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 1xmu_1_A DATA FIRST_RESID 155 DATA SEQUENCE RFGVNTENED HLAKELEDLN KWGLNIFNVA GYSHNRPLTX IMYAIFQERD DATA SEQUENCE LLKTFRISSD TFITYMMTLE DHYHSDVAYH NSLHAADVAQ STHVLLSTPA DATA SEQUENCE LDAVFTDLEI LAAIFAAAIH DVDHPGVSNQ FLINTNSELA LMYNDESVLE DATA SEQUENCE NHHLAVGFKL LQEEHCDIFM NLTKKQRQTL RKMVIDMVLA TDMSKHMSLL DATA SEQUENCE ADLKTMVETK KVTSSGVLLL DNYTDRIQVL RNMVHCADLS NPTKSLELYR DATA SEQUENCE QWTDRIMEEF FQQGDKERER GMEISPMXDK HTASVEKSQV GFIDYIVHPL DATA SEQUENCE WETWADLVQP DAQDILDTLE DNRNWYQSMI P 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 155 R HA 0.000 nan 4.340 nan 0.000 0.208 155 R C 0.000 176.139 176.300 -0.269 0.000 0.893 155 R CA 0.000 56.002 56.100 -0.163 0.000 0.921 155 R CB 0.000 30.144 30.300 -0.259 0.000 0.687 156 F N 0.999 120.948 119.950 -0.001 0.000 2.569 156 F HA 0.260 4.786 4.527 -0.002 0.000 0.295 156 F C 1.536 177.378 175.800 0.071 0.000 1.115 156 F CA 1.316 59.333 58.000 0.028 0.000 1.450 156 F CB 0.298 39.323 39.000 0.043 0.000 1.107 156 F HN 0.384 nan 8.300 nan 0.000 0.563 157 G N 1.066 109.996 108.800 0.216 0.000 2.198 157 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.260 157 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.260 157 G C 0.103 175.161 174.900 0.263 0.000 1.025 157 G CA 0.114 45.312 45.100 0.164 0.000 0.769 157 G HN 0.145 nan 8.290 nan 0.000 0.507 158 V N 1.356 121.437 119.914 0.279 0.000 2.475 158 V HA 0.034 4.153 4.120 -0.002 0.000 0.292 158 V C 1.216 177.420 176.094 0.184 0.000 1.003 158 V CA -0.488 61.949 62.300 0.228 0.000 1.120 158 V CB 0.155 32.048 31.823 0.117 0.000 0.937 158 V HN 0.481 nan 8.190 nan 0.000 0.476 159 N N 3.752 122.593 118.700 0.234 0.000 2.283 159 N HA -0.042 4.697 4.740 -0.002 0.000 0.236 159 N C 1.471 177.035 175.510 0.090 0.000 1.252 159 N CA 0.409 53.567 53.050 0.180 0.000 0.856 159 N CB 0.617 39.227 38.487 0.204 0.000 1.099 159 N HN 0.697 nan 8.380 nan 0.000 0.444 160 T N 1.325 115.919 114.554 0.068 0.000 2.977 160 T HA -0.118 4.231 4.350 -0.002 0.000 0.271 160 T C 1.218 175.925 174.700 0.012 0.000 1.105 160 T CA 1.225 63.344 62.100 0.032 0.000 1.116 160 T CB 0.016 68.900 68.868 0.027 0.000 0.878 160 T HN 0.533 nan 8.240 nan 0.000 0.509 161 E N 1.032 121.254 120.200 0.036 0.000 2.250 161 E HA 0.026 4.375 4.350 -0.002 0.000 0.192 161 E C 1.639 178.272 176.600 0.056 0.000 0.986 161 E CA 0.460 56.885 56.400 0.041 0.000 0.849 161 E CB 0.062 29.807 29.700 0.074 0.000 0.797 161 E HN 0.362 nan 8.360 nan 0.000 0.482 162 N N 1.188 119.912 118.700 0.040 0.000 2.299 162 N HA -0.093 4.646 4.740 -0.002 0.000 0.187 162 N C 1.397 176.839 175.510 -0.114 0.000 1.099 162 N CA 0.543 53.587 53.050 -0.010 0.000 0.867 162 N CB 0.082 38.602 38.487 0.054 0.000 0.974 162 N HN 0.206 nan 8.380 nan 0.000 0.477 163 E N 2.181 122.333 120.200 -0.079 0.000 2.103 163 E HA -0.263 4.086 4.350 -0.002 0.000 0.229 163 E C 0.527 177.046 176.600 -0.136 0.000 1.061 163 E CA 1.816 58.165 56.400 -0.084 0.000 0.916 163 E CB -0.883 28.777 29.700 -0.066 0.000 0.806 163 E HN 0.250 nan 8.360 nan 0.000 0.489 164 D N -0.340 119.933 120.400 -0.212 0.000 2.289 164 D HA -0.051 4.588 4.640 -0.002 0.000 0.207 164 D C 1.995 178.125 176.300 -0.284 0.000 0.966 164 D CA 0.600 54.464 54.000 -0.227 0.000 0.868 164 D CB -0.288 40.362 40.800 -0.249 0.000 0.943 164 D HN 0.341 nan 8.370 nan 0.000 0.514 165 H N 0.695 119.557 119.070 -0.348 0.000 2.321 165 H HA -0.080 4.475 4.556 -0.002 0.000 0.300 165 H C 2.180 177.219 175.328 -0.482 0.000 1.087 165 H CA 0.564 56.261 56.048 -0.585 0.000 1.319 165 H CB -0.315 28.695 29.762 -1.252 0.000 1.379 165 H HN 0.128 nan 8.280 nan 0.000 0.501 166 L N 0.977 122.041 121.223 -0.265 0.000 1.989 166 L HA -0.109 4.230 4.340 -0.002 0.000 0.211 166 L C 2.560 179.416 176.870 -0.024 0.000 1.071 166 L CA 2.057 56.874 54.840 -0.039 0.000 0.749 166 L CB -1.099 40.946 42.059 -0.023 0.000 0.890 166 L HN 0.191 nan 8.230 nan 0.000 0.431 167 A N -0.801 121.985 122.820 -0.057 0.000 1.940 167 A HA -0.252 4.067 4.320 -0.002 0.000 0.219 167 A C 2.437 180.007 177.584 -0.023 0.000 1.176 167 A CA 1.942 53.956 52.037 -0.038 0.000 0.631 167 A CB -0.683 18.288 19.000 -0.047 0.000 0.814 167 A HN 0.473 nan 8.150 nan 0.000 0.446 168 K N -0.392 119.988 120.400 -0.033 0.000 2.148 168 K HA -0.180 4.139 4.320 -0.002 0.000 0.204 168 K C 1.873 178.491 176.600 0.029 0.000 1.050 168 K CA 1.751 58.034 56.287 -0.007 0.000 0.942 168 K CB -0.067 32.427 32.500 -0.010 0.000 0.724 168 K HN 0.418 nan 8.250 nan 0.000 0.446 169 E N 0.865 121.096 120.200 0.051 0.000 2.107 169 E HA -0.041 4.308 4.350 -0.002 0.000 0.191 169 E C 1.805 178.436 176.600 0.051 0.000 0.982 169 E CA 0.783 57.231 56.400 0.079 0.000 0.809 169 E CB -0.108 29.680 29.700 0.146 0.000 0.756 169 E HN 0.289 nan 8.360 nan 0.000 0.459 170 L N 0.570 121.813 121.223 0.032 0.000 2.622 170 L HA 0.009 4.348 4.340 -0.002 0.000 0.233 170 L C 1.738 178.623 176.870 0.025 0.000 1.156 170 L CA 0.499 55.351 54.840 0.021 0.000 0.866 170 L CB -0.184 41.876 42.059 0.002 0.000 0.980 170 L HN 0.134 nan 8.230 nan 0.000 0.448 171 E N 0.150 120.367 120.200 0.028 0.000 2.208 171 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 171 E C 0.597 177.225 176.600 0.047 0.000 0.988 171 E CA 0.835 57.253 56.400 0.031 0.000 0.828 171 E CB 0.105 29.820 29.700 0.024 0.000 0.763 171 E HN 0.452 nan 8.360 nan 0.000 0.478 172 D N 0.237 120.668 120.400 0.052 0.000 2.325 172 D HA -0.012 4.627 4.640 -0.002 0.000 0.234 172 D C 1.217 177.567 176.300 0.083 0.000 1.122 172 D CA -0.058 53.982 54.000 0.067 0.000 0.850 172 D CB 0.213 41.049 40.800 0.061 0.000 0.921 172 D HN 0.019 nan 8.370 nan 0.000 0.513 173 L N 0.800 122.072 121.223 0.082 0.000 2.043 173 L HA -0.181 4.158 4.340 -0.002 0.000 0.212 173 L C 1.086 178.079 176.870 0.206 0.000 1.075 173 L CA 1.770 56.672 54.840 0.103 0.000 0.752 173 L CB -0.288 41.812 42.059 0.068 0.000 0.891 173 L HN 0.016 nan 8.230 nan 0.000 0.432 174 N N -0.364 118.461 118.700 0.208 0.000 2.383 174 N HA 0.051 4.790 4.740 -0.002 0.000 0.192 174 N C -0.243 175.363 175.510 0.161 0.000 1.141 174 N CA 0.351 53.528 53.050 0.212 0.000 0.851 174 N CB 0.038 38.616 38.487 0.152 0.000 0.976 174 N HN 0.467 nan 8.380 nan 0.000 0.465 175 K N -0.872 119.627 120.400 0.164 0.000 2.208 175 K HA 0.168 4.487 4.320 -0.002 0.000 0.247 175 K C 0.277 177.021 176.600 0.241 0.000 0.953 175 K CA -0.806 55.590 56.287 0.181 0.000 0.837 175 K CB 1.886 34.467 32.500 0.134 0.000 1.131 175 K HN 0.025 nan 8.250 nan 0.000 0.431 176 W N 1.915 123.240 121.300 0.041 0.000 2.392 176 W HA -0.091 4.568 4.660 -0.002 0.000 0.279 176 W C 0.987 177.530 176.519 0.039 0.000 1.225 176 W CA 1.545 58.909 57.345 0.032 0.000 1.233 176 W CB 0.333 29.795 29.460 0.004 0.000 1.122 176 W HN 0.878 nan 8.180 nan 0.000 0.561 177 G N 0.878 109.773 108.800 0.159 0.000 2.920 177 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.208 177 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.208 177 G C 0.375 175.296 174.900 0.035 0.000 1.159 177 G CA -0.469 44.676 45.100 0.074 0.000 0.784 177 G HN 0.117 nan 8.290 nan 0.000 0.535 178 L N 0.750 121.988 121.223 0.025 0.000 2.525 178 L HA 0.161 4.500 4.340 -0.002 0.000 0.278 178 L C -0.152 176.721 176.870 0.005 0.000 1.218 178 L CA -0.308 54.544 54.840 0.019 0.000 0.878 178 L CB 0.613 42.683 42.059 0.019 0.000 1.127 178 L HN -0.023 nan 8.230 nan 0.000 0.492 179 N N 4.722 123.436 118.700 0.024 0.000 2.589 179 N HA 0.066 4.805 4.740 -0.002 0.000 0.232 179 N C 0.631 176.143 175.510 0.003 0.000 1.015 179 N CA -0.250 52.825 53.050 0.042 0.000 0.931 179 N CB 0.955 39.471 38.487 0.049 0.000 1.150 179 N HN 0.763 nan 8.380 nan 0.000 0.512 180 I N 3.499 124.030 120.570 -0.065 0.000 2.614 180 I HA -0.055 4.114 4.170 -0.002 0.000 0.258 180 I C 1.090 177.040 176.117 -0.280 0.000 1.189 180 I CA 1.064 62.257 61.300 -0.178 0.000 1.462 180 I CB -0.132 37.743 38.000 -0.207 0.000 1.092 180 I HN 0.413 nan 8.210 nan 0.000 0.442 181 F N 0.472 120.304 119.950 -0.197 0.000 2.146 181 F HA -0.197 4.329 4.527 -0.002 0.000 0.298 181 F C 2.331 177.968 175.800 -0.270 0.000 1.096 181 F CA 1.269 59.113 58.000 -0.260 0.000 1.275 181 F CB -1.055 37.750 39.000 -0.325 0.000 1.008 181 F HN 0.110 nan 8.300 nan 0.000 0.480 182 N N 0.478 119.138 118.700 -0.066 0.000 2.149 182 N HA -0.139 4.600 4.740 -0.002 0.000 0.188 182 N C 2.071 177.415 175.510 -0.277 0.000 1.019 182 N CA 1.277 54.175 53.050 -0.254 0.000 0.857 182 N CB -0.772 37.676 38.487 -0.066 0.000 0.997 182 N HN 0.117 nan 8.380 nan 0.000 0.426 183 V N 1.377 121.234 119.914 -0.095 0.000 2.358 183 V HA -0.154 3.965 4.120 -0.002 0.000 0.246 183 V C 2.397 178.435 176.094 -0.093 0.000 1.047 183 V CA 1.691 63.968 62.300 -0.039 0.000 1.035 183 V CB -0.938 30.860 31.823 -0.042 0.000 0.658 183 V HN 0.290 nan 8.190 nan 0.000 0.452 184 A N 0.603 123.338 122.820 -0.142 0.000 1.902 184 A HA -0.077 4.242 4.320 -0.002 0.000 0.217 184 A C 2.403 179.901 177.584 -0.144 0.000 1.181 184 A CA 1.896 53.855 52.037 -0.129 0.000 0.623 184 A CB -1.160 17.751 19.000 -0.148 0.000 0.818 184 A HN 0.525 nan 8.150 nan 0.000 0.443 185 G N -2.099 106.555 108.800 -0.244 0.000 2.422 185 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.218 185 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.218 185 G C 1.246 175.967 174.900 -0.298 0.000 1.140 185 G CA 1.005 45.921 45.100 -0.307 0.000 0.775 185 G HN 0.538 nan 8.290 nan 0.000 0.545 186 Y N 1.054 121.277 120.300 -0.130 0.000 2.511 186 Y HA 0.163 4.713 4.550 -0.001 0.000 0.279 186 Y C 2.345 178.126 175.900 -0.198 0.000 1.157 186 Y CA 0.016 58.024 58.100 -0.154 0.000 1.300 186 Y CB 0.231 38.644 38.460 -0.078 0.000 1.052 186 Y HN 0.247 nan 8.280 nan 0.000 0.529 187 S N -1.616 114.059 115.700 -0.043 0.000 2.601 187 S HA 0.136 4.605 4.470 -0.002 0.000 0.244 187 S C -0.396 174.244 174.600 0.067 0.000 1.001 187 S CA -0.332 57.858 58.200 -0.016 0.000 0.984 187 S CB -0.711 62.473 63.200 -0.027 0.000 0.842 187 S HN 0.417 nan 8.310 nan 0.000 0.474 188 H N 1.729 120.838 119.070 0.065 0.000 2.750 188 H HA -0.145 4.410 4.556 -0.002 0.000 0.327 188 H C 0.405 175.752 175.328 0.032 0.000 1.199 188 H CA 0.850 56.927 56.048 0.049 0.000 1.149 188 H CB -2.083 27.717 29.762 0.064 0.000 1.543 188 H HN 0.709 nan 8.280 nan 0.000 0.427 189 N N 0.188 118.928 118.700 0.067 0.000 2.699 189 N HA -0.209 4.530 4.740 -0.002 0.000 0.256 189 N C -0.124 175.410 175.510 0.041 0.000 0.993 189 N CA 1.074 54.141 53.050 0.028 0.000 0.759 189 N CB -0.269 38.233 38.487 0.025 0.000 0.906 189 N HN 0.565 nan 8.380 nan 0.000 0.541 190 R N -0.006 120.529 120.500 0.058 0.000 2.881 190 R HA 0.165 4.504 4.340 -0.002 0.000 0.331 190 R C -1.655 174.666 176.300 0.036 0.000 1.207 190 R CA -1.040 55.106 56.100 0.077 0.000 1.265 190 R CB 0.856 31.268 30.300 0.187 0.000 1.351 190 R HN 0.314 nan 8.270 nan 0.000 0.613 191 P HA -0.171 nan 4.420 nan 0.000 0.217 191 P C 1.314 178.577 177.300 -0.062 0.000 1.150 191 P CA 0.730 63.789 63.100 -0.068 0.000 0.832 191 P CB 0.387 32.013 31.700 -0.124 0.000 0.787 192 L N -0.110 121.062 121.223 -0.085 0.000 2.027 192 L HA 0.013 4.352 4.340 -0.002 0.000 0.206 192 L C 1.110 177.976 176.870 -0.006 0.000 1.074 192 L CA 1.717 56.500 54.840 -0.096 0.000 0.745 192 L CB -1.677 40.265 42.059 -0.195 0.000 0.898 192 L HN -0.108 nan 8.230 nan 0.000 0.433 196 M N -0.443 119.279 119.600 0.202 0.000 2.200 196 M HA -0.066 4.413 4.480 -0.002 0.000 0.265 196 M C 2.153 178.766 176.300 0.522 0.000 1.066 196 M CA 1.789 57.292 55.300 0.338 0.000 1.127 196 M CB -0.984 31.764 32.600 0.247 0.000 1.379 196 M HN 0.376 nan 8.290 nan 