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 3faa_1_B DATA FIRST_RESID 171 DATA SEQUENCE ISEGTTLKDL IYDMTTSGSG SGLPLLVQRT IARTIVLQES IGKGRFGEVW DATA SEQUENCE RGKWRGEEVA VKIFSSREER SWFREAEIYQ TVMLRHENIL GFIAADNKDN DATA SEQUENCE GTWTQLWLVS DYHEHGSLFD YLNRYTVTVE GMIKLALSTA SGLAHLHMEI DATA SEQUENCE XXXXGKPAIA HRDLKSKNIL VKKNGTCCIA DLGLAVRHDS ATDTIDIXXX DATA SEQUENCE HRVGTKRYMA PEVLDDSINM KHFESFKRAD IYAMGLVFWE IARRCSIGGI DATA SEQUENCE HEDYQLPYYD LVPSDPSVEE MRKVVCEQKL RPNIPNRWQS CEALRVMAKI DATA SEQUENCE MRECWYANGA ARLTALRIKK TLSQLSQQEG I 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 171 I HA 0.000 nan 4.170 nan 0.000 0.288 171 I C 0.000 176.182 176.117 0.109 0.000 1.063 171 I CA 0.000 61.372 61.300 0.120 0.000 1.566 171 I CB 0.000 38.126 38.000 0.210 0.000 1.214 172 S N 3.369 119.120 115.700 0.084 0.000 2.572 172 S HA 0.113 4.583 4.470 -0.000 0.000 0.262 172 S C 0.265 174.899 174.600 0.056 0.000 1.375 172 S CA 0.271 58.507 58.200 0.059 0.000 0.996 172 S CB 0.573 63.802 63.200 0.048 0.000 0.892 172 S HN 0.503 nan 8.310 nan 0.000 0.562 173 E N 0.426 120.642 120.200 0.026 0.000 2.374 173 E HA 0.487 4.837 4.350 -0.000 0.000 0.260 173 E C 1.280 177.884 176.600 0.006 0.000 1.101 173 E CA 0.746 57.147 56.400 0.002 0.000 0.907 173 E CB 0.117 29.811 29.700 -0.011 0.000 1.014 173 E HN 0.881 nan 8.360 nan 0.000 0.427 174 G N 1.593 110.384 108.800 -0.015 0.000 2.220 174 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.269 174 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.269 174 G C 0.474 175.392 174.900 0.029 0.000 0.977 174 G CA 0.663 45.761 45.100 -0.005 0.000 0.634 174 G HN 0.535 nan 8.290 nan 0.000 0.539 175 T N 1.658 116.253 114.554 0.068 0.000 2.918 175 T HA 0.520 4.870 4.350 -0.000 0.000 0.302 175 T C 0.717 175.552 174.700 0.224 0.000 1.045 175 T CA 0.851 63.036 62.100 0.142 0.000 1.114 175 T CB 1.456 70.443 68.868 0.199 0.000 0.965 175 T HN 1.058 nan 8.240 nan 0.000 0.540 176 T N 0.176 114.877 114.554 0.246 0.000 2.916 176 T HA 0.472 4.822 4.350 -0.000 0.000 0.292 176 T C 1.012 175.906 174.700 0.324 0.000 1.064 176 T CA -0.992 61.311 62.100 0.339 0.000 1.011 176 T CB 1.102 70.073 68.868 0.173 0.000 1.152 176 T HN 0.163 nan 8.240 nan 0.000 0.510 177 L N 1.000 122.432 121.223 0.349 0.000 2.042 177 L HA 0.021 4.361 4.340 -0.000 0.000 0.210 177 L C 2.410 179.310 176.870 0.049 0.000 1.076 177 L CA 1.910 56.787 54.840 0.061 0.000 0.749 177 L CB -1.175 40.930 42.059 0.076 0.000 0.893 177 L HN 0.772 nan 8.230 nan 0.000 0.432 178 K N -0.337 120.119 120.400 0.093 0.000 1.991 178 K HA -0.172 4.148 4.320 -0.000 0.000 0.212 178 K C 1.895 178.560 176.600 0.107 0.000 1.049 178 K CA 1.746 58.086 56.287 0.088 0.000 0.932 178 K CB -0.555 31.992 32.500 0.079 0.000 0.717 178 K HN 0.307 nan 8.250 nan 0.000 0.441 179 D N 0.560 121.018 120.400 0.096 0.000 2.116 179 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 179 D C 1.977 178.345 176.300 0.114 0.000 0.998 179 D CA 1.161 55.219 54.000 0.097 0.000 0.836 179 D CB -0.187 40.658 40.800 0.076 0.000 0.951 179 D HN 0.106 nan 8.370 nan 0.000 0.449 180 L N 0.611 121.874 121.223 0.067 0.000 1.990 180 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 180 L C 2.698 179.587 176.870 0.032 0.000 1.072 180 L CA 1.003 55.856 54.840 0.021 0.000 0.755 180 L CB -0.340 41.670 42.059 -0.081 0.000 0.889 180 L HN 0.053 nan 8.230 nan 0.000 0.432 181 I N -1.630 118.959 120.570 0.031 0.000 2.233 181 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 181 I C 2.540 178.691 176.117 0.056 0.000 1.093 181 I CA 1.223 62.541 61.300 0.030 0.000 1.380 181 I CB -0.305 37.705 38.000 0.018 0.000 1.067 181 I HN 0.216 nan 8.210 nan 0.000 0.413 182 Y N 2.062 122.366 120.300 0.005 0.000 2.102 182 Y HA -0.374 4.176 4.550 0.000 0.000 0.280 182 Y C 2.184 178.091 175.900 0.011 0.000 1.178 182 Y CA 2.020 60.126 58.100 0.011 0.000 1.146 182 Y CB -0.300 38.168 38.460 0.014 0.000 0.968 182 Y HN 0.229 nan 8.280 nan 0.000 0.504 183 D N 0.246 120.772 120.400 0.211 0.000 2.264 183 D HA -0.172 4.468 4.640 -0.000 0.000 0.208 183 D C 2.155 178.462 176.300 0.012 0.000 0.966 183 D CA 1.774 55.853 54.000 0.132 0.000 0.864 183 D CB -0.284 40.606 40.800 0.150 0.000 0.933 183 D HN 0.703 nan 8.370 nan 0.000 0.499 184 M N -0.887 118.708 119.600 -0.008 0.000 2.334 184 M HA 0.022 4.502 4.480 -0.000 0.000 0.266 184 M C 1.969 178.240 176.300 -0.048 0.000 1.082 184 M CA 0.944 56.235 55.300 -0.015 0.000 1.141 184 M CB -0.460 32.140 32.600 0.001 0.000 1.380 184 M HN -0.327 nan 8.290 nan 0.000 0.440 185 T N 1.633 116.127 114.554 -0.101 0.000 2.595 185 T HA -0.121 4.229 4.350 -0.000 0.000 0.264 185 T C 1.835 176.450 174.700 -0.141 0.000 1.058 185 T CA 2.531 64.551 62.100 -0.133 0.000 1.166 185 T CB -0.676 68.059 68.868 -0.222 0.000 0.863 185 T HN 0.514 nan 8.240 nan 0.000 0.415 186 T N 1.921 116.340 114.554 -0.224 0.000 2.759 186 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 186 T C 2.093 176.757 174.700 -0.059 0.000 1.042 186 T CA 1.317 63.324 62.100 -0.155 0.000 1.140 186 T CB -0.187 68.573 68.868 -0.181 0.000 0.864 186 T HN 0.277 nan 8.240 nan 0.000 0.455 187 S N 0.402 116.079 115.700 -0.038 0.000 2.790 187 S HA 0.383 4.853 4.470 -0.000 0.000 0.162 187 S C 2.406 177.002 174.600 -0.007 0.000 0.792 187 S CA 0.170 58.366 58.200 -0.007 0.000 1.089 187 S CB -1.183 62.025 63.200 0.013 0.000 0.666 187 S HN 0.454 nan 8.310 nan 0.000 0.521 188 G N 1.145 109.944 108.800 -0.000 0.000 2.888 188 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.231 188 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.231 188 G C 0.092 174.992 174.900 -0.001 0.000 1.113 188 G CA 1.562 46.663 45.100 0.002 0.000 0.745 188 G HN 1.065 nan 8.290 nan 0.000 0.647 189 S N -2.381 113.316 115.700 -0.006 0.000 2.777 189 S HA 0.261 4.731 4.470 -0.000 0.000 0.851 189 S C 1.364 175.966 174.600 0.002 0.000 0.780 189 S CA 0.853 59.050 58.200 -0.005 0.000 1.556 189 S CB -1.215 61.983 63.200 -0.004 0.000 1.114 189 S HN 2.329 nan 8.310 nan 0.000 0.404 190 G N 3.356 112.160 108.800 0.006 0.000 4.862 190 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.344 190 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.344 190 G C 0.680 175.596 174.900 0.026 0.000 1.365 190 G CA 1.208 46.319 45.100 0.018 0.000 1.066 190 G HN 2.440 nan 8.290 nan 0.000 0.808 191 S N 1.796 117.506 115.700 0.016 0.000 2.527 191 S HA 0.370 4.840 4.470 -0.000 0.000 0.274 191 S C 1.587 176.220 174.600 0.055 0.000 1.349 191 S CA 0.990 59.202 58.200 0.021 0.000 1.011 191 S CB 0.113 63.317 63.200 0.006 0.000 0.837 191 S HN 2.110 nan 8.310 nan 0.000 0.524 192 G N 0.724 109.581 108.800 0.094 0.000 2.421 192 G HA2 0.327 4.287 3.960 -0.000 0.000 0.238 192 G HA3 0.327 4.287 3.960 -0.000 0.000 0.238 192 G C 0.051 175.000 174.900 0.081 0.000 1.544 192 G CA -0.371 44.820 45.100 0.152 0.000 1.044 192 G HN 0.729 nan 8.290 nan 0.000 0.537 193 L N 0.248 121.513 121.223 0.070 0.000 2.376 193 L HA 0.368 4.708 4.340 -0.000 0.000 0.267 193 L C -2.105 174.784 176.870 0.031 0.000 1.035 193 L CA -1.863 52.992 54.840 0.025 0.000 0.800 193 L CB 1.731 43.777 42.059 -0.021 0.000 1.290 193 L HN 0.188 nan 8.230 nan 0.000 0.462 194 P HA 0.031 nan 4.420 nan 0.000 0.267 194 P C 0.471 177.787 177.300 0.026 0.000 1.205 194 P CA -0.218 62.895 63.100 0.022 0.000 0.765 194 P CB 0.555 32.265 31.700 0.017 0.000 0.828 195 L N 3.584 124.829 121.223 0.037 0.000 2.151 195 L HA -0.236 4.104 4.340 -0.000 0.000 0.215 195 L C 2.007 178.897 176.870 0.033 0.000 1.084 195 L CA 1.792 56.659 54.840 0.046 0.000 0.764 195 L CB -0.935 41.154 42.059 0.050 0.000 0.891 195 L HN 0.431 nan 8.230 nan 0.000 0.435 196 L N -1.699 119.539 121.223 0.024 0.000 2.072 196 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 196 L C 2.342 179.220 176.870 0.012 0.000 1.079 196 L CA 1.316 56.167 54.840 0.019 0.000 0.752 196 L CB -0.314 41.756 42.059 0.019 0.000 0.906 196 L HN -0.006 nan 8.230 nan 0.000 0.436 197 V N -0.484 119.432 119.914 0.004 0.000 2.407 197 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 197 V C 2.500 178.566 176.094 -0.047 0.000 1.055 197 V CA 1.882 64.171 62.300 -0.019 0.000 1.049 197 V CB -0.622 31.181 31.823 -0.033 0.000 0.662 197 V HN 0.544 nan 8.190 nan 0.000 0.455 198 Q N -0.187 119.597 119.800 -0.027 0.000 1.993 198 Q HA -0.269 4.071 4.340 -0.000 0.000 0.202 198 Q C 2.462 178.453 176.000 -0.014 0.000 0.984 198 Q CA 2.050 57.834 55.803 -0.031 0.000 0.837 198 Q CB -0.329 28.425 28.738 0.026 0.000 0.902 198 Q HN 0.531 nan 8.270 nan 0.000 0.423 199 R N 0.358 120.863 120.500 0.008 0.000 2.139 199 R HA -0.147 4.193 4.340 -0.000 0.000 0.243 199 R C 2.015 178.311 176.300 -0.006 0.000 1.145 199 R CA 2.005 58.104 56.100 -0.001 0.000 0.976 199 R CB -0.305 29.996 30.300 0.003 0.000 0.866 199 R HN 0.179 nan 8.270 nan 0.000 0.449 200 T N 0.734 115.294 114.554 0.010 0.000 2.639 200 T HA -0.049 4.301 4.350 -0.000 0.000 0.261 200 T C 1.820 176.570 174.700 0.084 0.000 1.053 200 T CA 1.597 63.726 62.100 0.049 0.000 1.158 200 T CB -0.226 68.685 68.868 0.073 0.000 0.863 200 T HN 0.167 nan 8.240 nan 0.000 0.413 201 I N 1.556 122.132 120.570 0.009 0.000 2.185 201 I HA -0.302 3.868 4.170 -0.000 0.000 0.246 201 I C 2.850 178.997 176.117 0.051 0.000 1.088 201 I CA 1.371 62.609 61.300 -0.103 0.000 1.347 201 I CB -0.507 37.221 38.000 -0.453 0.000 1.041 201 I HN 0.237 nan 8.210 nan 0.000 0.415 202 A N 0.805 123.645 122.820 0.033 0.000 1.841 202 A HA -0.161 4.159 4.320 -0.000 0.000 0.214 202 A C 2.220 179.820 177.584 0.027 0.000 1.195 202 A CA 1.332 53.420 52.037 0.086 0.000 0.611 202 A CB -0.546 18.462 19.000 0.014 0.000 0.835 202 A HN 0.343 nan 8.150 nan 0.000 0.443 203 R N -0.900 119.572 120.500 -0.047 0.000 2.328 203 R HA 0.045 4.385 4.340 -0.000 0.000 0.206 203 R C 0.703 177.020 176.300 0.029 0.000 0.990 203 R CA 0.943 56.996 56.100 -0.079 0.000 1.085 203 R CB -0.261 29.983 30.300 -0.095 0.000 0.998 203 R HN 0.436 nan 8.270 nan 0.000 0.484 204 T N -0.431 114.204 114.554 0.136 0.000 3.144 204 T HA 0.315 4.665 4.350 -0.000 0.000 0.290 204 T C 0.338 175.169 174.700 0.220 0.000 0.966 204 T CA -0.295 61.904 62.100 0.165 0.000 0.907 204 T CB 0.318 69.318 68.868 0.221 0.000 1.152 204 T HN -0.015 nan 8.240 nan 0.000 0.532 205 I N 1.674 122.412 120.570 0.280 0.000 2.945 205 I HA 0.322 4.492 4.170 -0.000 0.000 0.292 205 I C -0.281 175.939 176.117 0.171 0.000 1.093 205 I CA -0.548 60.925 61.300 0.289 0.000 1.336 205 I CB 1.508 39.712 38.000 0.342 0.000 1.435 205 I HN -0.133 nan 8.210 nan 0.000 0.593 206 V N 5.941 125.925 119.914 0.116 0.000 2.325 206 V HA 0.273 4.393 4.120 -0.000 0.000 0.280 206 V C 0.124 176.249 176.094 0.051 0.000 1.016 206 V CA -0.682 61.656 62.300 0.064 0.000 0.818 206 V CB 0.942 32.781 31.823 0.025 0.000 1.019 206 V HN 0.424 nan 8.190 nan 0.000 0.434 207 L N 4.146 125.385 121.223 0.027 0.000 2.490 207 L HA 0.143 4.483 4.340 -0.000 0.000 0.274 207 L C 1.165 178.102 176.870 0.112 0.000 1.201 207 L CA 0.288 55.132 54.840 0.007 0.000 0.869 207 L CB 0.751 42.672 42.059 -0.230 0.000 1.123 207 L HN 0.720 nan 8.230 nan 0.000 0.484 208 Q N 2.491 122.412 119.800 0.202 0.000 2.363 208 Q HA 0.164 4.504 4.340 -0.000 0.000 0.192 208 Q C -0.278 175.890 176.000 0.279 0.000 0.994 208 Q CA 0.678 56.587 55.803 0.176 0.000 0.848 208 Q CB 0.367 29.156 28.738 0.084 0.000 0.987 208 Q HN 0.724 nan 8.270 nan 0.000 0.559 209 E N -0.567 119.795 120.200 0.271 0.000 2.412 209 E HA 0.401 4.751 4.350 -0.000 0.000 0.279 209 E C -1.292 175.070 176.600 -0.396 0.000 0.984 209 E CA -0.539 55.874 56.400 0.021 0.000 0.788 209 E CB 1.360 31.035 29.700 -0.040 0.000 1.277 209 E HN 0.018 nan 8.360 nan 0.000 0.455 210 S N 0.949 115.978 115.700 -1.117 0.000 2.562 210 S HA 0.324 4.794 4.470 -0.000 0.000 0.281 210 S C 0.548 174.835 174.600 -0.522 0.000 1.333 210 S CA -0.469 56.940 58.200 -1.319 0.000 1.052 210 S CB -0.015 62.458 63.200 -1.212 0.000 0.884 210 S HN 0.684 nan 8.310 nan 0.000 0.506 211 I N 1.246 121.610 120.570 -0.344 0.000 3.007 211 I HA 0.669 4.839 4.170 -0.000 0.000 0.333 211 I C 0.130 176.205 176.117 -0.070 0.000 1.489 211 I CA -0.538 60.689 61.300 -0.122 0.000 0.906 211 I CB 0.154 38.159 38.000 0.009 0.000 1.702 211 I HN 0.805 nan 8.210 nan 0.000 0.548 212 G N 1.814 110.542 108.800 -0.119 0.000 2.944 212 G HA2 0.006 3.966 3.960 -0.000 0.000 0.471 212 G HA3 0.006 3.966 3.960 -0.000 0.000 0.471 212 G C -1.135 173.736 174.900 -0.048 0.000 1.388 212 G CA -0.987 44.090 45.100 -0.038 0.000 1.087 212 G HN 0.311 nan 8.290 nan 0.000 0.596 213 K N 0.289 120.636 120.400 -0.090 0.000 2.632 213 K HA 0.937 5.257 4.320 -0.000 0.000 0.267 213 K C 0.697 177.179 176.600 -0.197 0.000 1.028 213 K CA -0.275 55.899 56.287 -0.188 0.000 1.045 213 K CB 1.625 34.026 32.500 -0.165 0.000 1.400 213 K HN 1.801 nan 8.250 nan 0.000 0.522 214 G N -0.588 108.004 108.800 -0.346 0.000 2.368 214 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.302 214 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.302 214 G C 0.205 174.895 174.900 -0.351 0.000 1.329 214 G CA -0.408 44.550 45.100 -0.238 0.000 0.935 214 G HN 0.559 nan 8.290 nan 0.000 0.590 215 R N -0.492 119.977 120.500 -0.052 0.000 2.179 215 R HA -0.279 4.061 4.340 -0.000 0.000 0.238 215 R C 2.437 178.720 176.300 -0.029 0.000 1.119 215 R CA 2.873 58.989 56.100 0.026 0.000 0.915 215 R CB -1.488 28.910 30.300 0.164 0.000 0.870 215 R HN 1.033 nan 8.270 nan 0.000 0.432 216 F N 0.420 120.348 119.950 -0.036 0.000 2.065 216 F HA 0.145 4.672 4.527 0.000 0.000 0.298 216 F C 1.497 177.202 175.800 -0.158 0.000 1.112 216 F CA 1.121 59.054 58.000 -0.111 0.000 1.212 216 F CB -0.924 37.854 39.000 -0.371 0.000 0.975 216 F HN 0.491 nan 8.300 nan 0.000 0.476 217 G N -0.914 106.992 108.800 -1.491 0.000 2.570 217 G HA2 0.329 4.289 3.960 -0.000 0.000 0.072 217 G HA3 0.329 4.289 3.960 -0.000 0.000 0.072 217 G C -1.378 172.908 174.900 -1.023 0.000 1.030 217 G CA -0.259 44.342 45.100 -0.831 0.000 1.277 217 G HN 0.338 nan 8.290 nan 0.000 0.559 218 E N -1.189 118.749 120.200 -0.438 0.000 2.393 218 E HA 0.622 4.972 4.350 -0.000 0.000 0.273 218 E C -1.480 175.274 176.600 0.258 0.000 0.918 218 E CA -0.752 55.575 56.400 -0.121 0.000 0.773 218 E CB 3.357 33.084 29.700 0.044 0.000 1.275 218 E HN 0.273 nan 8.360 nan 0.000 0.451 219 V N 1.647 121.693 119.914 0.221 0.000 2.513 219 V HA 0.457 4.577 4.120 -0.000 0.000 0.299 219 V C -1.201 174.986 176.094 0.154 0.000 1.035 219 V CA -0.579 61.873 62.300 0.252 0.000 0.889 219 V CB 0.815 32.753 31.823 0.191 0.000 0.988 219 V HN 0.578 nan 8.190 nan 0.000 0.440 220 W N 2.615 123.896 121.300 -0.031 0.000 2.882 220 W HA 0.669 5.329 4.660 -0.000 0.000 0.345 220 W C 0.026 176.538 176.519 -0.012 0.000 1.125 220 W CA -0.901 56.420 57.345 -0.041 0.000 1.167 220 W CB 1.447 30.837 29.460 -0.118 0.000 1.431 220 W HN 0.363 nan 8.180 nan 0.000 0.543 221 R N 1.403 122.057 120.500 0.256 0.000 2.221 221 R HA 0.656 4.996 4.340 -0.000 0.000 0.327 221 R C 0.144 176.482 176.300 0.063 0.000 1.033 221 R CA -0.059 56.102 56.100 0.101 0.000 0.887 221 R CB 0.208 30.519 30.300 0.018 0.000 1.057 221 R HN 0.705 nan 8.270 nan 0.000 0.455 222 G N 2.508 111.303 108.800 -0.007 0.000 3.013 222 G HA2 0.467 4.427 3.960 -0.000 0.000 0.278 222 G HA3 0.467 4.427 3.960 -0.000 0.000 0.278 222 G C -1.299 173.585 174.900 -0.025 0.000 1.353 222 G CA -0.631 44.475 45.100 0.010 0.000 1.043 222 G HN 0.455 nan 8.290 nan 0.000 0.523 223 K N -0.470 119.950 120.400 0.032 0.000 2.535 223 K HA 0.205 4.525 4.320 -0.000 0.000 0.250 223 K C -2.160 174.515 176.600 0.126 0.000 0.948 223 K CA -0.528 55.781 56.287 0.038 0.000 0.796 223 K CB 2.941 35.434 32.500 -0.013 0.000 1.216 223 K HN 0.497 nan 8.250 nan 0.000 0.432 224 W N 4.583 125.870 121.300 -0.022 0.000 2.296 224 W HA 0.277 4.937 4.660 0.000 0.000 0.316 224 W C -0.183 176.330 176.519 -0.010 0.000 1.022 224 W CA -0.352 56.990 57.345 -0.006 0.000 1.324 224 W CB 0.587 30.046 29.460 -0.002 0.000 1.227 224 W HN 0.681 nan 8.180 nan 0.000 0.409 225 R N 5.040 125.201 120.500 -0.565 0.000 3.205 225 R HA -0.229 4.111 4.340 -0.000 0.000 0.249 225 R C 1.087 177.241 176.300 -0.243 0.000 0.937 225 R CA 1.144 56.915 56.100 -0.549 0.000 0.641 225 R CB -1.554 28.158 30.300 -0.980 0.000 1.114 225 R HN 1.234 nan 8.270 nan 0.000 0.451 226 G N -0.423 108.298 108.800 -0.133 0.000 3.206 226 