718 58.099 56.400 -0.033 0.000 0.817 175 E CB 0.094 29.790 29.700 -0.006 0.000 0.736 175 E HN 0.659 nan 8.360 nan 0.000 0.462 176 E N -0.805 119.324 120.200 -0.118 0.000 2.152 176 E HA 0.070 4.420 4.350 -0.001 0.000 0.195 176 E C 2.077 178.556 176.600 -0.200 0.000 0.934 176 E CA 0.443 56.767 56.400 -0.128 0.000 0.869 176 E CB -0.035 29.601 29.700 -0.108 0.000 0.842 176 E HN 0.148 nan 8.360 nan 0.000 0.472 177 A N 2.087 124.725 122.820 -0.302 0.000 1.892 177 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 177 A C 1.590 178.801 177.584 -0.621 0.000 1.188 177 A CA 2.109 53.867 52.037 -0.465 0.000 0.631 177 A CB -0.555 18.117 19.000 -0.546 0.000 0.822 177 A HN 0.076 nan 8.150 nan 0.000 0.447 178 D N -0.795 119.347 120.400 -0.430 0.000 2.348 178 D HA 0.029 4.669 4.640 -0.001 0.000 0.216 178 D C 1.831 178.056 176.300 -0.126 0.000 0.970 178 D CA 0.564 54.410 54.000 -0.258 0.000 0.889 178 D CB -0.109 40.630 40.800 -0.102 0.000 0.912 178 D HN 0.217 nan 8.370 nan 0.000 0.524 179 V N 0.550 120.386 119.914 -0.129 0.000 2.295 179 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 179 V C 2.523 178.603 176.094 -0.024 0.000 1.049 179 V CA 1.646 63.912 62.300 -0.056 0.000 1.024 179 V CB -0.358 31.434 31.823 -0.052 0.000 0.648 179 V HN 0.152 nan 8.190 nan 0.000 0.447 180 R N -0.617 119.838 120.500 -0.075 0.000 2.083 180 R HA -0.191 4.148 4.340 -0.001 0.000 0.237 180 R C 2.332 178.708 176.300 0.127 0.000 1.137 180 R CA 2.173 58.272 56.100 -0.001 0.000 0.951 180 R CB -0.408 29.869 30.300 -0.037 0.000 0.851 180 R HN 0.692 nan 8.270 nan 0.000 0.434 181 H N -0.862 118.238 119.070 0.049 0.000 2.387 181 H HA -0.043 4.513 4.556 -0.001 0.000 0.299 181 H C 2.065 177.481 175.328 0.146 0.000 1.090 181 H CA 0.655 56.759 56.048 0.093 0.000 1.332 181 H CB 0.046 29.869 29.762 0.101 0.000 1.386 181 H HN 0.419 nan 8.280 nan 0.000 0.516 182 A N 1.408 124.381 122.820 0.254 0.000 1.877 182 A HA -0.200 4.119 4.320 -0.001 0.000 0.216 182 A C 2.271 180.047 177.584 0.320 0.000 1.186 182 A CA 1.528 53.755 52.037 0.315 0.000 0.620 182 A CB -0.540 18.570 19.000 0.183 0.000 0.822 182 A HN 0.328 nan 8.150 nan 0.000 0.443 183 R N -0.051 120.563 120.500 0.191 0.000 2.091 183 R HA -0.163 4.177 4.340 -0.001 0.000 0.238 183 R C 1.926 178.286 176.300 0.100 0.000 1.136 183 R CA 1.855 58.029 56.100 0.122 0.000 0.959 183 R CB -0.273 30.075 30.300 0.079 0.000 0.856 183 R HN 0.672 nan 8.270 nan 0.000 0.437 184 E N -0.055 120.221 120.200 0.126 0.000 2.208 184 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 184 E C 1.829 178.485 176.600 0.092 0.000 0.988 184 E CA 0.986 57.446 56.400 0.099 0.000 0.828 184 E CB 0.088 29.853 29.700 0.109 0.000 0.763 184 E HN 0.536 nan 8.360 nan 0.000 0.478 185 E N 1.213 121.499 120.200 0.144 0.000 2.106 185 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 185 E C 1.968 178.559 176.600 -0.014 0.000 0.984 185 E CA 0.730 57.206 56.400 0.127 0.000 0.806 185 E CB 0.051 29.919 29.700 0.280 0.000 0.750 185 E HN 0.070 nan 8.360 nan 0.000 0.458 186 K N 0.601 120.945 120.400 -0.094 0.000 2.009 186 K HA -0.183 4.137 4.320 -0.001 0.000 0.210 186 K C 2.209 178.738 176.600 -0.118 0.000 1.049 186 K CA 1.270 57.406 56.287 -0.251 0.000 0.929 186 K CB -0.170 32.196 32.500 -0.224 0.000 0.714 186 K HN 0.077 nan 8.250 nan 0.000 0.440 187 A N 1.155 123.949 122.820 -0.044 0.000 1.908 187 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 187 A C 2.116 179.702 177.584 0.002 0.000 1.181 187 A CA 1.419 53.447 52.037 -0.014 0.000 0.627 187 A CB -0.691 18.314 19.000 0.008 0.000 0.818 187 A HN 0.264 nan 8.150 nan 0.000 0.445 188 L N -0.676 120.554 121.223 0.012 0.000 2.012 188 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 188 L C 2.517 179.402 176.870 0.024 0.000 1.073 188 L CA 1.552 56.406 54.840 0.024 0.000 0.748 188 L CB -0.498 41.584 42.059 0.039 0.000 0.891 188 L HN 0.403 nan 8.230 nan 0.000 0.431 189 I N -0.571 120.005 120.570 0.011 0.000 2.163 189 I HA -0.251 3.919 4.170 -0.001 0.000 0.243 189 I C 1.567 177.744 176.117 0.099 0.000 1.085 189 I CA 0.884 62.211 61.300 0.044 0.000 1.347 189 I CB -0.405 37.606 38.000 0.017 0.000 1.044 189 I HN 0.393 nan 8.210 nan 0.000 0.408 193 L N 3.074 124.300 121.223 0.006 0.000 2.559 193 L HA 0.239 4.578 4.340 -0.001 0.000 0.282 193 L C 0.848 177.692 176.870 -0.043 0.000 1.232 193 L CA 1.549 56.367 54.840 -0.037 0.000 0.885 193 L CB 0.307 42.332 42.059 -0.057 0.000 1.131 193 L HN 0.320 nan 8.230 nan 0.000 0.498 194 K N 2.789 123.152 120.400 -0.061 0.000 3.157 194 K HA 0.295 4.614 4.320 -0.001 0.000 0.173 194 K C 0.099 176.660 176.600 -0.065 0.000 1.127 194 K CA 0.150 56.407 56.287 -0.049 0.000 0.849 194 K CB -0.597 31.886 32.500 -0.029 0.000 1.038 194 K HN 0.743 nan 8.250 nan 0.000 0.603 195 D N 1.268 121.611 120.400 -0.095 0.000 2.837 195 D HA -0.147 4.493 4.640 -0.001 0.000 0.230 195 D C -0.235 176.001 176.300 -0.107 0.000 1.152 195 D CA 1.944 55.883 54.000 -0.101 0.000 0.736 195 D CB -0.700 40.062 40.800 -0.063 0.000 1.084 195 D HN 0.915 nan 8.370 nan 0.000 0.429 196 D N -1.803 118.515 120.400 -0.137 0.000 2.720 196 D HA 0.422 5.062 4.640 -0.001 0.000 0.285 196 D C 1.421 177.613 176.300 -0.179 0.000 1.359 196 D CA 0.134 54.069 54.000 -0.110 0.000 0.818 196 D CB -0.121 40.650 40.800 -0.048 0.000 1.108 196 D HN 0.135 nan 8.370 nan 0.000 0.474 197 A N 1.602 124.236 122.820 -0.309 0.000 1.978 197 A HA -0.243 4.076 4.320 -0.001 0.000 0.220 197 A C 1.862 179.327 177.584 -0.198 0.000 1.170 197 A CA 1.793 53.560 52.037 -0.450 0.000 0.636 197 A CB -0.448 18.140 19.000 -0.687 0.000 0.810 197 A HN 0.409 nan 8.150 nan 0.000 0.448 198 D N -0.133 120.194 120.400 -0.123 0.000 2.149 198 D HA -0.199 4.440 4.640 -0.001 0.000 0.198 198 D C 1.590 177.867 176.300 -0.038 0.000 0.990 198 D CA 1.660 55.627 54.000 -0.055 0.000 0.839 198 D CB -0.390 40.391 40.800 -0.031 0.000 0.948 198 D HN 0.256 nan 8.370 nan 0.000 0.460 199 K N 0.450 120.830 120.400 -0.033 0.000 2.062 199 K HA 0.050 4.370 4.320 -0.001 0.000 0.205 199 K C 2.305 178.809 176.600 -0.159 0.000 1.051 199 K CA 0.385 56.679 56.287 0.012 0.000 0.941 199 K CB -0.617 