0.000 0.420 197 Y N 1.270 121.807 120.300 0.395 0.000 2.145 197 Y HA -0.154 4.395 4.550 -0.002 0.000 0.286 197 Y C 2.469 178.468 175.900 0.166 0.000 1.145 197 Y CA 1.716 60.027 58.100 0.351 0.000 1.148 197 Y CB -0.666 38.027 38.460 0.388 0.000 0.981 197 Y HN 0.215 nan 8.280 nan 0.000 0.507 198 A N 0.104 123.010 122.820 0.144 0.000 1.908 198 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 198 A C 2.359 179.910 177.584 -0.055 0.000 1.181 198 A CA 2.126 54.155 52.037 -0.014 0.000 0.627 198 A CB -1.166 17.829 19.000 -0.009 0.000 0.818 198 A HN 0.532 nan 8.150 nan 0.000 0.445 199 I N -2.160 118.402 120.570 -0.014 0.000 2.315 199 I HA -0.191 3.978 4.170 -0.002 0.000 0.248 199 I C 2.106 178.219 176.117 -0.006 0.000 1.117 199 I CA 1.051 62.263 61.300 -0.147 0.000 1.404 199 I CB -0.245 37.683 38.000 -0.120 0.000 1.071 199 I HN 0.277 nan 8.210 nan 0.000 0.419 200 F N 0.893 120.763 119.950 -0.132 0.000 2.325 200 F HA -0.152 4.374 4.527 -0.002 0.000 0.299 200 F C 2.595 178.258 175.800 -0.228 0.000 1.090 200 F CA 1.230 59.113 58.000 -0.194 0.000 1.392 200 F CB -0.449 38.286 39.000 -0.441 0.000 1.053 200 F HN 0.085 nan 8.300 nan 0.000 0.521 201 Q N -0.475 119.249 119.800 -0.126 0.000 2.062 201 Q HA -0.200 4.139 4.340 -0.002 0.000 0.196 201 Q C 2.102 178.042 176.000 -0.100 0.000 0.967 201 Q CA 1.406 57.102 55.803 -0.177 0.000 0.832 201 Q CB -0.243 28.329 28.738 -0.276 0.000 0.899 201 Q HN 0.279 nan 8.270 nan 0.000 0.442 202 E N 1.338 121.492 120.200 -0.076 0.000 2.070 202 E HA -0.190 4.159 4.350 -0.002 0.000 0.197 202 E C 1.511 178.112 176.600 0.000 0.000 1.004 202 E CA 1.449 57.836 56.400 -0.022 0.000 0.805 202 E CB 0.082 29.785 29.700 0.006 0.000 0.744 202 E HN 0.130 nan 8.360 nan 0.000 0.451 203 R N -0.140 120.351 120.500 -0.016 0.000 2.310 203 R HA 0.055 4.394 4.340 -0.002 0.000 0.202 203 R C 0.029 176.292 176.300 -0.063 0.000 0.933 203 R CA 0.680 56.770 56.100 -0.018 0.000 1.054 203 R CB 0.024 30.307 30.300 -0.029 0.000 0.985 203 R HN 0.192 nan 8.270 nan 0.000 0.489 204 D N -0.116 120.239 120.400 -0.074 0.000 2.772 204 D HA -0.175 4.464 4.640 -0.002 0.000 0.233 204 D C 0.468 176.717 176.300 -0.085 0.000 1.143 204 D CA 0.346 54.302 54.000 -0.075 0.000 0.700 204 D CB -0.824 39.940 40.800 -0.061 0.000 1.076 204 D HN 0.233 nan 8.370 nan 0.000 0.430 205 L N -0.587 120.571 121.223 -0.109 0.000 2.217 205 L HA -0.073 4.266 4.340 -0.002 0.000 0.211 205 L C 2.338 179.276 176.870 0.115 0.000 1.107 205 L CA 0.590 55.398 54.840 -0.055 0.000 0.783 205 L CB -0.217 41.601 42.059 -0.402 0.000 0.919 205 L HN 0.326 nan 8.230 nan 0.000 0.442 206 L N -0.739 120.535 121.223 0.086 0.000 2.046 206 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 206 L C 2.703 179.613 176.870 0.066 0.000 1.077 206 L CA 1.019 55.919 54.840 0.099 0.000 0.747 206 L CB -0.570 41.499 42.059 0.018 0.000 0.896 206 L HN 0.183 nan 8.230 nan 0.000 0.432 207 K N -0.097 120.305 120.400 0.004 0.000 2.001 207 K HA -0.078 4.241 4.320 -0.002 0.000 0.208 207 K C 2.167 178.726 176.600 -0.069 0.000 1.048 207 K CA 1.750 58.023 56.287 -0.023 0.000 0.932 207 K CB -0.756 31.718 32.500 -0.043 0.000 0.715 207 K HN 0.251 nan 8.250 nan 0.000 0.437 208 T N 0.896 115.352 114.554 -0.164 0.000 2.699 208 T HA -0.132 4.217 4.350 -0.002 0.000 0.268 208 T C 1.284 175.697 174.700 -0.479 0.000 1.036 208 T CA 1.393 63.256 62.100 -0.395 0.000 1.147 208 T CB -0.200 68.282 68.868 -0.643 0.000 0.862 208 T HN 0.076 nan 8.240 nan 0.000 0.446 209 F N 0.549 120.523 119.950 0.041 0.000 2.639 209 F HA 0.439 4.965 4.527 -0.002 0.000 0.302 209 F C 0.787 176.635 175.800 0.079 0.000 1.097 209 F CA -0.864 57.178 58.000 0.070 0.000 1.294 209 F CB -0.301 38.767 39.000 0.114 0.000 1.027 209 F HN -0.140 nan 8.300 nan 0.000 0.550 210 R N 1.310 121.907 120.500 0.161 0.000 3.188 210 R HA -0.184 4.155 4.340 -0.002 0.000 0.247 210 R C -0.830 175.556 176.300 0.142 0.000 0.918 210 R CA 0.339 56.512 56.100 0.121 0.000 0.629 210 R CB -2.121 28.235 30.300 0.093 0.000 1.087 210 R HN 0.307 nan 8.270 nan 0.000 0.462 211 I N 1.076 121.741 120.570 0.158 0.000 2.330 211 I HA 0.105 4.274 4.170 -0.002 0.000 0.289 211 I C 1.075 177.269 176.117 0.127 0.000 1.001 211 I CA -0.557 60.833 61.300 0.150 0.000 1.193 211 I CB 1.732 39.848 38.000 0.194 0.000 1.345 211 I HN 0.225 nan 8.210 nan 0.000 0.461 212 S N 3.890 119.658 115.700 0.114 0.000 2.549 212 S HA 0.079 4.548 4.470 -0.002 0.000 0.283 212 S C 1.118 175.810 174.600 0.154 0.000 1.320 212 S CA -0.429 57.838 58.200 0.111 0.000 1.058 212 S CB 1.413 64.665 63.200 0.087 0.000 0.882 212 S HN 0.645 nan 8.310 nan 0.000 0.498 213 S N 2.549 118.349 115.700 0.167 0.000 2.383 213 S HA -0.125 4.344 4.470 -0.002 0.000 0.229 213 S C 1.356 176.062 174.600 0.176 0.000 1.030 213 S CA 1.569 59.915 58.200 0.243 0.000 1.002 213 S CB -0.550 62.810 63.200 0.267 0.000 0.829 213 S HN 0.846 nan 8.310 nan 0.000 0.467 214 D N 0.784 121.246 120.400 0.104 0.000 2.097 214 D HA -0.058 4.581 4.640 -0.002 0.000 0.195 214 D C 2.085 178.419 176.300 0.056 0.000 0.989 214 D CA 1.296 55.326 54.000 0.049 0.000 0.827 214 D CB -0.766 40.057 40.800 0.039 0.000 0.966 214 D HN 0.326 nan 8.370 nan 0.000 0.456 215 T N 0.550 115.155 114.554 0.087 0.000 2.821 215 T HA -0.133 4.216 4.350 -0.002 0.000 0.267 215 T C 1.706 176.450 174.700 0.073 0.000 1.046 215 T CA 0.545 62.686 62.100 0.069 0.000 1.139 215 T CB -0.396 68.507 68.868 0.057 0.000 0.871 215 T HN 0.090 nan 8.240 nan 0.000 0.454 216 F N 1.901 121.837 119.950 -0.023 0.000 2.075 216 F HA -0.078 4.448 4.527 -0.002 0.000 0.297 216 F C 1.933 177.716 175.800 -0.029 0.000 1.113 216 F CA 0.980 58.953 58.000 -0.045 0.000 1.218 216 F CB -0.314 38.682 39.000 -0.006 0.000 0.984 216 F HN 0.001 nan 8.300 nan 0.000 0.472 217 I N 0.135 120.705 120.570 -0.001 0.000 2.179 217 I HA -0.264 3.905 4.170 -0.002 0.000 0.242 217 I C 2.358 178.361 176.117 -0.191 0.000 1.088 217 I CA 1.711 62.902 61.300 -0.181 0.000 1.357 217 I CB -2.020 35.818 38.000 -0.270 0.000 1.051 217 I HN 0.166 nan 8.210 nan 0.000 0.409 218 T N 0.353 114.842 114.554 -0.108 0.000 2.684 218 T HA -0.254 4.095 4.350 -0.002 0.000 0.267 218 T C 1.887 176.527 174.700 -0.101 0.000 1.036 218 T CA 1.696 63.750 62.100 -0.076 0.000 1.148 218 T CB -0.585 68.284 68.868 0.003 0.000 0.863 218 T HN 0.352 nan 8.240 nan 0.000 0.436 219 Y N 1.232 121.399 120.300 -0.222 0.000 2.163 219 Y HA -0.128 4.421 4.550 -0.002 0.000 0.288 219 Y C 2.324 178.064 175.900 -0.266 0.000 1.136 219 Y CA 1.263 59.212 58.100 -0.251 0.000 1.147 219 Y CB -0.235 38.039 38.460 -0.309 0.000 0.987 219 Y HN 0.006 nan 8.280 nan 0.000 0.509 220 M N -0.311 119.142 119.600 -0.245 0.000 2.117 220 M HA -0.232 4.247 4.480 -0.002 0.000 0.262 220 M C 2.294 178.462 176.300 -0.220 0.000 1.065 220 M CA 1.644 56.779 55.300 -0.275 0.000 1.114 220 M CB -1.147 31.223 32.600 -0.385 0.000 1.361 220 M HN 0.467 nan 8.290 nan 0.000 0.408 221 M N -0.485 118.997 119.600 -0.195 0.000 2.065 221 M HA -0.211 4.268 4.480 -0.002 0.000 0.259 221 M C 2.060 178.293 176.300 -0.111 0.000 1.069 221 M CA 1.949 57.169 55.300 -0.133 0.000 1.110 221 M CB -0.552 31.963 32.600 -0.142 0.000 1.328 221 M HN 0.247 nan 8.290 nan 0.000 0.405 222 T N 0.854 115.313 114.554 -0.159 0.000 2.788 222 T HA -0.156 4.192 4.350 -0.002 0.000 0.268 222 T C 1.584 176.233 174.700 -0.086 0.000 1.044 222 T CA 1.239 63.274 62.100 -0.108 0.000 1.139 222 T CB -0.327 68.426 68.868 -0.192 0.000 0.867 222 T HN 0.253 nan 8.240 nan 0.000 0.454 223 L N 1.347 122.380 121.223 -0.316 0.000 2.027 223 L HA -0.011 4.328 4.340 -0.002 0.000 0.206 223 L C 2.492 179.412 176.870 0.083 0.000 1.074 223 L CA 1.975 56.672 54.840 -0.238 0.000 0.745 223 L CB -0.611 41.241 42.059 -0.345 0.000 0.898 223 L HN 0.249 nan 8.230 nan 0.000 0.433 224 E N -0.783 119.443 120.200 0.045 0.000 2.118 224 E HA -0.263 4.086 4.350 -0.002 0.000 0.195 224 E C 1.532 178.233 176.600 0.167 0.000 0.992 224 E CA 1.566 58.030 56.400 0.107 0.000 0.804 224 E CB -0.094 29.603 29.700 -0.005 0.000 0.741 224 E HN 0.545 nan 8.360 nan 0.000 0.458 225 D N -0.641 119.822 120.400 0.105 0.000 2.310 225 D HA -0.111 4.528 4.640 -0.002 0.000 0.212 225 D C 0.970 177.278 176.300 0.014 0.000 0.965 225 D CA 0.860 54.893 54.000 0.055 0.000 0.879 225 D CB -0.138 40.661 40.800 -0.002 0.000 0.921 225 D HN 0.398 nan 8.370 nan 0.000 0.510 226 H N -1.614 117.482 119.070 0.043 0.000 2.539 226 H HA 0.112 4.667 4.556 -0.002 0.000 0.267 226 H C -0.301 174.992 175.328 -0.059 0.000 0.982 226 H CA 0.047 56.097 56.048 0.003 0.000 1.146 226 H CB -0.031 29.672 29.762 -0.098 0.000 1.382 226 H HN 0.094 nan 8.280 nan 0.000 0.577 227 Y N 1.002 121.347 120.300 0.075 0.000 2.336 227 Y HA 0.117 4.665 4.550 -0.002 0.000 0.335 227 Y C 0.367 176.337 175.900 0.117 0.000 1.046 227 Y CA -0.459 57.650 58.100 0.015 0.000 1.198 227 Y CB 0.277 38.731 38.460 -0.010 0.000 1.182 227 Y HN 0.253 nan 8.280 nan 0.000 0.502 228 H N 1.113 120.274 119.070 0.152 0.000 2.819 228 H HA 0.055 4.610 4.556 -0.002 0.000 0.303 228 H C 0.956 176.343 175.328 0.098 0.000 1.058 228 H CA 0.056 56.163 56.048 0.098 0.000 1.471 228 H CB 0.974 30.790 29.762 0.090 0.000 1.480 228 H HN 0.789 nan 8.280 nan 0.000 0.517 229 S N 1.558 117.366 115.700 0.181 0.000 2.481 229 S HA -0.161 4.307 4.470 -0.002 0.000 0.231 229 S C 1.139 175.793 174.600 0.090 0.000 0.996 229 S CA 0.830 59.094 58.200 0.108 0.000 0.942 229 S CB -0.008 63.231 63.200 0.065 0.000 0.768 229 S HN 0.761 nan 8.310 nan 0.000 0.520 230 D N 0.908 121.369 120.400 0.102 0.000 2.328 230 D HA 0.136 4.775 4.640 -0.002 0.000 0.221 230 D C 0.033 176.392 176.300 0.098 0.000 1.072 230 D CA -0.252 53.794 54.000 0.077 0.000 0.850 230 D CB -0.228 40.601 40.800 0.048 0.000 0.922 230 D HN 0.293 nan 8.370 nan 0.000 0.516 231 V N 1.128 121.122 119.914 0.133 0.000 2.370 231 V HA 0.477 4.596 4.120 -0.002 0.000 0.279 231 V C 1.448 177.592 176.094 0.082 0.000 1.029 231 V CA -0.283 62.094 62.300 0.128 0.000 0.870 231 V CB 1.053 32.985 31.823 0.182 0.000 0.984 231 V HN 0.222 nan 8.190 nan 0.000 0.451 232 A N 4.394 127.249 122.820 0.058 0.000 1.883 232 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 232 A C 1.812 179.419 177.584 0.038 0.000 1.186 232 A CA 2.110 54.169 52.037 0.037 0.000 0.624 232 A CB -0.399 18.610 19.000 0.016 0.000 0.822 232 A HN 0.928 nan 8.150 nan 0.000 0.444 233 Y N -1.132 119.078 120.300 -0.150 0.000 2.382 233 Y HA 0.178 4.727 4.550 -0.001 0.000 0.292 233 Y C 1.054 176.752 175.900 -0.338 0.000 1.151 233 Y CA 0.725 58.659 58.100 -0.277 0.000 1.198 233 Y CB 0.217 38.344 38.460 -0.554 0.000 1.195 233 Y HN 0.397 nan 8.280 nan 0.000 0.530 234 H N 1.749 120.796 119.070 -0.038 0.000 2.983 234 H HA 0.174 4.729 4.556 -0.002 0.000 0.222 234 H C -0.695 174.673 175.328 0.067 0.000 1.828 234 H CA -0.281 55.715 56.048 -0.086 0.000 1.309 234 H CB -0.902 28.637 29.762 -0.371 0.000 1.644 234 H HN 0.417 nan 8.280 nan 0.000 0.561 235 N N -1.618 117.147 118.700 0.109 0.000 2.741 235 N HA 0.081 4.820 4.740 -0.002 0.000 0.310 235 N C 1.176 176.664 175.510 -0.037 0.000 1.295 235 N CA -0.371 52.768 53.050 0.148 0.000 0.893 235 N CB 0.499 39.027 38.487 0.068 0.000 1.247 235 N HN 0.045 nan 8.380 nan 0.000 0.596 236 S N -0.943 114.649 115.700 -0.179 0.000 2.442 236 S HA -0.136 4.333 4.470 -0.002 0.000 0.236 236 S C 1.547 175.921 174.600 -0.376 0.000 1.007 236 S CA 0.469 58.331 58.200 -0.564 0.000 0.965 236 S CB -0.594 62.395 63.200 -0.352 0.000 0.773 236 S HN 0.500 nan 8.310 nan 0.000 0.504 237 L N 1.556 122.651 121.223 -0.213 0.000 2.083 237 L HA -0.041 4.298 4.340 -0.002 0.000 0.209 237 L C 2.496 179.292 176.870 -0.124 0.000 1.083 237 