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 2hsg_1_A DATA FIRST_RESID 2 DATA SEQUENCE NVTIYDVARE ASVSMATVSR VVNGNPNVKP STRKKVLETI ERLGYRPNAV DATA SEQUENCE ARGLASKXTT TVGVIIPXXS NIFYAELARG IEDIATMYKY NIILSNSDQN DATA SEQUENCE QDKELHLLNN MLGKQVDGII FMSGNVTEEH VEELKKSPVP VVLAASIEST DATA SEQUENCE NQIPSVTIDY EQAAFDAVQS LIDSGHKNIA FVSGTLEEPI NHAKKVKGYK DATA SEQUENCE RALTESGLPV RDSYIVEGDY TYDSGIEAVE KLLEEDEKPT AIFVGTDEMA DATA SEQUENCE LGVIHGAQDR GLNVPNDLEI IGFDNTRLST MVRPQLTSVV QPMYDIGAVA DATA SEQUENCE MRLLTKYMNK ETVDSSIVQL PHRIEFRQST K 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.545 175.510 0.058 0.000 1.280 2 N CA 0.000 53.071 53.050 0.035 0.000 0.885 2 N CB 0.000 38.507 38.487 0.033 0.000 1.341 3 V N 2.043 122.004 119.914 0.078 0.000 2.623 3 V HA 0.529 4.651 4.120 0.003 0.000 0.304 3 V C -0.274 175.960 176.094 0.234 0.000 1.054 3 V CA -0.484 61.903 62.300 0.144 0.000 0.882 3 V CB 1.596 33.516 31.823 0.161 0.000 1.002 3 V HN 0.308 nan 8.190 nan 0.000 0.424 4 T N 1.259 115.960 114.554 0.245 0.000 2.942 4 T HA 0.647 4.998 4.350 0.003 0.000 0.289 4 T C 1.307 176.127 174.700 0.200 0.000 1.044 4 T CA -0.687 61.585 62.100 0.287 0.000 1.023 4 T CB 1.619 70.605 68.868 0.196 0.000 1.123 4 T HN 0.275 nan 8.240 nan 0.000 0.512 5 I N -0.205 120.444 120.570 0.130 0.000 2.141 5 I HA -0.316 3.856 4.170 0.003 0.000 0.243 5 I C 2.263 178.341 176.117 -0.064 0.000 1.035 5 I CA 2.217 63.437 61.300 -0.133 0.000 1.302 5 I CB -0.526 37.457 38.000 -0.028 0.000 1.006 5 I HN 0.752 nan 8.210 nan 0.000 0.413 6 Y N 1.869 122.147 120.300 -0.036 0.000 2.151 6 Y HA -0.353 4.199 4.550 0.003 0.000 0.284 6 Y C 2.334 178.215 175.900 -0.031 0.000 1.166 6 Y CA 2.109 60.193 58.100 -0.028 0.000 1.163 6 Y CB -0.238 38.219 38.460 -0.006 0.000 0.974 6 Y HN 0.286 nan 8.280 nan 0.000 0.511 7 D N -0.768 119.741 120.400 0.183 0.000 2.144 7 D HA -0.176 4.466 4.640 0.003 0.000 0.199 7 D C 2.365 178.656 176.300 -0.014 0.000 0.984 7 D CA 1.595 55.666 54.000 0.120 0.000 0.834 7 D CB -0.512 40.367 40.800 0.132 0.000 0.955 7 D HN 0.325 nan 8.370 nan 0.000 0.465 8 V N 1.591 121.456 119.914 -0.081 0.000 2.307 8 V HA -0.198 3.924 4.120 0.003 0.000 0.245 8 V C 2.593 178.593 176.094 -0.157 0.000 1.045 8 V CA 1.748 63.964 62.300 -0.140 0.000 1.024 8 V CB -0.770 30.884 31.823 -0.281 0.000 0.651 8 V HN 0.176 nan 8.190 nan 0.000 0.449 9 A N 0.055 122.748 122.820 -0.210 0.000 1.902 9 A HA -0.250 4.072 4.320 0.003 0.000 0.217 9 A C 2.422 179.869 177.584 -0.228 0.000 1.181 9 A CA 1.992 53.893 52.037 -0.226 0.000 0.623 9 A CB -0.614 18.217 19.000 -0.283 0.000 0.818 9 A HN 0.458 nan 8.150 nan 0.000 0.443 10 R N -0.553 119.774 120.500 -0.289 0.000 2.096 10 R HA -0.183 4.159 4.340 0.003 0.000 0.240 10 R C 1.925 178.162 176.300 -0.104 0.000 1.139 10 R CA 1.832 57.813 56.100 -0.198 0.000 0.952 10 R CB -0.271 29.935 30.300 -0.156 0.000 0.854 10 R HN 0.464 nan 8.270 nan 0.000 0.436 11 E N -0.129 120.021 120.200 -0.083 0.000 2.107 11 E HA -0.081 4.271 4.350 0.003 0.000 0.191 11 E C 1.300 177.870 176.600 -0.051 0.000 0.982 11 E CA 1.211 57.582 56.400 -0.048 0.000 0.809 11 E CB 0.084 29.765 29.700 -0.032 0.000 0.756 11 E HN 0.453 nan 8.360 nan 0.000 0.459 12 A N 0.291 123.069 122.820 -0.069 0.000 2.345 12 A HA 0.131 4.453 4.320 0.003 0.000 0.225 12 A C 0.463 178.009 177.584 -0.064 0.000 1.243 12 A CA 0.270 52.270 52.037 -0.061 0.000 0.875 12 A CB 0.004 18.963 19.000 -0.068 0.000 0.929 12 A HN 0.029 nan 8.150 nan 0.000 0.502 13 S N -0.841 114.815 115.700 -0.073 0.000 3.405 13 S HA -0.094 4.377 4.470 0.003 0.000 0.373 13 S C 0.025 174.581 174.600 -0.073 0.000 0.939 13 S CA 0.718 58.875 58.200 -0.071 0.000 1.295 13 S CB -2.704 60.467 63.200 -0.049 0.000 0.919 13 S HN 1.849 nan 8.310 nan 0.000 0.535 14 V N -2.332 117.525 119.914 -0.095 0.000 3.206 14 V HA 0.967 5.089 4.120 0.003 0.000 0.305 14 V C 0.366 176.389 176.094 -0.117 0.000 1.257 14 V CA -0.652 61.595 62.300 -0.089 0.000 1.057 14 V CB 1.823 33.598 31.823 -0.079 0.000 1.075 14 V HN 0.817 nan 8.190 nan 0.000 0.443 15 S N 1.352 116.994 115.700 -0.098 0.000 2.585 15 S HA 0.285 4.757 4.470 0.003 0.000 0.273 15 S C 1.086 175.617 174.600 -0.115 0.000 1.339 15 S CA 0.112 58.249 58.200 -0.106 0.000 1.028 15 S CB 0.589 63.749 63.200 -0.066 0.000 0.906 15 S HN 0.832 nan 8.310 nan 0.000 0.528 16 M N 1.942 121.469 119.600 -0.121 0.000 2.143 16 M HA -0.212 4.270 4.480 0.003 0.000 0.258 16 M C 2.462 178.726 176.300 -0.061 0.000 1.071 16 M CA 2.161 57.407 55.300 -0.091 0.000 1.088 16 M CB -0.940 31.639 32.600 -0.035 0.000 1.360 16 M HN 0.971 nan 8.290 nan 0.000 0.404 17 A N -1.045 121.748 122.820 -0.044 0.000 2.015 17 A HA -0.107 4.215 4.320 0.003 0.000 0.219 17 A C 2.099 179.660 177.584 -0.037 0.000 1.163 17 A CA 1.892 53.911 52.037 -0.030 0.000 0.646 17 A CB -0.721 18.267 19.000 -0.019 0.000 0.806 17 A HN 0.450 nan 8.150 nan 0.000 0.448 18 T N -0.725 113.798 114.554 -0.052 0.000 2.894 18 T HA -0.033 4.319 4.350 0.003 0.000 0.258 18 T C 1.884 176.546 174.700 -0.063 0.000 1.043 18 T CA 1.244 63.313 62.100 -0.051 0.000 1.141 18 T CB -0.222 68.613 68.868 -0.054 0.000 0.873 18 T HN 0.148 nan 8.240 nan 0.000 0.449 19 V N 1.765 121.624 119.914 -0.091 0.000 2.380 19 V HA -0.187 3.935 4.120 0.003 0.000 0.251 19 V C 2.634 178.673 176.094 -0.092 0.000 1.063 19 V CA 1.835 64.062 62.300 -0.120 0.000 1.055 19 V CB -0.807 30.898 31.823 -0.197 0.000 0.657 19 V HN 0.419 nan 8.190 nan 0.000 0.455 20 S N -0.812 114.851 115.700 -0.063 0.000 2.383 20 S HA -0.137 4.335 4.470 0.003 0.000 0.227 20 S C 2.114 176.706 174.600 -0.014 0.000 1.026 20 S CA 1.176 59.361 58.200 -0.025 0.000 0.981 20 S CB -0.288 62.907 63.200 -0.008 0.000 0.818 20 S HN 0.516 nan 8.310 nan 0.000 0.472 21 R N 0.360 120.847 120.500 -0.021 0.000 2.127 21 R HA -0.043 4.299 4.340 0.003 0.000 0.238 21 R C 2.039 178.332 176.300 -0.012 0.000 1.134 21 R CA 1.137 57.229 56.100 -0.014 0.000 0.975 21 R CB -0.323 29.966 30.300 -0.018 0.000 0.865 21 R HN 0.245 nan 8.270 nan 0.000 0.447 22 V N -0.306 119.596 119.914 -0.021 0.000 2.446 22 V HA -0.138 3.984 4.120 0.003 0.000 0.244 22 V C 2.173 178.266 176.094 -0.000 0.000 1.039 22 V CA 1.057 63.348 62.300 -0.015 0.000 1.045 22 V CB 0.085 31.891 31.823 -0.028 0.000 0.681 22 V HN 0.095 nan 8.190 nan 0.000 0.459 23 V N 1.070 120.985 119.914 0.002 0.000 2.324 23 V HA -0.261 3.861 4.120 0.003 0.000 0.250 23 V C 1.905 178.021 176.094 0.037 0.000 1.060 23 V CA 2.108 64.431 62.300 0.039 0.000 1.042 23 V CB -0.740 31.124 31.823 0.068 0.000 0.650 23 V HN 0.620 nan 8.190 nan 0.000 0.450 24 N N 0.155 118.869 118.700 0.023 0.000 2.449 24 N HA 0.082 4.824 4.740 0.003 0.000 0.191 24 N C 1.476 176.994 175.510 0.014 0.000 1.161 24 N CA 0.938 54.000 53.050 0.020 0.000 0.863 24 N CB 0.460 38.956 38.487 0.016 0.000 0.980 24 N HN 0.609 nan 8.380 nan 0.000 0.458 25 G N 1.520 110.328 108.800 0.013 0.000 2.225 25 G HA2 -0.326 3.636 3.960 0.003 0.000 0.267 25 G HA3 -0.326 3.636 3.960 0.003 0.000 0.267 25 G C 0.147 175.050 174.900 0.004 0.000 1.024 25 G CA -0.055 45.051 45.100 0.009 0.000 0.784 25 G HN 0.420 nan 8.290 nan 0.000 0.507 26 N N 0.748 119.450 118.700 0.002 0.000 2.359 26 N HA 0.061 4.803 4.740 0.003 0.000 0.261 26 N C -0.289 175.220 175.510 -0.002 0.000 1.267 26 N CA -0.273 52.776 53.050 -0.000 0.000 0.864 26 N CB 1.059 39.544 38.487 -0.003 0.000 1.063 26 N HN 0.217 nan 8.380 nan 0.000 0.474 27 P HA 0.057 nan 4.420 nan 0.000 0.245 27 P C -0.199 177.099 177.300 -0.003 0.000 1.206 27 P CA 0.542 63.641 63.100 -0.001 0.000 0.781 27 P CB 0.503 32.203 31.700 -0.000 0.000 0.994 28 N N -0.181 118.516 118.700 -0.004 0.000 2.275 28 N HA 0.104 4.846 4.740 0.003 0.000 0.236 28 N C -0.332 175.174 175.510 -0.007 0.000 1.154 28 N CA -0.103 52.944 53.050 -0.005 0.000 0.866 28 N CB 1.010 39.494 38.487 -0.005 0.000 1.093 28 N HN -0.014 nan 8.380 nan 0.000 0.515 29 V N 1.586 121.495 119.914 -0.008 0.000 2.432 29 V HA 0.074 4.196 4.120 0.003 0.000 0.271 29 V C 0.951 177.038 176.094 -0.011 0.000 1.046 29 V CA -0.876 61.417 62.300 -0.011 0.000 0.945 29 V CB 0.975 32.790 31.823 -0.013 0.000 0.992 29 V HN 0.114 nan 8.190 nan 0.000 0.471 30 K N 7.126 127.519 120.400 -0.012 0.000 2.513 30 K HA -0.093 4.229 4.320 0.003 0.000 0.275 30 K C -1.619 174.975 176.600 -0.011 0.000 1.025 30 K CA -0.493 55.787 56.287 -0.011 0.000 1.125 30 K CB 0.684 33.176 32.500 -0.012 0.000 0.843 30 K HN 0.379 nan 8.250 nan 0.000 0.486 31 P HA -0.129 nan 4.420 nan 0.000 0.223 31 P C 0.945 178.240 177.300 -0.009 0.000 1.151 31 P CA 0.949 64.044 63.100 -0.008 0.000 0.787 31 P CB 0.217 31.914 31.700 -0.006 0.000 0.788 32 S N -1.704 113.990 115.700 -0.010 0.000 2.368 32 S HA -0.152 4.320 4.470 0.003 0.000 0.224 32 S C 1.903 176.494 174.600 -0.014 0.000 1.029 32 S CA 1.867 60.060 58.200 -0.011 0.000 0.988 32 S CB -1.968 61.226 63.200 -0.011 0.000 0.838 32 S HN 0.075 nan 8.310 nan 0.000 0.462 33 T N 2.467 117.011 114.554 -0.017 0.000 2.622 33 T HA -0.123 4.229 4.350 0.003 0.000 0.266 33 T C 1.887 176.574 174.700 -0.023 0.000 1.047 33 T CA 1.694 63.781 62.100 -0.022 0.000 1.159 33 T CB -0.457 68.397 68.868 -0.023 0.000 0.863 33 T HN 0.540 nan 8.240 nan 0.000 0.422 34 R N 1.195 121.684 120.500 -0.018 0.000 2.113 34 R HA -0.211 4.131 4.340 0.003 0.000 0.244 34 R C 2.431 178.723 176.300 -0.014 0.000 1.142 34 R CA 2.140 58.230 56.100 -0.016 0.000 0.953 34 R CB -0.230 30.064 30.300 -0.010 0.000 0.860 34 R HN 0.342 nan 8.270 nan 0.000 0.438 35 K N 0.674 121.067 120.400 -0.011 0.000 2.002 35 K HA -0.205 4.117 4.320 0.003 0.000 0.209 35 K C 2.027 178.621 176.600 -0.011 0.000 1.048 35 K CA 2.253 58.535 56.287 -0.008 0.000 0.930 35 K CB -0.078 32.418 32.500 -0.007 0.000 0.714 35 K HN 0.335 nan 8.250 nan 0.000 0.438 36 K N -0.031 120.359 120.400 -0.016 0.000 2.057 36 K HA -0.078 4.243 4.320 0.003 0.000 0.207 36 K C 1.958 178.543 176.600 -0.025 0.000 1.049 36 K CA 1.472 57.748 56.287 -0.019 0.000 0.931 36 K CB -0.361 32.126 32.500 -0.022 0.000 0.714 36 K HN -0.034 nan 8.250 nan 0.000 0.440 37 V N 2.271 122.166 119.914 -0.032 0.000 2.427 37 V HA -0.177 3.945 4.120 0.003 0.000 0.248 37 V C 2.337 178.412 176.094 -0.032 0.000 1.051 37 V CA 1.390 63.663 62.300 -0.045 0.000 1.048 37 V CB -0.496 31.294 31.823 -0.056 0.000 0.666 37 V HN 0.266 nan 8.190 nan 0.000 0.456 38 L N -0.355 120.859 121.223 -0.015 0.000 2.191 38 L HA -0.178 4.164 4.340 0.003 0.000 0.212 38 L C 2.460 179.335 176.870 0.008 0.000 1.103 38 L CA 1.547 56.389 54.840 0.002 0.000 0.769 38 L CB -0.459 41.603 42.059 0.006 0.000 0.908 38 L HN 0.417 nan 8.230 nan 0.000 0.438 39 E N -1.044 119.157 120.200 0.001 0.000 2.250 39 E HA -0.087 4.264 4.350 0.003 0.000 0.192 39 E C 2.051 178.656 176.600 0.008 0.000 0.986 39 E CA 1.103 57.507 56.400 0.006 0.000 0.849 39 E CB 0.113 29.814 29.700 0.001 0.000 0.797 39 E HN 0.401 nan 8.360 nan 0.000 0.482 40 T N 1.722 116.275 114.554 -0.002 0.000 2.737 40 T HA -0.092 4.260 4.350 0.003 0.000 0.265 40 T C 1.999 176.709 174.700 0.016 0.000 1.038 40 T CA 0.740 62.838 62.100 -0.004 0.000 1.144 40 T CB -0.136 68.714 68.868 -0.030 0.000 0.866 40 T HN 0.095 nan 8.240 nan 0.000 0.434 41 I N 1.152 121.732 120.570 0.017 0.000 2.118 41 I HA -0.249 3.923 4.170 0.003 0.000 0.241 41 I C 2.800 178.977 176.117 0.100 0.000 1.070 41 I CA 1.799 63.147 61.300 0.080 0.000 1.327 41 I CB -0.500 37.553 38.000 