31.942 32.500 0.098 0.000 0.719 199 K HN 0.056 nan 8.250 nan 0.000 0.440 200 V N 1.139 120.973 119.914 -0.135 0.000 2.332 200 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 200 V C 2.127 178.131 176.094 -0.150 0.000 1.055 200 V CA 1.653 63.867 62.300 -0.143 0.000 1.038 200 V CB -0.409 31.401 31.823 -0.022 0.000 0.651 200 V HN 0.236 nan 8.190 nan 0.000 0.450 201 L N -0.468 120.704 121.223 -0.084 0.000 2.072 201 L HA -0.154 4.185 4.340 -0.001 0.000 0.205 201 L C 2.574 179.373 176.870 -0.118 0.000 1.079 201 L CA 1.736 56.540 54.840 -0.060 0.000 0.752 201 L CB -0.597 41.457 42.059 -0.008 0.000 0.906 201 L HN 0.395 nan 8.230 nan 0.000 0.436 202 E N 0.524 120.645 120.200 -0.132 0.000 2.153 202 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 202 E C 2.201 178.626 176.600 -0.291 0.000 0.988 202 E CA 1.095 57.435 56.400 -0.100 0.000 0.811 202 E CB 0.088 29.821 29.700 0.056 0.000 0.746 202 E HN 0.463 nan 8.360 nan 0.000 0.466 203 A N 0.352 122.714 122.820 -0.763 0.000 1.898 203 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 203 A C 2.292 179.512 177.584 -0.607 0.000 1.181 203 A CA 1.695 52.954 52.037 -1.296 0.000 0.620 203 A CB -0.669 17.307 19.000 -1.707 0.000 0.819 203 A HN 0.298 nan 8.150 nan 0.000 0.442 204 S N -0.749 114.733 115.700 -0.364 0.000 2.356 204 S HA -0.226 4.243 4.470 -0.001 0.000 0.223 204 S C 2.171 176.681 174.600 -0.150 0.000 1.032 204 S CA 1.753 59.840 58.200 -0.188 0.000 1.005 204 S CB -0.355 62.797 63.200 -0.081 0.000 0.867 204 S HN 0.672 nan 8.310 nan 0.000 0.449 205 Q N 0.346 120.069 119.800 -0.128 0.000 2.096 205 Q HA -0.156 4.183 4.340 -0.001 0.000 0.204 205 Q C 2.256 178.208 176.000 -0.079 0.000 0.982 205 Q CA 1.833 57.586 55.803 -0.083 0.000 0.850 205 Q CB -0.175 28.534 28.738 -0.048 0.000 0.901 205 Q HN 0.652 nan 8.270 nan 0.000 0.422 206 E N -0.206 119.947 120.200 -0.078 0.000 2.046 206 E HA -0.146 4.203 4.350 -0.001 0.000 0.190 206 E C 1.985 178.530 176.600 -0.092 0.000 0.982 206 E CA 0.927 57.317 56.400 -0.016 0.000 0.800 206 E CB 0.225 30.021 29.700 0.160 0.000 0.756 206 E HN 0.116 nan 8.360 nan 0.000 0.449 207 V N 1.272 121.064 119.914 -0.204 0.000 2.295 207 V HA -0.304 3.816 4.120 -0.001 0.000 0.246 207 V C 2.637 178.638 176.094 -0.155 0.000 1.049 207 V CA 2.283 64.400 62.300 -0.305 0.000 1.024 207 V CB -1.079 30.495 31.823 -0.415 0.000 0.648 207 V HN 0.557 nan 8.190 nan 0.000 0.447 208 T N -2.490 112.001 114.554 -0.104 0.000 2.720 208 T HA -0.297 4.052 4.350 -0.001 0.000 0.268 208 T C 1.880 176.537 174.700 -0.072 0.000 1.037 208 T CA 1.384 63.441 62.100 -0.070 0.000 1.144 208 T CB -0.379 68.417 68.868 -0.121 0.000 0.864 208 T HN 0.315 nan 8.240 nan 0.000 0.444 209 Q N 0.795 120.545 119.800 -0.083 0.000 2.084 209 Q HA -0.050 4.290 4.340 -0.001 0.000 0.202 209 Q C 2.703 178.749 176.000 0.076 0.000 0.978 209 Q CA 1.612 57.402 55.803 -0.022 0.000 0.844 209 Q CB -0.864 27.863 28.738 -0.017 0.000 0.898 209 Q HN 0.592 nan 8.270 nan 0.000 0.426 210 S N 0.060 115.772 115.700 0.021 0.000 2.382 210 S HA -0.061 4.409 4.470 -0.001 0.000 0.228 210 S C 2.015 176.678 174.600 0.104 0.000 1.027 210 S CA 0.683 58.897 58.200 0.024 0.000 0.991 210 S CB -0.076 63.069 63.200 -0.092 0.000 0.823 210 S HN 0.295 nan 8.310 nan 0.000 0.469 211 L N -0.377 120.927 121.223 0.136 0.000 2.093 211 L HA -0.082 4.258 4.340 -0.001 0.000 0.208 211 L C 2.244 179.322 176.870 0.346 0.000 1.085 211 L CA 1.191 56.180 54.840 0.248 0.000 0.755 211 L CB -0.586 41.644 42.059 0.285 0.000 0.904 211 L HN 0.320 nan 8.230 nan 0.000 0.435 212 Y N 0.529 120.905 120.300 0.126 0.000 2.181 212 Y HA -0.155 4.394 4.550 -0.001 0.000 0.288 212 Y C 2.563 178.546 175.900 0.138 0.000 1.146 212 Y CA 1.089 59.290 58.100 0.169 0.000 1.164 212 Y CB -1.263 37.356 38.460 0.264 0.000 0.982 212 Y HN 0.105 nan 8.280 nan 0.000 0.515 213 G N -1.009 107.955 108.800 0.274 0.000 2.442 213 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.219 213 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.219 213 G C 1.686 176.656 174.900 0.117 0.000 1.141 213 G CA 0.932 46.133 45.100 0.169 0.000 0.763 213 G HN 0.421 nan 8.290 nan 0.000 0.554 214 F N 1.123 121.058 119.950 -0.025 0.000 2.163 214 F HA 0.135 4.662 4.527 -0.001 0.000 0.297 214 F C 2.359 178.097 175.800 -0.103 0.000 1.094 214 F CA 0.964 58.913 58.000 -0.085 0.000 1.290 214 F CB -0.185 38.770 39.000 -0.074 0.000 1.017 214 F HN 0.053 nan 8.300 nan 0.000 0.483 215 L N -0.223 120.846 121.223 -0.258 0.000 2.109 215 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 215 L C 2.066 178.798 176.870 -0.231 0.000 1.086 215 L CA 1.026 55.588 54.840 -0.463 0.000 0.760 215 L CB -0.933 40.569 42.059 -0.930 0.000 0.910 215 L HN 0.002 nan 8.230 nan 0.000 0.437 216 D N 0.224 120.587 120.400 -0.061 0.000 2.191 216 D HA -0.220 4.420 4.640 -0.001 0.000 0.195 216 D C 2.333 178.612 176.300 -0.034 0.000 1.003 216 D CA 1.875 55.960 54.000 0.142 0.000 0.867 216 D CB -0.132 40.754 40.800 0.143 0.000 0.926 216 D HN 0.363 nan 8.370 nan 0.000 0.450 217 S N -0.790 114.732 115.700 -0.296 0.000 2.555 217 S HA -0.075 4.395 4.470 -0.001 0.000 0.230 217 S C 1.457 175.746 174.600 -0.519 0.000 0.978 217 S CA 0.181 58.117 58.200 -0.441 0.000 0.934 217 S CB -0.615 62.226 63.200 -0.599 0.000 0.766 217 S HN 0.214 nan 8.310 nan 0.000 0.533 218 F N 0.771 120.690 119.950 -0.052 0.000 2.727 218 F HA 0.478 5.004 4.527 -0.001 0.000 0.302 218 F C 1.208 177.096 175.800 0.145 0.000 1.097 218 F CA -0.182 57.856 58.000 0.064 0.000 1.330 218 F CB 0.109 39.167 39.000 0.097 0.000 1.084 218 F HN 0.166 nan 8.300 nan 0.000 0.578 219 L N -1.150 120.209 121.223 0.226 0.000 2.728 219 L HA 0.197 4.537 4.340 -0.001 0.000 0.238 219 L C 0.309 177.239 176.870 0.101 0.000 1.143 219 L CA -0.291 54.656 54.840 0.179 0.000 0.937 219 L CB -0.325 41.843 42.059 0.181 0.000 1.225 219 L HN -0.094 nan 8.230 nan 0.000 0.507 220 D N 0.000 120.443 120.400 0.072 0.000 6.856 220 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 220 D CA 0.000 54.024 54.000 0.040 0.000 0.868 220 D CB 0.000 40.809 40.800 0.014 0.000 0.688 220 D HN 0.000 nan 8.370 nan 0.000 0.683