L CA 2.261 56.994 54.840 -0.178 0.000 0.752 237 L CB -0.814 41.133 42.059 -0.187 0.000 0.899 237 L HN 0.543 nan 8.230 nan 0.000 0.433 238 H N -0.636 118.275 119.070 -0.265 0.000 2.357 238 H HA -0.030 4.525 4.556 -0.001 0.000 0.301 238 H C 2.018 177.185 175.328 -0.269 0.000 1.082 238 H CA 1.572 57.370 56.048 -0.418 0.000 1.342 238 H CB -0.109 29.280 29.762 -0.621 0.000 1.389 238 H HN 0.380 nan 8.280 nan 0.000 0.511 239 A N 0.813 123.380 122.820 -0.422 0.000 1.930 239 A HA 0.002 4.321 4.320 -0.002 0.000 0.217 239 A C 2.595 179.994 177.584 -0.308 0.000 1.175 239 A CA 1.533 53.338 52.037 -0.387 0.000 0.627 239 A CB -1.238 17.388 19.000 -0.624 0.000 0.815 239 A HN 0.623 nan 8.150 nan 0.000 0.443 240 A N 0.019 122.661 122.820 -0.297 0.000 1.898 240 A HA -0.152 4.167 4.320 -0.002 0.000 0.216 240 A C 1.838 179.317 177.584 -0.175 0.000 1.181 240 A CA 2.070 53.991 52.037 -0.193 0.000 0.620 240 A CB -0.624 18.273 19.000 -0.172 0.000 0.819 240 A HN 0.548 nan 8.150 nan 0.000 0.442 241 D N -0.391 119.878 120.400 -0.219 0.000 2.097 241 D HA -0.127 4.512 4.640 -0.002 0.000 0.195 241 D C 1.778 177.917 176.300 -0.267 0.000 0.989 241 D CA 1.687 55.557 54.000 -0.216 0.000 0.827 241 D CB -0.149 40.517 40.800 -0.225 0.000 0.966 241 D HN 0.125 nan 8.370 nan 0.000 0.456 242 V N 0.703 120.399 119.914 -0.364 0.000 2.343 242 V HA -0.193 3.926 4.120 -0.002 0.000 0.247 242 V C 2.572 178.557 176.094 -0.181 0.000 1.051 242 V CA 1.748 63.856 62.300 -0.321 0.000 1.036 242 V CB -0.931 30.605 31.823 -0.479 0.000 0.654 242 V HN 0.362 nan 8.190 nan 0.000 0.451 243 A N -0.820 121.922 122.820 -0.131 0.000 1.877 243 A HA -0.268 4.051 4.320 -0.002 0.000 0.216 243 A C 2.268 179.875 177.584 0.039 0.000 1.186 243 A CA 1.910 53.934 52.037 -0.022 0.000 0.620 243 A CB -0.531 18.476 19.000 0.011 0.000 0.822 243 A HN 0.501 nan 8.150 nan 0.000 0.443 244 Q N 0.128 119.931 119.800 0.004 0.000 2.172 244 Q HA -0.098 4.241 4.340 -0.002 0.000 0.200 244 Q C 2.113 178.171 176.000 0.096 0.000 0.964 244 Q CA 1.786 57.626 55.803 0.062 0.000 0.855 244 Q CB -0.188 28.550 28.738 0.000 0.000 0.918 244 Q HN 0.592 nan 8.270 nan 0.000 0.444 245 S N -0.023 115.667 115.700 -0.016 0.000 2.387 245 S HA -0.074 4.395 4.470 -0.002 0.000 0.226 245 S C 1.949 176.676 174.600 0.212 0.000 1.026 245 S CA 1.477 59.681 58.200 0.007 0.000 0.972 245 S CB -0.256 62.831 63.200 -0.189 0.000 0.814 245 S HN 0.441 nan 8.310 nan 0.000 0.477 246 T N 0.916 115.535 114.554 0.107 0.000 2.737 246 T HA -0.142 4.207 4.350 -0.002 0.000 0.265 246 T C 1.725 176.509 174.700 0.141 0.000 1.038 246 T CA 1.750 63.903 62.100 0.088 0.000 1.144 246 T CB -0.506 68.376 68.868 0.024 0.000 0.866 246 T HN 0.637 nan 8.240 nan 0.000 0.434 247 H N 1.083 120.202 119.070 0.081 0.000 2.353 247 H HA -0.075 4.480 4.556 -0.002 0.000 0.298 247 H C 1.900 177.305 175.328 0.129 0.000 1.103 247 H CA 1.699 57.801 56.048 0.091 0.000 1.293 247 H CB -0.578 29.235 29.762 0.086 0.000 1.372 247 H HN 0.161 nan 8.280 nan 0.000 0.501 248 V N 0.594 120.540 119.914 0.053 0.000 2.379 248 V HA -0.202 3.917 4.120 -0.002 0.000 0.245 248 V C 2.746 178.912 176.094 0.120 0.000 1.044 248 V CA 1.681 64.024 62.300 0.072 0.000 1.036 248 V CB -0.609 31.424 31.823 0.349 0.000 0.664 248 V HN 0.412 nan 8.190 nan 0.000 0.453 249 L N -0.586 120.759 121.223 0.202 0.000 2.083 249 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 249 L C 2.359 179.351 176.870 0.203 0.000 1.083 249 L CA 1.423 56.388 54.840 0.208 0.000 0.752 249 L CB -0.526 41.619 42.059 0.144 0.000 0.899 249 L HN 0.306 nan 8.230 nan 0.000 0.433 250 L N -1.147 120.150 121.223 0.124 0.000 2.265 250 L HA -0.147 4.192 4.340 -0.002 0.000 0.215 250 L C 2.207 179.152 176.870 0.125 0.000 1.117 250 L CA 0.686 55.609 54.840 0.138 0.000 0.782 250 L CB -0.268 41.831 42.059 0.066 0.000 0.914 250 L HN 0.131 nan 8.230 nan 0.000 0.441 251 S N -1.835 113.891 115.700 0.043 0.000 2.575 251 S HA -0.008 4.461 4.470 -0.002 0.000 0.215 251 S C 0.949 175.577 174.600 0.047 0.000 0.966 251 S CA -0.015 58.195 58.200 0.017 0.000 0.911 251 S CB -0.056 63.102 63.200 -0.069 0.000 0.780 251 S HN 0.340 nan 8.310 nan 0.000 0.514 252 T N 3.501 118.108 114.554 0.089 0.000 2.908 252 T HA 0.075 4.424 4.350 -0.002 0.000 0.301 252 T C -1.706 173.016 174.700 0.038 0.000 1.019 252 T CA -1.339 60.807 62.100 0.076 0.000 1.152 252 T CB 0.692 69.642 68.868 0.137 0.000 0.966 252 T HN 0.027 nan 8.240 nan 0.000 0.540 253 P HA -0.085 nan 4.420 nan 0.000 0.216 253 P C 1.144 178.425 177.300 -0.032 0.000 1.150 253 P CA 1.206 64.300 63.100 -0.011 0.000 0.843 253 P CB -0.024 31.666 31.700 -0.017 0.000 0.787 254 A N -1.202 121.588 122.820 -0.051 0.000 2.121 254 A HA -0.048 4.271 4.320 -0.002 0.000 0.218 254 A C 1.710 179.236 177.584 -0.096 0.000 1.154 254 A CA 1.002 52.987 52.037 -0.086 0.000 0.679 254 A CB -1.179 17.743 19.000 -0.129 0.000 0.795 254 A HN 0.195 nan 8.150 nan 0.000 0.458 255 L N -0.198 120.991 121.223 -0.056 0.000 2.965 255 L HA 0.196 4.535 4.340 -0.002 0.000 0.254 255 L C -0.168 176.662 176.870 -0.067 0.000 1.220 255 L CA -0.444 54.350 54.840 -0.077 0.000 1.023 255 L CB -0.129 41.978 42.059 0.079 0.000 1.355 255 L HN 0.194 nan 8.230 nan 0.000 0.545 256 D N 0.996 121.365 120.400 -0.051 0.000 2.417 256 D HA 0.315 4.954 4.640 -0.002 0.000 0.250 256 D C 1.237 177.504 176.300 -0.056 0.000 1.166 256 D CA 0.874 54.856 54.000 -0.029 0.000 0.881 256 D CB 0.921 41.707 40.800 -0.022 0.000 1.164 256 D HN 0.290 nan 8.370 nan 0.000 0.467 257 A N 2.468 125.271 122.820 -0.028 0.000 3.132 257 A HA -0.240 4.079 4.320 -0.002 0.000 0.266 257 A C 1.668 179.197 177.584 -0.091 0.000 1.216 257 A CA 1.154 53.171 52.037 -0.033 0.000 0.985 257 A CB -2.020 16.961 19.000 -0.032 0.000 1.102 257 A HN 0.489 nan 8.150 nan 0.000 0.833 258 V N -1.647 118.140 119.914 -0.211 0.000 2.548 258 V HA 0.044 4.163 4.120 -0.002 0.000 0.249 258 V C 1.078 176.910 176.094 -0.436 0.000 1.055 258 V CA 1.854 63.911 62.300 -0.405 0.000 1.065 258 V CB -0.474 30.940 31.823 -0.682 0.000 0.681 258 V HN 0.530 nan 8.190 nan 0.000 0.462 259 F N 0.556 120.520 119.950 0.024 0.000 2.422 259 F HA 0.475 5.001 4.527 -0.002 0.000 0.333 259 F C 1.031 176.857 175.800 0.044 0.000 1.095 259 F CA -1.237 56.786 58.000 0.038 0.000 1.038 259 F CB 0.725 39.752 39.000 0.045 0.000 1.156 259 F HN -0.074 nan 8.300 nan 0.000 0.483 260 T N -1.912 112.799 114.554 0.262 0.000 2.748 260 T HA 0.048 4.397 4.350 -0.002 0.000 0.304 260 T C 0.794 175.610 174.700 0.194 0.000 1.041 260 T CA -0.608 61.600 62.100 0.181 0.000 1.033 260 T CB 0.689 69.656 68.868 0.165 0.000 0.995 260 T HN 0.509 nan 8.240 nan 0.000 0.536 261 D N -0.141 120.367 120.400 0.180 0.000 2.144 261 D HA -0.064 4.575 4.640 -0.002 0.000 0.200 261 D C 1.936 178.456 176.300 0.367 0.000 0.978 261 D CA 0.654 54.794 54.000 0.234 0.000 0.833 261 D CB -0.257 40.620 40.800 0.130 0.000 0.961 261 D HN 0.413 nan 8.370 nan 0.000 0.470 262 L N 1.264 122.701 121.223 0.358 0.000 2.131 262 L HA -0.128 4.211 4.340 -0.002 0.000 0.210 262 L C 1.871 178.759 176.870 0.029 0.000 1.092 262 L CA 1.671 56.592 54.840 0.135 0.000 0.759 262 L CB -0.220 41.904 42.059 0.108 0.000 0.903 262 L HN -0.081 nan 8.230 nan 0.000 0.435 263 E N -0.740 119.516 120.200 0.093 0.000 2.158 263 E HA -0.129 4.220 4.350 -0.002 0.000 0.191 263 E C 2.243 178.825 176.600 -0.029 0.000 0.982 263 E CA 1.132 57.557 56.400 0.042 0.000 0.823 263 E CB -0.062 29.705 29.700 0.112 0.000 0.766 263 E HN 0.534 nan 8.360 nan 0.000 0.468 264 I N 0.670 121.257 120.570 0.028 0.000 2.252 264 I HA -0.241 3.928 4.170 -0.002 0.000 0.245 264 I C 2.338 178.459 176.117 0.007 0.000 1.102 264 I CA 0.498 61.802 61.300 0.007 0.000 1.385 264 I CB -0.076 37.963 38.000 0.065 0.000 1.064 264 I HN 0.149 nan 8.210 nan 0.000 0.414 265 L N 1.144 122.369 121.223 0.004 0.000 2.042 265 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 265 L C 2.528 179.440 176.870 0.069 0.000 1.076 265 L CA 2.232 57.061 54.840 -0.018 0.000 0.749 265 L CB -0.701 41.223 42.059 -0.225 0.000 0.893 265 L HN 0.206 nan 8.230 nan 0.000 0.432 266 A N -0.782 122.038 122.820 0.000 0.000 1.898 266 A HA -0.039 4.280 4.320 -0.002 0.000 0.216 266 A C 2.425 180.088 177.584 0.132 0.000 1.181 266 A CA 1.629 53.703 52.037 0.061 0.000 0.620 266 A CB -1.087 17.919 19.000 0.011 0.000 0.819 266 A HN 0.563 nan 8.150 nan 0.000 0.442 267 A N -0.226 122.624 122.820 0.050 0.000 1.898 267 A HA -0.014 4.305 4.320 -0.002 0.000 0.216 267 A C 2.074 179.707 177.584 0.082 0.000 1.181 267 A CA 1.506 53.556 52.037 0.021 0.000 0.620 267 A CB -0.527 18.424 19.000 -0.082 0.000 0.819 267 A HN 0.473 nan 8.150 nan 0.000 0.442 268 I N -2.107 118.551 120.570 0.147 0.000 2.333 268 I HA -0.127 4.042 4.170 -0.002 0.000 0.246 268 I C 2.246 178.542 176.117 0.298 0.000 1.106 268 I CA 1.008 62.438 61.300 0.218 0.000 1.411 268 I CB -0.286 37.876 38.000 0.271 0.000 1.082 268 I HN 0.404 nan 8.210 nan 0.000 0.420 269 F N 1.950 122.040 119.950 0.234 0.000 2.095 269 F HA -0.254 4.272 4.527 -0.001 0.000 0.298 269 F C 2.459 178.344 175.800 0.142 0.000 1.104 269 F CA 1.403 59.539 58.000 0.227 0.000 1.232 269 F CB -0.432 38.726 39.000 0.264 0.000 0.987 269 F HN 0.020 nan 8.300 nan 0.000 0.475 270 A N 0.536 123.422 122.820 0.111 0.000 1.883 270 A HA -0.114 4.205 4.320 -0.002 0.000 0.217 270 A C 2.456 180.035 177.584 -0.008 0.000 1.186 270 A CA 2.107 54.159 52.037 0.025 0.000 0.624 270 A CB -1.666 17.394 19.000 0.100 0.000 0.822 270 A HN 0.530 nan 8.150 nan 0.000 0.444 271 A N -0.243 122.572 122.820 -0.008 0.000 1.908 271 A HA 0.108 4.427 4.320 -0.002 0.000 0.218 271 A C 2.500 180.107 177.584 0.040 0.000 1.181 271 A CA 2.283 54.281 52.037 -0.065 0.000 0.627 271 A CB -1.013 17.939 19.000 -0.080 0.000 0.818 271 A HN 1.125 nan 8.150 nan 0.000 0.445 272 A N 0.339 123.154 122.820 -0.008 0.000 1.930 272 A HA -0.033 4.286 4.320 -0.002 0.000 0.217 272 A C 2.044 179.627 177.584 -0.002 0.000 1.175 272 A CA 1.518 53.538 52.037 -0.028 0.000 0.627 272 A CB -0.671 18.309 19.000 -0.033 0.000 0.815 272 A HN 1.048 nan 8.150 nan 0.000 0.443 273 I N -3.286 117.206 120.570 -0.131 0.000 3.860 273 I HA 0.039 4.208 4.170 -0.002 0.000 0.319 273 I C 1.951 178.042 176.117 -0.043 0.000 1.279 273 I CA 0.785 62.009 61.300 -0.126 0.000 1.220 273 I CB -0.568 37.192 38.000 -0.401 0.000 1.027 273 I HN 0.478 nan 8.210 nan 0.000 0.428 274 H N 0.881 119.912 119.070 -0.064 0.000 2.518 274 H HA -0.132 4.423 4.556 -0.002 0.000 0.292 274 H C 0.048 175.226 175.328 -0.250 0.000 1.068 274 H CA 1.537 57.555 56.048 -0.050 0.000 1.275 274 H CB -0.208 29.555 29.762 0.003 0.000 1.375 274 H HN 0.426 nan 8.280 nan 0.000 0.563 275 D N 0.797 120.694 120.400 -0.839 0.000 2.636 275 D HA 0.103 4.742 4.640 -0.002 0.000 0.270 275 D C -0.275 175.433 176.300 -0.987 0.000 1.430 275 D CA -0.273 53.001 54.000 -1.210 0.000 0.796 275 D CB 0.800 41.348 40.800 -0.419 0.000 1.117 275 D HN 0.117 nan 8.370 nan 0.000 0.480 276 V N 1.567 120.943 119.914 -0.896 0.000 2.599 276 V HA 0.021 4.140 4.120 -0.002 0.000 0.300 276 V C 0.547 176.349 176.094 -0.487 0.000 1.034 276 V CA 0.797 62.419 62.300 -1.129 0.000 1.115 276 V CB 0.739 32.158 31.823 -0.674 0.000 0.934 276 V HN 0.384 nan 8.190 nan 0.000 0.485 277 D N 3.511 123.582 120.400 -0.548 0.000 2.835 277 D HA -0.212 4.427 4.640 -0.002 0.000 0.230 277 D C -0.037 176.142 176.300 -0.201 0.000 1.130 277 D CA 1.097 54.924 54.000 -0.289 0.000 0.738 277 D CB -1.493 39.330 40.800 0.038 0.000 1.090 277 D HN 0.867 nan 8.370 nan 0.000 0.433 278 H N -0.008 118.859 119.070 -0.339 0.000 2.803 278 H HA 0.222 4.776 4.556 -0.002 0.000 0.330 278 H C -1.556 173.683 175.328 -0.148 