0.088 0.000 1.034 41 I HN 0.389 nan 8.210 nan 0.000 0.405 42 E N 1.234 121.471 120.200 0.062 0.000 2.051 42 E HA -0.285 4.067 4.350 0.003 0.000 0.192 42 E C 2.416 179.043 176.600 0.046 0.000 0.991 42 E CA 1.364 57.795 56.400 0.051 0.000 0.799 42 E CB -0.051 29.669 29.700 0.033 0.000 0.748 42 E HN 0.277 nan 8.360 nan 0.000 0.449 43 R N 0.108 120.631 120.500 0.038 0.000 2.070 43 R HA -0.104 4.238 4.340 0.003 0.000 0.233 43 R C 2.564 178.888 176.300 0.040 0.000 1.137 43 R CA 1.559 57.678 56.100 0.031 0.000 0.945 43 R CB -0.233 30.080 30.300 0.022 0.000 0.845 43 R HN 0.257 nan 8.270 nan 0.000 0.430 44 L N -0.902 120.353 121.223 0.053 0.000 2.275 44 L HA 0.065 4.407 4.340 0.003 0.000 0.215 44 L C 1.207 178.122 176.870 0.076 0.000 1.119 44 L CA 0.853 55.731 54.840 0.065 0.000 0.790 44 L CB -0.098 42.009 42.059 0.080 0.000 0.919 44 L HN 0.668 nan 8.230 nan 0.000 0.443 45 G N -0.853 107.997 108.800 0.083 0.000 2.164 45 G HA2 -0.331 3.631 3.960 0.003 0.000 0.212 45 G HA3 -0.331 3.631 3.960 0.003 0.000 0.212 45 G C -0.098 174.846 174.900 0.073 0.000 1.031 45 G CA -0.328 44.809 45.100 0.062 0.000 0.730 45 G HN 0.301 nan 8.290 nan 0.000 0.501 46 Y N 1.857 122.164 120.300 0.011 0.000 2.377 46 Y HA 0.619 5.171 4.550 0.003 0.000 0.330 46 Y C 0.783 176.689 175.900 0.011 0.000 1.108 46 Y CA -0.491 57.617 58.100 0.013 0.000 1.308 46 Y CB 0.566 39.033 38.460 0.013 0.000 1.216 46 Y HN 0.321 nan 8.280 nan 0.000 0.518 47 R N 7.603 127.638 120.500 -0.774 0.000 2.532 47 R HA 0.270 4.612 4.340 0.003 0.000 0.295 47 R C -2.004 173.729 176.300 -0.944 0.000 0.968 47 R CA -1.891 53.865 56.100 -0.572 0.000 0.916 47 R CB 1.209 31.326 30.300 -0.306 0.000 1.124 47 R HN 0.510 nan 8.270 nan 0.000 0.463 48 P HA -0.099 nan 4.420 nan 0.000 0.230 48 P C -0.331 176.929 177.300 -0.068 0.000 1.168 48 P CA 0.642 63.704 63.100 -0.064 0.000 0.793 48 P CB 0.252 32.020 31.700 0.114 0.000 0.851 49 N N 0.564 119.206 118.700 -0.098 0.000 2.442 49 N HA 0.144 4.886 4.740 0.003 0.000 0.265 49 N C 1.166 176.626 175.510 -0.084 0.000 1.138 49 N CA 0.174 53.186 53.050 -0.064 0.000 0.956 49 N CB 1.356 39.814 38.487 -0.049 0.000 1.067 49 N HN -0.117 nan 8.380 nan 0.000 0.474 50 A N 3.953 126.746 122.820 -0.045 0.000 1.898 50 A HA -0.103 4.219 4.320 0.003 0.000 0.216 50 A C 2.083 179.646 177.584 -0.035 0.000 1.181 50 A CA 1.197 53.212 52.037 -0.036 0.000 0.620 50 A CB -0.660 18.335 19.000 -0.008 0.000 0.819 50 A HN 0.553 nan 8.150 nan 0.000 0.442 51 V N -0.199 119.699 119.914 -0.027 0.000 2.407 51 V HA -0.140 3.982 4.120 0.003 0.000 0.248 51 V C 2.709 178.785 176.094 -0.029 0.000 1.055 51 V CA 2.258 64.545 62.300 -0.022 0.000 1.049 51 V CB -0.624 31.190 31.823 -0.015 0.000 0.662 51 V HN 0.580 nan 8.190 nan 0.000 0.455 52 A N 0.050 122.845 122.820 -0.041 0.000 1.929 52 A HA -0.190 4.132 4.320 0.003 0.000 0.216 52 A C 2.377 179.923 177.584 -0.063 0.000 1.176 52 A CA 1.763 53.771 52.037 -0.048 0.000 0.628 52 A CB -0.631 18.336 19.000 -0.055 0.000 0.816 52 A HN 0.595 nan 8.150 nan 0.000 0.444 53 R N -0.483 119.965 120.500 -0.087 0.000 2.092 53 R HA -0.078 4.264 4.340 0.003 0.000 0.231 53 R C 2.155 178.422 176.300 -0.055 0.000 1.119 53 R CA 1.519 57.557 56.100 -0.105 0.000 0.970 53 R CB -0.596 29.610 30.300 -0.155 0.000 0.864 53 R HN 0.432 nan 8.270 nan 0.000 0.440 54 G N 0.647 109.424 108.800 -0.038 0.000 2.421 54 G HA2 -0.168 3.794 3.960 0.003 0.000 0.217 54 G HA3 -0.168 3.794 3.960 0.003 0.000 0.217 54 G C 1.412 176.303 174.900 -0.016 0.000 1.143 54 G CA 0.311 45.399 45.100 -0.020 0.000 0.784 54 G HN 0.227 nan 8.290 nan 0.000 0.541 55 L N 0.543 121.754 121.223 -0.020 0.000 2.141 55 L HA 0.039 4.381 4.340 0.003 0.000 0.209 55 L C 3.048 179.912 176.870 -0.011 0.000 1.094 55 L CA 0.804 55.636 54.840 -0.014 0.000 0.763 55 L CB -0.163 41.887 42.059 -0.015 0.000 0.908 55 L HN 0.301 nan 8.230 nan 0.000 0.437 56 A N -1.099 121.710 122.820 -0.017 0.000 2.238 56 A HA 0.035 4.357 4.320 0.003 0.000 0.208 56 A C 1.794 179.377 177.584 -0.003 0.000 1.177 56 A CA 1.073 53.102 52.037 -0.012 0.000 0.804 56 A CB -0.194 18.793 19.000 -0.022 0.000 0.823 56 A HN 0.517 nan 8.150 nan 0.000 0.482 57 S N -2.513 113.187 115.700 -0.001 0.000 4.163 57 S HA 0.700 5.172 4.470 0.003 0.000 0.164 57 S C 0.519 175.125 174.600 0.011 0.000 0.896 57 S CA 1.326 59.530 58.200 0.006 0.000 1.125 57 S CB 0.073 63.274 63.200 0.002 0.000 1.698 57 S HN 1.676 nan 8.310 nan 0.000 0.817 61 T N 1.257 115.762 114.554 -0.082 0.000 1.183 61 T HA 0.010 4.362 4.350 0.003 0.000 0.708 61 T C -0.473 174.074 174.700 -0.255 0.000 0.972 61 T CA 0.275 62.209 62.100 -0.277 0.000 3.745 61 T CB -1.312 67.193 68.868 -0.606 0.000 2.139 61 T HN 0.604 nan 8.240 nan 0.000 0.410 62 T N 2.668 117.119 114.554 -0.173 0.000 2.906 62 T HA 0.773 5.125 4.350 0.003 0.000 0.295 62 T C -0.355 174.308 174.700 -0.061 0.000 1.075 62 T CA -0.834 61.224 62.100 -0.069 0.000 1.005 62 T CB 2.148 70.999 68.868 -0.028 0.000 1.136 62 T HN 0.632 nan 8.240 nan 0.000 0.498 63 V N 1.308 121.219 119.914 -0.005 0.000 2.612 63 V HA 0.652 4.774 4.120 0.003 0.000 0.301 63 V C 0.525 176.634 176.094 0.024 0.000 1.059 63 V CA -1.064 61.243 62.300 0.011 0.000 0.886 63 V CB 1.749 33.599 31.823 0.045 0.000 1.007 63 V HN 1.076 nan 8.190 nan 0.000 0.426 64 G N 2.704 111.517 108.800 0.022 0.000 2.432 64 G HA2 0.518 4.480 3.960 0.003 0.000 0.257 64 G HA3 0.518 4.480 3.960 0.003 0.000 0.257 64 G C -0.788 174.146 174.900 0.057 0.000 1.238 64 G CA -0.244 44.876 45.100 0.033 0.000 0.838 64 G HN 0.606 nan 8.290 nan 0.000 0.547 65 V N 4.375 124.326 119.914 0.061 0.000 2.447 65 V HA 0.227 4.349 4.120 0.003 0.000 0.292 65 V C -0.639 175.505 176.094 0.083 0.000 1.021 65 V CA -0.805 61.535 62.300 0.068 0.000 0.850 65 V CB 1.376 33.226 31.823 0.044 0.000 1.005 65 V HN 0.566 nan 8.190 nan 0.000 0.426 66 I N 6.452 127.092 120.570 0.117 0.000 2.304 66 I HA 0.554 4.726 4.170 0.003 0.000 0.291 66 I C -0.196 175.880 176.117 -0.069 0.000 1.018 66 I CA -0.318 61.054 61.300 0.120 0.000 1.260 66 I CB 1.136 39.329 38.000 0.321 0.000 1.390 66 I HN 0.539 nan 8.210 nan 0.000 0.475 67 I N 8.205 128.717 120.570 -0.096 0.000 2.692 67 I HA 0.504 4.676 4.170 0.003 0.000 0.293 67 I C -2.599 173.333 176.117 -0.309 0.000 1.200 67 I CA -1.838 59.341 61.300 -0.203 0.000 1.036 67 I CB 3.062 40.998 38.000 -0.106 0.000 1.258 67 I HN 0.225 nan 8.210 nan 0.000 0.421 72 N N 3.106 121.821 118.700 0.026 0.000 2.097 72 N HA 0.292 5.033 4.740 0.003 0.000 0.184 72 N C 1.276 176.792 175.510 0.011 0.000 1.082 72 N CA 1.872 54.923 53.050 0.003 0.000 0.909 72 N CB -0.052 38.402 38.487 -0.055 0.000 1.051 72 N HN 0.679 nan 8.380 nan 0.000 0.449 73 I N -2.030 118.508 120.570 -0.053 0.000 3.814 73 I HA 0.107 4.278 4.170 0.003 0.000 0.264 73 I C 1.073 177.216 176.117 0.044 0.000 1.145 73 I CA -0.015 61.279 61.300 -0.009 0.000 1.375 73 I CB -0.261 37.731 38.000 -0.014 0.000 1.638 73 I HN 0.260 nan 8.210 nan 0.000 0.432 74 F N 0.907 120.807 119.950 -0.085 0.000 2.451 74 F HA -0.021 4.508 4.527 0.002 0.000 0.299 74 F C 1.741 177.426 175.800 -0.191 0.000 1.101 74 F CA 0.666 58.570 58.000 -0.159 0.000 1.436 74 F CB -1.727 37.140 39.000 -0.222 0.000 1.074 74 F HN 0.111 nan 8.300 nan 0.000 0.553 75 Y N 1.220 121.623 120.300 0.172 0.000 2.263 75 Y HA 0.113 4.665 4.550 0.003 0.000 0.292 75 Y C 2.728 178.667 175.900 0.064 0.000 1.130 75 Y CA 0.745 58.907 58.100 0.104 0.000 1.179 75 Y CB -1.228 37.203 38.460 -0.048 0.000 0.998 75 Y HN 0.209 nan 8.280 nan 0.000 0.532 76 A N 0.170 123.103 122.820 0.189 0.000 1.877 76 A HA -0.157 4.165 4.320 0.003 0.000 0.216 76 A C 2.141 179.801 177.584 0.128 0.000 1.186 76 A CA 1.704 53.817 52.037 0.126 0.000 0.620 76 A CB -0.478 18.575 19.000 0.088 0.000 0.822 76 A HN 0.264 nan 8.150 nan 0.000 0.443 77 E N -0.308 119.978 120.200 0.143 0.000 2.160 77 E HA -0.172 4.180 4.350 0.003 0.000 0.195 77 E C 1.954 178.641 176.600 0.145 0.000 0.991 77 E CA 0.950 57.456 56.400 0.176 0.000 0.810 77 E CB -0.462 29.343 29.700 0.174 0.000 0.742 77 E HN 0.661 nan 8.360 nan 0.000 0.466 78 L N 0.116 121.407 121.223 0.113 0.000 2.093 78 L HA -0.133 4.209 4.340 0.003 0.000 0.208 78 L C 2.206 179.083 176.870 0.010 0.000 1.085 78 L CA 1.362 56.233 54.840 0.051 0.000 0.755 78 L CB -0.194 41.927 42.059 0.104 0.000 0.904 78 L HN 0.058 nan 8.230 nan 0.000 0.435 79 A N -0.213 122.641 122.820 0.057 0.000 1.855 79 A HA -0.190 4.131 4.320 0.003 0.000 0.215 79 A C 2.215 179.801 177.584 0.003 0.000 1.191 79 A CA 1.282 53.339 52.037 0.033 0.000 0.613 79 A CB -0.484 18.550 19.000 0.057 0.000 0.829 79 A HN 0.338 nan 8.150 nan 0.000 0.442 80 R N -0.266 120.265 120.500 0.052 0.000 2.105 80 R HA -0.119 4.223 4.340 0.003 0.000 0.239 80 R C 2.271 178.540 176.300 -0.052 0.000 1.135 80 R CA 1.308 57.466 56.100 0.096 0.000 0.967 80 R CB -1.692 28.761 30.300 0.255 0.000 0.861 80 R HN 0.552 nan 8.270 nan 0.000 0.442 81 G N 0.619 109.209 108.800 -0.350 0.000 2.404 81 G HA2 -0.180 3.782 3.960 0.003 0.000 0.215 81 G HA3 -0.180 3.782 3.960 0.003 0.000 0.215 81 G C 1.648 176.257 174.900 -0.485 0.000 1.174 81 G CA 0.453 44.949 45.100 -1.006 0.000 0.780 81 G HN 0.252 nan 8.290 nan 0.000 0.537 82 I N 0.494 120.913 120.570 -0.253 0.000 2.179 82 I HA -0.131 4.041 4.170 0.003 0.000 0.242 82 I C 2.760 178.812 176.117 -0.108 0.000 1.088 82 I CA 1.271 62.483 61.300 -0.146 0.000 1.357 82 I CB -0.249 37.711 38.000 -0.066 0.000 1.051 82 I HN 0.205 nan 8.210 nan 0.000 0.409 83 E N 0.677 120.836 120.200 -0.069 0.000 2.110 83 E HA -0.240 4.112 4.350 0.003 0.000 0.193 83 E C 1.658 178.236 176.600 -0.038 0.000 0.988 83 E CA 1.378 57.763 56.400 -0.024 0.000 0.804 83 E CB -0.046 29.660 29.700 0.010 0.000 0.745 83 E HN 0.410 nan 8.360 nan 0.000 0.458 84 D N 0.017 120.383 120.400 -0.057 0.000 2.178 84 D HA -0.099 4.543 4.640 0.003 0.000 0.202 84 D C 1.719 177.954 176.300 -0.107 0.000 0.974 84 D CA 0.697 54.682 54.000 -0.025 0.000 0.841 84 D CB 0.075 40.923 40.800 0.081 0.000 0.953 84 D HN 0.139 nan 8.370 nan 0.000 0.478 85 I N 0.699 121.143 120.570 -0.210 0.000 2.406 85 I HA -0.056 4.115 4.170 0.003 0.000 0.249 85 I C 2.397 178.299 176.117 -0.358 0.000 1.122 85 I CA 0.460 61.519 61.300 -0.402 0.000 1.431 85 I CB -1.219 36.469 38.000 -0.521 0.000 1.087 85 I HN -0.122 nan 8.210 nan 0.000 0.424 86 A N 0.955 123.683 122.820 -0.152 0.000 1.948 86 A HA -0.228 4.094 4.320 0.003 0.000 0.220 86 A C 2.447 180.018 177.584 -0.021 0.000 1.177 86 A CA 2.597 54.627 52.037 -0.011 0.000 0.636 86 A CB -1.089 17.953 19.000 0.069 0.000 0.815 86 A HN 0.407 nan 8.150 nan 0.000 0.449 87 T N 0.494 115.028 114.554 -0.034 0.000 2.777 87 T HA -0.127 4.225 4.350 0.003 0.000 0.266 87 T C 1.953 176.653 174.700 -0.000 0.000 1.040 87 T CA 1.910 64.010 62.100 -0.001 0.000 1.141 87 T CB -0.355 68.516 68.868 0.005 0.000 0.868 87 T HN 0.752 nan 8.240 nan 0.000 0.444 88 M N -0.935 118.656 119.600 -0.015 0.000 2.388 88 M HA 0.191 4.673 4.480 0.003 0.000 0.265 88 M C 1.614 177.980 176.300 0.110 0.000 1.088 88 M CA 1.350 56.673 55.300 0.037 0.000 1.134 88 M CB -0.639 31.986 32.600 0.042 0.000 1.384 88 M HN 0.151 nan 8.290 nan 0.000 0.447 89 Y N 1.916 122.065 120.300 -0.253 0.000 2.616 89 Y HA 0.081 4.633 4.550 0.003 0.000 0.296 89 Y C 0.389 175.976 175.900 -0.522 0.000 1.154 89 Y CA -0.222 57.565 58.100 -0.522 0.000 1.325 89 Y CB 0.095 38.017 38.460 -0.897 0.000 