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.217 226 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.217 226 G C 0.092 174.981 174.900 -0.017 0.000 1.350 226 G CA 0.346 45.407 45.100 -0.066 0.000 0.836 226 G HN 0.502 nan 8.290 nan 0.000 0.548 227 E N 2.297 122.518 120.200 0.034 0.000 2.442 227 E HA 0.370 4.720 4.350 -0.000 0.000 0.262 227 E C 0.369 176.999 176.600 0.051 0.000 1.004 227 E CA 0.343 56.788 56.400 0.074 0.000 0.928 227 E CB 0.503 30.302 29.700 0.166 0.000 0.937 227 E HN 0.610 nan 8.360 nan 0.000 0.446 228 E N 1.023 121.216 120.200 -0.011 0.000 2.349 228 E HA 0.368 4.718 4.350 -0.000 0.000 0.265 228 E C -0.756 175.813 176.600 -0.053 0.000 1.064 228 E CA -0.359 55.967 56.400 -0.123 0.000 0.886 228 E CB 1.482 30.999 29.700 -0.304 0.000 1.036 228 E HN 0.074 nan 8.360 nan 0.000 0.413 229 V N 0.611 120.469 119.914 -0.093 0.000 3.147 229 V HA 0.472 4.592 4.120 -0.000 0.000 0.299 229 V C -1.398 174.731 176.094 0.058 0.000 1.302 229 V CA -0.771 61.539 62.300 0.016 0.000 1.015 229 V CB 2.221 34.066 31.823 0.037 0.000 1.086 229 V HN 0.770 nan 8.190 nan 0.000 0.437 230 A N 3.156 126.043 122.820 0.112 0.000 2.276 230 A HA 0.838 5.158 4.320 -0.000 0.000 0.316 230 A C -0.903 176.717 177.584 0.060 0.000 1.229 230 A CA -0.427 51.701 52.037 0.151 0.000 0.851 230 A CB 1.151 20.237 19.000 0.143 0.000 1.165 230 A HN 0.779 nan 8.150 nan 0.000 0.513 231 V N 2.743 122.690 119.914 0.055 0.000 2.459 231 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 231 V C 0.144 176.241 176.094 0.004 0.000 1.029 231 V CA -0.655 61.612 62.300 -0.055 0.000 0.874 231 V CB 1.651 33.291 31.823 -0.304 0.000 0.985 231 V HN 0.883 nan 8.190 nan 0.000 0.438 232 K N 5.766 126.195 120.400 0.048 0.000 2.449 232 K HA 0.488 4.808 4.320 -0.000 0.000 0.257 232 K C -0.798 175.932 176.600 0.216 0.000 0.989 232 K CA -0.556 55.837 56.287 0.176 0.000 0.916 232 K CB 1.000 33.635 32.500 0.225 0.000 1.136 232 K HN 0.717 nan 8.250 nan 0.000 0.439 233 I N 4.207 124.821 120.570 0.073 0.000 2.321 233 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 233 I C -1.366 174.914 176.117 0.273 0.000 0.998 233 I CA -0.334 61.033 61.300 0.111 0.000 1.227 233 I CB 0.078 37.927 38.000 -0.252 0.000 1.368 233 I HN 0.391 nan 8.210 nan 0.000 0.466 234 F N 4.454 124.551 119.950 0.245 0.000 2.378 234 F HA 0.488 5.015 4.527 -0.000 0.000 0.325 234 F C 1.203 177.074 175.800 0.118 0.000 1.097 234 F CA -0.576 57.559 58.000 0.225 0.000 1.079 234 F CB 1.222 40.407 39.000 0.307 0.000 1.240 234 F HN 0.596 nan 8.300 nan 0.000 0.519 235 S N -0.619 115.230 115.700 0.249 0.000 2.616 235 S HA 0.186 4.655 4.470 -0.000 0.000 0.277 235 S C 1.097 175.764 174.600 0.112 0.000 1.234 235 S CA -0.265 58.010 58.200 0.124 0.000 1.028 235 S CB 1.453 64.681 63.200 0.047 0.000 0.988 235 S HN 0.687 nan 8.310 nan 0.000 0.522 236 S N 0.812 116.529 115.700 0.028 0.000 2.423 236 S HA -0.254 4.216 4.470 -0.000 0.000 0.238 236 S C 1.960 176.579 174.600 0.031 0.000 1.028 236 S CA 1.763 59.964 58.200 0.000 0.000 1.000 236 S CB -0.611 62.552 63.200 -0.061 0.000 0.797 236 S HN 0.785 nan 8.310 nan 0.000 0.487 237 R N 0.617 121.138 120.500 0.035 0.000 2.092 237 R HA -0.024 4.316 4.340 -0.000 0.000 0.231 237 R C 0.720 177.089 176.300 0.116 0.000 1.119 237 R CA 1.444 57.575 56.100 0.052 0.000 0.970 237 R CB -0.202 30.117 30.300 0.031 0.000 0.864 237 R HN 0.313 nan 8.270 nan 0.000 0.440 238 E N 1.432 121.744 120.200 0.186 0.000 2.301 238 E HA -0.086 4.264 4.350 -0.000 0.000 0.195 238 E C 0.940 177.754 176.600 0.356 0.000 1.171 238 E CA 0.293 56.880 56.400 0.312 0.000 1.142 238 E CB 0.277 30.243 29.700 0.444 0.000 1.218 238 E HN 0.653 nan 8.360 nan 0.000 0.448 239 E N 0.424 120.764 120.200 0.234 0.000 2.150 239 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 239 E C 1.978 178.761 176.600 0.305 0.000 0.985 239 E CA 0.449 56.994 56.400 0.242 0.000 0.814 239 E CB -0.072 29.708 29.700 0.134 0.000 0.752 239 E HN 0.058 nan 8.360 nan 0.000 0.466 240 R N 0.851 121.493 120.500 0.237 0.000 2.115 240 R HA -0.056 4.284 4.340 -0.000 0.000 0.230 240 R C 2.062 178.513 176.300 0.253 0.000 1.111 240 R CA 1.571 57.807 56.100 0.227 0.000 0.976 240 R CB -0.008 30.389 30.300 0.162 0.000 0.870 240 R HN 0.174 nan 8.270 nan 0.000 0.445 241 S N -0.116 115.754 115.700 0.284 0.000 2.387 241 S HA -0.153 4.317 4.470 -0.000 0.000 0.226 241 S C 1.182 175.907 174.600 0.208 0.000 1.026 241 S CA 1.022 59.409 58.200 0.312 0.000 0.972 241 S CB -0.405 63.085 63.200 0.483 0.000 0.814 241 S HN 0.574 nan 8.310 nan 0.000 0.477 242 W N 1.840 123.026 121.300 -0.190 0.000 2.388 242 W HA -0.064 4.596 4.660 0.000 0.000 0.294 242 W C 1.762 178.159 176.519 -0.205 0.000 1.212 242 W CA 0.715 57.615 57.345 -0.742 0.000 1.271 242 W CB -0.529 28.432 29.460 -0.832 0.000 1.126 242 W HN 0.238 nan 8.180 nan 0.000 0.535 243 F N 1.472 121.244 119.950 -0.298 0.000 2.113 243 F HA -0.056 4.471 4.527 -0.000 0.000 0.297 243 F C 2.533 178.118 175.800 -0.357 0.000 1.103 243 F CA 2.217 59.943 58.000 -0.457 0.000 1.248 243 F CB -0.781 38.152 39.000 -0.112 0.000 0.999 243 F HN -0.272 nan 8.300 nan 0.000 0.475 244 R N 0.125 120.473 120.500 -0.254 0.000 2.073 244 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 244 R C 2.305 178.410 176.300 -0.324 0.000 1.134 244 R CA 1.809 57.718 56.100 -0.320 0.000 0.952 244 R CB -0.619 29.626 30.300 -0.091 0.000 0.850 244 R HN 0.426 nan 8.270 nan 0.000 0.433 245 E N 0.279 120.360 120.200 -0.198 0.000 2.077 245 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 245 E C 1.854 178.357 176.600 -0.161 0.000 0.989 245 E CA 1.257 57.609 56.400 -0.079 0.000 0.800 245 E CB -0.029 29.741 29.700 0.117 0.000 0.746 245 E HN 0.354 nan 8.360 nan 0.000 0.452 246 A N 0.967 123.534 122.820 -0.421 0.000 1.902 246 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 246 A C 2.093 179.329 177.584 -0.580 0.000 1.181 246 A CA 1.784 53.496 52.037 -0.542 0.000 0.623 246 A CB -0.627 17.844 19.000 -0.882 0.000 0.818 246 A HN 0.455 nan 8.150 nan 0.000 0.443 247 E N -0.448 119.342 120.200 -0.684 0.000 2.106 247 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 247 E C 1.836 178.172 176.600 -0.439 0.000 0.984 247 E CA 1.023 57.039 56.400 -0.640 0.000 0.806 247 E CB -0.158 28.989 29.700 -0.922 0.000 0.750 247 E HN 0.674 nan 8.360 nan 0.000 0.458 248 I N -0.209 120.125 120.570 -0.392 0.000 2.333 248 I HA -0.211 3.959 4.170 -0.000 0.000 0.246 248 I C 1.636 177.547 176.117 -0.343 0.000 1.106 248 I CA 0.710 61.809 61.300 -0.335 0.000 1.411 248 I CB -0.179 37.620 38.000 -0.335 0.000 1.082 248 I HN 0.181 nan 8.210 nan 0.000 0.420 249 Y N 1.022 121.065 120.300 -0.428 0.000 2.556 249 Y HA -0.222 4.328 4.550 0.000 0.000 0.290 249 Y C 2.020 177.603 175.900 -0.528 0.000 1.149 249 Y CA 1.093 58.904 58.100 -0.482 0.000 1.329 249 Y CB -0.128 37.889 38.460 -0.739 0.000 0.975 249 Y HN 0.281 nan 8.280 nan 0.000 0.561 250 Q N -0.858 118.713 119.800 -0.382 0.000 2.220 250 Q HA 0.083 4.423 4.340 -0.000 0.000 0.205 250 Q C 0.246 176.149 176.000 -0.161 0.000 0.865 250 Q CA -0.123 55.518 55.803 -0.270 0.000 0.960 250 Q CB 0.528 29.091 28.738 -0.291 0.000 1.097 250 Q HN 0.103 nan 8.270 nan 0.000 0.493 251 T N 1.113 115.570 114.554 -0.162 0.000 2.928 251 T HA -0.030 4.320 4.350 -0.000 0.000 0.305 251 T C 1.861 176.519 174.700 -0.069 0.000 1.035 251 T CA 0.189 62.215 62.100 -0.122 0.000 1.145 251 T CB 0.994 69.781 68.868 -0.134 0.000 0.963 251 T HN 0.278 nan 8.240 nan 0.000 0.545 252 V N 3.110 122.987 119.914 -0.061 0.000 2.308 252 V HA -0.348 3.772 4.120 -0.000 0.000 0.251 252 V C 1.468 177.559 176.094 -0.005 0.000 1.055 252 V CA 2.281 64.560 62.300 -0.035 0.000 1.105 252 V CB -0.914 30.884 31.823 -0.041 0.000 0.785 252 V HN 0.935 nan 8.190 nan 0.000 0.479 253 M N -0.485 119.120 119.600 0.008 0.000 2.496 253 M HA 0.369 4.849 4.480 -0.000 0.000 0.330 253 M C 1.407 177.797 176.300 0.149 0.000 1.133 253 M CA -0.063 55.276 55.300 0.064 0.000 0.964 253 M CB 0.994 33.635 32.600 0.068 0.000 1.401 253 M HN 0.461 nan 8.290 nan 0.000 0.520 254 L N 1.510 122.792 121.223 0.099 0.000 2.081 254 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 254 L C 1.345 