0.000 1.057 278 H CA -0.811 55.184 56.048 -0.090 0.000 1.458 278 H CB 1.379 31.088 29.762 -0.087 0.000 1.470 278 H HN 0.106 nan 8.280 nan 0.000 0.560 279 P HA 0.103 nan 4.420 nan 0.000 0.249 279 P C 0.628 178.119 177.300 0.318 0.000 1.229 279 P CA 1.113 64.401 63.100 0.313 0.000 0.788 279 P CB 0.585 32.404 31.700 0.199 0.000 1.072 280 G N -0.340 108.722 108.800 0.436 0.000 2.141 280 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.242 280 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.242 280 G C 0.030 175.022 174.900 0.154 0.000 0.982 280 G CA 0.082 45.317 45.100 0.226 0.000 0.662 280 G HN 0.544 nan 8.290 nan 0.000 0.527 281 V N -1.675 118.351 119.914 0.185 0.000 3.001 281 V HA 0.965 5.084 4.120 -0.002 0.000 0.314 281 V C 0.521 176.719 176.094 0.173 0.000 1.099 281 V CA -0.135 62.179 62.300 0.023 0.000 0.989 281 V CB 1.630 33.305 31.823 -0.247 0.000 1.040 281 V HN 1.362 nan 8.190 nan 0.000 0.434 282 S N 1.398 117.178 115.700 0.133 0.000 2.652 282 S HA 0.335 4.804 4.470 -0.002 0.000 0.270 282 S C 0.747 175.429 174.600 0.137 0.000 1.243 282 S CA -0.292 57.993 58.200 0.142 0.000 0.999 282 S CB 0.811 64.062 63.200 0.086 0.000 0.973 282 S HN 0.786 nan 8.310 nan 0.000 0.544 283 N N 0.929 119.677 118.700 0.080 0.000 2.094 283 N HA -0.165 4.574 4.740 -0.002 0.000 0.191 283 N C 1.678 177.231 175.510 0.072 0.000 1.023 283 N CA 1.644 54.726 53.050 0.052 0.000 0.857 283 N CB -0.759 37.744 38.487 0.027 0.000 1.013 283 N HN 0.757 nan 8.380 nan 0.000 0.426 284 Q N -0.070 119.777 119.800 0.079 0.000 2.119 284 Q HA 0.005 4.344 4.340 -0.002 0.000 0.201 284 Q C 1.817 177.869 176.000 0.086 0.000 0.972 284 Q CA 0.987 56.828 55.803 0.063 0.000 0.847 284 Q CB -0.526 28.241 28.738 0.049 0.000 0.903 284 Q HN 0.420 nan 8.270 nan 0.000 0.433 285 F N -0.220 119.729 119.950 -0.001 0.000 2.102 285 F HA -0.148 4.378 4.527 -0.002 0.000 0.298 285 F C 1.571 177.374 175.800 0.005 0.000 1.105 285 F CA 1.319 59.323 58.000 0.006 0.000 1.239 285 F CB -0.142 38.871 39.000 0.021 0.000 0.991 285 F HN 0.081 nan 8.300 nan 0.000 0.474 286 L N -0.071 121.260 121.223 0.181 0.000 2.079 286 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 286 L C 2.387 179.232 176.870 -0.043 0.000 1.081 286 L CA 1.370 56.250 54.840 0.066 0.000 0.752 286 L CB -0.639 41.475 42.059 0.092 0.000 0.896 286 L HN 0.241 nan 8.230 nan 0.000 0.433 287 I N -0.404 120.148 120.570 -0.031 0.000 2.233 287 I HA -0.225 3.944 4.170 -0.002 0.000 0.243 287 I C 2.070 178.137 176.117 -0.084 0.000 1.093 287 I CA 0.914 62.190 61.300 -0.041 0.000 1.380 287 I CB -0.354 37.638 38.000 -0.014 0.000 1.067 287 I HN 0.285 nan 8.210 nan 0.000 0.413 288 N N 0.451 119.080 118.700 -0.118 0.000 2.289 288 N HA -0.123 4.616 4.740 -0.002 0.000 0.184 288 N C 1.603 176.987 175.510 -0.210 0.000 1.016 288 N CA 1.819 54.780 53.050 -0.148 0.000 0.872 288 N CB -0.452 37.946 38.487 -0.148 0.000 0.973 288 N HN 0.455 nan 8.380 nan 0.000 0.433 289 T N -2.299 112.072 114.554 -0.304 0.000 3.145 289 T HA 0.136 4.485 4.350 -0.002 0.000 0.255 289 T C 0.200 174.802 174.700 -0.164 0.000 1.039 289 T CA -0.479 61.443 62.100 -0.297 0.000 0.928 289 T CB -0.109 68.462 68.868 -0.495 0.000 1.029 289 T HN 0.005 nan 8.240 nan 0.000 0.554 290 N N 2.220 120.848 118.700 -0.120 0.000 2.716 290 N HA -0.168 4.571 4.740 -0.002 0.000 0.250 290 N C 0.163 175.636 175.510 -0.062 0.000 1.033 290 N CA 1.112 54.117 53.050 -0.075 0.000 0.727 290 N CB -1.961 36.488 38.487 -0.063 0.000 0.950 290 N HN 0.917 nan 8.380 nan 0.000 0.541 291 S N -0.941 114.722 115.700 -0.061 0.000 2.576 291 S HA 0.112 4.581 4.470 -0.002 0.000 0.272 291 S C 1.370 175.947 174.600 -0.038 0.000 1.352 291 S CA -0.446 57.733 58.200 -0.035 0.000 1.021 291 S CB 1.661 64.856 63.200 -0.008 0.000 0.887 291 S HN 0.147 nan 8.310 nan 0.000 0.542 292 E N 0.697 120.874 120.200 -0.039 0.000 2.118 292 E HA -0.120 4.229 4.350 -0.002 0.000 0.195 292 E C 1.843 178.396 176.600 -0.079 0.000 0.992 292 E CA 1.116 57.482 56.400 -0.056 0.000 0.804 292 E CB -0.337 29.332 29.700 -0.052 0.000 0.741 292 E HN 0.690 nan 8.360 nan 0.000 0.458 293 L N 0.135 121.315 121.223 -0.072 0.000 2.056 293 L HA -0.156 4.183 4.340 -0.002 0.000 0.207 293 L C 2.540 179.417 176.870 0.011 0.000 1.078 293 L CA 1.043 55.846 54.840 -0.061 0.000 0.749 293 L CB -0.436 41.569 42.059 -0.089 0.000 0.901 293 L HN 0.074 nan 8.230 nan 0.000 0.433 294 A N -0.059 122.763 122.820 0.004 0.000 1.902 294 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 294 A C 2.217 179.797 177.584 -0.007 0.000 1.181 294 A CA 1.294 53.343 52.037 0.019 0.000 0.623 294 A CB -0.618 18.381 19.000 -0.003 0.000 0.818 294 A HN 0.358 nan 8.150 nan 0.000 0.443 295 L N -1.461 119.737 121.223 -0.042 0.000 2.046 295 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 295 L C 2.803 179.615 176.870 -0.098 0.000 1.077 295 L CA 1.854 56.660 54.840 -0.058 0.000 0.747 295 L CB -0.421 41.601 42.059 -0.061 0.000 0.896 295 L HN 0.624 nan 8.230 nan 0.000 0.432 296 M N -0.885 118.613 119.600 -0.170 0.000 2.086 296 M HA -0.257 4.222 4.480 -0.002 0.000 0.261 296 M C 1.474 177.516 176.300 -0.429 0.000 1.067 296 M CA 2.008 57.096 55.300 -0.353 0.000 1.116 296 M CB -0.148 32.130 32.600 -0.537 0.000 1.348 296 M HN 0.074 nan 8.290 nan 0.000 0.407 297 Y N 0.817 121.100 120.300 -0.028 0.000 2.468 297 Y HA 0.291 4.839 4.550 -0.002 0.000 0.268 297 Y C 0.307 176.195 175.900 -0.020 0.000 1.177 297 Y CA -0.516 57.571 58.100 -0.022 0.000 1.265 297 Y CB -0.389 38.054 38.460 -0.029 0.000 1.103 297 Y HN 0.383 nan 8.280 nan 0.000 0.522 298 N N 1.257 120.000 118.700 0.072 0.000 2.740 298 N HA -0.236 4.503 4.740 -0.002 0.000 0.248 298 N C -0.573 174.966 175.510 0.049 0.000 1.062 298 N CA 1.302 54.379 53.050 0.044 0.000 0.704 298 N CB -1.175 37.335 38.487 0.039 0.000 0.968 298 N HN 0.466 nan 8.380 nan 0.000 0.547 299 D N -1.922 118.510 120.400 0.052 0.000 3.067 299 D HA -0.234 4.405 4.640 -0.002 0.000 0.216 299 D C 0.243 176.564 176.300 0.035 0.000 1.162 299 D CA 1.889 55.911 54.000 0.036 0.000 0.960 299 D CB -0.742 40.068 40.800 0.017 0.000 1.129 299 D HN 0.763 nan 8.370 nan 0.000 0.408 300 E N 0.085 120.313 120.200 0.048 0.000 2.133 300 E HA 0.478 4.827 4.350 -0.002 0.000 0.274 300 E C -0.298 176.297 176.600 -0.009 0.000 0.930 300 E CA -0.443 55.971 56.400 0.023 0.000 0.770 300 E CB 0.831 30.546 29.700 0.026 0.000 1.104 300 E HN 0.027 nan 8.360 nan 0.000 0.403 301 S N 2.696 118.381 115.700 -0.024 0.000 3.378 301 S HA -0.172 4.296 4.470 -0.002 0.000 0.365 301 S C 1.200 175.714 174.600 -0.144 0.000 0.951 301 S CA 0.471 58.634 58.200 -0.062 0.000 1.274 301 S CB -1.572 61.593 63.200 -0.059 0.000 0.915 301 S HN 0.484 nan 8.310 nan 0.000 0.513 302 V N 0.699 120.553 119.914 -0.100 0.000 2.255 302 V HA -0.245 3.874 4.120 -0.002 0.000 0.247 302 V C 2.233 178.168 176.094 -0.266 0.000 1.051 302 V CA 2.427 64.661 62.300 -0.110 0.000 1.018 302 V CB -0.449 31.375 31.823 0.003 0.000 0.641 302 V HN 0.704 nan 8.190 nan 0.000 0.445 303 L N -0.656 120.411 121.223 -0.259 0.000 2.072 303 L HA -0.136 4.203 4.340 -0.002 0.000 0.205 303 L C 2.636 179.077 176.870 -0.715 0.000 1.079 303 L CA 1.304 55.859 54.840 -0.474 0.000 0.752 303 L CB -0.525 41.283 42.059 -0.417 0.000 0.906 303 L HN 0.329 nan 8.230 nan 0.000 0.436 304 E N 0.095 120.098 120.200 -0.328 0.000 2.077 304 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 304 E C 1.964 178.432 176.600 -0.219 0.000 0.989 304 E CA 0.938 57.262 56.400 -0.128 0.000 0.800 304 E CB -0.214 29.485 29.700 -0.002 0.000 0.746 304 E HN 0.335 nan 8.360 nan 0.000 0.452 305 N N -0.170 118.296 118.700 -0.390 0.000 2.166 305 N HA -0.173 4.566 4.740 -0.002 0.000 0.186 305 N C 1.769 177.004 175.510 -0.459 0.000 1.019 305 N CA 1.142 53.876 53.050 -0.525 0.000 0.856 305 N CB -0.227 37.614 38.487 -1.076 0.000 0.993 305 N HN 0.255 nan 8.380 nan 0.000 0.426 306 H N 1.103 119.807 119.070 -0.610 0.000 2.321 306 H HA -0.065 4.490 4.556 -0.002 0.000 0.300 306 H C 1.825 177.058 175.328 -0.159 0.000 1.087 306 H CA 1.825 57.712 56.048 -0.268 0.000 1.319 306 H CB -0.257 29.352 29.762 -0.255 0.000 1.379 306 H HN 0.297 nan 8.280 nan 0.000 0.501 307 H N 0.029 119.001 119.070 -0.164 0.000 2.353 307 H HA -0.137 4.418 4.556 -0.002 0.000 0.298 307 H C 2.689 177.944 175.328 -0.122 0.000 1.103 307 H CA 1.542 57.466 56.048 -0.206 0.000 1.293 307 H CB -0.698 28.982 29.762 -0.136 0.000 1.372 307 H HN 0.351 nan 8.280 nan 0.000 0.501 308 L N 0.142 121.420 121.223 0.091 0.000 2.046 308 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 308 L C 2.897 179.909 176.870 0.238 0.000 1.077 308 L CA 1.017 55.981 54.840 0.207 0.000 0.747 308 L CB -0.513 41.656 42.059 0.183 0.000 0.896 308 L HN 0.239 nan 8.230 nan 0.000 0.432 309 A N -0.524 122.355 122.820 0.098 0.000 1.908 309 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 309 A C 2.314 179.937 177.584 0.065 0.000 1.181 309 A CA 1.955 54.064 52.037 0.120 0.000 0.627 309 A CB -0.824 18.273 19.000 0.162 0.000 0.818 309 A HN 0.207 nan 8.150 nan 0.000 0.445 310 V N -0.232 119.622 119.914 -0.099 0.000 2.323 310 V HA -0.129 3.990 4.120 -0.002 0.000 0.244 310 V C 2.841 178.880 176.094 -0.091 0.000 1.041 310 V CA 1.855 64.061 62.300 -0.157 0.000 1.025 310 V CB -1.452 30.183 31.823 -0.312 0.000 0.656 310 V HN 0.607 nan 8.190 nan 0.000 0.451 311 G N -0.732 108.041 108.800 -0.046 0.000 2.440 311 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.218 311 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.218 311 G C 1.491 176.451 174.900 0.100 0.000 1.154 311 G CA 0.908 45.997 45.100 -0.018 0.000 0.767 311 G HN 0.458 nan 8.290 nan 0.000 0.552 312 F N 0.618 120.689 119.950 0.202 0.000 2.206 312 F HA 0.180 4.706 4.527 -0.002 0.000 0.298 312 F C 2.589 178.470 175.800 0.135 0.000 1.090 312 F CA 1.063 59.192 58.000 0.215 0.000 1.323 312 F CB 0.057 39.157 39.000 0.167 0.000 1.028 312 F HN -0.033 nan 8.300 nan 0.000 0.492 313 K N 0.793 121.327 120.400 0.222 0.000 2.147 313 K HA -0.100 4.219 4.320 -0.002 0.000 0.205 313 K C 1.875 178.511 176.600 0.060 0.000 1.049 313 K CA 1.015 57.372 56.287 0.117 0.000 0.936 313 K CB -0.521 32.015 32.500 0.061 0.000 0.722 313 K HN 0.311 nan 8.250 nan 0.000 0.446 314 L N 0.840 122.080 121.223 0.027 0.000 2.549 314 L HA -0.084 4.255 4.340 -0.002 0.000 0.229 314 L C 1.900 178.846 176.870 0.128 0.000 1.158 314 L CA 0.315 55.137 54.840 -0.030 0.000 0.842 314 L CB -0.135 41.771 42.059 -0.254 0.000 0.952 314 L HN 0.090 nan 8.230 nan 0.000 0.452 315 L N -1.171 120.164 121.223 0.186 0.000 2.509 315 L HA -0.028 4.311 4.340 -0.002 0.000 0.222 315 L C 2.406 179.298 176.870 0.037 0.000 1.123 315 L CA -0.021 54.872 54.840 0.089 0.000 0.856 315 L CB -0.226 41.860 42.059 0.044 0.000 0.985 315 L HN 0.251 nan 8.230 nan 0.000 0.456 316 Q N 0.633 120.463 119.800 0.049 0.000 2.124 316 Q HA -0.060 4.279 4.340 -0.002 0.000 0.202 316 Q C 0.455 176.456 176.000 0.001 0.000 0.977 316 Q CA 0.978 56.803 55.803 0.038 0.000 0.850 316 Q CB -0.061 28.707 28.738 0.050 0.000 0.901 316 Q HN 0.508 nan 8.270 nan 0.000 0.429 317 E N 1.233 121.400 120.200 -0.054 0.000 2.338 317 E HA 0.009 4.358 4.350 -0.002 0.000 0.272 317 E C 0.786 177.306 176.600 -0.132 0.000 1.029 317 E CA -0.113 56.231 56.400 -0.093 0.000 0.872 317 E CB 0.734 30.306 29.700 -0.214 0.000 1.015 317 E HN 0.221 nan 8.360 nan 0.000 0.417 318 E N 1.506 121.709 120.200 0.006 0.000 2.097 318 E HA -0.257 4.092 4.350 -0.002 0.000 0.196 318 E C 1.688 178.304 176.600 0.026 0.000 1.000 318 E CA 1.797 58.217 56.400 0.033 0.000 0.804 318 E CB -0.257 29.495 29.700 0.086 0.000 0.740 318 E HN 0.604 nan 8.360 nan 0.000 0.454 319 