1.007 89 Y HN 0.283 nan 8.280 nan 0.000 0.542 90 K N 0.105 120.465 120.400 -0.066 0.000 3.071 90 K HA -0.258 4.064 4.320 0.003 0.000 0.265 90 K C -0.919 175.810 176.600 0.215 0.000 1.060 90 K CA 0.658 56.971 56.287 0.043 0.000 0.767 90 K CB -1.946 30.582 32.500 0.047 0.000 1.241 90 K HN 0.507 nan 8.250 nan 0.000 0.486 91 Y N -0.431 119.929 120.300 0.100 0.000 2.596 91 Y HA 0.389 4.941 4.550 0.003 0.000 0.326 91 Y C 1.153 177.084 175.900 0.052 0.000 1.167 91 Y CA -1.535 56.613 58.100 0.079 0.000 1.246 91 Y CB 1.316 39.838 38.460 0.104 0.000 1.347 91 Y HN -0.039 nan 8.280 nan 0.000 0.515 92 N N 0.655 119.484 118.700 0.216 0.000 2.272 92 N HA 0.348 5.090 4.740 0.003 0.000 0.305 92 N C -1.609 173.952 175.510 0.086 0.000 1.103 92 N CA -0.458 52.662 53.050 0.117 0.000 0.791 92 N CB 2.135 40.667 38.487 0.076 0.000 1.356 92 N HN 0.332 nan 8.380 nan 0.000 0.486 93 I N 2.721 123.330 120.570 0.065 0.000 2.339 93 I HA 0.392 4.564 4.170 0.003 0.000 0.290 93 I C 0.172 176.308 176.117 0.032 0.000 0.994 93 I CA -0.705 60.624 61.300 0.048 0.000 1.191 93 I CB 0.652 38.678 38.000 0.042 0.000 1.343 93 I HN 0.358 nan 8.210 nan 0.000 0.458 94 I N 7.499 128.083 120.570 0.024 0.000 2.306 94 I HA 0.311 4.483 4.170 0.003 0.000 0.288 94 I C -0.023 176.104 176.117 0.017 0.000 1.036 94 I CA -0.200 61.107 61.300 0.012 0.000 1.221 94 I CB 0.965 38.965 38.000 -0.001 0.000 1.385 94 I HN 0.333 nan 8.210 nan 0.000 0.472 95 L N 6.416 127.649 121.223 0.016 0.000 2.344 95 L HA 0.730 5.072 4.340 0.003 0.000 0.272 95 L C -0.386 176.497 176.870 0.022 0.000 1.035 95 L CA -0.076 54.778 54.840 0.024 0.000 0.807 95 L CB 1.540 43.613 42.059 0.022 0.000 1.237 95 L HN 0.755 nan 8.230 nan 0.000 0.442 96 S N 1.539 117.269 115.700 0.050 0.000 2.582 96 S HA 0.375 4.847 4.470 0.003 0.000 0.287 96 S C -1.395 173.289 174.600 0.139 0.000 1.146 96 S CA -1.101 57.154 58.200 0.093 0.000 0.941 96 S CB 0.794 64.020 63.200 0.044 0.000 1.115 96 S HN 0.577 nan 8.310 nan 0.000 0.458 97 N N 2.125 120.880 118.700 0.091 0.000 2.470 97 N HA 0.568 5.310 4.740 0.003 0.000 0.268 97 N C -0.141 175.345 175.510 -0.039 0.000 1.136 97 N CA 0.388 53.433 53.050 -0.008 0.000 0.961 97 N CB 1.469 39.925 38.487 -0.050 0.000 1.067 97 N HN 1.021 nan 8.380 nan 0.000 0.468 98 S N 0.977 116.565 115.700 -0.186 0.000 2.547 98 S HA 0.468 4.940 4.470 0.003 0.000 0.281 98 S C 0.124 174.585 174.600 -0.233 0.000 1.118 98 S CA -0.742 57.260 58.200 -0.330 0.000 0.947 98 S CB 1.856 64.728 63.200 -0.546 0.000 1.053 98 S HN 0.403 nan 8.310 nan 0.000 0.482 99 D N 0.018 120.305 120.400 -0.188 0.000 3.208 99 D HA 0.058 4.700 4.640 0.003 0.000 0.281 99 D C -0.274 175.965 176.300 -0.102 0.000 1.328 99 D CA 0.374 54.286 54.000 -0.147 0.000 1.102 99 D CB 0.019 40.744 40.800 -0.125 0.000 1.267 99 D HN 0.483 nan 8.370 nan 0.000 0.405 100 Q N 2.134 121.882 119.800 -0.086 0.000 2.330 100 Q HA 0.025 4.367 4.340 0.003 0.000 0.279 100 Q C 0.877 176.851 176.000 -0.042 0.000 1.024 100 Q CA 0.080 55.851 55.803 -0.053 0.000 0.900 100 Q CB 0.593 29.305 28.738 -0.043 0.000 1.221 100 Q HN 0.214 nan 8.270 nan 0.000 0.396 101 N N 2.093 120.785 118.700 -0.014 0.000 2.334 101 N HA -0.204 4.538 4.740 0.003 0.000 0.187 101 N C 0.739 176.249 175.510 0.000 0.000 1.016 101 N CA 1.062 54.119 53.050 0.010 0.000 0.879 101 N CB 0.539 39.038 38.487 0.020 0.000 0.965 101 N HN 0.417 nan 8.380 nan 0.000 0.438 102 Q N 0.550 120.343 119.800 -0.012 0.000 2.049 102 Q HA -0.091 4.251 4.340 0.003 0.000 0.198 102 Q C 1.476 177.465 176.000 -0.020 0.000 0.971 102 Q CA 0.906 56.703 55.803 -0.010 0.000 0.833 102 Q CB -0.742 27.991 28.738 -0.008 0.000 0.896 102 Q HN 0.371 nan 8.270 nan 0.000 0.434 103 D N 1.001 121.369 120.400 -0.054 0.000 2.123 103 D HA -0.126 4.516 4.640 0.003 0.000 0.196 103 D C 1.658 177.842 176.300 -0.193 0.000 0.992 103 D CA 1.070 54.995 54.000 -0.126 0.000 0.833 103 D CB 0.189 40.881 40.800 -0.180 0.000 0.954 103 D HN 0.151 nan 8.370 nan 0.000 0.455 104 K N 0.042 120.381 120.400 -0.101 0.000 2.057 104 K HA -0.098 4.224 4.320 0.003 0.000 0.207 104 K C 1.890 178.526 176.600 0.060 0.000 1.049 104 K CA 0.927 57.218 56.287 0.006 0.000 0.931 104 K CB 0.077 32.656 32.500 0.132 0.000 0.714 104 K HN 0.219 nan 8.250 nan 0.000 0.440 105 E N 0.560 120.774 120.200 0.023 0.000 2.318 105 E HA -0.087 4.264 4.350 0.003 0.000 0.193 105 E C 1.971 178.590 176.600 0.032 0.000 0.998 105 E CA 0.332 56.735 56.400 0.004 0.000 0.859 105 E CB 0.002 29.695 29.700 -0.013 0.000 0.812 105 E HN 0.117 nan 8.360 nan 0.000 0.492 106 L N 1.120 122.381 121.223 0.063 0.000 1.988 106 L HA -0.130 4.212 4.340 0.003 0.000 0.207 106 L C 2.089 179.054 176.870 0.158 0.000 1.071 106 L CA 1.905 56.803 54.840 0.097 0.000 0.744 106 L CB -0.815 41.312 42.059 0.112 0.000 0.893 106 L HN 0.035 nan 8.230 nan 0.000 0.433 107 H N -1.019 118.063 119.070 0.019 0.000 2.400 107 H HA -0.224 4.334 4.556 0.003 0.000 0.295 107 H C 1.861 177.201 175.328 0.020 0.000 1.118 107 H CA 2.010 58.075 56.048 0.028 0.000 1.256 107 H CB -0.505 29.290 29.762 0.055 0.000 1.365 107 H HN 0.297 nan 8.280 nan 0.000 0.502 108 L N 0.361 121.663 121.223 0.132 0.000 1.961 108 L HA -0.043 4.299 4.340 0.003 0.000 0.209 108 L C 2.803 179.677 176.870 0.006 0.000 1.075 108 L CA 2.065 56.924 54.840 0.032 0.000 0.749 108 L CB -1.388 40.639 42.059 -0.053 0.000 0.890 108 L HN 0.284 nan 8.230 nan 0.000 0.433 109 L N -0.324 120.900 121.223 0.001 0.000 2.261 109 L HA -0.192 4.150 4.340 0.003 0.000 0.216 109 L C 2.317 179.185 176.870 -0.004 0.000 1.114 109 L CA 2.338 57.174 54.840 -0.006 0.000 0.777 109 L CB -2.208 39.848 42.059 -0.006 0.000 0.910 109 L HN 0.702 nan 8.230 nan 0.000 0.440 110 N N 1.325 120.031 118.700 0.010 0.000 2.073 110 N HA -0.202 4.540 4.740 0.003 0.000 0.190 110 N C 1.724 177.213 175.510 -0.034 0.000 1.075 110 N CA 1.824 54.865 53.050 -0.014 0.000 0.866 110 N CB -0.585 37.888 38.487 -0.024 0.000 1.051 110 N HN 0.689 nan 8.380 nan 0.000 0.437 111 N N 0.376 119.049 118.700 -0.044 0.000 2.588 111 N HA -0.175 4.567 4.740 0.003 0.000 0.190 111 N C 1.505 176.999 175.510 -0.026 0.000 1.094 111 N CA 0.748 53.773 53.050 -0.043 0.000 0.921 111 N CB -0.731 37.730 38.487 -0.043 0.000 0.959 111 N HN 0.434 nan 8.380 nan 0.000 0.448 112 M N 0.942 120.531 119.600 -0.019 0.000 2.346 112 M HA 0.019 4.501 4.480 0.003 0.000 0.263 112 M C 1.183 177.468 176.300 -0.026 0.000 1.064 112 M CA 0.943 56.231 55.300 -0.020 0.000 1.083 112 M CB -0.750 31.838 32.600 -0.020 0.000 1.399 112 M HN 0.225 nan 8.290 nan 0.000 0.435 113 L N 0.276 121.480 121.223 -0.031 0.000 2.583 113 L HA 0.636 4.978 4.340 0.003 0.000 0.239 113 L C 1.066 177.913 176.870 -0.039 0.000 1.347 113 L CA 0.211 55.029 54.840 -0.037 0.000 1.246 113 L CB -2.159 39.874 42.059 -0.044 0.000 1.496 113 L HN 0.481 nan 8.230 nan 0.000 0.413 114 G N -0.185 108.595 108.800 -0.033 0.000 3.152 114 G HA2 0.510 4.472 3.960 0.003 0.000 0.157 114 G HA3 0.510 4.472 3.960 0.003 0.000 0.157 114 G C 0.519 175.400 174.900 -0.032 0.000 1.786 114 G CA 0.149 45.230 45.100 -0.032 0.000 1.055 114 G HN 0.490 nan 8.290 nan 0.000 0.528 115 K N -2.309 118.073 120.400 -0.030 0.000 2.210 115 K HA 0.563 4.885 4.320 0.003 0.000 0.256 115 K C 0.215 176.795 176.600 -0.033 0.000 0.854 115 K CA -0.165 56.105 56.287 -0.028 0.000 0.706 115 K CB -0.457 32.030 32.500 -0.022 0.000 1.474 115 K HN 0.616 nan 8.250 nan 0.000 0.371 116 Q N 1.138 120.919 119.800 -0.031 0.000 2.304 116 Q HA 0.382 4.724 4.340 0.003 0.000 0.301 116 Q C 1.144 177.107 176.000 -0.061 0.000 1.063 116 Q CA 1.078 56.859 55.803 -0.037 0.000 0.947 116 Q CB -0.605 28.117 28.738 -0.027 0.000 1.201 116 Q HN 0.478 nan 8.270 nan 0.000 0.389 117 V N 0.491 120.369 119.914 -0.061 0.000 0.667 117 V HA -0.438 3.683 4.120 0.003 0.000 0.092 117 V C 0.873 176.924 176.094 -0.070 0.000 1.121 117 V CA 2.710 64.963 62.300 -0.078 0.000 3.173 117 V CB -1.975 29.763 31.823 -0.141 0.000 0.373 117 V HN 1.879 nan 8.190 nan 0.000 0.354 118 D N -1.357 118.987 120.400 -0.093 0.000 10.696 118 D HA 0.461 5.103 4.640 0.003 0.000 0.338 118 D C -0.411 175.860 176.300 -0.049 0.000 3.143 118 D CA 1.995 55.956 54.000 -0.065 0.000 2.699 118 D CB -0.834 39.941 40.800 -0.042 0.000 1.231 118 D HN 1.973 nan 8.370 nan 0.000 0.946 119 G N 0.245 109.026 108.800 -0.032 0.000 2.368 119 G HA2 0.555 4.517 3.960 0.003 0.000 0.293 119 G HA3 0.555 4.517 3.960 0.003 0.000 0.293 119 G C -1.622 173.280 174.900 0.003 0.000 1.467 119 G CA -0.307 44.786 45.100 -0.012 0.000 0.804 119 G HN 1.027 nan 8.290 nan 0.000 0.535 120 I N -0.133 120.444 120.570 0.011 0.000 2.619 120 I HA 0.708 4.880 4.170 0.003 0.000 0.292 120 I C -1.240 174.912 176.117 0.058 0.000 1.100 120 I CA -1.433 59.890 61.300 0.037 0.000 1.043 120 I CB 1.760 39.784 38.000 0.039 0.000 1.239 120 I HN 0.458 nan 8.210 nan 0.000 0.420 121 I N 7.370 127.990 120.570 0.083 0.000 2.321 121 I HA 0.342 4.514 4.170 0.003 0.000 0.291 121 I C -1.149 175.072 176.117 0.173 0.000 0.998 121 I CA -0.518 60.840 61.300 0.098 0.000 1.227 121 I CB 1.499 39.535 38.000 0.060 0.000 1.368 121 I HN 0.467 nan 8.210 nan 0.000 0.466 122 F N 7.935 127.892 119.950 0.012 0.000 2.495 122 F HA 0.791 5.320 4.527 0.003 0.000 0.327 122 F C -0.204 175.618 175.800 0.037 0.000 1.103 122 F CA -0.584 57.429 58.000 0.020 0.000 0.949 122 F CB 1.776 40.782 39.000 0.010 0.000 1.142 122 F HN 0.365 nan 8.300 nan 0.000 0.457 123 M N 4.267 123.486 119.600 -0.635 0.000 2.165 123 M HA 0.689 5.170 4.480 0.003 0.000 0.283 123 M C -1.207 174.660 176.300 -0.723 0.000 0.978 123 M CA -0.366 54.657 55.300 -0.462 0.000 0.948 123 M CB 1.078 33.613 32.600 -0.108 0.000 1.599 123 M HN 0.736 nan 8.290 nan 0.000 0.450 124 S N 0.938 116.310 115.700 -0.547 0.000 2.570 124 S HA 0.830 5.302 4.470 0.003 0.000 0.286 124 S C 1.195 175.754 174.600 -0.068 0.000 1.099 124 S CA 0.321 58.349 58.200 -0.286 0.000 0.913 124 S CB 1.749 64.841 63.200 -0.180 0.000 1.085 124 S HN 1.915 nan 8.310 nan 0.000 0.480 125 G N 2.144 110.916 108.800 -0.046 0.000 2.470 125 G HA2 0.060 4.022 3.960 0.003 0.000 0.220 125 G HA3 0.060 4.022 3.960 0.003 0.000 0.220 125 G C 0.326 175.182 174.900 -0.073 0.000 1.121 125 G CA 1.010 46.074 45.100 -0.060 0.000 0.766 125 G HN 0.981 nan 8.290 nan 0.000 0.553 126 N N -2.890 115.794 118.700 -0.026 0.000 3.344 126 N HA 0.446 5.188 4.740 0.003 0.000 0.296 126 N C -1.644 173.905 175.510 0.065 0.000 1.571 126 N CA -0.849 52.203 53.050 0.005 0.000 0.844 126 N CB 1.943 40.433 38.487 0.005 0.000 1.718 126 N HN 0.024 nan 8.380 nan 0.000 0.589 127 V N -0.386 119.566 119.914 0.063 0.000 2.417 127 V HA 0.769 4.891 4.120 0.003 0.000 0.291 127 V C -0.045 176.085 176.094 0.061 0.000 1.024 127 V CA 0.050 62.402 62.300 0.086 0.000 0.861 127 V CB 0.332 32.195 31.823 0.067 0.000 0.985 127 V HN 1.038 nan 8.190 nan 0.000 0.436 128 T N 3.185 117.774 114.554 0.058 0.000 2.851 128 T HA 0.271 4.623 4.350 0.003 0.000 0.298 128 T C 0.862 175.568 174.700 0.011 0.000 0.977 128 T CA -0.250 61.867 62.100 0.028 0.000 1.126 128 T CB 0.553 69.431 68.868 0.017 0.000 0.916 128 T HN 0.779 nan 8.240 nan 0.000 0.529 129 E N 2.606 122.813 120.200 0.012 0.000 2.150 129 E HA -0.079 4.272 4.350 0.003 0.000 0.193 129 E C 2.605 179.200 176.600 -0.010 0.000 0.985 129 E CA 1.477 57.881 56.400 0.005 0.000 0.814 129 E CB -0.372 29.335 29.700 0.012 0.000 0.752 129 E HN 0.945 nan 8.360 nan 0.000 