178.354 176.870 0.233 0.000 1.080 254 L CA 1.751 56.684 54.840 0.155 0.000 0.754 254 L CB -0.388 41.681 42.059 0.016 0.000 0.893 254 L HN 0.264 nan 8.230 nan 0.000 0.433 255 R N -0.076 120.521 120.500 0.161 0.000 2.549 255 R HA -0.039 4.301 4.340 -0.000 0.000 0.336 255 R C -0.867 175.510 176.300 0.127 0.000 0.891 255 R CA 0.646 56.833 56.100 0.146 0.000 1.102 255 R CB -0.452 29.911 30.300 0.105 0.000 0.899 255 R HN 0.590 nan 8.270 nan 0.000 0.407 256 H N 1.083 120.131 119.070 -0.037 0.000 3.046 256 H HA 0.076 4.632 4.556 0.000 0.000 0.363 256 H C 0.253 175.527 175.328 -0.089 0.000 1.203 256 H CA -0.418 55.519 56.048 -0.186 0.000 1.169 256 H CB 1.457 30.896 29.762 -0.539 0.000 1.851 256 H HN 0.666 nan 8.280 nan 0.000 0.546 257 E N 1.810 121.507 120.200 -0.839 0.000 2.164 257 E HA -0.272 4.078 4.350 -0.000 0.000 0.206 257 E C 0.145 176.514 176.600 -0.384 0.000 1.032 257 E CA 1.853 57.901 56.400 -0.587 0.000 0.832 257 E CB 0.046 29.386 29.700 -0.600 0.000 0.742 257 E HN 0.560 nan 8.360 nan 0.000 0.460 258 N N -0.081 118.381 118.700 -0.397 0.000 2.376 258 N HA 0.170 4.910 4.740 -0.000 0.000 0.249 258 N C -0.691 174.880 175.510 0.100 0.000 1.140 258 N CA 0.278 53.301 53.050 -0.045 0.000 0.870 258 N CB 0.871 39.389 38.487 0.051 0.000 1.124 258 N HN 0.125 nan 8.380 nan 0.000 0.505 259 I N 1.371 122.009 120.570 0.112 0.000 2.500 259 I HA 0.121 4.291 4.170 -0.000 0.000 0.286 259 I C -0.279 175.966 176.117 0.212 0.000 1.063 259 I CA -1.073 60.334 61.300 0.179 0.000 1.062 259 I CB 2.418 40.546 38.000 0.213 0.000 1.223 259 I HN -0.136 nan 8.210 nan 0.000 0.435 260 L N 6.471 127.852 121.223 0.264 0.000 2.822 260 L HA -0.046 4.294 4.340 -0.000 0.000 0.288 260 L C 0.905 177.967 176.870 0.320 0.000 1.182 260 L CA 0.664 55.689 54.840 0.309 0.000 0.936 260 L CB -0.133 42.130 42.059 0.340 0.000 1.269 260 L HN 0.734 nan 8.230 nan 0.000 0.476 261 G N 5.734 114.664 108.800 0.217 0.000 2.346 261 G HA2 0.116 4.076 3.960 -0.000 0.000 0.275 261 G HA3 0.116 4.076 3.960 -0.000 0.000 0.275 261 G C -0.389 174.579 174.900 0.112 0.000 1.190 261 G CA -0.477 44.723 45.100 0.167 0.000 1.015 261 G HN 0.647 nan 8.290 nan 0.000 0.441 262 F N 2.815 122.762 119.950 -0.005 0.000 2.410 262 F HA 0.523 5.050 4.527 0.000 0.000 0.334 262 F C 0.950 176.707 175.800 -0.073 0.000 1.134 262 F CA -0.577 57.345 58.000 -0.130 0.000 1.227 262 F CB 0.931 39.882 39.000 -0.082 0.000 1.194 262 F HN 0.312 nan 8.300 nan 0.000 0.571 263 I N 1.798 121.765 120.570 -1.005 0.000 3.746 263 I HA 0.415 4.585 4.170 -0.000 0.000 0.262 263 I C -0.003 175.658 176.117 -0.759 0.000 1.153 263 I CA 0.161 61.072 61.300 -0.648 0.000 1.395 263 I CB 0.588 38.322 38.000 -0.443 0.000 1.589 263 I HN 0.652 nan 8.210 nan 0.000 0.441 264 A N 0.464 122.646 122.820 -1.064 0.000 2.586 264 A HA 0.871 5.191 4.320 -0.000 0.000 0.290 264 A C -1.771 175.705 177.584 -0.179 0.000 1.086 264 A CA -0.082 51.687 52.037 -0.447 0.000 0.665 264 A CB 1.283 20.166 19.000 -0.193 0.000 1.279 264 A HN 0.167 nan 8.150 nan 0.000 0.423 265 A N 0.205 123.144 122.820 0.199 0.000 2.475 265 A HA 0.896 5.216 4.320 -0.000 0.000 0.301 265 A C -1.142 176.660 177.584 0.364 0.000 1.059 265 A CA 0.023 52.295 52.037 0.391 0.000 0.710 265 A CB 1.833 21.076 19.000 0.405 0.000 1.288 265 A HN 1.296 nan 8.150 nan 0.000 0.408 266 D N -0.412 120.259 120.400 0.453 0.000 2.710 266 D HA 0.465 5.105 4.640 -0.000 0.000 0.276 266 D C -1.702 174.627 176.300 0.048 0.000 1.267 266 D CA -0.218 53.915 54.000 0.221 0.000 0.772 266 D CB 1.226 42.045 40.800 0.031 0.000 1.299 266 D HN 0.700 nan 8.370 nan 0.000 0.421 267 N N 0.704 119.336 118.700 -0.114 0.000 2.277 267 N HA 0.432 5.172 4.740 -0.000 0.000 0.286 267 N C -0.606 174.761 175.510 -0.238 0.000 1.140 267 N CA -0.622 52.258 53.050 -0.283 0.000 0.799 267 N CB 2.546 40.834 38.487 -0.332 0.000 1.596 267 N HN 0.321 nan 8.380 nan 0.000 0.473 268 K N 0.122 120.372 120.400 -0.250 0.000 2.401 268 K HA 0.206 4.526 4.320 -0.000 0.000 0.230 268 K C 0.273 176.806 176.600 -0.112 0.000 1.183 268 K CA 0.096 56.267 56.287 -0.194 0.000 0.798 268 K CB -0.098 32.250 32.500 -0.252 0.000 1.455 268 K HN 0.463 nan 8.250 nan 0.000 0.430 269 D N 0.376 120.733 120.400 -0.071 0.000 2.182 269 D HA 0.144 4.784 4.640 -0.000 0.000 0.284 269 D C -0.280 176.018 176.300 -0.004 0.000 1.152 269 D CA 0.339 54.329 54.000 -0.016 0.000 1.032 269 D CB 0.246 41.077 40.800 0.052 0.000 1.140 269 D HN -0.031 nan 8.370 nan 0.000 0.505 270 N N -2.073 116.653 118.700 0.044 0.000 2.629 270 N HA 0.475 5.215 4.740 -0.000 0.000 0.279 270 N C 0.478 176.030 175.510 0.069 0.000 1.344 270 N CA -0.076 52.997 53.050 0.038 0.000 0.789 270 N CB 1.157 39.665 38.487 0.034 0.000 1.508 270 N HN 0.415 nan 8.380 nan 0.000 0.516 271 G N 0.024 108.847 108.800 0.038 0.000 2.668 271 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.429 271 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.429 271 G C 0.983 175.886 174.900 0.005 0.000 1.182 271 G CA 1.854 46.971 45.100 0.028 0.000 0.911 271 G HN 0.547 nan 8.290 nan 0.000 0.631 272 T N -0.152 114.394 114.554 -0.013 0.000 2.897 272 T HA -0.097 4.253 4.350 -0.000 0.000 0.271 272 T C 1.437 175.922 174.700 -0.359 0.000 1.084 272 T CA 2.077 64.061 62.100 -0.193 0.000 1.123 272 T CB -0.196 68.520 68.868 -0.252 0.000 0.865 272 T HN 0.472 nan 8.240 nan 0.000 0.496 273 W N 1.542 122.834 121.300 -0.013 0.000 2.966 273 W HA 0.318 4.978 4.660 0.000 0.000 0.406 273 W C 0.324 176.824 176.519 -0.031 0.000 1.027 273 W CA -0.734 56.602 57.345 -0.014 0.000 1.930 273 W CB -0.555 28.897 29.460 -0.014 0.000 1.144 273 W HN -0.132 nan 8.180 nan 0.000 0.626 274 T N 2.018 116.625 114.554 0.089 0.000 2.933 274 T HA -0.011 4.339 4.350 -0.000 0.000 0.306 274 T C 0.155 174.853 174.700 -0.004 0.000 1.045 274 T CA 0.450 62.553 62.100 0.005 0.000 1.143 274 T CB 0.493 69.325 68.868 -0.061 0.000 1.003 274 T HN 0.067 nan 8.240 nan 0.000 0.540 275 Q N 2.529 122.298 119.800 -0.052 0.000 2.413 275 Q HA 0.422 4.762 4.340 -0.000 0.000 0.258 275 Q C -0.725 175.192 176.000 -0.138 0.000 1.037 275 Q CA -0.367 55.428 55.803 -0.014 0.000 0.764 275 Q CB 1.110 29.851 28.738 0.005 0.000 1.217 275 Q HN 0.549 nan 8.270 nan 0.000 0.490 276 L N 2.209 123.357 121.223 -0.125 0.000 2.292 276 L HA 0.541 4.881 4.340 -0.000 0.000 0.284 276 L C -0.744 176.278 176.870 0.254 0.000 1.065 276 L CA -0.576 53.970 54.840 -0.490 0.000 0.806 276 L CB 0.559 41.911 42.059 -1.179 0.000 1.175 276 L HN 0.456 nan 8.230 nan 0.000 0.431 277 W N 3.528 124.812 121.300 -0.026 0.000 2.962 277 W HA 0.663 5.323 4.660 -0.000 0.000 0.341 277 W C -1.200 175.646 176.519 0.544 0.000 1.155 277 W CA -0.778 56.756 57.345 0.315 0.000 1.165 277 W CB 1.559 31.119 29.460 0.166 0.000 1.435 277 W HN 0.041 nan 8.180 nan 0.000 0.546 278 L N 2.208 123.822 121.223 0.652 0.000 2.476 278 L HA 0.579 4.919 4.340 -0.000 0.000 0.269 278 L C -0.868 176.111 176.870 0.181 0.000 0.965 278 L CA -1.000 54.096 54.840 0.427 0.000 0.845 278 L CB 1.542 43.892 42.059 0.484 0.000 1.259 278 L HN 0.115 nan 8.230 nan 0.000 0.403 279 V N 2.482 122.378 119.914 -0.032 0.000 2.513 279 V HA 0.930 5.050 4.120 -0.000 0.000 0.299 279 V C 0.036 175.936 176.094 -0.323 0.000 1.035 279 V CA -0.384 61.842 62.300 -0.122 0.000 0.889 279 V CB 1.758 33.528 31.823 -0.089 0.000 0.988 279 V HN 0.890 nan 8.190 nan 0.000 0.440 280 S N 2.044 117.625 115.700 -0.199 0.000 2.705 280 S HA 0.506 4.976 4.470 -0.000 0.000 0.280 280 S C -0.976 173.548 174.600 -0.127 0.000 1.174 280 S CA -1.005 57.070 58.200 -0.209 0.000 0.823 280 S CB 1.800 64.898 63.200 -0.170 0.000 1.162 280 S HN 0.577 nan 8.310 nan 0.000 0.487 281 D N 0.280 120.603 120.400 -0.128 0.000 2.364 281 D HA 0.171 4.811 4.640 -0.000 0.000 0.236 281 D C -0.951 175.200 176.300 -0.249 0.000 1.221 281 D CA 0.774 54.675 54.000 -0.166 0.000 0.891 281 D CB 0.229 40.919 40.800 -0.183 0.000 1.190 281 D HN 0.585 nan 8.370 nan 0.000 0.449 282 Y N 0.568 120.612 120.300 -0.428 0.000 2.425 282 Y HA 0.234 4.784 4.550 0.000 0.000 0.344 282 Y C -0.871 174.737 175.900 -0.486 0.000 0.969 282 Y CA -0.697 57.182 58.100 -0.369 0.000 1.052 282 Y CB 1.260 39.633 38.460 -0.145 0.000 1.215 282 