H N -1.982 117.097 119.070 0.016 0.000 2.545 319 H HA 0.050 4.605 4.556 -0.002 0.000 0.282 319 H C 1.505 176.842 175.328 0.015 0.000 1.020 319 H CA 0.873 56.928 56.048 0.012 0.000 1.243 319 H CB -0.178 29.588 29.762 0.006 0.000 1.377 319 H HN 0.021 nan 8.280 nan 0.000 0.581 320 C N 0.255 119.385 119.300 -0.284 0.000 3.336 320 C HA 0.109 4.568 4.460 -0.002 0.000 0.291 320 C C 0.588 175.524 174.990 -0.090 0.000 1.363 320 C CA -0.563 58.375 59.018 -0.132 0.000 1.737 320 C CB -0.376 27.264 27.740 -0.166 0.000 2.274 320 C HN 0.520 nan 8.230 nan 0.000 0.663 321 D N 2.019 122.346 120.400 -0.120 0.000 2.470 321 D HA 0.129 4.768 4.640 -0.002 0.000 0.226 321 D C 1.314 177.478 176.300 -0.227 0.000 1.196 321 D CA -0.122 53.780 54.000 -0.164 0.000 0.979 321 D CB -0.039 40.720 40.800 -0.069 0.000 1.059 321 D HN 0.594 nan 8.370 nan 0.000 0.515 322 I N -1.011 119.268 120.570 -0.485 0.000 2.916 322 I HA -0.032 4.136 4.170 -0.002 0.000 0.267 322 I C 0.381 176.246 176.117 -0.419 0.000 1.263 322 I CA 0.675 61.678 61.300 -0.496 0.000 1.471 322 I CB -0.263 37.299 38.000 -0.729 0.000 1.089 322 I HN 0.008 nan 8.210 nan 0.000 0.468 323 F N 0.667 120.523 119.950 -0.156 0.000 2.647 323 F HA 0.376 4.902 4.527 -0.002 0.000 0.300 323 F C 1.823 177.591 175.800 -0.055 0.000 1.106 323 F CA -0.499 57.420 58.000 -0.134 0.000 1.313 323 F CB -0.321 38.548 39.000 -0.219 0.000 1.007 323 F HN 0.051 nan 8.300 nan 0.000 0.536 324 M N 0.343 119.997 119.600 0.090 0.000 2.279 324 M HA -0.178 4.301 4.480 -0.002 0.000 0.264 324 M C 0.941 177.294 176.300 0.088 0.000 1.062 324 M CA 1.698 57.042 55.300 0.074 0.000 1.099 324 M CB -0.024 32.602 32.600 0.044 0.000 1.394 324 M HN 0.030 nan 8.290 nan 0.000 0.426 325 N N 0.341 119.109 118.700 0.114 0.000 2.280 325 N HA 0.204 4.943 4.740 -0.002 0.000 0.192 325 N C 0.082 175.676 175.510 0.139 0.000 1.109 325 N CA 0.145 53.265 53.050 0.117 0.000 0.855 325 N CB 0.201 38.761 38.487 0.121 0.000 0.974 325 N HN 0.350 nan 8.380 nan 0.000 0.482 326 L N 1.360 122.670 121.223 0.145 0.000 2.464 326 L HA 0.103 4.442 4.340 -0.002 0.000 0.264 326 L C 1.267 178.183 176.870 0.076 0.000 1.199 326 L CA -0.034 54.876 54.840 0.118 0.000 0.818 326 L CB 0.235 42.310 42.059 0.028 0.000 1.102 326 L HN 0.114 nan 8.230 nan 0.000 0.473 327 T N -1.736 112.856 114.554 0.063 0.000 2.788 327 T HA 0.084 4.433 4.350 -0.002 0.000 0.287 327 T C 1.000 175.712 174.700 0.020 0.000 1.007 327 T CA -0.624 61.501 62.100 0.040 0.000 1.005 327 T CB 1.301 70.191 68.868 0.036 0.000 1.012 327 T HN 0.613 nan 8.240 nan 0.000 0.530 328 K N 0.298 120.707 120.400 0.015 0.000 2.044 328 K HA -0.220 4.099 4.320 -0.002 0.000 0.210 328 K C 2.265 178.858 176.600 -0.011 0.000 1.049 328 K CA 1.843 58.133 56.287 0.004 0.000 0.927 328 K CB -0.242 32.260 32.500 0.004 0.000 0.713 328 K HN 0.635 nan 8.250 nan 0.000 0.443 329 K N 1.039 121.433 120.400 -0.010 0.000 2.032 329 K HA -0.190 4.129 4.320 -0.002 0.000 0.209 329 K C 2.044 178.623 176.600 -0.035 0.000 1.048 329 K CA 1.823 58.098 56.287 -0.021 0.000 0.927 329 K CB -0.078 32.415 32.500 -0.011 0.000 0.712 329 K HN 0.228 nan 8.250 nan 0.000 0.441 330 Q N -0.252 119.533 119.800 -0.026 0.000 2.050 330 Q HA -0.125 4.214 4.340 -0.002 0.000 0.202 330 Q C 2.317 178.245 176.000 -0.120 0.000 0.980 330 Q CA 1.561 57.333 55.803 -0.053 0.000 0.840 330 Q CB -0.146 28.584 28.738 -0.015 0.000 0.898 330 Q HN 0.260 nan 8.270 nan 0.000 0.424 331 R N 0.538 120.975 120.500 -0.104 0.000 2.091 331 R HA -0.213 4.126 4.340 -0.002 0.000 0.238 331 R C 2.377 178.618 176.300 -0.098 0.000 1.136 331 R CA 1.738 57.764 56.100 -0.123 0.000 0.959 331 R CB -0.234 30.042 30.300 -0.040 0.000 0.856 331 R HN 0.390 nan 8.270 nan 0.000 0.437 332 Q N -0.161 119.595 119.800 -0.073 0.000 2.172 332 Q HA -0.105 4.234 4.340 -0.002 0.000 0.200 332 Q C 1.283 177.233 176.000 -0.084 0.000 0.964 332 Q CA 1.694 57.454 55.803 -0.073 0.000 0.855 332 Q CB 0.177 28.879 28.738 -0.060 0.000 0.918 332 Q HN 0.215 nan 8.270 nan 0.000 0.444 333 T N 1.755 116.256 114.554 -0.089 0.000 2.809 333 T HA -0.078 4.271 4.350 -0.002 0.000 0.260 333 T C 1.815 176.477 174.700 -0.063 0.000 1.039 333 T CA 0.993 63.039 62.100 -0.090 0.000 1.141 333 T CB -0.235 68.583 68.868 -0.083 0.000 0.869 333 T HN 0.333 nan 8.240 nan 0.000 0.437 334 L N 0.965 122.122 121.223 -0.110 0.000 2.042 334 L HA -0.094 4.245 4.340 -0.002 0.000 0.210 334 L C 2.709 179.567 176.870 -0.019 0.000 1.076 334 L CA 1.604 56.361 54.840 -0.139 0.000 0.749 334 L CB -0.219 41.607 42.059 -0.388 0.000 0.893 334 L HN 0.097 nan 8.230 nan 0.000 0.432 335 R N 0.059 120.552 120.500 -0.011 0.000 2.073 335 R HA -0.238 4.101 4.340 -0.002 0.000 0.234 335 R C 2.492 178.799 176.300 0.012 0.000 1.134 335 R CA 1.979 58.100 56.100 0.034 0.000 0.952 335 R CB -0.283 29.933 30.300 -0.140 0.000 0.850 335 R HN 0.355 nan 8.270 nan 0.000 0.433 336 K N 0.261 120.652 120.400 -0.014 0.000 2.032 336 K HA -0.177 4.142 4.320 -0.002 0.000 0.209 336 K C 2.079 178.735 176.600 0.092 0.000 1.048 336 K CA 1.941 58.235 56.287 0.012 0.000 0.927 336 K CB -0.073 32.413 32.500 -0.023 0.000 0.712 336 K HN 0.238 nan 8.250 nan 0.000 0.441 337 M N 0.399 120.071 119.600 0.121 0.000 2.175 337 M HA -0.140 4.339 4.480 -0.002 0.000 0.264 337 M C 2.200 178.587 176.300 0.146 0.000 1.063 337 M CA 1.108 56.505 55.300 0.161 0.000 1.119 337 M CB -0.083 32.609 32.600 0.154 0.000 1.377 337 M HN -0.003 nan 8.290 nan 0.000 0.415 338 V N 0.693 120.722 119.914 0.191 0.000 2.358 338 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 338 V C 2.219 178.457 176.094 0.241 0.000 1.047 338 V CA 1.609 64.072 62.300 0.271 0.000 1.035 338 V CB -0.476 31.639 31.823 0.486 0.000 0.658 338 V HN 0.385 nan 8.190 nan 0.000 0.452 339 I N 0.278 120.970 120.570 0.202 0.000 2.127 339 I HA -0.273 3.896 4.170 -0.002 0.000 0.241 339 I C 2.519 178.694 176.117 0.096 0.000 1.075 339 I CA 2.057 63.434 61.300 0.128 0.000 1.334 339 I CB -0.484 37.540 38.000 0.040 0.000 1.040 339 I HN 0.387 nan 8.210 nan 0.000 0.405 340 D N 0.919 121.373 120.400 0.089 0.000 2.106 340 D HA -0.248 4.391 4.640 -0.002 0.000 0.191 340 D C 2.286 178.622 176.300 0.060 0.000 0.997 340 D CA 1.944 55.987 54.000 0.072 0.000 0.834 340 D CB -0.124 40.730 40.800 0.091 0.000 0.956 340 D HN 0.235 nan 8.370 nan 0.000 0.448 341 M N -0.385 119.257 119.600 0.071 0.000 2.117 341 M HA -0.146 4.333 4.480 -0.002 0.000 0.262 341 M C 2.415 178.756 176.300 0.068 0.000 1.065 341 M CA 0.864 56.196 55.300 0.053 0.000 1.114 341 M CB -0.022 32.607 32.600 0.049 0.000 1.361 341 M HN -0.044 nan 8.290 nan 0.000 0.408 342 V N 0.524 120.502 119.914 0.106 0.000 2.379 342 V HA -0.214 3.905 4.120 -0.002 0.000 0.245 342 V C 2.197 178.359 176.094 0.114 0.000 1.044 342 V CA 1.375 63.758 62.300 0.139 0.000 1.036 342 V CB -0.533 31.392 31.823 0.170 0.000 0.664 342 V HN 0.461 nan 8.190 nan 0.000 0.453 343 L N 0.304 121.571 121.223 0.074 0.000 2.265 343 L HA -0.106 4.233 4.340 -0.002 0.000 0.215 343 L C 2.439 179.324 176.870 0.025 0.000 1.117 343 L CA 1.266 56.129 54.840 0.038 0.000 0.782 343 L CB -0.613 41.457 42.059 0.018 0.000 0.914 343 L HN 0.367 nan 8.230 nan 0.000 0.441 344 A N -0.427 122.404 122.820 0.019 0.000 2.208 344 A HA -0.072 4.247 4.320 -0.002 0.000 0.209 344 A C 2.156 179.705 177.584 -0.060 0.000 1.161 344 A CA 1.209 53.226 52.037 -0.034 0.000 0.782 344 A CB -0.632 18.342 19.000 -0.043 0.000 0.816 344 A HN 0.474 nan 8.150 nan 0.000 0.477 345 T N -2.457 112.127 114.554 0.049 0.000 3.148 345 T HA 0.018 4.367 4.350 -0.002 0.000 0.253 345 T C 0.409 175.190 174.700 0.135 0.000 1.134 345 T CA 0.351 62.532 62.100 0.135 0.000 1.051 345 T CB -0.393 68.642 68.868 0.280 0.000 0.959 345 T HN 0.280 nan 8.240 nan 0.000 0.525 346 D N 1.363 121.806 120.400 0.071 0.000 2.358 346 D HA 0.084 4.723 4.640 -0.002 0.000 0.258 346 D C 1.215 177.554 176.300 0.064 0.000 1.223 346 D CA -0.425 53.617 54.000 0.071 0.000 0.886 346 D CB 0.684 41.505 40.800 0.035 0.000 1.120 346 D HN -0.046 nan 8.370 nan 0.000 0.482 347 M N 2.601 122.270 119.600 0.115 0.000 2.346 347 M HA -0.164 4.315 4.480 -0.002 0.000 0.263 347 M C 1.996 178.376 176.300 0.133 0.000 1.064 347 M CA 0.862 56.250 55.300 0.147 0.000 1.083 347 M CB -1.195 31.499 32.600 0.157 0.000 1.399 347 M HN 0.543 nan 8.290 nan 0.000 0.435 348 S N -0.216 115.536 115.700 0.088 0.000 2.507 348 S HA -0.087 4.382 4.470 -0.002 0.000 0.235 348 S C 1.460 176.093 174.600 0.055 0.000 0.988 348 S CA 0.731 58.974 58.200 0.071 0.000 0.944 348 S CB -0.083 63.145 63.200 0.047 0.000 0.762 348 S HN 0.293 nan 8.310 nan 0.000 0.526 349 K N 0.522 120.942 120.400 0.034 0.000 2.374 349 K HA 0.179 4.497 4.320 -0.002 0.000 0.196 349 K C 1.377 177.964 176.600 -0.022 0.000 1.023 349 K CA 0.543 56.825 56.287 -0.008 0.000 1.103 349 K CB -0.752 31.722 32.500 -0.044 0.000 0.848 349 K HN 0.693 nan 8.250 nan 0.000 0.528 350 H N 1.173 120.211 119.070 -0.054 0.000 2.319 350 H HA -0.084 4.471 4.556 -0.002 0.000 0.299 350 H C 1.781 177.136 175.328 0.045 0.000 1.092 350 H CA 2.007 58.051 56.048 -0.006 0.000 1.302 350 H CB 0.157 30.004 29.762 0.142 0.000 1.373 350 H HN -0.096 nan 8.280 nan 0.000 0.497 351 M N -0.310 119.169 119.600 -0.202 0.000 2.117 351 M HA -0.116 4.363 4.480 -0.002 0.000 0.262 351 M C 2.710 178.918 176.300 -0.153 0.000 1.065 351 M CA 1.661 56.825 55.300 -0.227 0.000 1.114 351 M CB -0.807 31.764 32.600 -0.049 0.000 1.361 351 M HN 0.328 nan 8.290 nan 0.000 0.408 352 S N -0.459 115.186 115.700 -0.090 0.000 2.399 352 S HA -0.084 4.385 4.470 -0.002 0.000 0.231 352 S C 1.744 176.301 174.600 -0.072 0.000 1.022 352 S CA 0.917 59.080 58.200 -0.062 0.000 0.983 352 S CB -0.201 62.976 63.200 -0.038 0.000 0.803 352 S HN 0.328 nan 8.310 nan 0.000 0.480 353 L N 1.037 122.201 121.223 -0.099 0.000 2.095 353 L HA 0.192 4.531 4.340 -0.002 0.000 0.204 353 L C 2.075 178.909 176.870 -0.059 0.000 1.080 353 L CA 1.225 56.020 54.840 -0.074 0.000 0.759 353 L CB -0.920 41.080 42.059 -0.097 0.000 0.914 353 L HN 0.363 nan 8.230 nan 0.000 0.439 354 L N -0.428 120.720 121.223 -0.125 0.000 2.083 354 L HA -0.087 4.252 4.340 -0.002 0.000 0.209 354 L C 2.443 179.274 176.870 -0.066 0.000 1.083 354 L CA 2.046 56.822 54.840 -0.106 0.000 0.752 354 L CB -0.986 40.938 42.059 -0.224 0.000 0.899 354 L HN 0.213 nan 8.230 nan 0.000 0.433 355 A N -0.750 122.027 122.820 -0.072 0.000 1.873 355 A HA -0.228 4.091 4.320 -0.002 0.000 0.215 355 A C 1.969 179.536 177.584 -0.029 0.000 1.186 355 A CA 1.916 53.927 52.037 -0.043 0.000 0.616 355 A CB -0.959 18.017 19.000 -0.040 0.000 0.823 355 A HN 0.521 nan 8.150 nan 0.000 0.442 356 D N -0.794 119.589 120.400 -0.028 0.000 2.178 356 D HA -0.102 4.537 4.640 -0.002 0.000 0.201 356 D C 1.710 178.003 176.300 -0.013 0.000 0.980 356 D CA 0.970 54.958 54.000 -0.019 0.000 0.842 356 D CB -0.106 40.684 40.800 -0.017 0.000 0.948 356 D HN 0.342 nan 8.370 nan 0.000 0.472 357 L N 0.674 121.892 121.223 -0.007 0.000 2.156 357 L HA -0.018 4.321 4.340 -0.002 0.000 0.208 357 L C 1.616 178.479 176.870 -0.011 0.000 1.095 357 L CA 1.617 56.461 54.840 0.006 0.000 0.770 357 L CB -0.119 41.962 42.059 0.036 0.000 0.914 357 L HN -0.162 nan 8.230 nan 0.000 0.439 358 K N -1.337 119.053 120.400 -0.016 0.000 2.148 358 K HA -0.095 4.224 4.320 -0.002 0.000 0.204 358 K C 1.866 178.452 176.600 -0.023 0.000 1.050 358 K CA 1.649 57.924 56.287 -0.021 0.000 0.942 358 K CB -0.169 32.320 32.500 -0.018 0.000 0.724 358 K HN 0.355 nan 8.250 nan 0.000 0.446 359 T N 1.449 115.991 114.554 -0.021 0.000 2.737 359 T HA -0.171 4.178 4.350 -0.002 0.000 0.265 359 T C 1.764 176.448 174.700 -0.027 0.000 1.038 359 T CA 1.398 63.485 62.100 -0.021 