0.466 130 E N -0.159 120.034 120.200 -0.012 0.000 2.068 130 E HA -0.349 4.003 4.350 0.003 0.000 0.207 130 E C 2.119 178.691 176.600 -0.047 0.000 1.032 130 E CA 2.848 59.233 56.400 -0.024 0.000 0.839 130 E CB -1.971 27.717 29.700 -0.020 0.000 0.758 130 E HN 0.773 nan 8.360 nan 0.000 0.457 131 H N -0.492 118.542 119.070 -0.060 0.000 2.357 131 H HA 0.014 4.572 4.556 0.003 0.000 0.296 131 H C 2.667 177.923 175.328 -0.121 0.000 1.108 131 H CA 2.430 58.403 56.048 -0.125 0.000 1.273 131 H CB -0.954 28.731 29.762 -0.129 0.000 1.367 131 H HN 0.390 nan 8.280 nan 0.000 0.498 132 V N 0.757 120.632 119.914 -0.064 0.000 2.913 132 V HA -0.140 3.982 4.120 0.003 0.000 0.260 132 V C 1.931 177.997 176.094 -0.046 0.000 1.098 132 V CA 1.898 64.170 62.300 -0.047 0.000 1.121 132 V CB -0.254 31.560 31.823 -0.015 0.000 0.714 132 V HN 0.791 nan 8.190 nan 0.000 0.487 133 E N -0.961 119.210 120.200 -0.047 0.000 2.431 133 E HA -0.021 4.331 4.350 0.003 0.000 0.200 133 E C 2.080 178.651 176.600 -0.048 0.000 0.995 133 E CA -0.110 56.268 56.400 -0.037 0.000 0.915 133 E CB 0.249 29.934 29.700 -0.026 0.000 0.930 133 E HN 0.419 nan 8.360 nan 0.000 0.496 134 E N 0.844 121.002 120.200 -0.070 0.000 2.190 134 E HA -0.027 4.325 4.350 0.003 0.000 0.191 134 E C 2.129 178.674 176.600 -0.092 0.000 0.978 134 E CA 0.240 56.593 56.400 -0.078 0.000 0.839 134 E CB 0.239 29.882 29.700 -0.094 0.000 0.787 134 E HN 0.256 nan 8.360 nan 0.000 0.473 135 L N 0.806 121.957 121.223 -0.121 0.000 2.012 135 L HA -0.199 4.143 4.340 0.003 0.000 0.210 135 L C 2.490 179.319 176.870 -0.067 0.000 1.073 135 L CA 1.210 55.981 54.840 -0.115 0.000 0.748 135 L CB -0.575 41.405 42.059 -0.132 0.000 0.891 135 L HN -0.019 nan 8.230 nan 0.000 0.431 136 K N 0.433 120.803 120.400 -0.051 0.000 2.209 136 K HA -0.180 4.142 4.320 0.003 0.000 0.204 136 K C 1.962 178.549 176.600 -0.023 0.000 1.048 136 K CA 0.940 57.211 56.287 -0.028 0.000 0.940 136 K CB -0.135 32.353 32.500 -0.020 0.000 0.729 136 K HN 0.362 nan 8.250 nan 0.000 0.451 137 K N 1.559 121.941 120.400 -0.030 0.000 1.967 137 K HA -0.073 4.249 4.320 0.003 0.000 0.212 137 K C 0.213 176.799 176.600 -0.022 0.000 1.044 137 K CA 1.006 57.278 56.287 -0.024 0.000 0.942 137 K CB -0.242 32.241 32.500 -0.028 0.000 0.726 137 K HN 0.027 nan 8.250 nan 0.000 0.440 138 S N 3.005 118.687 115.700 -0.031 0.000 2.810 138 S HA -0.037 4.435 4.470 0.003 0.000 0.329 138 S C -1.663 172.927 174.600 -0.017 0.000 1.231 138 S CA -0.572 57.611 58.200 -0.027 0.000 1.042 138 S CB 0.368 63.546 63.200 -0.037 0.000 0.756 138 S HN 0.340 nan 8.310 nan 0.000 0.504 139 P HA -0.060 nan 4.420 nan 0.000 0.215 139 P C 0.914 178.215 177.300 0.003 0.000 1.157 139 P CA 0.944 64.042 63.100 -0.003 0.000 0.863 139 P CB -0.537 31.160 31.700 -0.005 0.000 0.787 140 V N -1.762 118.150 119.914 -0.003 0.000 2.872 140 V HA 0.249 4.371 4.120 0.003 0.000 0.307 140 V C -2.224 173.870 176.094 0.000 0.000 1.072 140 V CA -1.862 60.438 62.300 0.001 0.000 1.148 140 V CB -0.902 30.916 31.823 -0.009 0.000 0.954 140 V HN 0.023 nan 8.190 nan 0.000 0.490 141 P HA 0.432 nan 4.420 nan 0.000 0.277 141 P C -0.828 176.435 177.300 -0.061 0.000 1.240 141 P CA -0.339 62.752 63.100 -0.016 0.000 0.798 141 P CB 1.495 33.218 31.700 0.037 0.000 0.979 142 V N 2.530 122.380 119.914 -0.107 0.000 2.604 142 V HA 0.352 4.474 4.120 0.003 0.000 0.305 142 V C 0.018 176.038 176.094 -0.123 0.000 1.043 142 V CA -0.727 61.526 62.300 -0.077 0.000 0.888 142 V CB 2.305 34.092 31.823 -0.059 0.000 0.995 142 V HN 0.268 nan 8.190 nan 0.000 0.429 143 V N 5.423 125.300 119.914 -0.060 0.000 2.495 143 V HA 0.484 4.605 4.120 0.003 0.000 0.298 143 V C -0.192 175.929 176.094 0.044 0.000 1.031 143 V CA -0.652 61.616 62.300 -0.053 0.000 0.871 143 V CB 1.762 33.551 31.823 -0.057 0.000 0.988 143 V HN 0.622 nan 8.190 nan 0.000 0.432 144 L N 3.995 125.253 121.223 0.058 0.000 2.349 144 L HA 0.725 5.066 4.340 0.003 0.000 0.275 144 L C 0.451 177.367 176.870 0.076 0.000 1.115 144 L CA -0.144 54.764 54.840 0.114 0.000 0.820 144 L CB 1.256 43.391 42.059 0.126 0.000 1.135 144 L HN 0.788 nan 8.230 nan 0.000 0.445 145 A N 3.272 126.134 122.820 0.070 0.000 2.330 145 A HA 0.674 4.996 4.320 0.003 0.000 0.313 145 A C 0.611 178.231 177.584 0.061 0.000 1.124 145 A CA 0.024 52.091 52.037 0.050 0.000 0.774 145 A CB 1.335 20.355 19.000 0.034 0.000 1.198 145 A HN 1.135 nan 8.150 nan 0.000 0.465 146 A N 1.865 124.727 122.820 0.070 0.000 2.745 146 A HA -0.000 4.321 4.320 0.003 0.000 0.296 146 A C 0.398 178.077 177.584 0.158 0.000 1.500 146 A CA 1.302 53.405 52.037 0.109 0.000 0.766 146 A CB -2.228 16.805 19.000 0.054 0.000 1.030 146 A HN 1.704 nan 8.150 nan 0.000 0.489 147 S N -1.122 114.668 115.700 0.150 0.000 2.546 147 S HA 0.730 5.201 4.470 0.003 0.000 0.272 147 S C -0.089 174.589 174.600 0.129 0.000 1.140 147 S CA -0.120 58.150 58.200 0.117 0.000 0.920 147 S CB 1.794 65.049 63.200 0.092 0.000 1.083 147 S HN 1.354 nan 8.310 nan 0.000 0.476 148 I N -1.150 119.472 120.570 0.086 0.000 3.133 148 I HA 1.003 5.175 4.170 0.003 0.000 0.311 148 I C 0.415 176.560 176.117 0.046 0.000 1.072 148 I CA -0.879 60.464 61.300 0.072 0.000 1.015 148 I CB 1.632 39.662 38.000 0.050 0.000 1.233 148 I HN 0.681 nan 8.210 nan 0.000 0.473 149 E N 0.647 120.873 120.200 0.044 0.000 2.653 149 E HA 0.250 4.602 4.350 0.003 0.000 0.218 149 E C 0.949 177.573 176.600 0.040 0.000 0.911 149 E CA 0.622 57.046 56.400 0.040 0.000 1.355 149 E CB 0.351 30.080 29.700 0.049 0.000 1.314 149 E HN 0.883 nan 8.360 nan 0.000 0.686 150 S N -0.427 115.299 115.700 0.043 0.000 2.115 150 S HA -0.278 4.194 4.470 0.003 0.000 0.227 150 S C 1.450 176.081 174.600 0.051 0.000 1.127 150 S CA 2.024 60.257 58.200 0.056 0.000 1.645 150 S CB -2.450 60.795 63.200 0.076 0.000 2.159 150 S HN 1.653 nan 8.310 nan 0.000 0.584 151 T N 1.820 116.401 114.554 0.045 0.000 2.866 151 T HA 0.143 4.495 4.350 0.003 0.000 0.241 151 T C 0.265 174.988 174.700 0.039 0.000 1.018 151 T CA 0.263 62.385 62.100 0.037 0.000 1.368 151 T CB -0.637 68.248 68.868 0.029 0.000 1.025 151 T HN 0.496 nan 8.240 nan 0.000 0.575 152 N N 2.321 121.046 118.700 0.041 0.000 2.320 152 N HA 0.046 4.788 4.740 0.003 0.000 0.237 152 N C 0.837 176.373 175.510 0.044 0.000 1.129 152 N CA -0.107 52.970 53.050 0.045 0.000 0.854 152 N CB 0.578 39.094 38.487 0.049 0.000 1.083 152 N HN 0.688 nan 8.380 nan 0.000 0.504 153 Q N 0.056 119.878 119.800 0.037 0.000 2.396 153 Q HA 0.177 4.519 4.340 0.003 0.000 0.209 153 Q C 0.214 176.230 176.000 0.027 0.000 0.906 153 Q CA 0.262 56.087 55.803 0.037 0.000 0.927 153 Q CB 0.727 29.482 28.738 0.028 0.000 1.069 153 Q HN 0.209 nan 8.270 nan 0.000 0.523 154 I N 2.443 123.022 120.570 0.016 0.000 2.352 154 I HA 0.244 4.416 4.170 0.003 0.000 0.290 154 I C -2.552 173.561 176.117 -0.007 0.000 1.036 154 I CA -3.127 58.169 61.300 -0.007 0.000 1.336 154 I CB 0.804 38.806 38.000 0.004 0.000 1.407 154 I HN -0.097 nan 8.210 nan 0.000 0.497 155 P HA 0.161 nan 4.420 nan 0.000 0.265 155 P C -1.379 175.909 177.300 -0.021 0.000 1.193 155 P CA -0.049 63.016 63.100 -0.059 0.000 0.765 155 P CB 0.466 32.013 31.700 -0.255 0.000 0.823 156 S N 1.602 117.316 115.700 0.023 0.000 2.547 156 S HA 0.613 5.085 4.470 0.003 0.000 0.281 156 S C -0.961 173.667 174.600 0.046 0.000 1.118 156 S CA -0.770 57.457 58.200 0.045 0.000 0.947 156 S CB 1.098 64.340 63.200 0.070 0.000 1.053 156 S HN 0.072 nan 8.310 nan 0.000 0.482 157 V N 3.230 123.169 119.914 0.042 0.000 2.378 157 V HA 0.835 4.957 4.120 0.003 0.000 0.288 157 V C 0.334 176.443 176.094 0.026 0.000 1.016 157 V CA 0.147 62.465 62.300 0.031 0.000 0.840 157 V CB 0.708 32.543 31.823 0.019 0.000 0.994 157 V HN 1.270 nan 8.190 nan 0.000 0.431 158 T N 2.062 116.620 114.554 0.007 0.000 2.665 158 T HA 0.699 5.050 4.350 0.003 0.000 0.303 158 T C -0.357 174.281 174.700 -0.104 0.000 1.334 158 T CA -0.712 61.365 62.100 -0.038 0.000 1.011 158 T CB 1.351 70.237 68.868 0.031 0.000 1.573 158 T HN 0.575 nan 8.240 nan 0.000 0.492 159 I N -1.107 119.308 120.570 -0.259 0.000 3.244 159 I HA 0.599 4.771 4.170 0.003 0.000 0.314 159 I C -0.168 175.816 176.117 -0.222 0.000 1.043 159 I CA -0.733 60.435 61.300 -0.221 0.000 1.099 159 I CB 0.438 38.295 38.000 -0.238 0.000 1.449 159 I HN 0.554 nan 8.210 nan 0.000 0.625 160 D N 1.099 121.475 120.400 -0.041 0.000 2.422 160 D HA 0.126 4.768 4.640 0.003 0.000 0.227 160 D C 0.417 176.744 176.300 0.045 0.000 1.190 160 D CA 0.072 54.093 54.000 0.035 0.000 0.905 160 D CB 0.322 41.187 40.800 0.108 0.000 1.034 160 D HN 0.591 nan 8.370 nan 0.000 0.507 161 Y N 2.005 122.358 120.300 0.087 0.000 2.293 161 Y HA -0.181 4.371 4.550 0.003 0.000 0.291 161 Y C 2.303 178.237 175.900 0.057 0.000 1.137 161 Y CA 1.076 59.227 58.100 0.085 0.000 1.202 161 Y CB 0.195 38.657 38.460 0.003 0.000 0.990 161 Y HN 0.452 nan 8.280 nan 0.000 0.537 162 E N 0.438 120.761 120.200 0.205 0.000 2.076 162 E HA -0.218 4.134 4.350 0.003 0.000 0.190 162 E C 2.013 178.695 176.600 0.137 0.000 0.979 162 E CA 1.364 57.849 56.400 0.142 0.000 0.807 162 E CB -0.264 29.507 29.700 0.119 0.000 0.761 162 E HN 0.285 nan 8.360 nan 0.000 0.454 163 Q N 0.430 120.300 119.800 0.117 0.000 2.123 163 Q HA 0.109 4.451 4.340 0.003 0.000 0.199 163 Q C 2.027 178.090 176.000 0.105 0.000 0.966 163 Q CA 2.018 57.893 55.803 0.121 0.000 0.845 163 Q CB -0.640 28.169 28.738 0.118 0.000 0.907 163 Q HN 0.372 nan 8.270 nan 0.000 0.439 164 A N 0.480 123.235 122.820 -0.108 0.000 1.902 164 A HA -0.035 4.287 4.320 0.003 0.000 0.217 164 A C 2.303 179.829 177.584 -0.098 0.000 1.181 164 A CA 1.861 53.596 52.037 -0.503 0.000 0.623 164 A CB -1.269 17.379 19.000 -0.586 0.000 0.818 164 A HN 0.514 nan 8.150 nan 0.000 0.443 165 A N -0.732 122.127 122.820 0.064 0.000 1.859 165 A HA -0.151 4.171 4.320 0.003 0.000 0.217 165 A C 2.062 179.481 177.584 -0.275 0.000 1.198 165 A CA 1.882 53.790 52.037 -0.215 0.000 0.629 165 A CB -0.986 17.947 19.000 -0.111 0.000 0.830 165 A HN 0.761 nan 8.150 nan 0.000 0.446 166 F N 1.347 121.192 119.950 -0.175 0.000 2.063 166 F HA -0.273 4.256 4.527 0.004 0.000 0.298 166 F C 1.828 177.554 175.800 -0.122 0.000 1.109 166 F CA 2.467 60.393 58.000 -0.124 0.000 1.212 166 F CB -0.394 38.577 39.000 -0.049 0.000 0.973 166 F HN 0.285 nan 8.300 nan 0.000 0.480 167 D N 0.302 120.852 120.400 0.249 0.000 2.144 167 D HA -0.141 4.501 4.640 0.003 0.000 0.199 167 D C 2.388 178.684 176.300 -0.006 0.000 0.984 167 D CA 1.433 55.547 54.000 0.189 0.000 0.834 167 D CB -0.764 40.172 40.800 0.227 0.000 0.955 167 D HN 0.403 nan 8.370 nan 0.000 0.465 168 A N 0.502 123.213 122.820 -0.182 0.000 1.877 168 A HA -0.155 4.167 4.320 0.003 0.000 0.216 168 A C 2.496 179.930 177.584 -0.251 0.000 1.186 168 A CA 1.501 53.379 52.037 -0.265 0.000 0.620 168 A CB -0.776 17.879 19.000 -0.576 0.000 0.822 168 A HN 0.161 nan 8.150 nan 0.000 0.443 169 V N -0.174 119.503 119.914 -0.394 0.000 2.427 169 V HA -0.247 3.875 4.120 0.003 0.000 0.248 169 V C 2.672 178.642 176.094 -0.207 0.000 1.051 169 V CA 2.173 64.310 62.300 -0.270 0.000 1.048 169 V CB -0.829 30.830 31.823 -0.273 0.000 0.666 169 V HN 0.689 nan 8.190 nan 0.000 0.456 170 Q N 1.666 121.307 119.800 -0.265 0.000 2.112 170 Q HA -0.222 4.120 4.340 0.003 0.000 0.206 170 Q C 2.358 178.344 176.000 -0.023 0.000 0.987 170 Q CA 2.447 58.147 55.803 -0.172 0.000 0.858 170 Q CB -0.582 28.114 28.738 -0.069 0.000 0.905 