Y HN 0.290 nan 8.280 nan 0.000 0.451 283 H N 5.473 124.156 119.070 -0.646 0.000 2.727 283 H HA 0.185 4.741 4.556 -0.000 0.000 0.330 283 H C 0.354 175.269 175.328 -0.689 0.000 0.986 283 H CA -0.481 55.292 56.048 -0.459 0.000 1.251 283 H CB 1.978 31.593 29.762 -0.245 0.000 1.493 283 H HN 0.934 nan 8.280 nan 0.000 0.515 284 E N 1.750 121.733 120.200 -0.362 0.000 2.118 284 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 284 E C 0.906 177.435 176.600 -0.119 0.000 0.992 284 E CA 0.879 57.145 56.400 -0.222 0.000 0.804 284 E CB 0.267 29.935 29.700 -0.054 0.000 0.741 284 E HN 0.523 nan 8.360 nan 0.000 0.458 285 H N -0.410 118.639 119.070 -0.035 0.000 2.518 285 H HA -0.032 4.524 4.556 -0.000 0.000 0.292 285 H C 1.406 176.746 175.328 0.020 0.000 1.068 285 H CA 1.078 57.133 56.048 0.011 0.000 1.275 285 H CB -0.311 29.379 29.762 -0.120 0.000 1.375 285 H HN 0.349 nan 8.280 nan 0.000 0.563 286 G N -0.063 108.772 108.800 0.058 0.000 2.512 286 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.240 286 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.240 286 G C -0.051 174.887 174.900 0.063 0.000 1.246 286 G CA 0.204 45.334 45.100 0.051 0.000 0.919 286 G HN 0.612 nan 8.290 nan 0.000 0.577 287 S N -0.063 115.700 115.700 0.106 0.000 2.562 287 S HA 0.524 4.994 4.470 -0.000 0.000 0.275 287 S C 1.416 176.104 174.600 0.147 0.000 1.281 287 S CA 0.269 58.542 58.200 0.121 0.000 1.045 287 S CB 1.843 65.139 63.200 0.162 0.000 0.962 287 S HN 1.890 nan 8.310 nan 0.000 0.503 288 L N 2.181 123.474 121.223 0.117 0.000 2.064 288 L HA -0.120 4.220 4.340 -0.000 0.000 0.216 288 L C 1.844 178.809 176.870 0.159 0.000 1.077 288 L CA 1.961 56.882 54.840 0.135 0.000 0.766 288 L CB -1.360 40.779 42.059 0.132 0.000 0.890 288 L HN 0.859 nan 8.230 nan 0.000 0.435 289 F N 0.515 120.494 119.950 0.048 0.000 2.043 289 F HA -0.289 4.238 4.527 -0.000 0.000 0.297 289 F C 2.259 177.965 175.800 -0.158 0.000 1.121 289 F CA 2.326 60.302 58.000 -0.040 0.000 1.199 289 F CB -0.512 38.493 39.000 0.008 0.000 0.968 289 F HN 0.224 nan 8.300 nan 0.000 0.478 290 D N -0.853 119.585 120.400 0.063 0.000 2.097 290 D HA -0.241 4.399 4.640 -0.000 0.000 0.195 290 D C 2.057 178.313 176.300 -0.072 0.000 0.989 290 D CA 1.710 55.690 54.000 -0.033 0.000 0.827 290 D CB -0.972 39.922 40.800 0.157 0.000 0.966 290 D HN 0.452 nan 8.370 nan 0.000 0.456 291 Y N 1.096 121.356 120.300 -0.067 0.000 2.193 291 Y HA -0.216 4.334 4.550 -0.000 0.000 0.285 291 Y C 2.013 177.881 175.900 -0.054 0.000 1.166 291 Y CA 1.129 59.229 58.100 -0.000 0.000 1.181 291 Y CB -0.218 38.224 38.460 -0.030 0.000 0.976 291 Y HN -0.104 nan 8.280 nan 0.000 0.520 292 L N 0.598 121.739 121.223 -0.138 0.000 2.313 292 L HA -0.119 4.221 4.340 -0.000 0.000 0.214 292 L C 1.933 178.559 176.870 -0.407 0.000 1.119 292 L CA 1.233 55.921 54.840 -0.254 0.000 0.809 292 L CB -0.881 41.111 42.059 -0.112 0.000 0.933 292 L HN 0.323 nan 8.230 nan 0.000 0.449 293 N N -1.070 117.270 118.700 -0.600 0.000 2.376 293 N HA -0.069 4.671 4.740 -0.000 0.000 0.177 293 N C 1.808 177.105 175.510 -0.355 0.000 1.024 293 N CA 0.295 53.016 53.050 -0.549 0.000 0.893 293 N CB 0.256 38.331 38.487 -0.686 0.000 0.980 293 N HN 0.172 nan 8.380 nan 0.000 0.439 294 R N -0.270 120.010 120.500 -0.367 0.000 2.173 294 R HA 0.106 4.446 4.340 -0.000 0.000 0.208 294 R C -0.003 175.856 176.300 -0.736 0.000 1.035 294 R CA 0.658 56.458 56.100 -0.500 0.000 1.004 294 R CB 0.259 30.269 30.300 -0.483 0.000 0.917 294 R HN 0.165 nan 8.270 nan 0.000 0.462 295 Y N -1.649 118.384 120.300 -0.445 0.000 2.944 295 Y HA 0.340 4.890 4.550 -0.000 0.000 0.312 295 Y C 0.239 175.870 175.900 -0.448 0.000 1.417 295 Y CA -0.792 57.028 58.100 -0.468 0.000 1.105 295 Y CB 1.294 39.354 38.460 -0.668 0.000 1.364 295 Y HN -0.162 nan 8.280 nan 0.000 0.540 296 T N -1.166 113.265 114.554 -0.205 0.000 2.903 296 T HA 0.684 5.034 4.350 -0.000 0.000 0.299 296 T C -0.918 173.652 174.700 -0.217 0.000 1.093 296 T CA -0.752 61.185 62.100 -0.272 0.000 1.002 296 T CB 1.068 69.698 68.868 -0.397 0.000 1.127 296 T HN 0.839 nan 8.240 nan 0.000 0.488 297 V N -0.709 119.095 119.914 -0.183 0.000 3.345 297 V HA 0.992 5.112 4.120 -0.000 0.000 0.308 297 V C 0.212 176.232 176.094 -0.123 0.000 1.168 297 V CA -0.297 61.921 62.300 -0.136 0.000 1.024 297 V CB 1.168 32.930 31.823 -0.101 0.000 1.211 297 V HN 1.438 nan 8.190 nan 0.000 0.461 298 T N -2.820 111.671 114.554 -0.105 0.000 2.910 298 T HA 0.516 4.866 4.350 -0.000 0.000 0.287 298 T C 0.835 175.472 174.700 -0.105 0.000 1.050 298 T CA 0.080 62.125 62.100 -0.092 0.000 1.011 298 T CB 1.338 70.163 68.868 -0.073 0.000 1.195 298 T HN 0.667 nan 8.240 nan 0.000 0.540 299 V N 0.892 120.747 119.914 -0.098 0.000 2.317 299 V HA -0.175 3.945 4.120 -0.000 0.000 0.251 299 V C 2.772 178.801 176.094 -0.109 0.000 1.065 299 V CA 2.609 64.842 62.300 -0.111 0.000 1.049 299 V CB -0.951 30.819 31.823 -0.090 0.000 0.651 299 V HN 1.052 nan 8.190 nan 0.000 0.450 300 E N -0.017 120.130 120.200 -0.088 0.000 2.072 300 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 300 E C 2.299 178.843 176.600 -0.093 0.000 0.985 300 E CA 1.238 57.588 56.400 -0.084 0.000 0.801 300 E CB -0.409 29.251 29.700 -0.067 0.000 0.750 300 E HN 0.578 nan 8.360 nan 0.000 0.452 301 G N 1.322 110.067 108.800 -0.092 0.000 2.418 301 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 301 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 301 G C 1.557 176.392 174.900 -0.107 0.000 1.158 301 G CA 0.815 45.862 45.100 -0.088 0.000 0.771 301 G HN 0.254 nan 8.290 nan 0.000 0.545 302 M N 0.072 119.591 119.600 -0.136 0.000 2.086 302 M HA -0.018 4.462 4.480 -0.000 0.000 0.261 302 M C 2.542 178.717 176.300 -0.209 0.000 1.067 302 M CA 1.467 56.658 55.300 -0.181 0.000 1.116 302 M CB -0.243 32.222 32.600 -0.226 0.000 1.348 302 M HN 0.244 nan 8.290 nan 0.000 0.407 303 I N 0.272 120.731 120.570 -0.186 0.000 2.264 303 I HA -0.345 3.825 4.170 -0.000 0.000 0.248 303 I C 2.353 178.375 176.117 -0.158 0.000 1.111 303 I CA 1.163 62.353 61.300 -0.182 0.000 1.382 303 I CB -0.511 37.407 38.000 -0.137 0.000 1.060 303 I HN 0.292 nan 8.210 nan 0.000 0.418 304 K N 0.686 121.009 120.400 -0.129 0.000 2.025 304 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 304 K C 2.129 178.659 176.600 -0.116 0.000 1.049 304 K CA 1.276 57.498 56.287 -0.109 0.000 0.933 304 K CB -0.404 32.038 32.500 -0.098 0.000 0.714 304 K HN 0.356 nan 8.250 nan 0.000 0.438 305 L N 0.582 121.730 121.223 -0.125 0.000 2.027 305 L HA -0.154 4.186 4.340 -0.000 0.000 0.206 305 L C 2.715 179.509 176.870 -0.127 0.000 1.074 305 L CA 1.237 56.010 54.840 -0.110 0.000 0.745 305 L CB -0.808 41.202 42.059 -0.083 0.000 0.898 305 L HN 0.135 nan 8.230 nan 0.000 0.433 306 A N 0.275 122.946 122.820 -0.249 0.000 1.845 306 A HA -0.222 4.098 4.320 -0.000 0.000 0.215 306 A C 2.320 179.771 177.584 -0.221 0.000 1.195 306 A CA 1.517 53.280 52.037 -0.457 0.000 0.616 306 A CB -0.917 17.628 19.000 -0.760 0.000 0.832 306 A HN 0.367 nan 8.150 nan 0.000 0.443 307 L N 0.567 121.690 121.223 -0.166 0.000 2.043 307 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 307 L C 2.941 179.805 176.870 -0.011 0.000 1.075 307 L CA 2.503 57.301 54.840 -0.070 0.000 0.752 307 L CB -0.463 41.554 42.059 -0.070 0.000 0.891 307 L HN 0.671 nan 8.230 nan 0.000 0.432 308 S N -1.868 113.817 115.700 -0.025 0.000 2.345 308 S HA -0.199 4.271 4.470 -0.000 0.000 0.220 308 S C 1.827 176.457 174.600 0.050 0.000 1.031 308 S CA 1.629 59.831 58.200 0.002 0.000 0.996 308 S CB -1.009 62.167 63.200 -0.040 0.000 0.882 308 S HN 0.434 nan 8.310 nan 0.000 0.445 309 T N 2.690 117.285 114.554 0.069 0.000 2.737 309 T HA -0.008 4.342 4.350 -0.000 0.000 0.269 309 T C 2.126 176.904 174.700 0.130 0.000 1.040 309 T CA 1.575 63.746 62.100 0.119 0.000 1.142 309 T CB -0.812 68.177 68.868 0.202 0.000 0.861 309 T HN 0.649 nan 8.240 nan 0.000 0.456 310 A N 0.764 123.689 122.820 0.175 0.000 1.874 310 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 310 A C 2.550 180.179 177.584 0.075 0.000 1.189 310 A CA 1.784 53.906 52.037 0.141 0.000 0.615 310 A CB -1.119 18.011 19.000 0.218 0.000 0.830 310 A HN 0.432 nan 8.150 nan 0.000 