0.000 1.144 359 T CB -0.132 68.726 68.868 -0.017 0.000 0.866 359 T HN 0.209 nan 8.240 nan 0.000 0.434 360 M N 0.923 120.507 119.600 -0.028 0.000 2.144 360 M HA -0.121 4.358 4.480 -0.002 0.000 0.260 360 M C 2.048 178.316 176.300 -0.053 0.000 1.067 360 M CA 1.449 56.727 55.300 -0.037 0.000 1.095 360 M CB -0.343 32.237 32.600 -0.032 0.000 1.365 360 M HN 0.055 nan 8.290 nan 0.000 0.406 361 V N 0.250 120.131 119.914 -0.055 0.000 2.358 361 V HA -0.250 3.869 4.120 -0.002 0.000 0.246 361 V C 2.028 178.089 176.094 -0.055 0.000 1.047 361 V CA 2.171 64.430 62.300 -0.069 0.000 1.035 361 V CB -0.794 30.990 31.823 -0.065 0.000 0.658 361 V HN 0.526 nan 8.190 nan 0.000 0.452 362 E N 0.331 120.507 120.200 -0.041 0.000 2.153 362 E HA -0.170 4.179 4.350 -0.002 0.000 0.194 362 E C 1.874 178.454 176.600 -0.033 0.000 0.988 362 E CA 1.753 58.133 56.400 -0.033 0.000 0.811 362 E CB -0.137 29.548 29.700 -0.025 0.000 0.746 362 E HN 0.773 nan 8.360 nan 0.000 0.466 363 T N -0.962 113.571 114.554 -0.036 0.000 3.174 363 T HA 0.106 4.455 4.350 -0.002 0.000 0.269 363 T C 0.313 174.987 174.700 -0.043 0.000 1.017 363 T CA -0.629 61.450 62.100 -0.034 0.000 0.899 363 T CB -0.158 68.693 68.868 -0.028 0.000 1.077 363 T HN 0.009 nan 8.240 nan 0.000 0.552 364 K N 1.842 122.210 120.400 -0.053 0.000 2.451 364 K HA 0.159 4.478 4.320 -0.002 0.000 0.280 364 K C -0.841 175.723 176.600 -0.061 0.000 1.020 364 K CA -0.090 56.157 56.287 -0.066 0.000 1.008 364 K CB 0.389 32.838 32.500 -0.086 0.000 0.917 364 K HN 0.134 nan 8.250 nan 0.000 0.478 365 K N 3.676 124.039 120.400 -0.062 0.000 2.483 365 K HA 0.184 4.503 4.320 -0.002 0.000 0.256 365 K C -1.145 175.416 176.600 -0.065 0.000 0.961 365 K CA -0.860 55.394 56.287 -0.056 0.000 0.873 365 K CB 2.069 34.540 32.500 -0.048 0.000 1.107 365 K HN 0.553 nan 8.250 nan 0.000 0.432 366 V N 2.668 122.544 119.914 -0.064 0.000 2.370 366 V HA 0.380 4.499 4.120 -0.002 0.000 0.279 366 V C 0.314 176.374 176.094 -0.057 0.000 1.029 366 V CA -0.223 62.036 62.300 -0.069 0.000 0.870 366 V CB 1.065 32.843 31.823 -0.076 0.000 0.984 366 V HN 0.874 nan 8.190 nan 0.000 0.451 367 T N 3.223 117.743 114.554 -0.057 0.000 2.667 367 T HA 0.150 4.499 4.350 -0.002 0.000 0.305 367 T C 1.585 176.259 174.700 -0.042 0.000 1.022 367 T CA 0.321 62.393 62.100 -0.047 0.000 0.995 367 T CB 0.560 69.399 68.868 -0.048 0.000 1.026 367 T HN 1.475 nan 8.240 nan 0.000 0.527 368 S N -0.052 115.626 115.700 -0.036 0.000 2.419 368 S HA -0.129 4.340 4.470 -0.002 0.000 0.235 368 S C 2.033 176.614 174.600 -0.032 0.000 1.019 368 S CA 1.173 59.354 58.200 -0.031 0.000 0.982 368 S CB -1.139 62.046 63.200 -0.026 0.000 0.789 368 S HN 0.661 nan 8.310 nan 0.000 0.490 369 S N 0.800 116.478 115.700 -0.035 0.000 2.515 369 S HA 0.330 4.799 4.470 -0.002 0.000 0.231 369 S C 1.455 176.031 174.600 -0.039 0.000 0.987 369 S CA 0.592 58.771 58.200 -0.035 0.000 0.936 369 S CB -0.555 62.622 63.200 -0.038 0.000 0.766 369 S HN 1.202 nan 8.310 nan 0.000 0.528 370 G N 0.775 109.548 108.800 -0.044 0.000 2.149 370 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.235 370 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.235 370 G C -0.111 174.752 174.900 -0.061 0.000 1.018 370 G CA 0.082 45.153 45.100 -0.049 0.000 0.728 370 G HN 0.424 nan 8.290 nan 0.000 0.508 371 V N 0.889 120.762 119.914 -0.067 0.000 2.680 371 V HA 0.612 4.731 4.120 -0.002 0.000 0.309 371 V C 1.029 177.064 176.094 -0.098 0.000 1.052 371 V CA -1.118 61.131 62.300 -0.084 0.000 0.908 371 V CB 1.964 33.737 31.823 -0.083 0.000 1.001 371 V HN 0.327 nan 8.190 nan 0.000 0.431 372 L N 3.691 124.841 121.223 -0.121 0.000 2.485 372 L HA 0.179 4.518 4.340 -0.002 0.000 0.275 372 L C -0.245 176.547 176.870 -0.129 0.000 1.207 372 L CA -0.030 54.733 54.840 -0.128 0.000 0.855 372 L CB 0.387 42.354 42.059 -0.154 0.000 1.114 372 L HN 0.458 nan 8.230 nan 0.000 0.485 373 L N 5.100 126.259 121.223 -0.106 0.000 2.262 373 L HA 0.438 4.777 4.340 -0.002 0.000 0.288 373 L C -0.788 176.026 176.870 -0.093 0.000 1.035 373 L CA 0.147 54.931 54.840 -0.094 0.000 0.820 373 L CB 0.731 42.748 42.059 -0.069 0.000 1.204 373 L HN 0.356 nan 8.230 nan 0.000 0.424 374 L N 5.813 126.972 121.223 -0.106 0.000 2.366 374 L HA 0.398 4.737 4.340 -0.002 0.000 0.266 374 L C 0.474 177.310 176.870 -0.057 0.000 1.010 374 L CA -0.531 54.257 54.840 -0.087 0.000 0.879 374 L CB 1.262 43.249 42.059 -0.121 0.000 1.228 374 L HN 0.603 nan 8.230 nan 0.000 0.439 375 D N 1.465 121.844 120.400 -0.034 0.000 2.075 375 D HA -0.076 4.563 4.640 -0.002 0.000 0.196 375 D C 0.352 176.659 176.300 0.012 0.000 0.985 375 D CA 1.575 55.567 54.000 -0.013 0.000 0.834 375 D CB 0.284 41.079 40.800 -0.009 0.000 0.987 375 D HN 0.524 nan 8.370 nan 0.000 0.452 376 N N -0.849 117.865 118.700 0.023 0.000 2.476 376 N HA 0.075 4.814 4.740 -0.002 0.000 0.276 376 N C 0.531 176.094 175.510 0.089 0.000 1.204 376 N CA -0.551 52.538 53.050 0.064 0.000 0.974 376 N CB 0.833 39.357 38.487 0.063 0.000 1.204 376 N HN 0.014 nan 8.380 nan 0.000 0.543 377 Y N 0.528 120.847 120.300 0.031 0.000 2.274 377 Y HA -0.198 4.351 4.550 -0.002 0.000 0.290 377 Y C 1.663 177.593 175.900 0.051 0.000 1.145 377 Y CA 1.676 59.805 58.100 0.047 0.000 1.203 377 Y CB -0.524 37.958 38.460 0.037 0.000 0.984 377 Y HN 0.533 nan 8.280 nan 0.000 0.533 378 T N 0.021 114.569 114.554 -0.009 0.000 2.788 378 T HA -0.184 4.165 4.350 -0.002 0.000 0.268 378 T C 1.355 175.979 174.700 -0.126 0.000 1.044 378 T CA 1.557 63.606 62.100 -0.084 0.000 1.139 378 T CB -0.309 68.577 68.868 0.030 0.000 0.867 378 T HN 0.439 nan 8.240 nan 0.000 0.454 379 D N 1.147 121.504 120.400 -0.071 0.000 2.117 379 D HA -0.022 4.617 4.640 -0.002 0.000 0.198 379 D C 2.452 178.731 176.300 -0.036 0.000 0.982 379 D CA 0.838 54.810 54.000 -0.047 0.000 0.828 379 D CB -0.153 40.629 40.800 -0.030 0.000 0.967 379 D HN 0.375 nan 8.370 nan 0.000 0.464 380 R N 0.211 120.684 120.500 -0.044 0.000 2.066 380 R HA -0.059 4.280 4.340 -0.002 0.000 0.232 380 R C 2.354 178.674 176.300 0.032 0.000 1.131 380 R CA 0.509 56.671 56.100 0.103 0.000 0.955 380 R CB -0.427 29.971 30.300 0.162 0.000 0.851 380 R HN 0.123 nan 8.270 nan 0.000 0.432 381 I N 1.558 121.961 120.570 -0.280 0.000 2.614 381 I HA -0.227 3.942 4.170 -0.002 0.000 0.258 381 I C 2.376 178.419 176.117 -0.123 0.000 1.189 381 I CA 1.375 62.504 61.300 -0.286 0.000 1.462 381 I CB -0.245 37.398 38.000 -0.596 0.000 1.092 381 I HN 0.169 nan 8.210 nan 0.000 0.442 382 Q N -0.439 119.307 119.800 -0.089 0.000 2.079 382 Q HA -0.142 4.197 4.340 -0.002 0.000 0.200 382 Q C 2.191 178.219 176.000 0.046 0.000 0.974 382 Q CA 1.841 57.631 55.803 -0.022 0.000 0.840 382 Q CB 0.096 28.821 28.738 -0.020 0.000 0.898 382 Q HN 0.434 nan 8.270 nan 0.000 0.430 383 V N 0.956 120.931 119.914 0.101 0.000 2.358 383 V HA -0.256 3.863 4.120 -0.002 0.000 0.246 383 V C 2.277 178.486 176.094 0.192 0.000 1.047 383 V CA 1.317 63.749 62.300 0.220 0.000 1.035 383 V CB -0.456 31.553 31.823 0.310 0.000 0.658 383 V HN 0.365 nan 8.190 nan 0.000 0.452 384 L N -0.581 120.677 121.223 0.059 0.000 2.046 384 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 384 L C 2.787 179.629 176.870 -0.047 0.000 1.077 384 L CA 1.673 56.465 54.840 -0.079 0.000 0.747 384 L CB -0.614 41.334 42.059 -0.185 0.000 0.896 384 L HN 0.225 nan 8.230 nan 0.000 0.432 385 R N -0.136 120.353 120.500 -0.018 0.000 2.073 385 R HA -0.121 4.217 4.340 -0.002 0.000 0.234 385 R C 2.115 178.417 176.300 0.004 0.000 1.134 385 R CA 1.398 57.492 56.100 -0.010 0.000 0.952 385 R CB -0.390 29.904 30.300 -0.010 0.000 0.850 385 R HN 0.473 nan 8.270 nan 0.000 0.433 386 N N 0.604 119.321 118.700 0.028 0.000 2.244 386 N HA -0.164 4.575 4.740 -0.002 0.000 0.183 386 N C 1.804 177.199 175.510 -0.191 0.000 1.016 386 N CA 0.986 54.051 53.050 0.026 0.000 0.866 386 N CB -0.031 38.532 38.487 0.127 0.000 0.980 386 N HN 0.251 nan 8.380 nan 0.000 0.430 387 M N 0.916 120.385 119.600 -0.219 0.000 2.067 387 M HA -0.133 4.346 4.480 -0.002 0.000 0.260 387 M C 1.883 177.982 176.300 -0.335 0.000 1.069 387 M CA 1.428 56.448 55.300 -0.467 0.000 1.117 387 M CB -0.010 32.466 32.600 -0.207 0.000 1.334 387 M HN -0.154 nan 8.290 nan 0.000 0.407 388 V N -0.044 119.765 119.914 -0.175 0.000 2.490 388 V HA -0.283 3.836 4.120 -0.002 0.000 0.250 388 V C 2.367 178.398 176.094 -0.105 0.000 1.061 388 V CA 2.255 64.470 62.300 -0.142 0.000 1.064 388 V CB -1.343 30.419 31.823 -0.102 0.000 0.670 388 V HN 0.621 nan 8.190 nan 0.000 0.461 389 H N -0.443 118.518 119.070 -0.182 0.000 2.363 389 H HA -0.131 4.424 4.556 -0.002 0.000 0.301 389 H C 2.220 177.435 175.328 -0.188 0.000 1.074 389 H CA 2.038 58.010 56.048 -0.127 0.000 1.354 389 H CB -0.573 29.143 29.762 -0.076 0.000 1.397 389 H HN 0.405 nan 8.280 nan 0.000 0.516 390 C N 0.557 119.561 119.300 -0.493 0.000 2.429 390 C HA 0.032 4.491 4.460 -0.002 0.000 0.277 390 C C 3.117 178.001 174.990 -0.177 0.000 1.262 390 C CA 0.988 59.556 59.018 -0.750 0.000 1.733 390 C CB -1.307 25.506 27.740 -1.545 0.000 2.010 390 C HN 0.773 nan 8.230 nan 0.000 0.483 391 A N 0.424 123.172 122.820 -0.121 0.000 1.908 391 A HA -0.254 4.065 4.320 -0.002 0.000 0.218 391 A C 1.888 179.466 177.584 -0.010 0.000 1.181 391 A CA 2.329 54.389 52.037 0.039 0.000 0.627 391 A CB -0.696 18.271 19.000 -0.055 0.000 0.818 391 A HN 0.545 nan 8.150 nan 0.000 0.445 392 D N -0.531 119.842 120.400 -0.046 0.000 2.178 392 D HA -0.049 4.590 4.640 -0.002 0.000 0.201 392 D C 0.988 177.375 176.300 0.144 0.000 0.980 392 D CA 0.838 54.884 54.000 0.076 0.000 0.842 392 D CB -0.091 40.790 40.800 0.135 0.000 0.948 392 D HN 0.395 nan 8.370 nan 0.000 0.472 393 L N 0.297 121.563 121.223 0.071 0.000 3.034 393 L HA 0.182 4.521 4.340 -0.002 0.000 0.245 393 L C 1.186 178.219 176.870 0.272 0.000 1.295 393 L CA -0.102 54.810 54.840 0.119 0.000 1.068 393 L CB 0.398 42.414 42.059 -0.070 0.000 1.426 393 L HN -0.036 nan 8.230 nan 0.000 0.531 394 S N -3.545 112.289 115.700 0.224 0.000 2.540 394 S HA 0.034 4.503 4.470 -0.002 0.000 0.218 394 S C 1.167 175.749 174.600 -0.029 0.000 0.977 394 S CA -0.236 58.095 58.200 0.219 0.000 0.918 394 S CB -0.190 63.195 63.200 0.309 0.000 0.806 394 S HN 0.492 nan 8.310 nan 0.000 0.496 395 N N 3.032 121.688 118.700 -0.075 0.000 2.061 395 N HA -0.059 4.680 4.740 -0.002 0.000 0.193 395 N C -1.374 174.030 175.510 -0.178 0.000 1.030 395 N CA 1.563 54.571 53.050 -0.069 0.000 0.856 395 N CB -0.834 37.675 38.487 0.036 0.000 1.023 395 N HN 0.440 nan 8.380 nan 0.000 0.424 396 P HA -0.011 nan 4.420 nan 0.000 0.245 396 P C 0.770 177.765 177.300 -0.507 0.000 1.212 396 P CA 1.060 63.478 63.100 -1.137 0.000 0.774 396 P CB 0.038 31.222 31.700 -0.859 0.000 0.999 397 T N -5.248 109.127 114.554 -0.297 0.000 3.065 397 T HA 0.151 4.500 4.350 -0.002 0.000 0.252 397 T C 0.952 175.699 174.700 0.078 0.000 1.099 397 T CA 0.012 61.998 62.100 -0.190 0.000 1.063 397 T CB -0.167 68.438 68.868 -0.440 0.000 0.948 397 T HN -0.161 nan 8.240 nan 0.000 0.506 398 K N 2.926 123.350 120.400 0.039 0.000 2.117 398 K HA 0.400 4.719 4.320 -0.002 0.000 0.240 398 K C 0.821 177.482 176.600 0.102 0.000 1.031 398 K CA -0.228 56.095 56.287 0.060 0.000 0.909 398 K CB 0.795 33.323 32.500 0.047 0.000 1.097 398 K HN 0.479 nan 8.250 nan 0.000 0.492 399 S N 0.134 115.885 115.700 0.085 0.000 2.566 399 S HA -0.052 4.417 4.470 -0.002 0.000 0.280 399 S C 1.335 175.972 174.600 0.062 0.000 1.343 399 S CA -0.433 57.800 58.200 0.055 0.000 1.036 399 S CB 0.313 63.526 63.200 0.020 0.000 0.866 399 S HN 0.505 nan 8.310 nan 0.000 0.526 400 L N 1.590 122.807 121.223 -0.010 0.000 2.079 400 L HA -0.079 4.260 4.340 -0.002 0.000 0.210 400 L C 2.607 179.371 