170 Q HN 0.795 nan 8.270 nan 0.000 0.420 171 S N -0.833 114.897 115.700 0.049 0.000 2.419 171 S HA -0.106 4.365 4.470 0.003 0.000 0.233 171 S C 1.895 176.563 174.600 0.114 0.000 1.016 171 S CA 1.049 59.322 58.200 0.122 0.000 0.974 171 S CB -0.471 62.911 63.200 0.303 0.000 0.786 171 S HN 0.446 nan 8.310 nan 0.000 0.492 172 L N 0.581 121.858 121.223 0.089 0.000 2.027 172 L HA 0.032 4.374 4.340 0.003 0.000 0.206 172 L C 2.626 179.618 176.870 0.203 0.000 1.074 172 L CA 1.285 56.210 54.840 0.141 0.000 0.745 172 L CB -0.595 41.490 42.059 0.043 0.000 0.898 172 L HN 0.294 nan 8.230 nan 0.000 0.433 173 I N 0.025 120.643 120.570 0.081 0.000 2.226 173 I HA -0.296 3.876 4.170 0.003 0.000 0.245 173 I C 1.768 177.905 176.117 0.033 0.000 1.100 173 I CA 1.193 62.521 61.300 0.047 0.000 1.374 173 I CB -0.442 37.540 38.000 -0.029 0.000 1.057 173 I HN 0.257 nan 8.210 nan 0.000 0.413 174 D N -0.060 120.357 120.400 0.028 0.000 2.384 174 D HA -0.135 4.507 4.640 0.003 0.000 0.222 174 D C 1.986 178.290 176.300 0.007 0.000 0.976 174 D CA 0.934 54.941 54.000 0.011 0.000 0.915 174 D CB -0.005 40.799 40.800 0.006 0.000 0.896 174 D HN 0.175 nan 8.370 nan 0.000 0.523 175 S N -1.680 114.042 115.700 0.036 0.000 2.540 175 S HA 0.345 4.817 4.470 0.003 0.000 0.222 175 S C 1.362 175.899 174.600 -0.105 0.000 1.008 175 S CA 0.675 58.883 58.200 0.014 0.000 0.939 175 S CB 0.460 63.733 63.200 0.121 0.000 0.865 175 S HN 0.341 nan 8.310 nan 0.000 0.499 176 G N 0.493 109.222 108.800 -0.117 0.000 2.229 176 G HA2 -0.132 3.830 3.960 0.003 0.000 0.189 176 G HA3 -0.132 3.830 3.960 0.003 0.000 0.189 176 G C -0.290 174.461 174.900 -0.248 0.000 1.000 176 G CA -0.432 44.556 45.100 -0.187 0.000 0.663 176 G HN 0.597 nan 8.290 nan 0.000 0.493 177 H N 0.570 119.648 119.070 0.014 0.000 2.803 177 H HA 0.574 5.131 4.556 0.003 0.000 0.330 177 H C 1.180 176.522 175.328 0.024 0.000 1.057 177 H CA 0.560 56.622 56.048 0.023 0.000 1.458 177 H CB 1.461 31.241 29.762 0.029 0.000 1.470 177 H HN 0.096 nan 8.280 nan 0.000 0.560 178 K N 0.970 121.448 120.400 0.129 0.000 2.287 178 K HA 0.133 4.455 4.320 0.003 0.000 0.199 178 K C -0.086 176.609 176.600 0.158 0.000 1.061 178 K CA 0.342 56.691 56.287 0.103 0.000 0.976 178 K CB 0.581 33.123 32.500 0.070 0.000 0.898 178 K HN 0.471 nan 8.250 nan 0.000 0.492 179 N N 1.292 120.113 118.700 0.201 0.000 2.589 179 N HA 0.269 5.011 4.740 0.003 0.000 0.232 179 N C -1.092 174.497 175.510 0.133 0.000 1.015 179 N CA -0.002 53.216 53.050 0.280 0.000 0.931 179 N CB 0.819 39.477 38.487 0.285 0.000 1.150 179 N HN 0.050 nan 8.380 nan 0.000 0.512 180 I N 1.152 121.818 120.570 0.160 0.000 2.499 180 I HA 0.535 4.707 4.170 0.003 0.000 0.288 180 I C -0.110 176.116 176.117 0.181 0.000 1.048 180 I CA -0.839 60.521 61.300 0.099 0.000 1.062 180 I CB 1.959 40.057 38.000 0.164 0.000 1.238 180 I HN 0.256 nan 8.210 nan 0.000 0.426 181 A N 6.280 129.104 122.820 0.005 0.000 2.309 181 A HA 0.823 5.145 4.320 0.003 0.000 0.317 181 A C -1.485 176.114 177.584 0.025 0.000 1.134 181 A CA -0.546 51.510 52.037 0.031 0.000 0.866 181 A CB 1.680 20.523 19.000 -0.262 0.000 1.329 181 A HN 0.683 nan 8.150 nan 0.000 0.477 182 F N 0.259 119.971 119.950 -0.397 0.000 2.551 182 F HA 0.620 5.149 4.527 0.004 0.000 0.316 182 F C -1.298 174.304 175.800 -0.330 0.000 1.089 182 F CA -0.918 56.764 58.000 -0.530 0.000 0.915 182 F CB 1.976 40.335 39.000 -1.068 0.000 1.186 182 F HN 0.332 nan 8.300 nan 0.000 0.456 183 V N 4.894 124.452 119.914 -0.593 0.000 2.349 183 V HA 0.294 4.415 4.120 0.003 0.000 0.284 183 V C -0.258 175.198 176.094 -1.063 0.000 1.014 183 V CA -0.450 61.420 62.300 -0.715 0.000 0.826 183 V CB 1.162 32.747 31.823 -0.397 0.000 1.009 183 V HN 0.773 nan 8.190 nan 0.000 0.431 184 S N 3.689 118.695 115.700 -1.156 0.000 2.690 184 S HA 0.800 5.272 4.470 0.003 0.000 0.291 184 S C 0.604 174.786 174.600 -0.697 0.000 1.138 184 S CA 0.151 57.700 58.200 -1.084 0.000 1.013 184 S CB 1.636 64.243 63.200 -0.988 0.000 1.053 184 S HN 0.958 nan 8.310 nan 0.000 0.539 185 G N 0.830 109.222 108.800 -0.680 0.000 2.653 185 G HA2 0.356 4.318 3.960 0.003 0.000 0.265 185 G HA3 0.356 4.318 3.960 0.003 0.000 0.265 185 G C 0.122 174.628 174.900 -0.656 0.000 1.237 185 G CA -0.048 44.346 45.100 -1.176 0.000 0.946 185 G HN 1.091 nan 8.290 nan 0.000 0.522 186 T N -0.466 113.755 114.554 -0.556 0.000 2.750 186 T HA -0.037 4.315 4.350 0.003 0.000 0.277 186 T C 1.671 176.319 174.700 -0.087 0.000 0.996 186 T CA -0.061 61.926 62.100 -0.188 0.000 1.195 186 T CB -0.025 68.834 68.868 -0.015 0.000 0.963 186 T HN 0.343 nan 8.240 nan 0.000 0.516 187 L N 2.047 123.229 121.223 -0.068 0.000 2.127 187 L HA -0.108 4.234 4.340 0.003 0.000 0.211 187 L C 2.782 179.737 176.870 0.142 0.000 1.089 187 L CA 1.384 56.240 54.840 0.026 0.000 0.757 187 L CB -0.572 41.507 42.059 0.034 0.000 0.899 187 L HN 0.615 nan 8.230 nan 0.000 0.434 188 E N 0.458 120.727 120.200 0.115 0.000 2.147 188 E HA -0.162 4.190 4.350 0.003 0.000 0.199 188 E C 0.477 177.203 176.600 0.211 0.000 1.005 188 E CA 0.865 57.373 56.400 0.181 0.000 0.810 188 E CB -0.228 29.528 29.700 0.093 0.000 0.736 188 E HN 0.498 nan 8.360 nan 0.000 0.460 189 E N 0.784 121.023 120.200 0.065 0.000 2.344 189 E HA -0.004 4.348 4.350 0.003 0.000 0.270 189 E C -1.716 174.698 176.600 -0.309 0.000 1.021 189 E CA -1.334 55.040 56.400 -0.044 0.000 0.887 189 E CB 0.699 30.409 29.700 0.015 0.000 0.997 189 E HN 0.050 nan 8.360 nan 0.000 0.429 190 P HA -0.148 nan 4.420 nan 0.000 0.218 190 P C 1.176 178.218 177.300 -0.430 0.000 1.149 190 P CA 1.061 63.762 63.100 -0.664 0.000 0.817 190 P CB 0.147 31.670 31.700 -0.296 0.000 0.785 191 I N -0.601 119.760 120.570 -0.348 0.000 2.315 191 I HA -0.323 3.849 4.170 0.003 0.000 0.251 191 I C 1.801 177.753 176.117 -0.275 0.000 1.125 191 I CA 1.720 62.759 61.300 -0.435 0.000 1.392 191 I CB -0.491 37.190 38.000 -0.531 0.000 1.065 191 I HN 0.039 nan 8.210 nan 0.000 0.424 192 N N -0.829 117.756 118.700 -0.193 0.000 2.335 192 N HA -0.123 4.619 4.740 0.003 0.000 0.197 192 N C 1.807 177.336 175.510 0.031 0.000 1.045 192 N CA 0.878 53.908 53.050 -0.034 0.000 0.928 192 N CB -0.349 38.122 38.487 -0.026 0.000 1.118 192 N HN 0.386 nan 8.380 nan 0.000 0.471 193 H N -0.072 119.027 119.070 0.048 0.000 2.422 193 H HA 0.174 4.731 4.556 0.003 0.000 0.298 193 H C 1.326 176.692 175.328 0.064 0.000 1.098 193 H CA 1.644 57.729 56.048 0.062 0.000 1.315 193 H CB -0.334 29.450 29.762 0.037 0.000 1.382 193 H HN 0.269 nan 8.280 nan 0.000 0.523 194 A N -0.176 122.671 122.820 0.045 0.000 2.252 194 A HA 0.219 4.541 4.320 0.003 0.000 0.213 194 A C 1.685 179.306 177.584 0.061 0.000 1.188 194 A CA 0.031 52.156 52.037 0.147 0.000 0.863 194 A CB 0.347 19.406 19.000 0.097 0.000 0.893 194 A HN 0.249 nan 8.150 nan 0.000 0.495 195 K N -0.115 120.289 120.400 0.005 0.000 2.448 195 K HA 0.215 4.537 4.320 0.003 0.000 0.220 195 K C 1.370 177.997 176.600 0.046 0.000 1.259 195 K CA 0.673 56.982 56.287 0.037 0.000 0.810 195 K CB -0.511 32.000 32.500 0.017 0.000 1.540 195 K HN 0.221 nan 8.250 nan 0.000 0.434 196 K N 1.394 121.796 120.400 0.003 0.000 2.148 196 K HA 0.001 4.323 4.320 0.003 0.000 0.204 196 K C 2.146 178.673 176.600 -0.121 0.000 1.050 196 K CA 0.757 57.019 56.287 -0.043 0.000 0.942 196 K CB -0.119 32.363 32.500 -0.030 0.000 0.724 196 K HN -0.135 nan 8.250 nan 0.000 0.446 197 V N 1.690 121.648 119.914 0.072 0.000 2.261 197 V HA -0.258 3.864 4.120 0.003 0.000 0.246 197 V C 2.029 178.228 176.094 0.174 0.000 1.047 197 V CA 1.646 64.066 62.300 0.201 0.000 1.015 197 V CB -0.277 31.736 31.823 0.316 0.000 0.642 197 V HN 0.219 nan 8.190 nan 0.000 0.446 198 K N 0.755 121.236 120.400 0.135 0.000 2.020 198 K HA -0.172 4.150 4.320 0.003 0.000 0.212 198 K C 2.184 178.846 176.600 0.104 0.000 1.050 198 K CA 1.855 58.211 56.287 0.114 0.000 0.929 198 K CB -1.513 31.050 32.500 0.106 0.000 0.714 198 K HN 0.528 nan 8.250 nan 0.000 0.443 199 G N -0.269 108.589 108.800 0.097 0.000 2.432 199 G HA2 -0.285 3.677 3.960 0.003 0.000 0.219 199 G HA3 -0.285 3.677 3.960 0.003 0.000 0.219 199 G C 1.662 176.579 174.900 0.028 0.000 1.135 199 G CA 0.930 46.107 45.100 0.128 0.000 0.767 199 G HN 0.435 nan 8.290 nan 0.000 0.550 200 Y N 1.315 121.512 120.300 -0.172 0.000 2.176 200 Y HA 0.054 4.606 4.550 0.003 0.000 0.291 200 Y C 2.833 178.661 175.900 -0.120 0.000 1.122 200 Y CA 1.852 59.804 58.100 -0.247 0.000 1.128 200 Y CB -0.139 38.106 38.460 -0.358 0.000 1.005 200 Y HN 0.085 nan 8.280 nan 0.000 0.509 201 K N 0.288 120.590 120.400 -0.164 0.000 2.077 201 K HA -0.307 4.014 4.320 0.003 0.000 0.213 201 K C 2.333 178.842 176.600 -0.152 0.000 1.051 201 K CA 2.163 58.334 56.287 -0.193 0.000 0.929 201 K CB -0.362 32.141 32.500 0.005 0.000 0.715 201 K HN 0.339 nan 8.250 nan 0.000 0.451 202 R N 0.707 121.189 120.500 -0.029 0.000 2.066 202 R HA -0.092 4.249 4.340 0.003 0.000 0.232 202 R C 2.358 178.645 176.300 -0.021 0.000 1.131 202 R CA 1.258 57.406 56.100 0.079 0.000 0.955 202 R CB -0.270 30.183 30.300 0.254 0.000 0.851 202 R HN 0.226 nan 8.270 nan 0.000 0.432 203 A N 1.288 123.911 122.820 -0.328 0.000 1.958 203 A HA -0.188 4.134 4.320 0.003 0.000 0.221 203 A C 2.171 179.506 177.584 -0.415 0.000 1.178 203 A CA 1.473 53.025 52.037 -0.809 0.000 0.642 203 A CB -0.569 17.887 19.000 -0.906 0.000 0.816 203 A HN 0.361 nan 8.150 nan 0.000 0.453 204 L N -1.424 119.590 121.223 -0.347 0.000 2.044 204 L HA -0.118 4.224 4.340 0.003 0.000 0.205 204 L C 2.846 179.631 176.870 -0.142 0.000 1.075 204 L CA 1.690 56.377 54.840 -0.255 0.000 0.747 204 L CB -1.122 40.733 42.059 -0.340 0.000 0.903 204 L HN 0.351 nan 8.230 nan 0.000 0.435 205 T N -0.233 114.257 114.554 -0.107 0.000 2.607 205 T HA -0.236 4.116 4.350 0.003 0.000 0.267 205 T C 1.605 176.296 174.700 -0.014 0.000 1.049 205 T CA 1.600 63.674 62.100 -0.042 0.000 1.162 205 T CB -0.326 68.536 68.868 -0.011 0.000 0.863 205 T HN 0.381 nan 8.240 nan 0.000 0.424 206 E N 1.151 121.364 120.200 0.021 0.000 2.396 206 E HA -0.065 4.287 4.350 0.003 0.000 0.200 206 E C 1.201 177.820 176.600 0.031 0.000 1.023 206 E CA 0.904 57.343 56.400 0.065 0.000 0.857 206 E CB -0.090 29.721 29.700 0.183 0.000 0.775 206 E HN 0.397 nan 8.360 nan 0.000 0.525 207 S N -0.306 115.386 115.700 -0.013 0.000 2.651 207 S HA 0.308 4.780 4.470 0.003 0.000 0.246 207 S C 0.678 175.267 174.600 -0.018 0.000 1.039 207 S CA -0.020 58.172 58.200 -0.015 0.000 1.013 207 S CB 1.152 64.334 63.200 -0.030 0.000 0.861 207 S HN 0.348 nan 8.310 nan 0.000 0.485 208 G N 2.173 110.963 108.800 -0.016 0.000 2.386 208 G HA2 -0.244 3.717 3.960 0.003 0.000 0.295 208 G HA3 -0.244 3.717 3.960 0.003 0.000 0.295 208 G C -0.301 174.586 174.900 -0.022 0.000 0.979 208 G CA 0.116 45.206 45.100 -0.016 0.000 1.193 208 G HN 0.530 nan 8.290 nan 0.000 0.508 209 L N 1.185 122.386 121.223 -0.037 0.000 2.334 209 L HA 0.527 4.868 4.340 0.003 0.000 0.273 209 L C -1.484 175.361 176.870 -0.043 0.000 1.013 209 L CA -2.513 52.306 54.840 -0.035 0.000 0.816 209 L CB 2.063 44.097 42.059 -0.040 0.000 1.278 209 L HN 0.056 nan 8.230 nan 0.000 0.431 210 P HA -0.037 nan 4.420 nan 0.000 0.262 210 P C -0.552 176.718 177.300 -0.051 0.000 1.182 210 P CA 0.002 63.077 63.100 -0.042 0.000 0.761 210 P CB 0.906 32.578 31.700 -0.047 0.000 0.795 211 V N 5.363 125.246 119.914 -0.052 0.000 2.205 211 V HA 0.177 4.299 4.120 0.003 0.000 0.263 211 V C 1.024 177.111 