0.443 311 S N -0.481 115.271 115.700 0.086 0.000 2.387 311 S HA -0.117 4.353 4.470 -0.000 0.000 0.230 311 S C 1.924 176.603 174.600 0.131 0.000 1.035 311 S CA 2.101 60.360 58.200 0.098 0.000 1.014 311 S CB -0.590 62.674 63.200 0.105 0.000 0.836 311 S HN 0.705 nan 8.310 nan 0.000 0.466 312 G N 0.813 109.703 108.800 0.150 0.000 2.408 312 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.213 312 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.213 312 G C 1.278 176.221 174.900 0.070 0.000 1.177 312 G CA 0.687 45.897 45.100 0.184 0.000 0.802 312 G HN 0.515 nan 8.290 nan 0.000 0.533 313 L N 1.432 122.656 121.223 0.002 0.000 2.450 313 L HA 0.235 4.575 4.340 -0.000 0.000 0.224 313 L C 2.711 179.410 176.870 -0.285 0.000 1.149 313 L CA 1.594 56.347 54.840 -0.145 0.000 0.816 313 L CB -0.250 41.700 42.059 -0.182 0.000 0.932 313 L HN 0.214 nan 8.230 nan 0.000 0.449 314 A N -1.891 120.858 122.820 -0.118 0.000 1.975 314 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 314 A C 2.324 179.889 177.584 -0.033 0.000 1.170 314 A CA 1.113 53.104 52.037 -0.078 0.000 0.656 314 A CB -0.844 18.152 19.000 -0.006 0.000 0.821 314 A HN 0.651 nan 8.150 nan 0.000 0.449 315 H N -0.515 118.459 119.070 -0.161 0.000 2.502 315 H HA 0.140 4.696 4.556 0.000 0.000 0.283 315 H C 1.780 177.051 175.328 -0.095 0.000 1.015 315 H CA 0.806 56.727 56.048 -0.212 0.000 1.298 315 H CB 0.063 29.488 29.762 -0.562 0.000 1.411 315 H HN 0.383 nan 8.280 nan 0.000 0.556 316 L N -0.102 121.103 121.223 -0.030 0.000 2.027 316 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 316 L C 2.247 179.191 176.870 0.123 0.000 1.074 316 L CA 1.242 56.094 54.840 0.019 0.000 0.745 316 L CB -0.398 41.703 42.059 0.069 0.000 0.898 316 L HN 0.454 nan 8.230 nan 0.000 0.433 317 H N -1.527 117.548 119.070 0.008 0.000 2.428 317 H HA -0.071 4.485 4.556 0.000 0.000 0.296 317 H C 1.269 176.620 175.328 0.038 0.000 1.062 317 H CA -0.293 55.789 56.048 0.056 0.000 1.350 317 H CB 0.209 29.997 29.762 0.043 0.000 1.403 317 H HN 0.251 nan 8.280 nan 0.000 0.533 318 M N 2.102 121.748 119.600 0.077 0.000 2.250 318 M HA -0.042 4.438 4.480 -0.000 0.000 0.337 318 M C 0.024 176.305 176.300 -0.032 0.000 1.161 318 M CA 0.636 55.937 55.300 0.001 0.000 1.088 318 M CB 0.695 33.246 32.600 -0.081 0.000 1.639 318 M HN 0.182 nan 8.290 nan 0.000 0.447 319 E N 4.214 124.412 120.200 -0.003 0.000 2.299 319 E HA 0.733 5.083 4.350 -0.000 0.000 0.265 319 E C -1.558 175.021 176.600 -0.035 0.000 0.911 319 E CA -0.733 55.656 56.400 -0.018 0.000 0.789 319 E CB 1.668 31.384 29.700 0.027 0.000 1.246 319 E HN 0.789 nan 8.360 nan 0.000 0.427 326 K N 0.596 120.960 120.400 -0.061 0.000 2.575 326 K HA 0.405 4.725 4.320 -0.000 0.000 0.255 326 K C -3.064 173.478 176.600 -0.096 0.000 0.953 326 K CA -1.281 54.959 56.287 -0.078 0.000 0.840 326 K CB 3.100 35.552 32.500 -0.080 0.000 1.303 326 K HN 0.431 nan 8.250 nan 0.000 0.438 327 P HA 0.133 nan 4.420 nan 0.000 0.274 327 P C -0.696 176.549 177.300 -0.092 0.000 1.237 327 P CA -0.342 62.679 63.100 -0.132 0.000 0.793 327 P CB 1.103 32.709 31.700 -0.156 0.000 0.977 328 A N 2.653 125.434 122.820 -0.065 0.000 2.340 328 A HA 0.541 4.861 4.320 -0.000 0.000 0.268 328 A C 0.201 177.859 177.584 0.122 0.000 1.100 328 A CA -0.488 51.596 52.037 0.078 0.000 0.803 328 A CB -0.282 18.863 19.000 0.242 0.000 1.043 328 A HN 0.500 nan 8.150 nan 0.000 0.488 329 I N 1.020 121.731 120.570 0.236 0.000 2.545 329 I HA 0.537 4.707 4.170 -0.000 0.000 0.292 329 I C 0.282 176.606 176.117 0.345 0.000 1.040 329 I CA -0.490 60.959 61.300 0.247 0.000 1.068 329 I CB 2.148 40.184 38.000 0.060 0.000 1.251 329 I HN 0.702 nan 8.210 nan 0.000 0.424 330 A N 3.615 126.604 122.820 0.282 0.000 2.317 330 A HA 0.371 4.691 4.320 -0.000 0.000 0.327 330 A C 0.316 177.974 177.584 0.123 0.000 1.178 330 A CA -0.357 51.741 52.037 0.101 0.000 0.817 330 A CB 0.473 19.388 19.000 -0.142 0.000 1.189 330 A HN 0.953 nan 8.150 nan 0.000 0.489 331 H N 1.570 120.702 119.070 0.103 0.000 2.403 331 H HA 0.026 4.582 4.556 -0.000 0.000 0.298 331 H C 0.861 176.203 175.328 0.023 0.000 1.059 331 H CA 1.522 57.600 56.048 0.049 0.000 1.363 331 H CB -0.016 29.783 29.762 0.061 0.000 1.410 331 H HN 0.785 nan 8.280 nan 0.000 0.528 332 R N -0.249 120.414 120.500 0.271 0.000 4.000 332 R HA -0.209 4.131 4.340 -0.000 0.000 0.362 332 R C -0.820 175.629 176.300 0.248 0.000 1.183 332 R CA 1.133 57.352 56.100 0.198 0.000 1.011 332 R CB -1.812 28.524 30.300 0.061 0.000 1.501 332 R HN 0.556 nan 8.270 nan 0.000 0.553 333 D N -0.201 120.441 120.400 0.404 0.000 4.082 333 D HA 0.183 4.823 4.640 -0.000 0.000 0.255 333 D C -0.508 175.726 176.300 -0.109 0.000 1.427 333 D CA -0.181 53.950 54.000 0.219 0.000 0.804 333 D CB 0.234 41.178 40.800 0.239 0.000 1.364 333 D HN 0.071 nan 8.370 nan 0.000 0.809 334 L N 1.686 122.715 121.223 -0.324 0.000 2.417 334 L HA 0.469 4.809 4.340 -0.000 0.000 0.268 334 L C 0.077 176.730 176.870 -0.361 0.000 1.158 334 L CA 0.298 54.844 54.840 -0.490 0.000 0.819 334 L CB 0.792 42.672 42.059 -0.297 0.000 1.112 334 L HN 0.321 nan 8.230 nan 0.000 0.458 335 K N -0.625 119.565 120.400 -0.351 0.000 2.841 335 K HA 0.029 4.349 4.320 -0.000 0.000 0.298 335 K C 0.263 176.766 176.600 -0.162 0.000 1.137 335 K CA -0.084 55.891 56.287 -0.520 0.000 0.937 335 K CB 0.310 32.131 32.500 -1.132 0.000 1.377 335 K HN 0.428 nan 8.250 nan 0.000 0.390 336 S N 1.366 117.101 115.700 0.058 0.000 2.413 336 S HA -0.282 4.188 4.470 -0.000 0.000 0.237 336 S C 1.257 175.975 174.600 0.197 0.000 1.044 336 S CA 1.600 59.935 58.200 0.225 0.000 1.024 336 S CB -0.456 63.013 63.200 0.448 0.000 0.829 336 S HN 0.673 nan 8.310 nan 0.000 0.475 337 K N 0.950 121.403 120.400 0.089 0.000 2.432 337 K HA 0.181 4.501 4.320 -0.000 0.000 0.196 337 K C 0.325 176.935 176.600 0.017 0.000 1.038 337 K CA 0.456 56.763 56.287 0.033 0.000 0.986 337 K CB -0.015 32.399 32.500 -0.144 0.000 0.782 337 K HN 0.289 nan 8.250 nan 0.000 0.485 338 N N 0.524 119.225 118.700 0.001 0.000 2.389 338 N HA 0.220 4.960 4.740 -0.000 0.000 0.260 338 N C -0.913 174.633 175.510 0.060 0.000 1.191 338 N CA 0.170 53.239 53.050 0.032 0.000 0.885 338 N CB 0.671 39.181 38.487 0.038 0.000 1.162 338 N HN 0.053 nan 8.380 nan 0.000 0.512 339 I N 0.746 121.353 120.570 0.061 0.000 2.582 339 I HA 0.376 4.546 4.170 -0.000 0.000 0.292 339 I C -0.707 175.438 176.117 0.045 0.000 1.066 339 I CA -0.724 60.610 61.300 0.057 0.000 1.053 339 I CB 2.379 40.412 38.000 0.055 0.000 1.241 339 I HN -0.292 nan 8.210 nan 0.000 0.421 340 L N 5.659 126.890 121.223 0.013 0.000 2.322 340 L HA 0.681 5.021 4.340 -0.000 0.000 0.269 340 L C -0.578 176.201 176.870 -0.152 0.000 1.012 340 L CA -1.083 53.739 54.840 -0.030 0.000 0.815 340 L CB 2.205 44.285 42.059 0.035 0.000 1.295 340 L HN 0.294 nan 8.230 nan 0.000 0.438 341 V N 1.821 121.610 119.914 -0.209 0.000 2.448 341 V HA 0.430 4.550 4.120 -0.000 0.000 0.295 341 V C -0.244 175.670 176.094 -0.299 0.000 1.025 341 V CA -0.569 61.532 62.300 -0.332 0.000 0.859 341 V CB 1.609 33.070 31.823 -0.603 0.000 0.988 341 V HN 0.703 nan 8.190 nan 0.000 0.431 342 K N 4.229 124.436 120.400 -0.323 0.000 2.117 342 K HA 0.392 4.712 4.320 -0.000 0.000 0.240 342 K C 0.893 177.468 176.600 -0.042 0.000 1.031 342 K CA -0.529 55.613 56.287 -0.241 0.000 0.909 342 K CB 0.854 33.205 32.500 -0.249 0.000 1.097 342 K HN 0.621 nan 8.250 nan 0.000 0.492 343 K N 1.031 121.425 120.400 -0.009 0.000 2.063 343 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 343 K C 1.217 177.838 176.600 0.034 0.000 1.048 343 K CA 1.748 58.063 56.287 0.047 0.000 0.928 343 K CB -0.207 32.287 32.500 -0.010 0.000 0.713 343 K HN 0.544 nan 8.250 nan 0.000 0.442 344 N N 0.289 118.973 118.700 -0.026 0.000 2.471 344 N HA -0.011 4.729 4.740 -0.000 0.000 0.205 344 N C 0.528 175.989 175.510 -0.082 0.000 1.251 344 N CA 0.887 53.911 53.050 -0.044 0.000 0.843 344 N CB -0.027 38.432 38.487 -0.046 0.000 1.044 344 N HN 0.242 nan 8.380 nan 0.000 0.461 345 G N -1.007 107.721 108.800 -0.120 0.000 2.249 345 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.273 345 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.273 345 G C -0.223 174.565 174.900 -0.186 0.000 1.036 345 G CA 0.730 45.712 45.100 -0.197 0.000 0.824 345 G HN 0.507 nan 8.290 nan 0.000 0.504 346 T N -0.735 113.711 114.554 -0.180 0.000 2.940 346 T HA 0.621 4.971 4.350 -0.000 0.000 0.288 346 T C 0.467 175.053 174.700 -0.189 0.000 1.033 346 T CA -0.088 61.918 62.100 -0.156 0.000 1.033 346 T CB 1.987 70.776 68.868 -0.132 0.000 1.079 346 T HN 0.378 nan 8.240 nan 0.000 0.496 347 C N 1.532 120.747 119.300 -0.142 0.000 2.423 347 C HA 0.918 5.378 4.460 -0.000 0.000 0.378 347 C C 0.173 175.101 174.990 -0.102 0.000 1.244 347 C CA -0.803 58.138 59.018 -0.130 0.000 1.978 347 C CB 0.424 28.126 27.740 -0.063 0.000 2.252 347 C HN 1.147 nan 8.230 nan 0.000 0.526 348 C N 0.206 119.463 119.300 -0.072 0.000 3.090 348 C HA 0.661 5.121 4.460 -0.000 0.000 0.347 348 C C -0.916 174.106 174.990 0.054 0.000 1.147 348 C CA -0.860 58.152 59.018 -0.010 0.000 1.305 348 C CB -0.755 26.961 27.740 -0.039 0.000 1.692 348 C HN 0.829 nan 8.230 nan 0.000 0.506 349 I N 2.841 123.474 120.570 0.106 0.000 2.581 349 I HA 0.608 4.778 4.170 -0.000 0.000 0.288 349 I C 0.817 177.054 176.117 0.201 0.000 1.047 349 I CA 0.349 61.736 61.300 0.146 0.000 1.374 349 I CB 1.359 39.458 38.000 0.166 0.000 1.423 349 I HN 1.095 nan 8.210 nan 0.000 0.549 350 A N 3.227 126.183 122.820 0.228 0.000 2.504 350 A HA 0.587 4.907 4.320 -0.000 0.000 0.285 350 A C -0.592 177.131 177.584 0.232 0.000 1.261 350 A CA -0.452 51.739 52.037 0.256 0.000 0.741 350 A CB 0.936 20.055 19.000 0.198 0.000 1.327 350 A HN 0.732 nan 8.150 nan 0.000 0.441 351 D N -1.053 119.455 120.400 0.180 0.000 2.718 351 D HA -0.114 4.526 4.640 -0.000 0.000 0.242 351 D C 0.230 176.463 176.300 -0.111 0.000 1.123 351 D CA 0.767 54.810 54.000 0.071 0.000 0.690 351 D CB -1.280 39.570 40.800 0.083 0.000 1.059 351 D HN 0.443 nan 8.370 nan 0.000 0.429 352 L N -0.756 120.370 121.223 -0.161 0.000 2.645 352 L HA 0.181 4.521 4.340 -0.000 0.000 0.235 352 L C 2.562 179.304 176.870 -0.213 0.000 1.150 352 L CA 0.499 55.115 54.840 -0.373 0.000 0.911 352 L CB -0.241 41.493 42.059 -0.542 0.000 1.077 352 L HN 0.403 nan 8.230 nan 0.000 0.438 353 G N 0.934 109.690 108.800 -0.073 0.000 2.476 353 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 353 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 353 G C 1.456 176.338 174.900 -0.029 0.000 1.164 353 G CA 0.615 45.714 45.100 -0.002 0.000 0.768 353 G HN 0.368 nan 8.290 nan 0.000 0.560 354 L N 0.904 122.099 121.223 -0.046 0.000 2.558 354 L HA 0.323 4.663 4.340 -0.000 0.000 0.225 354 L C 1.966 178.785 176.870 -0.086 0.000 1.128 354 L CA -0.284 54.539 54.840 -0.029 0.000 0.868 354 L CB -0.358 41.714 42.059 0.022 0.000 1.006 354 L HN 0.257 nan 8.230 nan 0.000 0.454 355 A N 0.889 123.614 122.820 -0.159 0.000 2.577 355 A HA 0.246 4.566 4.320 -0.000 0.000 0.233 355 A C -0.015 177.490 177.584 -0.131 0.000 1.076 355 A CA 0.303 52.239 52.037 -0.168 0.000 0.767 355 A CB 0.213 19.077 19.000 -0.227 0.000 1.017 355 A HN 0.139 nan 8.150 nan 0.000 0.511 356 V N 0.361 120.212 119.914 -0.105 0.000 2.623 356 V HA 0.729 4.849 4.120 -0.000 0.000 0.304 356 V C -0.313 175.782 176.094 0.000 0.000 1.054 356 V CA -0.974 61.273 62.300 -0.088 0.000 0.882 356 V CB 1.473 33.173 31.823 -0.204 0.000 1.002 356 V HN 0.985 nan 8.190 nan 0.000 0.424 357 R N 2.512 122.972 120.500 -0.066 0.000 2.532 357 R HA 0.619 4.959 4.340 -0.000 0.000 0.272 357 R C -0.904 175.263 176.300 -0.221 0.000 1.032 357 R CA -0.634 55.397 56.100 -0.115 0.000 1.089 357 R CB 1.023 31.242 30.300 -0.135 0.000 1.098 357 R HN 1.018 nan 8.270 nan 0.000 0.526 358 H N 0.403 119.154 119.070 -0.531 0.000 3.177 358 H HA 0.164 4.719 4.556 -0.000 0.000 0.314 358 H C -1.669 173.396 175.328 -0.438 0.000 1.059 358 H CA -0.797 54.822 56.048 -0.715 0.000 1.515 358 H CB 0.755 29.433 29.762 -1.806 0.000 1.672 358 H HN 0.483 nan 8.280 nan 0.000 0.514 359 D N 2.850 122.868 120.400 -0.638 0.000 2.317 359 D HA 0.095 4.735 4.640 -0.000 0.000 0.252 359 D C 1.016 176.876 176.300 -0.734 0.000 1.174 359 D CA 0.494 54.178 54.000 -0.527 0.000 0.866 359 D CB 1.261 41.885 40.800 -0.293 0.000 1.127 359 D HN 0.586 nan 8.370 nan 0.000 0.467 360 S N 3.478 118.814 115.700 -0.606 0.000 2.357 360 S HA -0.155 4.315 4.470 -0.000 0.000 0.221 360 S C 2.200 176.673 174.600 -0.211 0.000 1.031 360 S CA 0.583 58.544 58.200 -0.398 0.000 0.982 360 S CB -0.623 62.473 63.200 -0.174 0.000 0.853 360 S HN 0.535 nan 8.310 nan 0.000 0.458 361 A N 2.167 124.884 122.820 -0.171 0.000 1.881 361 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 361 A C 2.489 180.015 177.584 -0.097 0.000 1.215 361 A CA 2.858 54.829 52.037 -0.110 0.000 0.648 361 A CB -1.742 17.199 19.000 -0.099 0.000 0.832 361 A HN 0.855 nan 8.150 nan 0.000 0.455 362 T N -3.586 110.898 114.554 -0.117 0.000 3.145 362 T HA 0.283 4.633 4.350 -0.000 0.000 0.255 362 T C 0.315 174.966 174.700 -0.081 0.000 1.039 362 T CA 0.968 63.018 62.100 -0.083 0.000 0.928 362 T CB -0.500 68.324 68.868 -0.073 0.000 1.029 362 T HN 0.532 nan 8.240 nan 0.000 0.554 363 D N 1.791 122.119 120.400 -0.120 0.000 2.720 363 D HA -0.163 4.477 4.640 -0.000 0.000 0.229 363 D C -0.122 176.173 176.300 -0.007 0.000 1.198 363 D CA 1.388 55.351 54.000 -0.061 0.000 0.639 363 D CB -1.183 39.632 40.800 0.024 0.000 1.003 363 D HN 0.780 nan 8.370 nan 0.000 0.411 364 T N -1.382 113.125 114.554 -0.077 0.000 2.893 364 T HA 0.627 4.977 4.350 -0.000 0.000 0.291 364 T C 0.398 175.083 174.700 -0.024 0.000 1.028 364 T CA -1.053 61.040 62.100 -0.011 0.000 0.995 364 T CB 1.674 70.525 68.868 -0.029 0.000 1.051 364 T HN 0.445 nan 8.240 nan 0.000 0.470 365 I N -0.036 120.564 120.570 0.050 0.000 2.441 365 I HA 0.540 4.710 4.170 -0.000 0.000 0.295 365 I C 0.117 176.243 176.117 0.015 0.000 0.994 365 I CA -1.031 60.288 61.300 0.031 0.000 1.144 365 I CB 1.752 39.834 38.000 0.137 0.000 1.314 365 I HN 0.658 nan 8.210 nan 0.000 0.445 366 D N 5.411 125.796 120.400 -0.025 0.000 2.403 366 D HA -0.010 4.630 4.640 -0.000 0.000 0.260 366 D C 0.721 177.030 176.300 0.014 0.000 1.243 366 D CA -0.151 53.842 54.000 -0.013 0.000 0.918 366 D CB -0.297 40.480 40.800 -0.039 0.000 0.939 366 D HN 0.695 nan 8.370 nan 0.000 0.507 372 R N 2.619 123.214 120.500 0.158 0.000 2.210 372 R HA 0.405 4.745 4.340 -0.000 0.000 0.338 372 R C -0.390 175.970 176.300 0.100 0.000 1.062 372 R CA -0.132 56.023 56.100 0.092 0.000 0.902 372 R CB 0.598 30.934 30.300 0.060 0.000 1.050 372 R HN 0.110 nan 8.270 nan 0.000 0.461 373 V N 1.358 121.335 119.914 0.104 0.000 3.181 373 V HA 0.996 5.116 4.120 -0.000 0.000 0.314 373 V C 0.280 176.436 176.094 0.103 0.000 1.173 373 V CA -0.046 62.317 62.300 0.104 0.000 1.052 373 V CB 1.253 33.141 31.823 0.108 0.000 1.123 373 V HN 1.067 nan 8.190 nan 0.000 0.454 374 G N 0.186 109.048 108.800 0.104 0.000 2.612 374 G HA2 0.070 4.030 3.960 -0.000 0.000 0.686 374 G HA3 0.070 4.030 3.960 -0.000 0.000 0.686 374 G C -0.420 174.547 174.900 0.111 0.000 1.274 374 G CA -0.401 44.766 45.100 0.111 0.000 0.849 374 G HN 1.453 nan 8.290 nan 0.000 0.595 375 T N 1.973 116.598 114.554 0.119 0.000 2.834 375 T HA 0.331 4.681 4.350 -0.000 0.000 0.298 375 T C 1.746 176.553 174.700 0.179 0.000 0.966 375 T CA 0.520 62.703 62.100 0.139 0.000 1.141 375 T CB 1.289 70.239 68.868 0.136 0.000 0.905 375 T HN 0.706 nan 8.240 nan 0.000 0.535 376 K N 2.755 123.238 120.400 0.138 0.000 2.001 376 K HA -0.201 4.119 4.320 -0.000 0.000 0.223 376 K C 2.287 178.964 176.600 0.127 0.000 1.055 376 K CA 1.606 57.956 56.287 0.106 0.000 0.965 376 K CB -0.318 32.222 32.500 0.067 0.000 0.730 376 K HN 0.509 nan 8.250 nan 0.000 0.449 377 R N -0.623 119.966 120.500 0.149 0.000 2.165 377 R HA -0.252 4.088 4.340 -0.000 0.000 0.254 377 R C 1.937 178.304 176.300 0.112 0.000 1.153 377 R CA 2.086 58.257 56.100 0.118 0.000 0.971 377 R CB -0.404 29.991 30.300 0.157 0.000 0.878 377 R HN 0.337 nan 8.270 nan 0.000 0.449 378 Y N -0.261 120.134 120.300 0.157 0.000 2.523 378 Y HA 0.152 4.702 4.550 -0.000 0.000 0.279 378 Y C 0.747 176.796 175.900 0.247 0.000 1.139 378 Y CA 0.009 58.230 58.100 0.201 0.000 1.296 378 Y CB 0.110 38.659 38.460 0.148 0.000 1.045 378 Y HN 0.009 nan 8.280 nan 0.000 0.538 379 M N 0.814 120.573 