176.870 -0.176 0.000 1.081 400 L CA 2.368 57.150 54.840 -0.097 0.000 0.752 400 L CB -1.182 40.674 42.059 -0.338 0.000 0.896 400 L HN 1.032 nan 8.230 nan 0.000 0.433 401 E N -0.646 119.446 120.200 -0.180 0.000 2.085 401 E HA -0.246 4.103 4.350 -0.002 0.000 0.194 401 E C 2.163 178.633 176.600 -0.217 0.000 0.994 401 E CA 1.729 57.999 56.400 -0.217 0.000 0.801 401 E CB -0.171 29.419 29.700 -0.184 0.000 0.743 401 E HN 0.612 nan 8.360 nan 0.000 0.453 402 L N -0.121 121.044 121.223 -0.096 0.000 2.095 402 L HA -0.131 4.208 4.340 -0.002 0.000 0.204 402 L C 2.643 179.569 176.870 0.094 0.000 1.080 402 L CA 0.850 55.650 54.840 -0.066 0.000 0.759 402 L CB -0.613 41.528 42.059 0.137 0.000 0.914 402 L HN 0.245 nan 8.230 nan 0.000 0.439 403 Y N 1.641 122.014 120.300 0.123 0.000 2.165 403 Y HA -0.242 4.307 4.550 -0.001 0.000 0.286 403 Y C 2.620 178.650 175.900 0.216 0.000 1.155 403 Y CA 1.440 59.708 58.100 0.279 0.000 1.164 403 Y CB -0.427 38.167 38.460 0.223 0.000 0.978 403 Y HN 0.028 nan 8.280 nan 0.000 0.513 404 R N -0.174 120.295 120.500 -0.053 0.000 2.115 404 R HA -0.158 4.181 4.340 -0.002 0.000 0.230 404 R C 2.288 178.519 176.300 -0.116 0.000 1.111 404 R CA 1.646 57.659 56.100 -0.146 0.000 0.976 404 R CB -0.290 29.854 30.300 -0.260 0.000 0.870 404 R HN 0.506 nan 8.270 nan 0.000 0.445 405 Q N -0.847 118.810 119.800 -0.238 0.000 2.167 405 Q HA -0.151 4.188 4.340 -0.002 0.000 0.202 405 Q C 1.612 177.542 176.000 -0.117 0.000 0.970 405 Q CA 1.266 56.850 55.803 -0.365 0.000 0.855 405 Q CB -0.028 28.161 28.738 -0.916 0.000 0.911 405 Q HN 0.476 nan 8.270 nan 0.000 0.438 406 W N 0.266 121.649 121.300 0.137 0.000 2.381 406 W HA -0.126 4.532 4.660 -0.002 0.000 0.301 406 W C 2.343 178.939 176.519 0.129 0.000 1.205 406 W CA 0.916 58.405 57.345 0.240 0.000 1.285 406 W CB -0.065 29.602 29.460 0.345 0.000 1.133 406 W HN 0.057 nan 8.180 nan 0.000 0.521 407 T N -0.019 114.697 114.554 0.270 0.000 2.777 407 T HA -0.195 4.154 4.350 -0.002 0.000 0.266 407 T C 1.087 175.756 174.700 -0.051 0.000 1.040 407 T CA 1.688 63.809 62.100 0.035 0.000 1.141 407 T CB -0.514 68.327 68.868 -0.046 0.000 0.868 407 T HN 0.026 nan 8.240 nan 0.000 0.444 408 D N 0.922 121.309 120.400 -0.021 0.000 2.149 408 D HA -0.066 4.573 4.640 -0.002 0.000 0.198 408 D C 2.375 178.636 176.300 -0.066 0.000 0.990 408 D CA 1.062 55.027 54.000 -0.058 0.000 0.839 408 D CB -0.170 40.591 40.800 -0.064 0.000 0.948 408 D HN 0.333 nan 8.370 nan 0.000 0.460 409 R N -0.270 120.243 120.500 0.021 0.000 2.073 409 R HA -0.015 4.324 4.340 -0.002 0.000 0.229 409 R C 2.332 178.605 176.300 -0.046 0.000 1.120 409 R CA 0.375 56.513 56.100 0.063 0.000 0.967 409 R CB -0.249 30.186 30.300 0.225 0.000 0.862 409 R HN 0.110 nan 8.270 nan 0.000 0.436 410 I N 0.428 120.894 120.570 -0.174 0.000 2.315 410 I HA -0.229 3.940 4.170 -0.002 0.000 0.248 410 I C 1.768 177.365 176.117 -0.868 0.000 1.117 410 I CA 1.474 62.325 61.300 -0.748 0.000 1.404 410 I CB 0.072 37.414 38.000 -1.098 0.000 1.071 410 I HN 0.116 nan 8.210 nan 0.000 0.419 411 M N -0.476 118.747 119.600 -0.628 0.000 2.254 411 M HA -0.135 4.344 4.480 -0.002 0.000 0.265 411 M C 2.183 178.069 176.300 -0.690 0.000 1.066 411 M CA 1.286 56.124 55.300 -0.771 0.000 1.123 411 M CB -1.416 30.741 32.600 -0.738 0.000 1.388 411 M HN 0.356 nan 8.290 nan 0.000 0.425 412 E N 0.381 120.373 120.200 -0.346 0.000 2.110 412 E HA -0.236 4.113 4.350 -0.002 0.000 0.193 412 E C 1.935 178.494 176.600 -0.068 0.000 0.988 412 E CA 1.360 57.682 56.400 -0.130 0.000 0.804 412 E CB 0.109 29.776 29.700 -0.056 0.000 0.745 412 E HN 0.596 nan 8.360 nan 0.000 0.458 413 E N -0.740 119.384 120.200 -0.126 0.000 2.046 413 E HA -0.150 4.199 4.350 -0.002 0.000 0.190 413 E C 1.822 178.488 176.600 0.110 0.000 0.982 413 E CA 0.783 57.169 56.400 -0.024 0.000 0.800 413 E CB -0.063 29.599 29.700 -0.063 0.000 0.756 413 E HN 0.230 nan 8.360 nan 0.000 0.449 414 F N 0.194 120.056 119.950 -0.146 0.000 2.134 414 F HA -0.164 4.362 4.527 -0.002 0.000 0.299 414 F C 2.110 177.952 175.800 0.070 0.000 1.097 414 F CA 0.827 58.768 58.000 -0.099 0.000 1.264 414 F CB -0.875 38.006 39.000 -0.198 0.000 1.001 414 F HN 0.131 nan 8.300 nan 0.000 0.479 415 F N 0.336 120.364 119.950 0.131 0.000 2.234 415 F HA -0.159 4.368 4.527 0.000 0.000 0.299 415 F C 2.547 178.350 175.800 0.006 0.000 1.087 415 F CA 0.879 58.899 58.000 0.033 0.000 1.340 415 F CB -1.546 37.452 39.000 -0.003 0.000 1.031 415 F HN 0.108 nan 8.300 nan 0.000 0.500 416 Q N 0.199 120.119 119.800 0.200 0.000 2.124 416 Q HA -0.250 4.089 4.340 -0.002 0.000 0.202 416 Q C 2.296 178.319 176.000 0.037 0.000 0.977 416 Q CA 1.661 57.521 55.803 0.095 0.000 0.850 416 Q CB -0.163 28.614 28.738 0.066 0.000 0.901 416 Q HN 0.537 nan 8.270 nan 0.000 0.429 417 Q N -0.938 118.875 119.800 0.022 0.000 2.167 417 Q HA -0.109 4.230 4.340 -0.002 0.000 0.202 417 Q C 1.848 177.845 176.000 -0.004 0.000 0.970 417 Q CA 1.346 57.088 55.803 -0.102 0.000 0.855 417 Q CB -0.256 28.404 28.738 -0.131 0.000 0.911 417 Q HN 0.480 nan 8.270 nan 0.000 0.438 418 G N 0.919 109.762 108.800 0.072 0.000 2.421 418 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.216 418 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.216 418 G C 0.949 175.884 174.900 0.059 0.000 1.171 418 G CA 1.048 46.192 45.100 0.073 0.000 0.775 418 G HN 0.400 nan 8.290 nan 0.000 0.543 419 D N 0.763 121.191 120.400 0.046 0.000 2.123 419 D HA -0.083 4.556 4.640 -0.002 0.000 0.196 419 D C 2.415 178.758 176.300 0.072 0.000 0.992 419 D CA 0.997 55.025 54.000 0.046 0.000 0.833 419 D CB -0.205 40.618 40.800 0.037 0.000 0.954 419 D HN 0.316 nan 8.370 nan 0.000 0.455 420 K N 0.446 120.889 120.400 0.072 0.000 2.097 420 K HA -0.094 4.225 4.320 -0.002 0.000 0.205 420 K C 2.125 178.859 176.600 0.222 0.000 1.050 420 K CA 0.823 57.187 56.287 0.128 0.000 0.938 420 K CB -0.000 32.544 32.500 0.074 0.000 0.718 420 K HN 0.213 nan 8.250 nan 0.000 0.442 421 E N 0.289 120.630 120.200 0.235 0.000 2.106 421 E HA -0.178 4.171 4.350 -0.002 0.000 0.192 421 E C 2.113 178.792 176.600 0.131 0.000 0.984 421 E CA 0.799 57.341 56.400 0.236 0.000 0.806 421 E CB 0.052 29.881 29.700 0.214 0.000 0.750 421 E HN 0.178 nan 8.360 nan 0.000 0.458 422 R N 1.140 121.702 120.500 0.104 0.000 2.075 422 R HA -0.152 4.187 4.340 -0.002 0.000 0.232 422 R C 1.917 178.259 176.300 0.070 0.000 1.126 422 R CA 1.446 57.593 56.100 0.078 0.000 0.963 422 R CB 0.067 30.413 30.300 0.077 0.000 0.858 422 R HN 0.145 nan 8.270 nan 0.000 0.435 423 E N -0.105 120.141 120.200 0.077 0.000 2.118 423 E HA -0.187 4.161 4.350 -0.002 0.000 0.195 423 E C 1.846 178.482 176.600 0.059 0.000 0.992 423 E CA 1.075 57.514 56.400 0.065 0.000 0.804 423 E CB 0.025 29.768 29.700 0.072 0.000 0.741 423 E HN 0.318 nan 8.360 nan 0.000 0.458 424 R N -0.407 120.136 120.500 0.072 0.000 2.313 424 R HA 0.062 4.401 4.340 -0.002 0.000 0.199 424 R C 1.037 177.355 176.300 0.029 0.000 0.958 424 R CA 0.537 56.666 56.100 0.048 0.000 1.047 424 R CB 0.425 30.755 30.300 0.050 0.000 0.955 424 R HN 0.240 nan 8.270 nan 0.000 0.481 425 G N 1.693 110.514 108.800 0.035 0.000 2.160 425 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.251 425 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.251 425 G C 0.164 175.076 174.900 0.019 0.000 1.008 425 G CA 0.366 45.480 45.100 0.024 0.000 0.724 425 G HN 0.196 nan 8.290 nan 0.000 0.514 426 M N -0.243 119.374 119.600 0.028 0.000 2.283 426 M HA 0.456 4.935 4.480 -0.002 0.000 0.314 426 M C 0.607 176.928 176.300 0.033 0.000 1.153 426 M CA -0.441 54.871 55.300 0.021 0.000 1.084 426 M CB 0.723 33.334 32.600 0.018 0.000 1.468 426 M HN 0.153 nan 8.290 nan 0.000 0.474 427 E N 1.558 121.773 120.200 0.025 0.000 2.324 427 E HA 0.149 4.498 4.350 -0.002 0.000 0.271 427 E C -0.845 175.780 176.600 0.041 0.000 1.028 427 E CA -0.259 56.158 56.400 0.028 0.000 0.890 427 E CB 0.536 30.247 29.700 0.017 0.000 1.004 427 E HN 0.286 nan 8.360 nan 0.000 0.431 428 I N 3.125 123.720 120.570 0.043 0.000 2.471 428 I HA -0.007 4.162 4.170 -0.002 0.000 0.286 428 I C 0.320 176.457 176.117 0.033 0.000 1.079 428 I CA -0.153 61.176 61.300 0.048 0.000 1.398 428 I CB 0.429 38.456 38.000 0.046 0.000 1.403 428 I HN 0.389 nan 8.210 nan 0.000 0.530 429 S N 8.766 124.481 115.700 0.026 0.000 2.546 429 S HA 0.086 4.555 4.470 -0.002 0.000 0.290 429 S C -1.363 173.242 174.600 0.009 0.000 1.290 429 S CA -0.811 57.389 58.200 -0.000 0.000 1.069 429 S CB 0.119 63.293 63.200 -0.043 0.000 0.846 429 S HN 0.487 nan 8.310 nan 0.000 0.495 430 P HA -0.085 nan 4.420 nan 0.000 0.218 430 P C 0.426 177.758 177.300 0.054 0.000 1.148 430 P CA 1.143 64.261 63.100 0.031 0.000 0.822 430 P CB 0.136 31.853 31.700 0.028 0.000 0.784 434 K N 2.120 121.991 120.400 -0.881 0.000 2.280 434 K HA -0.141 4.178 4.320 -0.002 0.000 0.202 434 K C 0.745 176.906 176.600 -0.731 0.000 1.047 434 K CA 0.977 56.411 56.287 -1.420 0.000 0.942 434 K CB -0.076 31.613 32.500 -1.352 0.000 0.739 434 K HN 0.379 nan 8.250 nan 0.000 0.457 435 H N 0.785 119.683 119.070 -0.287 0.000 2.502 435 H HA 0.012 4.568 4.556 -0.000 0.000 0.283 435 H C 1.647 176.913 175.328 -0.103 0.000 1.015 435 H CA 1.770 57.725 56.048 -0.155 0.000 1.298 435 H CB 0.479 30.180 29.762 -0.101 0.000 1.411 435 H HN 0.640 nan 8.280 nan 0.000 0.556 436 T N -3.039 111.511 114.554 -0.006 0.000 3.010 436 T HA 0.417 4.766 4.350 -0.002 0.000 0.252 436 T C 1.137 175.851 174.700 0.023 0.000 0.963 436 T CA 0.183 62.294 62.100 0.017 0.000 0.952 436 T CB -0.042 68.845 68.868 0.031 0.000 1.182 436 T HN 0.236 nan 8.240 nan 0.000 0.495 437 A N 2.042 124.874 122.820 0.020 0.000 2.450 437 A HA 0.607 4.926 4.320 -0.002 0.000 0.255 437 A C 0.486 178.154 177.584 0.139 0.000 1.096 437 A CA -0.234 51.865 52.037 0.104 0.000 0.778 437 A CB 0.141 19.258 19.000 0.195 0.000 1.031 437 A HN 0.475 nan 8.150 nan 0.000 0.494 438 S N 2.781 118.555 115.700 0.124 0.000 2.411 438 S HA 0.273 4.742 4.470 -0.002 0.000 0.294 438 S C 1.093 175.775 174.600 0.137 0.000 1.115 438 S CA -0.606 57.665 58.200 0.119 0.000 1.071 438 S CB 0.393 63.645 63.200 0.088 0.000 0.967 438 S HN 0.637 nan 8.310 nan 0.000 0.488 439 V N 5.250 125.259 119.914 0.158 0.000 2.392 439 V HA -0.127 3.992 4.120 -0.002 0.000 0.249 439 V C 2.206 178.344 176.094 0.074 0.000 1.059 439 V CA 2.072 64.439 62.300 0.112 0.000 1.051 439 V CB -0.854 31.041 31.823 0.119 0.000 0.658 439 V HN 0.755 nan 8.190 nan 0.000 0.455 440 E N 0.066 120.346 120.200 0.133 0.000 2.072 440 E HA -0.115 4.234 4.350 -0.002 0.000 0.190 440 E C 2.237 178.906 176.600 0.116 0.000 0.982 440 E CA 0.887 57.402 56.400 0.192 0.000 0.803 440 E CB -0.276 29.541 29.700 0.195 0.000 0.755 440 E HN 0.504 nan 8.360 nan 0.000 0.453 441 K N 0.235 120.694 120.400 0.099 0.000 2.057 441 K HA -0.032 4.287 4.320 -0.002 0.000 0.207 441 K C 2.241 178.902 176.600 0.103 0.000 1.049 441 K CA 1.344 57.689 56.287 0.097 0.000 0.931 441 K CB -0.076 32.479 32.500 0.092 0.000 0.714 441 K HN -0.026 nan 8.250 nan 0.000 0.440 442 S N 0.907 116.660 115.700 0.089 0.000 2.383 442 S HA -0.116 4.353 4.470 -0.002 0.000 0.227 442 S C 1.826 176.483 174.600 0.095 0.000 1.026 442 S CA 0.952 59.209 58.200 0.095 0.000 0.981 442 S CB -0.076 63.167 63.200 0.072 0.000 0.818 442 S HN 0.249 nan 8.310 nan 0.000 0.472 443 Q N 0.773 120.569 119.800 -0.008 0.000 2.119 443 Q HA 0.028 4.367 4.340 -0.002 0.000 0.201 443 Q C 2.403 178.473 176.000 0.116 0.000 0.972 443 Q CA 0.869 56.658 55.803 -0.023 0.000 0.847 443 Q CB -0.726 27.659 28.738 -0.589 0.000 0.903 443 Q HN 0.430 nan 8.270 nan 0.000 0.433 444 V N 0.127 120.097 119.914 0.092 0.000 2.358 444 V HA -0.174 3.945 4.120 -0.002 0.000 0.246 444 