176.094 -0.011 0.000 1.138 211 V CA -0.493 61.786 62.300 -0.035 0.000 1.059 211 V CB -0.492 31.306 31.823 -0.041 0.000 1.232 211 V HN 0.486 nan 8.190 nan 0.000 0.469 212 R N 1.303 121.766 120.500 -0.060 0.000 2.570 212 R HA 0.077 4.419 4.340 0.003 0.000 0.277 212 R C 1.053 177.367 176.300 0.024 0.000 1.039 212 R CA -0.129 55.906 56.100 -0.107 0.000 1.065 212 R CB 0.731 30.790 30.300 -0.402 0.000 0.964 212 R HN 0.430 nan 8.270 nan 0.000 0.428 213 D N 1.014 121.426 120.400 0.019 0.000 2.312 213 D HA -0.097 4.545 4.640 0.003 0.000 0.211 213 D C 1.088 177.435 176.300 0.078 0.000 0.964 213 D CA 1.333 55.371 54.000 0.063 0.000 0.877 213 D CB 0.367 41.189 40.800 0.035 0.000 0.924 213 D HN 0.575 nan 8.370 nan 0.000 0.515 214 S N -1.341 114.394 115.700 0.058 0.000 2.528 214 S HA -0.019 4.453 4.470 0.003 0.000 0.219 214 S C 1.702 176.470 174.600 0.280 0.000 0.985 214 S CA -0.155 58.108 58.200 0.104 0.000 0.914 214 S CB -0.543 62.692 63.200 0.057 0.000 0.776 214 S HN 0.385 nan 8.310 nan 0.000 0.526 215 Y N 1.135 121.484 120.300 0.082 0.000 2.529 215 Y HA 0.411 4.962 4.550 0.002 0.000 0.290 215 Y C 0.314 176.269 175.900 0.092 0.000 1.177 215 Y CA -0.367 57.800 58.100 0.111 0.000 1.305 215 Y CB 0.172 38.750 38.460 0.196 0.000 1.047 215 Y HN 0.263 nan 8.280 nan 0.000 0.522 216 I N 1.300 121.994 120.570 0.207 0.000 2.405 216 I HA 0.208 4.380 4.170 0.003 0.000 0.280 216 I C -0.987 175.092 176.117 -0.064 0.000 1.027 216 I CA -0.511 60.826 61.300 0.063 0.000 1.161 216 I CB 1.150 39.240 38.000 0.149 0.000 1.300 216 I HN -0.284 nan 8.210 nan 0.000 0.463 217 V N 5.721 125.527 119.914 -0.180 0.000 2.435 217 V HA 0.285 4.407 4.120 0.003 0.000 0.290 217 V C 0.185 176.104 176.094 -0.291 0.000 1.030 217 V CA -0.669 61.519 62.300 -0.187 0.000 0.881 217 V CB 1.949 33.676 31.823 -0.160 0.000 0.983 217 V HN 0.644 nan 8.190 nan 0.000 0.445 218 E N 2.729 122.790 120.200 -0.231 0.000 2.167 218 E HA 0.549 4.901 4.350 0.003 0.000 0.284 218 E C 0.212 176.654 176.600 -0.262 0.000 1.016 218 E CA -0.194 56.042 56.400 -0.273 0.000 0.817 218 E CB 1.454 31.038 29.700 -0.193 0.000 1.080 218 E HN 0.860 nan 8.360 nan 0.000 0.397 219 G N 2.355 110.952 108.800 -0.339 0.000 2.671 219 G HA2 0.143 4.105 3.960 0.003 0.000 0.275 219 G HA3 0.143 4.105 3.960 0.003 0.000 0.275 219 G C -0.058 174.652 174.900 -0.317 0.000 1.368 219 G CA -0.258 44.666 45.100 -0.294 0.000 1.044 219 G HN 0.699 nan 8.290 nan 0.000 0.543 220 D N -3.617 116.640 120.400 -0.239 0.000 2.503 220 D HA 0.107 4.749 4.640 0.003 0.000 0.218 220 D C 0.036 176.336 176.300 0.001 0.000 1.183 220 D CA -0.693 53.223 54.000 -0.139 0.000 0.827 220 D CB -0.044 40.737 40.800 -0.031 0.000 1.034 220 D HN 0.369 nan 8.370 nan 0.000 0.510 221 Y N -0.495 119.770 120.300 -0.059 0.000 4.937 221 Y HA -0.254 4.298 4.550 0.004 0.000 0.256 221 Y C 0.616 176.514 175.900 -0.003 0.000 0.944 221 Y CA 0.573 58.653 58.100 -0.034 0.000 1.947 221 Y CB -2.535 35.915 38.460 -0.016 0.000 1.429 221 Y HN 0.329 nan 8.280 nan 0.000 0.597 222 T N -3.710 110.905 114.554 0.102 0.000 2.936 222 T HA 0.420 4.772 4.350 0.003 0.000 0.282 222 T C 0.679 175.440 174.700 0.101 0.000 1.003 222 T CA -0.088 62.079 62.100 0.112 0.000 1.005 222 T CB 1.529 70.453 68.868 0.094 0.000 1.097 222 T HN 0.182 nan 8.240 nan 0.000 0.532 223 Y N 0.447 120.758 120.300 0.019 0.000 2.293 223 Y HA -0.039 4.513 4.550 0.003 0.000 0.291 223 Y C 1.944 177.847 175.900 0.005 0.000 1.137 223 Y CA 1.667 59.776 58.100 0.016 0.000 1.202 223 Y CB -0.256 38.227 38.460 0.038 0.000 0.990 223 Y HN 0.730 nan 8.280 nan 0.000 0.537 224 D N -0.524 119.907 120.400 0.051 0.000 2.110 224 D HA -0.166 4.476 4.640 0.003 0.000 0.202 224 D C 2.385 178.610 176.300 -0.124 0.000 0.975 224 D CA 1.803 55.773 54.000 -0.051 0.000 0.839 224 D CB -0.192 40.640 40.800 0.053 0.000 0.996 224 D HN 0.500 nan 8.370 nan 0.000 0.464 225 S N 0.839 116.488 115.700 -0.085 0.000 2.392 225 S HA -0.184 4.288 4.470 0.003 0.000 0.232 225 S C 2.267 176.765 174.600 -0.170 0.000 1.041 225 S CA 1.728 59.858 58.200 -0.116 0.000 1.026 225 S CB -1.198 61.933 63.200 -0.116 0.000 0.845 225 S HN 0.270 nan 8.310 nan 0.000 0.465 226 G N 1.781 110.461 108.800 -0.201 0.000 2.476 226 G HA2 -0.162 3.800 3.960 0.003 0.000 0.218 226 G HA3 -0.162 3.800 3.960 0.003 0.000 0.218 226 G C 1.439 176.179 174.900 -0.267 0.000 1.164 226 G CA 1.106 46.056 45.100 -0.250 0.000 0.768 226 G HN 0.572 nan 8.290 nan 0.000 0.560 227 I N 0.251 120.627 120.570 -0.323 0.000 2.252 227 I HA -0.100 4.071 4.170 0.003 0.000 0.245 227 I C 2.799 178.826 176.117 -0.151 0.000 1.102 227 I CA 0.900 62.050 61.300 -0.251 0.000 1.385 227 I CB -0.060 37.788 38.000 -0.254 0.000 1.064 227 I HN 0.098 nan 8.210 nan 0.000 0.414 228 E N 0.830 120.951 120.200 -0.131 0.000 2.058 228 E HA -0.232 4.120 4.350 0.003 0.000 0.194 228 E C 2.298 178.838 176.600 -0.101 0.000 0.997 228 E CA 1.590 57.934 56.400 -0.094 0.000 0.801 228 E CB -0.490 29.160 29.700 -0.083 0.000 0.746 228 E HN 0.497 nan 8.360 nan 0.000 0.450 229 A N 1.028 123.770 122.820 -0.130 0.000 1.972 229 A HA -0.150 4.172 4.320 0.003 0.000 0.219 229 A C 2.554 180.067 177.584 -0.119 0.000 1.169 229 A CA 1.750 53.707 52.037 -0.134 0.000 0.635 229 A CB -0.636 18.257 19.000 -0.180 0.000 0.810 229 A HN 0.171 nan 8.150 nan 0.000 0.446 230 V N -0.622 119.219 119.914 -0.122 0.000 2.427 230 V HA -0.250 3.872 4.120 0.003 0.000 0.248 230 V C 2.328 178.379 176.094 -0.071 0.000 1.051 230 V CA 2.065 64.305 62.300 -0.100 0.000 1.048 230 V CB -1.098 30.666 31.823 -0.098 0.000 0.666 230 V HN 0.719 nan 8.190 nan 0.000 0.456 231 E N 1.043 121.204 120.200 -0.065 0.000 2.033 231 E HA -0.298 4.054 4.350 0.003 0.000 0.199 231 E C 2.315 178.894 176.600 -0.035 0.000 1.011 231 E CA 1.895 58.269 56.400 -0.043 0.000 0.815 231 E CB -0.137 29.540 29.700 -0.039 0.000 0.755 231 E HN 0.606 nan 8.360 nan 0.000 0.451 232 K N 0.045 120.420 120.400 -0.042 0.000 2.020 232 K HA -0.187 4.134 4.320 0.003 0.000 0.212 232 K C 2.347 178.940 176.600 -0.012 0.000 1.050 232 K CA 1.757 58.029 56.287 -0.026 0.000 0.929 232 K CB -0.252 32.227 32.500 -0.035 0.000 0.714 232 K HN 0.195 nan 8.250 nan 0.000 0.443 233 L N 0.751 121.955 121.223 -0.031 0.000 2.141 233 L HA -0.160 4.182 4.340 0.003 0.000 0.209 233 L C 2.053 178.916 176.870 -0.012 0.000 1.094 233 L CA 0.852 55.677 54.840 -0.025 0.000 0.763 233 L CB -0.261 41.742 42.059 -0.093 0.000 0.908 233 L HN 0.164 nan 8.230 nan 0.000 0.437 234 L N -0.689 120.520 121.223 -0.022 0.000 2.622 234 L HA -0.117 4.225 4.340 0.003 0.000 0.233 234 L C 1.819 178.695 176.870 0.009 0.000 1.156 234 L CA 0.649 55.483 54.840 -0.009 0.000 0.866 234 L CB -0.260 41.789 42.059 -0.017 0.000 0.980 234 L HN 0.273 nan 8.230 nan 0.000 0.448 235 E N -1.048 119.161 120.200 0.015 0.000 2.460 235 E HA 0.023 4.375 4.350 0.003 0.000 0.200 235 E C 0.334 176.958 176.600 0.039 0.000 1.011 235 E CA -0.257 56.156 56.400 0.021 0.000 0.912 235 E CB 0.507 30.214 29.700 0.012 0.000 0.953 235 E HN 0.303 nan 8.360 nan 0.000 0.494 236 E N 1.102 121.341 120.200 0.064 0.000 2.438 236 E HA -0.097 4.255 4.350 0.003 0.000 0.261 236 E C 0.108 176.757 176.600 0.082 0.000 1.103 236 E CA 0.461 56.921 56.400 0.100 0.000 0.959 236 E CB 0.528 30.352 29.700 0.206 0.000 0.958 236 E HN 0.148 nan 8.360 nan 0.000 0.447 237 D N 0.818 121.262 120.400 0.073 0.000 2.081 237 D HA -0.140 4.502 4.640 0.003 0.000 0.194 237 D C 0.038 176.379 176.300 0.068 0.000 0.986 237 D CA 1.398 55.430 54.000 0.054 0.000 0.837 237 D CB 0.066 40.886 40.800 0.035 0.000 0.985 237 D HN 0.483 nan 8.370 nan 0.000 0.448 238 E N 1.244 121.497 120.200 0.088 0.000 2.105 238 E HA 0.275 4.627 4.350 0.003 0.000 0.285 238 E C -0.744 175.969 176.600 0.187 0.000 1.055 238 E CA -0.378 56.090 56.400 0.114 0.000 0.843 238 E CB 0.937 30.700 29.700 0.105 0.000 1.067 238 E HN 0.056 nan 8.360 nan 0.000 0.398 239 K N 4.046 124.524 120.400 0.129 0.000 2.218 239 K HA 0.210 4.532 4.320 0.003 0.000 0.276 239 K C -2.051 174.585 176.600 0.060 0.000 1.022 239 K CA -1.940 54.405 56.287 0.097 0.000 0.946 239 K CB 0.417 32.943 32.500 0.044 0.000 1.000 239 K HN 0.449 nan 8.250 nan 0.000 0.468 240 P HA -0.070 nan 4.420 nan 0.000 0.266 240 P C 0.163 177.423 177.300 -0.066 0.000 1.195 240 P CA 0.182 63.155 63.100 -0.212 0.000 0.768 240 P CB 0.566 31.973 31.700 -0.488 0.000 0.838 241 T N -1.069 113.491 114.554 0.010 0.000 3.069 241 T HA 0.524 4.876 4.350 0.003 0.000 0.252 241 T C 0.506 175.141 174.700 -0.108 0.000 1.053 241 T CA -0.084 62.059 62.100 0.072 0.000 0.964 241 T CB 0.127 69.178 68.868 0.305 0.000 1.005 241 T HN 0.647 nan 8.240 nan 0.000 0.532 242 A N 0.972 123.668 122.820 -0.206 0.000 2.605 242 A HA 0.745 5.067 4.320 0.003 0.000 0.294 242 A C -1.739 175.754 177.584 -0.152 0.000 1.062 242 A CA -1.006 50.843 52.037 -0.314 0.000 0.682 242 A CB 1.133 19.708 19.000 -0.708 0.000 1.278 242 A HN 0.375 nan 8.150 nan 0.000 0.410 243 I N 1.322 121.841 120.570 -0.085 0.000 2.571 243 I HA 0.378 4.550 4.170 0.003 0.000 0.289 243 I C -1.237 174.938 176.117 0.097 0.000 1.115 243 I CA -0.326 60.963 61.300 -0.018 0.000 1.045 243 I CB 1.979 39.932 38.000 -0.079 0.000 1.238 243 I HN 0.701 nan 8.210 nan 0.000 0.424 244 F N 7.579 127.534 119.950 0.008 0.000 2.397 244 F HA 0.739 5.269 4.527 0.004 0.000 0.331 244 F C -0.719 175.175 175.800 0.157 0.000 1.090 244 F CA -0.538 57.501 58.000 0.066 0.000 1.065 244 F CB 1.368 40.387 39.000 0.031 0.000 1.184 244 F HN 0.085 nan 8.300 nan 0.000 0.499 245 V N 5.186 124.733 119.914 -0.611 0.000 2.760 245 V HA 0.397 4.519 4.120 0.003 0.000 0.309 245 V C 0.589 176.306 176.094 -0.628 0.000 1.077 245 V CA -0.264 61.746 62.300 -0.483 0.000 0.910 245 V CB 1.291 32.963 31.823 -0.252 0.000 1.008 245 V HN 0.959 nan 8.190 nan 0.000 0.424 246 G N 2.408 110.971 108.800 -0.394 0.000 2.551 246 G HA2 0.210 4.172 3.960 0.003 0.000 0.216 246 G HA3 0.210 4.172 3.960 0.003 0.000 0.216 246 G C 0.564 175.410 174.900 -0.090 0.000 1.137 246 G CA 1.109 46.058 45.100 -0.252 0.000 0.798 246 G HN 0.818 nan 8.290 nan 0.000 0.536 247 T N -3.599 110.944 114.554 -0.019 0.000 2.896 247 T HA 0.401 4.753 4.350 0.003 0.000 0.297 247 T C 0.090 174.834 174.700 0.074 0.000 1.108 247 T CA -0.508 61.663 62.100 0.119 0.000 1.004 247 T CB 2.195 71.182 68.868 0.198 0.000 1.159 247 T HN -0.170 nan 8.240 nan 0.000 0.499 248 D N 0.500 120.968 120.400 0.114 0.000 2.158 248 D HA -0.127 4.515 4.640 0.003 0.000 0.197 248 D C 1.628 177.971 176.300 0.073 0.000 0.995 248 D CA 1.553 55.599 54.000 0.077 0.000 0.846 248 D CB 0.032 40.889 40.800 0.094 0.000 0.941 248 D HN 0.857 nan 8.370 nan 0.000 0.456 249 E N -0.059 120.205 120.200 0.108 0.000 2.047 249 E HA -0.112 4.240 4.350 0.003 0.000 0.191 249 E C 2.194 178.861 176.600 0.111 0.000 0.987 249 E CA 0.638 57.116 56.400 0.130 0.000 0.799 249 E CB 0.034 29.822 29.700 0.146 0.000 0.752 249 E HN 0.175 nan 8.360 nan 0.000 0.449 250 M N 0.192 119.818 119.600 0.043 0.000 2.202 250 M HA -0.153 4.329 4.480 0.003 0.000 0.262 250 M C 2.435 178.663 176.300 -0.121 0.000 1.063 250 M CA 1.380 56.642 55.300 -0.063 0.000 1.097 250 M CB -0.242 32.289 32.600 -0.116 0.000 1.382 250 M HN 0.203 nan 8.290 nan 0.000 0.413 251 A N 0.367 123.136 122.820 -0.086 0.000 1.930 251 A HA -0.098 4.224 4.320 0.003 0.000 0.217 251 A C 2.023 179.523 177.584 -0.139 0.000 1.175 251 A CA 1.207 53.177 52.037 -0.113 0.000 0.627 251 A CB -0.634 18.321 19.000 -0.076 0.000 0.815 251 A HN 0.346 nan 8.150 nan 0.000 0.443 252 L N 0.006 121.183 121.223 -0.077 0.000 2.079 252 L HA -0.127 4.214 4.340 0.003 0.000 0.210 252 L C 2.706 179.403 176.870 -0.288 0.000 1.081 252 L CA 1.889 56.651 54.840 -0.130 0.000 0.752 252 L CB -0.939 41.214 42.059 0.157 0.000 0.896 252 L HN 0.412 nan 8.230 nan 0.000 0.433 253 G N -1.440 107.134 108.800 -0.377 0.000 2.422 253 G HA2 -0.192 3.770 3.960 0.003 0.000 0.218 253 G HA3 -0.192 3.770 3.960 0.003 0.000 0.218 253 G C 1.607 176.266 174.900 -0.402 0.000 1.146 253 G CA 1.035 45.658 45.100 -0.794 0.000 0.769 253 G HN 0.281 nan 8.290 nan 0.000 0.547 254 V N 0.890 120.634 119.914 -0.284 0.000 2.379 254 V HA -0.066 4.056 4.120 0.003 0.000 0.245 254 V C 2.752 178.751 176.094 -0.159 0.000 1.044 254 V CA 1.223 63.404 62.300 -0.197 0.000 1.036 254 V CB -0.298 31.423 31.823 -0.170 0.000 0.664 254 V HN 0.375 nan 8.190 nan 0.000 0.453 255 I N -0.366 120.086 120.570 -0.197 0.000 2.226 255 I HA -0.302 3.870 4.170 0.003 0.000 0.245 255 I C 2.411 178.488 176.117 -0.065 0.000 1.100 255 I CA 1.953 63.164 61.300 -0.148 0.000 1.374 255 I CB -0.443 37.438 38.000 -0.199 0.000 1.057 255 I HN 0.416 nan 8.210 nan 0.000 0.413 256 H N -0.461 118.600 119.070 -0.014 0.000 2.395 256 H HA -0.045 4.512 4.556 0.001 0.000 0.299 256 H C 2.379 177.696 175.328 -0.018 0.000 1.070 256 H CA 0.710 56.769 56.048 0.018 0.000 1.356 256 H CB -0.181 29.643 29.762 0.102 0.000 1.401 256 H HN 0.366 nan 8.280 nan 0.000 0.524 257 G N 0.518 109.339 108.800 0.035 0.000 2.442 257 G HA2 -0.285 3.677 3.960 0.003 0.000 0.219 257 G HA3 -0.285 3.677 3.960 0.003 0.000 0.219 257 G C 1.852 176.753 174.900 0.002 0.000 1.141 257 G CA 0.780 45.876 45.100 -0.006 0.000 0.763 257 G HN 0.468 nan 8.290 nan 0.000 0.554 258 A N 0.320 123.138 122.820 -0.005 0.000 1.872 258 A HA -0.017 4.305 4.320 0.003 0.000 0.214 258 A C 2.327 179.925 177.584 0.023 0.000 1.187 258 A CA 1.784 53.820 52.037 -0.001 0.000 0.614 258 A CB -0.405 18.587 19.000 -0.014 0.000 0.826 258 A HN 0.427 nan 8.150 nan 0.000 0.442 259 Q N -0.227 119.602 119.800 0.050 0.000 2.124 259 Q HA -0.183 4.159 4.340 0.003 0.000 0.202 259 Q C 1.317 177.346 176.000 0.048 0.000 0.977 259 Q CA 1.439 57.278 55.803 0.061 0.000 0.850 259 Q CB -0.238 28.562 28.738 0.104 0.000 0.901 259 Q HN 0.592 nan 8.270 nan 0.000 0.429 260 D N 0.211 120.641 120.400 0.051 0.000 2.218 260 D HA -0.121 4.521 4.640 0.003 0.000 0.204 260 D C 1.274 177.586 176.300 0.020 0.000 0.976 260 D CA 0.869 54.888 54.000 0.032 0.000 0.853 260 D CB -0.023 40.797 40.800 0.032 0.000 0.939 260 D HN 0.118 nan 8.370 nan 0.000 0.481 261 R N -0.173 120.337 120.500 0.016 0.000 2.335 261 R HA 0.226 4.568 4.340 0.003 0.000 0.223 261 R C 1.283 177.591 176.300 0.013 0.000 0.940 261 R CA 0.376 56.482 56.100 0.010 0.000 1.086 261 R CB -0.145 30.157 30.300 0.004 0.000 1.073 261 R HN 0.187 nan 8.270 nan 0.000 0.504 262 G N 0.823 109.634 108.800 0.017 0.000 2.157 262 G HA2 -0.252 3.710 3.960 0.003 0.000 0.248 262 G HA3 -0.252 3.710 3.960 0.003 0.000 0.248 262 G C 0.034 174.946 174.900 0.019 0.000 0.979 262 G CA -0.224 44.886 45.100 0.018 0.000 0.650 262 G HN 0.251 nan 8.290 nan 0.000 0.529 263 L N 1.121 122.355 121.223 0.019 0.000 2.305 263 L HA 0.353 4.695 4.340 0.003 0.000 0.281 263 L C 0.669 177.553 176.870 0.025 0.000 1.085 263 L CA -0.840 54.012 54.840 0.020 0.000 0.813 263 L CB 1.139 43.206 42.059 0.013 0.000 1.157 263 L HN 0.245 nan 8.230 nan 0.000 0.436 264 N N 2.207 120.923 118.700 0.027 0.000 2.458 264 N HA 0.066 4.808 4.740 0.003 0.000 0.270 264 N C 0.564 176.092 175.510 0.030 0.000 1.102 264 N CA -0.140 52.928 53.050 0.030 0.000 0.967 264 N CB 1.978 40.484 38.487 0.031 0.000 1.078 264 N HN 0.388 nan 8.380 nan 0.000 0.471 265 V N 6.067 125.999 119.914 0.030 0.000 2.255 265 V HA -0.069 4.053 4.120 0.003 0.000 0.243 265 V C -0.900 175.212 176.094 0.029 0.000 1.038 265 V CA 1.382 63.695 62.300 0.022 0.000 1.008 265 V CB -0.875 30.957 31.823 0.015 0.000 0.645 265 V HN 0.667 nan 8.190 nan 0.000 0.449 266 P HA -0.144 nan 4.420 nan 0.000 0.212 266 P C 1.092 178.430 177.300 0.062 0.000 1.178 266 P CA 1.719 64.851 63.100 0.053 0.000 0.915 266 P CB -0.225 31.507 31.700 0.053 0.000 0.788 267 N N -0.612 118.119 118.700 0.052 0.000 2.216 267 N HA -0.091 4.651 4.740 0.003 0.000 0.183 267 N C 1.232 176.778 175.510 0.059 0.000 1.017 267 N CA 1.157 54.239 53.050 0.054 0.000 0.861 267 N CB -0.663 37.848 38.487 0.040 0.000 0.986 267 N HN 0.256 nan 8.380 nan 0.000 0.428 268 D N -0.225 120.204 120.400 0.049 0.000 2.366 268 D HA 0.101 4.743 4.640 0.003 0.000 0.205 268 D C 0.005 176.336 176.300 0.052 0.000 1.022 268 D CA 0.154 54.183 54.000 0.048 0.000 0.868 268 D CB 0.907 41.726 40.800 0.032 0.000 0.953 268 D HN 0.070 nan 8.370 nan 0.000 0.514 269 L N 1.080 122.327 121.223 0.041 0.000 2.830 269 L HA 0.227 4.569 4.340 0.003 0.000 0.259 269 L C -1.363 175.495 176.870 -0.021 0.000 0.943 269 L CA -0.338 54.502 54.840 0.001 0.000 0.997 269 L CB 1.931 43.979 42.059 -0.018 0.000 1.427 269 L HN -0.302 nan 8.230 nan 0.000 0.456 270 E N 4.999 125.151 120.200 -0.080 0.000 2.266 270 E HA 0.642 4.994 4.350 0.003 0.000 0.277 270 E C -0.924 175.632 176.600 -0.073 0.000 1.018 270 E CA -0.493 55.868 56.400 -0.066 0.000 0.840 270 E CB 2.002 31.649 29.700 -0.088 0.000 1.082 270 E HN 0.518 nan 8.360 nan 0.000 0.395 271 I N 3.457 124.016 120.570 -0.018 0.000 2.647 271 I HA 0.461 4.633 4.170 0.003 0.000 0.295 271 I C -0.601 175.538 176.117 0.037 0.000 1.078 271 I CA -0.670 60.627 61.300 -0.005 0.000 1.048 271 I CB 1.677 39.659 38.000 -0.030 0.000 1.239 271 I HN 0.354 nan 8.210 nan 0.000 0.421 272 I N 3.070 123.693 120.570 0.088 0.000 2.769 272 I HA 0.622 4.793 4.170 0.003 0.000 0.298 272 I C 0.089 176.290 176.117 0.140 0.000 1.128 272 I CA -0.393 60.984 61.300 0.128 0.000 1.031 272 I CB 2.433 40.556 38.000 0.205 0.000 1.235 272 I HN 0.688 nan 8.210 nan 0.000 0.423 273 G N 3.095 111.951 108.800 0.093 0.000 3.251 273 G HA2 0.745 4.706 3.960 0.003 0.000 0.248 273 G HA3 0.745 4.706 3.960 0.003 0.000 0.248 273 G C -1.888 173.118 174.900 0.177 0.000 1.320 273 G CA -0.337 44.799 45.100 0.060 0.000 0.982 273 G HN 0.356 nan 8.290 nan 0.000 0.575 274 F N -0.299 119.646 119.950 -0.008 0.000 2.650 274 F HA 0.431 4.959 4.527 0.002 0.000 0.320 274 F C -0.490 175.310 175.800 0.001 0.000 1.091 274 F CA -0.148 57.873 58.000 0.034 0.000 0.962 274 F CB 1.906 40.942 39.000 0.059 0.000 1.363 274 F HN 0.628 nan 8.300 nan 0.000 0.482 275 D N 1.023 121.485 120.400 0.104 0.000 10.072 275 D HA -0.326 4.316 4.640 0.003 0.000 0.345 275 D C -0.918 175.342 176.300 -0.066 0.000 2.868 275 D CA 0.747 54.704 54.000 -0.072 0.000 2.275 275 D CB -0.146 40.610 40.800 -0.074 0.000 1.073 275 D HN 0.549 nan 8.370 nan 0.000 1.008 276 N N 0.008 118.677 118.700 -0.052 0.000 2.757 276 N HA 0.175 4.917 4.740 0.003 0.000 0.296 276 N C -0.811 174.745 175.510 0.077 0.000 1.874 276 N CA -0.077 52.964 53.050 -0.015 0.000 0.885 276 N CB 0.415 38.870 38.487 -0.053 0.000 1.242 276 N HN 0.467 nan 8.380 nan 0.000 0.488 277 T N -1.826 112.810 114.554 0.137 0.000 2.813 277 T HA 0.109 4.460 4.350 0.003 0.000 0.297 277 T C 1.678 176.430 174.700 0.086 0.000 1.036 277 T CA -0.485 61.719 62.100 0.175 0.000 1.044 277 T CB 0.944 69.926 68.868 0.190 0.000 0.993 277 T HN 0.502 nan 8.240 nan 0.000 0.535 278 R N 0.797 121.333 120.500 0.060 0.000 2.139 278 R HA -0.083 4.259 4.340 0.003 0.000 0.243 278 R C 2.048 178.369 176.300 0.036 0.000 1.145 278 R CA 1.528 57.649 56.100 0.035 0.000 0.976 278 R CB -0.908 29.401 30.300 0.015 0.000 0.866 278 R HN 0.678 nan 8.270 nan 0.000 0.449 279 L N 1.996 123.246 121.223 0.044 0.000 2.201 279 L HA -0.100 4.241 4.340 0.003 0.000 0.212 279 L C 2.793 179.690 176.870 0.046 0.000 1.105 279 L CA 1.456 56.324 54.840 0.047 0.000 0.775 279 L CB -0.583 41.511 42.059 0.059 0.000 0.913 279 L HN 0.451 nan 8.230 nan 0.000 0.440 280 S N -0.683 115.043 115.700 0.044 0.000 2.419 280 S HA -0.163 4.309 4.470 0.003 0.000 0.235 280 S C 1.673 176.288 174.600 0.025 0.000 1.019 280 S CA 1.561 59.779 58.200 0.029 0.000 0.982 280 S CB -0.740 62.471 63.200 0.018 0.000 0.789 280 S HN 0.557 nan 8.310 nan 0.000 0.490 281 T N -1.488 113.083 114.554 0.028 0.000 3.145 281 T HA 0.458 4.809 4.350 0.003 0.000 0.255 281 T C 0.659 175.378 174.700 0.032 0.000 1.039 281 T CA -0.337 61.779 62.100 0.027 0.000 0.928 281 T CB -0.317 68.564 68.868 0.022 0.000 1.029 281 T HN 0.375 nan 8.240 nan 0.000 0.554 282 M N 1.920 121.543 119.600 0.039 0.000 2.869 282 M HA 0.377 4.859 4.480 0.003 0.000 0.353 282 M C -1.074 175.269 176.300 0.072 0.000 1.224 282 M CA -0.282 55.045 55.300 0.044 0.000 0.917 282 M CB 0.856 33.477 32.600 0.034 0.000 1.322 282 M HN 0.078 nan 8.290 nan 0.000 0.516 283 V N -1.871 118.089 119.914 0.077 0.000 3.130 283 V HA 0.538 4.660 4.120 0.003 0.000 0.310 283 V C 0.488 176.637 176.094 0.092 0.000 1.158 283 V CA -1.077 61.295 62.300 0.120 0.000 1.029 283 V CB 2.330 34.193 31.823 0.067 0.000 1.057 283 V HN 0.153 nan 8.190 nan 0.000 0.436 284 R N 0.971 121.539 120.500 0.114 0.000 2.055 284 R HA 0.205 4.547 4.340 0.003 0.000 0.221 284 R C -1.775 174.560 176.300 0.058 0.000 1.154 284 R CA 0.276 56.422 56.100 0.077 0.000 0.975 284 R CB -1.538 28.804 30.300 0.069 0.000 0.869 284 R HN 0.557 nan 8.270 nan 0.000 0.437 285 P HA -0.000 nan 4.420 nan 0.000 0.254 285 P C -0.698 176.624 177.300 0.036 0.000 1.186 285 P CA 0.424 63.550 63.100 0.043 0.000 0.868 285 P CB -0.123 31.599 31.700 0.037 0.000 0.856 286 Q N 1.862 121.684 119.800 0.037 0.000 2.337 286 Q HA 0.126 4.468 4.340 0.003 0.000 0.270 286 Q C 0.023 176.037 176.000 0.023 0.000 1.002 286 Q CA -0.473 55.348 55.803 0.031 0.000 0.888 286 Q CB 0.455 29.212 28.738 0.031 0.000 1.222 286 Q HN 0.357 nan 8.270 nan 0.000 0.400 287 L N 3.432 124.662 121.223 0.011 0.000 2.361 287 L HA 0.134 4.476 4.340 0.003 0.000 0.278 287 L C 0.069 176.931 176.870 -0.012 0.000 1.113 287 L CA 0.414 55.254 54.840 0.000 0.000 0.849 287 L CB 0.866 42.921 42.059 -0.006 0.000 1.155 287 L HN 0.645 nan 8.230 nan 0.000 0.452 288 T N 2.383 116.929 114.554 -0.014 0.000 2.897 288 T HA 0.646 4.998 4.350 0.003 0.000 0.294 288 T C -0.010 174.622 174.700 -0.113 0.000 1.004 288 T CA 0.098 62.152 62.100 -0.076 0.000 1.106 288 T CB 0.876 69.701 68.868 -0.072 0.000 0.949 288 T HN 0.968 nan 8.240 nan 0.000 0.520 289 S N 1.961 117.546 115.700 -0.191 0.000 2.587 289 S HA 0.477 4.948 4.470 0.003 0.000 0.269 289 S C -1.351 173.090 174.600 -0.266 0.000 1.154 289 S CA -0.914 57.187 58.200 -0.165 0.000 0.824 289 S CB 1.174 64.325 63.200 -0.082 0.000 1.118 289 S HN 0.819 nan 8.310 nan 0.000 0.462 290 V N 2.804 122.499 119.914 -0.365 0.000 2.432 290 V HA 0.420 4.541 4.120 0.003 0.000 0.275 290 V C -0.172 175.656 176.094 -0.442 0.000 1.043 290 V CA -0.465 61.514 62.300 -0.534 0.000 0.925 290 V CB 1.178 32.334 31.823 -1.112 0.000 0.985 290 V HN 0.710 nan 8.190 nan 0.000 0.466 291 V N 5.898 125.643 119.914 -0.281 0.000 2.364 291 V HA 0.307 4.429 4.120 0.003 0.000 0.272 291 V C 0.279 176.280 176.094 -0.154 0.000 1.036 291 V CA -0.621 61.568 62.300 -0.185 0.000 0.880 291 V CB 0.791 32.545 31.823 -0.114 0.000 0.991 291 V HN 0.867 nan 8.190 nan 0.000 0.460 292 Q N 6.180 125.877 119.800 -0.172 0.000 2.299 292 Q HA 0.320 4.662 4.340 0.003 0.000 0.246 292 Q C -2.253 173.695 176.000 -0.086 0.000 0.935 292 Q CA -1.585 54.140 55.803 -0.131 0.000 0.887 292 Q CB 1.419 30.050 28.738 -0.177 0.000 1.223 292 Q HN 0.519 nan 8.270 nan 0.000 0.439 293 P HA 0.154 nan 4.420 nan 0.000 0.273 293 P C -0.115 177.190 177.300 0.008 0.000 1.531 293 P CA -0.139 62.954 63.100 -0.011 0.000 1.027 293 P CB 0.641 32.338 31.700 -0.005 0.000 1.387 294 M N 1.350 120.966 119.600 0.025 0.000 2.394 294 M HA -0.033 4.449 4.480 0.003 0.000 0.266 294 M C 1.802 178.135 176.300 0.056 0.000 1.098 294 M CA 0.854 56.166 55.300 0.020 0.000 1.149 294 M CB -0.987 31.629 32.600 0.028 0.000 1.369 294 M HN 0.220 nan 8.290 nan 0.000 0.450 295 Y N 2.418 122.715 120.300 -0.005 0.000 2.128 295 Y HA -0.278 4.274 4.550 0.003 0.000 0.284 295 Y C 1.856 177.749 175.900 -0.011 0.000 1.154 295 Y CA 2.056 60.155 58.100 -0.002 0.000 1.149 295 Y CB -0.175 38.282 38.460 -0.005 0.000 0.976 295 Y HN 0.226 nan 8.280 nan 0.000 0.505 296 D N 0.193 120.673 120.400 0.134 0.000 2.144 296 D HA -0.180 4.462 4.640 0.003 0.000 0.199 296 D C 2.289 178.565 176.300 -0.039 0.000 0.984 296 D CA 1.636 55.666 54.000 0.051 0.000 0.834 296 D CB -0.322 40.524 40.800 0.077 0.000 0.955 296 D HN 0.464 nan 8.370 nan 0.000 0.465 297 I N 0.532 121.083 120.570 -0.031 0.000 2.394 297 I HA -0.139 4.033 4.170 0.003 0.000 0.251 297 I C 2.333 178.419 176.117 -0.052 0.000 1.136 297 I CA 1.189 62.470 61.300 -0.033 0.000 1.425 297 I CB -0.173 37.811 38.000 -0.026 0.000 1.079 297 I HN 0.027 nan 8.210 nan 0.000 0.425 298 G N 0.025 108.767 108.800 -0.096 0.000 2.426 298 G HA2 -0.062 3.900 3.960 0.003 0.000 0.214 298 G HA3 -0.062 3.900 3.960 0.003 0.000 0.214 298 G C 1.842 176.644 174.900 -0.164 0.000 1.156 298 G CA 0.644 45.676 45.100 -0.113 0.000 0.802 298 G HN 0.441 nan 8.290 nan 0.000 0.534 299 A N 0.532 123.196 122.820 -0.260 0.000 1.845 299 A HA 0.024 4.346 4.320 0.003 0.000 0.215 299 A C 2.566 180.074 177.584 -0.126 0.000 1.195 299 A CA 1.926 53.812 52.037 -0.251 0.000 0.616 299 A CB -0.926 17.901 19.000 -0.288 0.000 0.832 299 A HN 0.233 nan 8.150 nan 0.000 0.443 300 V N 0.004 119.874 119.914 -0.073 0.000 2.392 300 V HA -0.261 3.860 4.120 0.003 0.000 0.249 300 V C 3.035 179.129 176.094 -0.000 0.000 1.059 300 V CA 1.891 64.180 62.300 -0.019 0.000 1.051 300 V CB -1.319 30.502 31.823 -0.003 0.000 0.658 300 V HN 0.657 nan 8.190 nan 0.000 0.455 301 A N -0.185 122.626 122.820 -0.015 0.000 1.849 301 A HA -0.347 3.974 4.320 0.003 0.000 0.217 301 A C 2.197 179.791 177.584 0.017 0.000 1.202 301 A CA 2.758 54.797 52.037 0.003 0.000 0.629 301 A CB -0.680 18.317 19.000 -0.005 0.000 0.834 301 A HN 0.480 nan 8.150 nan 0.000 0.447 302 M N -0.173 119.420 119.600 -0.012 0.000 2.106 302 M HA -0.167 4.315 4.480 0.003 0.000 0.259 302 M C 2.044 178.389 176.300 0.075 0.000 1.068 302 M CA 1.793 57.100 55.300 0.012 0.000 1.100 302 M CB -0.504 32.056 32.600 -0.067 0.000 1.351 302 M HN 0.418 nan 8.290 nan 0.000 0.404 303 R N -0.714 119.814 120.500 0.047 0.000 2.073 303 R HA -0.142 4.200 4.340 0.003 0.000 0.234 303 R C 2.120 178.529 176.300 0.182 0.000 1.134 303 R CA 1.624 57.813 56.100 0.148 0.000 0.952 303 R CB -0.979 29.384 30.300 0.105 0.000 0.850 303 R HN 0.363 nan 8.270 nan 0.000 0.433 304 L N 1.287 122.592 121.223 0.137 0.000 1.944 304 L HA -0.221 4.121 4.340 0.003 0.000 0.218 304 L C 2.156 179.169 176.870 0.238 0.000 1.075 304 L CA 1.620 56.568 54.840 0.180 0.000 0.767 304 L CB -1.040 41.091 42.059 0.120 0.000 0.890 304 L HN 0.154 nan 8.230 nan 0.000 0.434 305 L N -0.717 120.582 121.223 0.126 0.000 2.143 305 L HA -0.393 3.948 4.340 0.003 0.000 0.231 305 L C 2.351 179.356 176.870 0.224 0.000 1.106 305 L CA 2.915 57.824 54.840 0.115 0.000 0.827 305 L CB -1.506 40.602 42.059 0.082 0.000 0.915 305 L HN 0.508 nan 8.230 nan 0.000 0.448 306 T N -0.700 114.004 114.554 0.250 0.000 2.708 306 T HA -0.211 4.141 4.350 0.003 0.000 0.266 306 T C 1.790 176.624 174.700 0.224 0.000 1.037 306 T CA 1.796 64.068 62.100 0.288 0.000 1.146 306 T CB -0.229 68.892 68.868 0.421 0.000 0.865 306 T HN 0.382 nan 8.240 nan 0.000 0.435 307 K N -0.320 120.209 120.400 0.216 0.000 2.442 307 K HA -0.066 4.256 4.320 0.003 0.000 0.198 307 K C 1.555 178.202 176.600 0.079 0.000 1.044 307 K CA 0.943 57.309 56.287 0.131 0.000 0.948 307 K CB -0.066 32.502 32.500 0.113 0.000 0.762 307 K HN 0.446 nan 8.250 nan 0.000 0.472 308 Y N -0.207 120.125 120.300 0.053 0.000 2.314 308 Y HA 0.075 4.627 4.550 0.003 0.000 0.294 308 Y C 2.032 177.948 175.900 0.027 0.000 1.139 308 Y CA 0.650 58.771 58.100 0.036 0.000 1.162 308 Y CB 0.072 38.554 38.460 0.036 0.000 1.121 308 Y HN -0.093 nan 8.280 nan 0.000 0.529 309 M N -0.010 119.710 119.600 0.201 0.000 2.446 309 M HA -0.193 4.289 4.480 0.003 0.000 0.263 309 M C 0.636 176.970 176.300 0.058 0.000 1.066 309 M CA 1.294 56.653 55.300 0.098 0.000 1.087 309 M CB -0.273 32.359 32.600 0.054 0.000 1.406 309 M HN 0.231 nan 8.290 nan 0.000 0.459 310 N N 0.688 119.427 118.700 0.065 0.000 2.282 310 N HA 0.077 4.819 4.740 0.003 0.000 0.185 310 N C -0.691 174.821 175.510 0.003 0.000 1.099 310 N CA 0.265 53.334 53.050 0.032 0.000 0.878 310 N CB 0.406 38.916 38.487 0.038 0.000 0.993 310 N HN 0.169 nan 8.380 nan 0.000 0.481 311 K N 0.816 121.207 120.400 -0.015 0.000 4.766 311 K HA -0.151 4.171 4.320 0.003 0.000 0.384 311 K C -0.923 175.627 176.600 -0.083 0.000 1.097 311 K CA 0.514 56.764 56.287 -0.062 0.000 1.147 311 K CB -1.483 30.997 32.500 -0.032 0.000 1.603 311 K HN 0.367 nan 8.250 nan 0.000 0.421 312 E N -1.017 119.102 120.200 -0.134 0.000 2.421 312 E HA 0.402 4.753 4.350 0.003 0.000 0.265 312 E C 0.479 176.990 176.600 -0.149 0.000 0.990 312 E CA -0.727 55.609 56.400 -0.106 0.000 0.874 312 E CB 0.874 30.539 29.700 -0.059 0.000 1.646 312 E HN 0.316 nan 8.360 nan 0.000 0.451 313 T N -1.607 112.891 114.554 -0.093 0.000 4.593 313 T HA 0.410 4.761 4.350 0.003 0.000 0.269 313 T C 0.650 175.307 174.700 -0.071 0.000 0.942 313 T CA -0.052 62.000 62.100 -0.081 0.000 1.517 313 T CB -0.287 68.555 68.868 -0.043 0.000 2.123 313 T HN 0.462 nan 8.240 nan 0.000 0.377 314 V N 1.222 121.118 119.914 -0.029 0.000 3.734 314 V HA -0.156 3.966 4.120 0.003 0.000 0.532 314 V C -0.127 175.974 176.094 0.011 0.000 0.682 314 V CA 0.421 62.720 62.300 -0.001 0.000 2.093 314 V CB -1.160 30.673 31.823 0.016 0.000 2.495 314 V HN 1.311 nan 8.190 nan 0.000 0.517 315 D N 1.076 121.498 120.400 0.035 0.000 2.225 315 D HA 0.599 5.241 4.640 0.003 0.000 0.248 315 D C 0.292 176.650 176.300 0.097 0.000 1.096 315 D CA 0.336 54.370 54.000 0.056 0.000 0.863 315 D CB 1.667 42.494 40.800 0.046 0.000 1.156 315 D HN 1.186 nan 8.370 nan 0.000 0.450 316 S N 2.729 118.512 115.700 0.139 0.000 2.521 316 S HA 0.522 4.994 4.470 0.003 0.000 0.278 316 S C 1.005 175.675 174.600 0.116 0.000 1.140 316 S CA 0.392 58.705 58.200 0.189 0.000 1.028 316 S CB 0.623 64.027 63.200 0.339 0.000 1.203 316 S HN 0.660 nan 8.310 nan 0.000 0.491 317 S N 0.477 116.233 115.700 0.094 0.000 4.151 317 S HA -0.266 4.206 4.470 0.003 0.000 0.533 317 S C 0.809 175.449 174.600 0.065 0.000 1.753 317 S CA 1.980 60.221 58.200 0.069 0.000 4.124 317 S CB -2.089 61.153 63.200 0.071 0.000 0.941 317 S HN 0.784 nan 8.310 nan 0.000 0.454 318 I N 2.808 123.416 120.570 0.064 0.000 2.848 318 I HA 0.071 4.243 4.170 0.003 0.000 0.274 318 I C -0.455 175.692 176.117 0.050 0.000 1.049 318 I CA 0.037 61.370 61.300 0.055 0.000 2.038 318 I CB -0.500 37.529 38.000 0.048 0.000 1.403 318 I HN 0.067 nan 8.210 nan 0.000 0.847 319 V N 3.377 123.321 119.914 0.051 0.000 2.368 319 V HA 0.202 4.323 4.120 0.003 0.000 0.266 319 V C 0.161 176.272 176.094 0.028 0.000 1.045 319 V CA -0.406 61.918 62.300 0.040 0.000 0.899 319 V CB 0.779 32.628 31.823 0.043 0.000 1.006 319 V HN 0.463 nan 8.190 nan 0.000 0.470 320 Q N 5.649 125.459 119.800 0.018 0.000 2.327 320 Q HA 0.584 4.926 4.340 0.003 0.000 0.270 320 Q C -1.022 174.972 176.000 -0.009 0.000 1.022 320 Q CA -0.554 55.252 55.803 0.004 0.000 0.773 320 Q CB 2.588 31.334 28.738 0.014 0.000 1.251 320 Q HN 0.605 nan 8.270 nan 0.000 0.457 321 L N 3.221 124.431 121.223 -0.021 0.000 2.439 321 L HA 0.532 4.874 4.340 0.003 0.000 0.259 321 L C -1.858 174.983 176.870 -0.048 0.000 1.129 321 L CA -2.117 52.705 54.840 -0.031 0.000 0.803 321 L CB 0.128 42.170 42.059 -0.028 0.000 1.161 321 L HN 0.337 nan 8.230 nan 0.000 0.462 322 P HA 0.131 nan 4.420 nan 0.000 0.274 322 P C -1.312 175.891 177.300 -0.162 0.000 1.237 322 P CA 0.012 63.005 63.100 -0.179 0.000 0.793 322 P CB 0.649 32.243 31.700 -0.176 0.000 0.977 323 H N 0.359 119.381 119.070 -0.080 0.000 2.812 323 H HA 0.739 5.297 4.556 0.004 0.000 0.355 323 H C -0.098 175.176 175.328 -0.090 0.000 1.207 323 H CA -0.958 55.024 56.048 -0.109 0.000 1.217 323 H CB 2.054 31.729 29.762 -0.145 0.000 1.874 323 H HN 0.530 nan 8.280 nan 0.000 0.581 324 R N 0.247 120.769 120.500 0.037 0.000 2.870 324 R HA 0.668 5.010 4.340 0.003 0.000 0.262 324 R C -1.475 174.813 176.300 -0.020 0.000 1.112 324 R CA -0.997 55.117 56.100 0.024 0.000 0.976 324 R CB 1.327 31.614 30.300 -0.022 0.000 1.261 324 R HN 0.498 nan 8.270 nan 0.000 0.453 325 I N 0.701 121.218 120.570 -0.088 0.000 2.466 325 I HA 0.242 4.414 4.170 0.003 0.000 0.289 325 I C -0.853 175.035 176.117 -0.382 0.000 1.026 325 I CA -0.932 60.159 61.300 -0.347 0.000 1.078 325 I CB 2.218 39.858 38.000 -0.599 0.000 1.249 325 I HN 0.609 nan 8.210 nan 0.000 0.429 326 E N 6.058 126.058 120.200 -0.334 0.000 2.044 326 E HA 0.323 4.674 4.350 0.003 0.000 0.282 326 E C -1.341 175.101 176.600 -0.263 0.000 1.031 326 E CA -0.256 56.032 56.400 -0.187 0.000 0.824 326 E CB 0.273 29.912 29.700 -0.101 0.000 1.076 326 E HN 0.178 nan 8.360 nan 0.000 0.395 327 F N 4.120 124.072 119.950 0.004 0.000 2.438 327 F HA 0.394 4.923 4.527 0.002 0.000 0.356 327 F C 1.299 177.106 175.800 0.011 0.000 1.099 327 F CA -0.002 58.004 58.000 0.010 0.000 1.185 327 F CB 0.826 39.834 39.000 0.012 0.000 1.115 327 F HN 0.351 nan 8.300 nan 0.000 0.526 328 R N 1.281 121.868 120.500 0.145 0.000 3.474 328 R HA 0.320 4.662 4.340 0.003 0.000 0.224 328 R C 0.207 176.564 176.300 0.096 0.000 1.554 328 R CA -0.755 55.398 56.100 0.089 0.000 0.952 328 R CB 0.370 30.694 30.300 0.041 0.000 1.691 328 R HN 0.325 nan 8.270 nan 0.000 0.512 329 Q N 0.156 119.996 119.800 0.066 0.000 2.282 329 Q HA 0.084 4.426 4.340 0.003 0.000 0.206 329 Q C 1.211 177.248 176.000 0.061 0.000 0.878 329 Q CA 0.360 56.201 55.803 0.064 0.000 0.944 329 Q CB 0.828 29.596 28.738 0.050 0.000 1.100 329 Q HN 0.528 nan 8.270 nan 0.000 0.509 330 S N -1.277 114.456 115.700 0.056 0.000 2.558 330 S HA 0.034 4.506 4.470 0.003 0.000 0.217 330 S C 1.010 175.646 174.600 0.060 0.000 0.975 330 S CA 0.157 58.383 58.200 0.044 0.000 0.912 330 S CB -0.281 62.932 63.200 0.022 0.000 0.776 330 S HN 0.300 nan 8.310 nan 0.000 0.526 331 T N -0.783 113.830 114.554 0.098 0.000 2.945 331 T HA 0.553 4.905 4.350 0.003 0.000 0.286 331 T C -0.379 174.391 174.700 0.117 0.000 1.025 331 T CA -0.946 61.230 62.100 0.128 0.000 1.039 331 T CB 1.700 70.693 68.868 0.209 0.000 1.068 331 T HN 0.088 nan 8.240 nan 0.000 0.497 332 K N 0.000 120.467 120.400 0.112 0.000 2.780 332 K HA 0.000 4.322 4.320 0.003 0.000 0.191 332 K CA 0.000 56.335 56.287 0.080 0.000 0.838 332 K CB 0.000 32.548 32.500 0.080 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543