V C 2.279 178.417 176.094 0.072 0.000 1.047 444 V CA 1.913 64.275 62.300 0.103 0.000 1.035 444 V CB -1.149 30.732 31.823 0.098 0.000 0.658 444 V HN 0.415 nan 8.190 nan 0.000 0.452 445 G N -0.874 108.013 108.800 0.145 0.000 2.422 445 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.218 445 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.218 445 G C 1.533 176.612 174.900 0.298 0.000 1.146 445 G CA 0.858 46.101 45.100 0.239 0.000 0.769 445 G HN 0.444 nan 8.290 nan 0.000 0.547 446 F N 1.590 121.606 119.950 0.110 0.000 2.095 446 F HA -0.011 4.515 4.527 -0.002 0.000 0.298 446 F C 2.442 178.287 175.800 0.076 0.000 1.104 446 F CA 0.928 58.988 58.000 0.101 0.000 1.232 446 F CB -0.324 38.719 39.000 0.071 0.000 0.987 446 F HN 0.118 nan 8.300 nan 0.000 0.475 447 I N -0.090 120.465 120.570 -0.025 0.000 2.163 447 I HA -0.272 3.897 4.170 -0.002 0.000 0.240 447 I C 2.059 178.122 176.117 -0.089 0.000 1.081 447 I CA 1.504 62.728 61.300 -0.126 0.000 1.353 447 I CB -0.642 37.342 38.000 -0.027 0.000 1.054 447 I HN 0.005 nan 8.210 nan 0.000 0.407 448 D N 0.261 120.553 120.400 -0.180 0.000 2.149 448 D HA -0.193 4.446 4.640 -0.002 0.000 0.198 448 D C 1.798 177.930 176.300 -0.281 0.000 0.990 448 D CA 1.793 55.590 54.000 -0.338 0.000 0.839 448 D CB -0.189 40.164 40.800 -0.744 0.000 0.948 448 D HN 0.485 nan 8.370 nan 0.000 0.460 449 Y N -1.063 119.295 120.300 0.096 0.000 2.444 449 Y HA 0.331 4.880 4.550 -0.002 0.000 0.249 449 Y C 1.982 177.946 175.900 0.106 0.000 1.134 449 Y CA -0.222 57.943 58.100 0.108 0.000 1.261 449 Y CB 1.003 39.532 38.460 0.114 0.000 1.143 449 Y HN -0.102 nan 8.280 nan 0.000 0.523 450 I N -2.447 118.198 120.570 0.124 0.000 3.814 450 I HA -0.059 4.110 4.170 -0.002 0.000 0.264 450 I C 1.605 177.663 176.117 -0.099 0.000 1.145 450 I CA 0.304 61.606 61.300 0.004 0.000 1.375 450 I CB -0.014 37.922 38.000 -0.107 0.000 1.638 450 I HN -0.169 nan 8.210 nan 0.000 0.432 451 V N 0.952 120.699 119.914 -0.280 0.000 2.323 451 V HA -0.258 3.861 4.120 -0.002 0.000 0.244 451 V C 2.422 178.583 176.094 0.112 0.000 1.041 451 V CA 2.317 64.522 62.300 -0.157 0.000 1.025 451 V CB -0.969 30.631 31.823 -0.371 0.000 0.656 451 V HN 0.449 nan 8.190 nan 0.000 0.451 452 H N 1.470 120.537 119.070 -0.005 0.000 2.293 452 H HA -0.073 4.482 4.556 -0.002 0.000 0.300 452 H C -0.144 175.245 175.328 0.102 0.000 1.082 452 H CA 2.175 58.258 56.048 0.058 0.000 1.308 452 H CB -1.288 28.474 29.762 0.001 0.000 1.375 452 H HN 0.293 nan 8.280 nan 0.000 0.495 453 P HA -0.175 nan 4.420 nan 0.000 0.216 453 P C 1.686 178.977 177.300 -0.014 0.000 1.153 453 P CA 1.295 64.381 63.100 -0.023 0.000 0.858 453 P CB -0.085 31.676 31.700 0.102 0.000 0.789 454 L N -1.853 119.393 121.223 0.038 0.000 2.023 454 L HA -0.005 4.334 4.340 -0.002 0.000 0.205 454 L C 2.108 178.942 176.870 -0.060 0.000 1.073 454 L CA 1.683 56.513 54.840 -0.017 0.000 0.745 454 L CB -1.549 40.469 42.059 -0.068 0.000 0.900 454 L HN -0.060 nan 8.230 nan 0.000 0.435 455 W N 0.707 121.984 121.300 -0.038 0.000 2.425 455 W HA -0.143 4.516 4.660 -0.002 0.000 0.277 455 W C 2.582 179.101 176.519 -0.000 0.000 1.231 455 W CA 1.342 58.687 57.345 0.001 0.000 1.248 455 W CB -0.013 29.423 29.460 -0.040 0.000 1.117 455 W HN 0.455 nan 8.180 nan 0.000 0.568 456 E N -0.515 119.721 120.200 0.060 0.000 2.107 456 E HA -0.160 4.189 4.350 -0.002 0.000 0.191 456 E C 1.674 178.279 176.600 0.010 0.000 0.982 456 E CA 1.875 58.249 56.400 -0.042 0.000 0.809 456 E CB -0.611 28.900 29.700 -0.315 0.000 0.756 456 E HN 0.054 nan 8.360 nan 0.000 0.459 457 T N 0.945 115.502 114.554 0.006 0.000 2.746 457 T HA -0.182 4.167 4.350 -0.002 0.000 0.267 457 T C 1.276 175.996 174.700 0.033 0.000 1.039 457 T CA 1.241 63.346 62.100 0.007 0.000 1.142 457 T CB -0.538 68.334 68.868 0.006 0.000 0.866 457 T HN 0.432 nan 8.240 nan 0.000 0.444 458 W N 2.138 123.375 121.300 -0.106 0.000 2.358 458 W HA -0.090 4.569 4.660 -0.002 0.000 0.303 458 W C 2.446 178.944 176.519 -0.035 0.000 1.208 458 W CA 1.144 58.414 57.345 -0.123 0.000 1.274 458 W CB -0.470 28.811 29.460 -0.297 0.000 1.138 458 W HN 0.302 nan 8.180 nan 0.000 0.515 459 A N 0.601 123.486 122.820 0.108 0.000 1.972 459 A HA -0.242 4.077 4.320 -0.002 0.000 0.219 459 A C 1.610 179.134 177.584 -0.101 0.000 1.169 459 A CA 2.188 54.239 52.037 0.024 0.000 0.635 459 A CB -0.955 18.115 19.000 0.117 0.000 0.810 459 A HN 0.250 nan 8.150 nan 0.000 0.446 460 D N -0.732 119.610 120.400 -0.096 0.000 2.117 460 D HA -0.089 4.550 4.640 -0.002 0.000 0.198 460 D C 1.777 177.976 176.300 -0.167 0.000 0.982 460 D CA 0.992 54.930 54.000 -0.104 0.000 0.828 460 D CB -0.262 40.494 40.800 -0.073 0.000 0.967 460 D HN 0.342 nan 8.370 nan 0.000 0.464 461 L N 0.323 121.393 121.223 -0.255 0.000 2.201 461 L HA -0.058 4.281 4.340 -0.002 0.000 0.212 461 L C 1.619 178.263 176.870 -0.377 0.000 1.105 461 L CA 1.123 55.769 54.840 -0.323 0.000 0.775 461 L CB 0.087 41.889 42.059 -0.429 0.000 0.913 461 L HN 0.070 nan 8.230 nan 0.000 0.440 462 V N -2.938 116.714 119.914 -0.436 0.000 3.276 462 V HA 0.272 4.391 4.120 -0.002 0.000 0.319 462 V C 0.667 176.643 176.094 -0.197 0.000 1.427 462 V CA -0.324 61.765 62.300 -0.351 0.000 1.102 462 V CB -0.995 30.550 31.823 -0.464 0.000 1.020 462 V HN 0.452 nan 8.190 nan 0.000 0.456 463 Q N 3.573 123.276 119.800 -0.161 0.000 2.549 463 Q HA 0.017 4.356 4.340 -0.002 0.000 0.347 463 Q C -1.536 174.415 176.000 -0.080 0.000 1.081 463 Q CA 0.901 56.646 55.803 -0.097 0.000 1.093 463 Q CB 0.778 29.467 28.738 -0.082 0.000 1.067 463 Q HN 0.504 nan 8.270 nan 0.000 0.398 464 P HA 0.174 nan 4.420 nan 0.000 0.278 464 P C -0.581 176.696 177.300 -0.039 0.000 1.502 464 P CA -0.144 62.930 63.100 -0.044 0.000 1.114 464 P CB 0.652 32.333 31.700 -0.032 0.000 1.541 465 D N 1.499 121.871 120.400 -0.046 0.000 2.190 465 D HA -0.146 4.493 4.640 -0.002 0.000 0.200 465 D C 1.539 177.821 176.300 -0.029 0.000 0.992 465 D CA 1.499 55.480 54.000 -0.032 0.000 0.854 465 D CB -0.436 40.350 40.800 -0.024 0.000 0.936 465 D HN 0.256 nan 8.370 nan 0.000 0.462 466 A N 0.122 122.935 122.820 -0.011 0.000 2.379 466 A HA 0.065 4.384 4.320 -0.002 0.000 0.236 466 A C 1.853 179.423 177.584 -0.023 0.000 1.272 466 A CA -0.043 51.998 52.037 0.006 0.000 0.886 466 A CB 0.127 19.238 19.000 0.185 0.000 0.962 466 A HN -0.046 nan 8.150 nan 0.000 0.504 467 Q N 1.192 120.977 119.800 -0.025 0.000 2.084 467 Q HA -0.186 4.153 4.340 -0.002 0.000 0.202 467 Q C 1.121 177.100 176.000 -0.036 0.000 0.978 467 Q CA 2.294 58.087 55.803 -0.017 0.000 0.844 467 Q CB -0.218 28.514 28.738 -0.011 0.000 0.898 467 Q HN 0.639 nan 8.270 nan 0.000 0.426 468 D N -0.197 120.169 120.400 -0.057 0.000 2.133 468 D HA -0.188 4.451 4.640 -0.002 0.000 0.195 468 D C 1.931 178.172 176.300 -0.098 0.000 0.997 468 D CA 1.379 55.343 54.000 -0.060 0.000 0.840 468 D CB -0.251 40.514 40.800 -0.058 0.000 0.947 468 D HN 0.368 nan 8.370 nan 0.000 0.452 469 I N 0.291 120.743 120.570 -0.198 0.000 2.208 469 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 469 I C 2.315 178.311 176.117 -0.202 0.000 1.097 469 I CA 0.552 61.661 61.300 -0.318 0.000 1.363 469 I CB -0.066 37.565 38.000 -0.616 0.000 1.051 469 I HN -0.038 nan 8.210 nan 0.000 0.413 470 L N 0.297 121.464 121.223 -0.095 0.000 2.083 470 L HA -0.245 4.094 4.340 -0.002 0.000 0.209 470 L C 2.033 178.910 176.870 0.012 0.000 1.083 470 L CA 1.884 56.727 54.840 0.005 0.000 0.752 470 L CB -0.802 41.298 42.059 0.068 0.000 0.899 470 L HN 0.248 nan 8.230 nan 0.000 0.433 471 D N -1.664 118.733 120.400 -0.004 0.000 2.144 471 D HA -0.128 4.511 4.640 -0.002 0.000 0.200 471 D C 2.015 178.319 176.300 0.006 0.000 0.978 471 D CA 1.561 55.565 54.000 0.006 0.000 0.833 471 D CB -0.069 40.733 40.800 0.005 0.000 0.961 471 D HN 0.295 nan 8.370 nan 0.000 0.470 472 T N 1.364 115.913 114.554 -0.008 0.000 2.867 472 T HA -0.100 4.249 4.350 -0.002 0.000 0.268 472 T C 1.881 176.585 174.700 0.007 0.000 1.057 472 T CA 0.289 62.394 62.100 0.008 0.000 1.136 472 T CB -0.144 68.732 68.868 0.014 0.000 0.874 472 T HN 0.009 nan 8.240 nan 0.000 0.466 473 L N 1.358 122.562 121.223 -0.032 0.000 2.056 473 L HA 0.014 4.353 4.340 -0.002 0.000 0.207 473 L C 2.211 179.088 176.870 0.012 0.000 1.078 473 L CA 1.823 56.641 54.840 -0.038 0.000 0.749 473 L CB -0.550 41.474 42.059 -0.058 0.000 0.901 473 L HN 0.191 nan 8.230 nan 0.000 0.433 474 E N -0.652 119.551 120.200 0.005 0.000 2.106 474 E HA -0.194 4.155 4.350 -0.002 0.000 0.192 474 E C 1.791 178.421 176.600 0.049 0.000 0.984 474 E CA 1.252 57.645 56.400 -0.011 0.000 0.806 474 E CB -0.070 29.611 29.700 -0.032 0.000 0.750 474 E HN 0.488 nan 8.360 nan 0.000 0.458 475 D N 0.329 120.769 120.400 0.066 0.000 2.097 475 D HA -0.120 4.519 4.640 -0.002 0.000 0.195 475 D C 1.587 177.997 176.300 0.183 0.000 0.989 475 D CA 0.825 54.886 54.000 0.103 0.000 0.827 475 D CB -0.281 40.565 40.800 0.076 0.000 0.966 475 D HN 0.072 nan 8.370 nan 0.000 0.456 476 N N 0.520 119.344 118.700 0.207 0.000 2.188 476 N HA -0.120 4.619 4.740 -0.002 0.000 0.184 476 N C 1.751 177.562 175.510 0.502 0.000 1.018 476 N CA 0.393 53.666 53.050 0.371 0.000 0.858 476 N CB -0.178 38.567 38.487 0.430 0.000 0.989 476 N HN 0.154 nan 8.380 nan 0.000 0.426 477 R N 1.288 121.986 120.500 0.331 0.000 2.081 477 R HA -0.012 4.327 4.340 -0.002 0.000 0.235 477 R C 1.012 177.466 176.300 0.255 0.000 1.131 477 R CA 1.139 57.410 56.100 0.284 0.000 0.960 477 R CB -0.252 30.114 30.300 0.110 0.000 0.856 477 R HN 0.193 nan 8.270 nan 0.000 0.436 478 N N -0.199 118.619 118.700 0.195 0.000 2.331 478 N HA -0.164 4.575 4.740 -0.002 0.000 0.180 478 N C 1.289 176.894 175.510 0.159 0.000 1.019 478 N CA 0.984 54.117 53.050 0.138 0.000 0.881 478 N CB -0.438 38.108 38.487 0.098 0.000 0.972 478 N HN 0.332 nan 8.380 nan 0.000 0.435 479 W N 0.715 122.049 121.300 0.057 0.000 2.379 479 W HA -0.108 4.552 4.660 -0.000 0.000 0.307 479 W C 1.711 178.199 176.519 -0.051 0.000 1.200 479 W CA 1.079 58.410 57.345 -0.023 0.000 1.297 479 W CB -0.530 28.886 29.460 -0.073 0.000 1.140 479 W HN -0.007 nan 8.180 nan 0.000 0.507 480 Y N 0.564 121.001 120.300 0.228 0.000 2.224 480 Y HA -0.285 4.263 4.550 -0.002 0.000 0.289 480 Y C 2.673 178.516 175.900 -0.095 0.000 1.146 480 Y CA 2.255 60.376 58.100 0.036 0.000 1.182 480 Y CB -1.126 37.453 38.460 0.199 0.000 0.983 480 Y HN 0.051 nan 8.280 nan 0.000 0.524 481 Q N 0.490 120.356 119.800 0.110 0.000 2.124 481 Q HA -0.173 4.166 4.340 -0.002 0.000 0.202 481 Q C 2.233 178.193 176.000 -0.066 0.000 0.977 481 Q CA 2.134 57.957 55.803 0.033 0.000 0.850 481 Q CB -0.511 28.254 28.738 0.044 0.000 0.901 481 Q HN 0.390 nan 8.270 nan 0.000 0.429 482 S N -1.269 114.337 115.700 -0.158 0.000 2.515 482 S HA -0.030 4.439 4.470 -0.002 0.000 0.231 482 S C 1.481 175.886 174.600 -0.324 0.000 0.987 482 S CA 0.666 58.730 58.200 -0.228 0.000 0.936 482 S CB -0.105 62.935 63.200 -0.265 0.000 0.766 482 S HN 0.338 nan 8.310 nan 0.000 0.528 483 M N 0.992 120.344 119.600 -0.413 0.000 2.556 483 M HA 0.425 4.903 4.480 -0.002 0.000 0.245 483 M C 0.098 176.299 176.300 -0.166 0.000 1.128 483 M CA 0.059 55.130 55.300 -0.382 0.000 1.069 483 M CB -0.781 31.483 32.600 -0.560 0.000 1.469 483 M HN 0.309 nan 8.290 nan 0.000 0.494 484 I N 1.867 122.376 120.570 -0.100 0.000 2.301 484 I HA 0.167 4.336 4.170 -0.002 0.000 0.292 484 I C -1.498 174.594 176.117 -0.040 0.000 1.046 484 I CA -1.659 59.618 61.300 -0.037 0.000 1.282 484 I CB 0.357 38.357 38.000 0.000 0.000 1.409 484 I HN 0.024 nan 8.210 nan 0.000 0.484 485 P HA 0.000 nan 4.420 nan 0.000 0.216 485 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 485 P CB 0.000 31.690 31.700 -0.017 0.000 0.726