119.600 0.265 0.000 2.260 379 M HA 0.079 4.559 4.480 -0.000 0.000 0.348 379 M C 0.831 177.129 176.300 -0.002 0.000 1.342 379 M CA 0.020 55.401 55.300 0.135 0.000 1.040 379 M CB 0.295 32.929 32.600 0.056 0.000 1.810 379 M HN 0.214 nan 8.290 nan 0.000 0.453 380 A N 5.852 128.585 122.820 -0.145 0.000 2.409 380 A HA 0.207 4.527 4.320 -0.000 0.000 0.246 380 A C -1.787 175.488 177.584 -0.516 0.000 1.099 380 A CA -1.035 50.603 52.037 -0.665 0.000 0.789 380 A CB -0.486 18.291 19.000 -0.372 0.000 1.053 380 A HN 0.604 nan 8.150 nan 0.000 0.503 381 P HA -0.125 nan 4.420 nan 0.000 0.213 381 P C 0.615 177.787 177.300 -0.213 0.000 1.170 381 P CA 1.686 64.594 63.100 -0.319 0.000 0.893 381 P CB -0.104 31.442 31.700 -0.257 0.000 0.784 382 E N -0.827 119.256 120.200 -0.196 0.000 2.483 382 E HA -0.104 4.246 4.350 -0.000 0.000 0.205 382 E C 1.286 177.803 176.600 -0.139 0.000 1.075 382 E CA 0.680 56.990 56.400 -0.152 0.000 0.889 382 E CB -1.022 28.586 29.700 -0.152 0.000 0.816 382 E HN 0.171 nan 8.360 nan 0.000 0.567 383 V N -0.388 119.443 119.914 -0.138 0.000 3.307 383 V HA 0.041 4.161 4.120 -0.000 0.000 0.244 383 V C 1.699 177.747 176.094 -0.076 0.000 1.196 383 V CA 0.239 62.484 62.300 -0.093 0.000 1.132 383 V CB -0.037 31.747 31.823 -0.066 0.000 0.875 383 V HN 0.256 nan 8.190 nan 0.000 0.468 384 L N 1.108 122.271 121.223 -0.100 0.000 2.217 384 L HA 0.009 4.349 4.340 -0.000 0.000 0.211 384 L C 1.073 177.899 176.870 -0.074 0.000 1.107 384 L CA 1.210 55.999 54.840 -0.084 0.000 0.783 384 L CB -0.227 41.764 42.059 -0.113 0.000 0.919 384 L HN 0.541 nan 8.230 nan 0.000 0.442 385 D N -1.264 119.087 120.400 -0.081 0.000 3.068 385 D HA -0.045 4.595 4.640 -0.000 0.000 0.327 385 D C 0.095 176.356 176.300 -0.064 0.000 1.361 385 D CA -0.441 53.518 54.000 -0.069 0.000 0.877 385 D CB -0.360 40.395 40.800 -0.074 0.000 1.088 385 D HN -0.005 nan 8.370 nan 0.000 0.489 386 D N 1.361 121.728 120.400 -0.055 0.000 5.309 386 D HA -0.212 4.428 4.640 -0.000 0.000 0.182 386 D C -0.006 176.257 176.300 -0.062 0.000 1.247 386 D CA 0.901 54.870 54.000 -0.052 0.000 0.736 386 D CB -0.352 40.431 40.800 -0.028 0.000 1.212 386 D HN 0.413 nan 8.370 nan 0.000 0.637 387 S N 1.595 117.245 115.700 -0.084 0.000 2.960 387 S HA 0.177 4.647 4.470 -0.000 0.000 0.256 387 S C 0.588 175.115 174.600 -0.122 0.000 1.017 387 S CA -0.693 57.452 58.200 -0.091 0.000 1.144 387 S CB 0.131 63.282 63.200 -0.082 0.000 1.109 387 S HN 0.412 nan 8.310 nan 0.000 0.638 388 I N 2.411 122.895 120.570 -0.144 0.000 2.720 388 I HA 0.262 4.432 4.170 -0.000 0.000 0.287 388 I C 0.140 176.126 176.117 -0.219 0.000 1.090 388 I CA -0.465 60.715 61.300 -0.201 0.000 1.384 388 I CB 0.875 38.729 38.000 -0.243 0.000 1.420 388 I HN 0.278 nan 8.210 nan 0.000 0.575 389 N N 7.380 125.917 118.700 -0.272 0.000 2.868 389 N HA 0.124 4.864 4.740 -0.000 0.000 0.252 389 N C 0.864 176.209 175.510 -0.275 0.000 1.130 389 N CA -0.420 52.466 53.050 -0.273 0.000 1.026 389 N CB 0.460 38.703 38.487 -0.407 0.000 1.335 389 N HN 0.700 nan 8.380 nan 0.000 0.516 390 M N 1.045 120.510 119.600 -0.225 0.000 2.610 390 M HA -0.213 4.267 4.480 -0.000 0.000 0.257 390 M C 1.296 177.603 176.300 0.012 0.000 1.070 390 M CA 1.493 56.687 55.300 -0.178 0.000 1.047 390 M CB -0.260 32.296 32.600 -0.074 0.000 1.386 390 M HN 0.418 nan 8.290 nan 0.000 0.493 391 K N -1.005 119.403 120.400 0.014 0.000 2.076 391 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 391 K C 0.510 177.272 176.600 0.270 0.000 1.051 391 K CA 0.683 57.059 56.287 0.149 0.000 0.949 391 K CB -0.018 32.565 32.500 0.140 0.000 0.726 391 K HN 0.489 nan 8.250 nan 0.000 0.443 392 H N -0.700 118.350 119.070 -0.034 0.000 2.548 392 H HA 0.009 4.565 4.556 -0.000 0.000 0.331 392 H C 0.350 175.672 175.328 -0.011 0.000 1.093 392 H CA -0.795 55.239 56.048 -0.023 0.000 1.367 392 H CB 1.009 30.727 29.762 -0.074 0.000 1.455 392 H HN -0.000 nan 8.280 nan 0.000 0.519 393 F N 2.579 122.507 119.950 -0.037 0.000 2.084 393 F HA -0.159 4.368 4.527 -0.000 0.000 0.296 393 F C 2.101 177.870 175.800 -0.051 0.000 1.111 393 F CA 1.265 59.239 58.000 -0.043 0.000 1.224 393 F CB 0.001 38.697 39.000 -0.508 0.000 0.991 393 F HN 0.563 nan 8.300 nan 0.000 0.471 394 E N 0.305 120.404 120.200 -0.169 0.000 2.339 394 E HA -0.186 4.164 4.350 -0.000 0.000 0.201 394 E C 2.273 178.718 176.600 -0.259 0.000 1.015 394 E CA 1.198 57.454 56.400 -0.240 0.000 0.841 394 E CB -0.532 29.114 29.700 -0.090 0.000 0.754 394 E HN 0.423 nan 8.360 nan 0.000 0.508 395 S N 0.361 115.887 115.700 -0.289 0.000 2.368 395 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 395 S C 1.787 176.127 174.600 -0.434 0.000 1.030 395 S CA 1.070 59.036 58.200 -0.389 0.000 0.999 395 S CB -0.419 62.435 63.200 -0.577 0.000 0.844 395 S HN 0.268 nan 8.310 nan 0.000 0.459 396 F N 1.772 121.544 119.950 -0.296 0.000 2.084 396 F HA -0.033 4.494 4.527 0.000 0.000 0.296 396 F C 2.490 178.077 175.800 -0.355 0.000 1.111 396 F CA 0.896 58.705 58.000 -0.317 0.000 1.224 396 F CB -0.342 38.413 39.000 -0.408 0.000 0.991 396 F HN 0.029 nan 8.300 nan 0.000 0.471 397 K N 0.429 120.573 120.400 -0.427 0.000 2.034 397 K HA -0.232 4.088 4.320 -0.000 0.000 0.214 397 K C 2.040 178.565 176.600 -0.124 0.000 1.051 397 K CA 1.902 57.879 56.287 -0.518 0.000 0.931 397 K CB -0.375 31.721 32.500 -0.673 0.000 0.715 397 K HN 0.241 nan 8.250 nan 0.000 0.446 398 R N 0.205 120.641 120.500 -0.107 0.000 2.159 398 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 398 R C 2.326 178.658 176.300 0.053 0.000 1.131 398 R CA 1.134 57.230 56.100 -0.005 0.000 0.982 398 R CB -0.310 29.971 30.300 -0.032 0.000 0.868 398 R HN 0.228 nan 8.270 nan 0.000 0.453 399 A N 1.254 124.088 122.820 0.024 0.000 1.929 399 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 399 A C 1.541 179.232 177.584 0.179 0.000 1.176 399 A CA 1.377 53.463 52.037 0.082 0.000 0.628 399 A CB -0.208 18.822 19.000 0.050 0.000 0.816 399 A HN 0.117 nan 8.150 nan 0.000 0.444 400 D N 0.252 120.750 120.400 0.164 0.000 2.104 400 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 400 D C 1.907 178.300 176.300 0.155 0.000 0.994 400 D CA 1.064 55.177 54.000 0.189 0.000 0.830 400 D CB -0.249 40.733 40.800 0.302 0.000 0.959 400 D HN 0.289 nan 8.370 nan 0.000 0.452 401 I N 0.626 121.293 120.570 0.161 0.000 2.151 401 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 401 I C 2.366 178.543 176.117 0.100 0.000 1.080 401 I CA 1.044 62.398 61.300 0.090 0.000 1.339 401 I CB -1.302 36.758 38.000 0.099 0.000 1.039 401 I HN 0.116 nan 8.210 nan 0.000 0.409 402 Y N 2.052 122.404 120.300 0.087 0.000 2.070 402 Y HA -0.292 4.258 4.550 -0.000 0.000 0.280 402 Y C 2.637 178.649 175.900 0.186 0.000 1.148 402 Y CA 2.435 60.635 58.100 0.167 0.000 1.125 402 Y CB -0.440 38.101 38.460 0.136 0.000 0.975 402 Y HN 0.113 nan 8.280 nan 0.000 0.492 403 A N 0.794 123.752 122.820 0.231 0.000 1.908 403 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 403 A C 2.460 180.089 177.584 0.074 0.000 1.181 403 A CA 2.152 54.301 52.037 0.188 0.000 0.627 403 A CB -1.094 18.076 19.000 0.282 0.000 0.818 403 A HN 0.760 nan 8.150 nan 0.000 0.445 404 M N -0.028 119.549 119.600 -0.039 0.000 2.202 404 M HA -0.097 4.383 4.480 -0.000 0.000 0.262 404 M C 1.932 177.965 176.300 -0.444 0.000 1.063 404 M CA 2.013 57.165 55.300 -0.247 0.000 1.097 404 M CB -0.461 31.929 32.600 -0.350 0.000 1.382 404 M HN 0.346 nan 8.290 nan 0.000 0.413 405 G N 0.756 109.404 108.800 -0.253 0.000 2.433 405 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 405 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 405 G C 1.163 176.247 174.900 0.307 0.000 1.186 405 G CA 1.121 46.154 45.100 -0.112 0.000 0.779 405 G HN 0.459 nan 8.290 nan 0.000 0.543 406 L N 0.707 122.110 121.223 0.299 0.000 2.187 406 L HA -0.050 4.290 4.340 -0.000 0.000 0.213 406 L C 2.947 180.055 176.870 0.396 0.000 1.100 406 L CA 0.661 55.632 54.840 0.219 0.000 0.765 406 L CB -0.962 40.959 42.059 -0.229 0.000 0.904 406 L HN 0.088 nan 8.230 nan 0.000 0.437 407 V N -0.947 119.171 119.914 0.340 0.000 2.270 407 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 407 V C 2.345 178.732 176.094 0.488 0.000 1.043 407 V CA 1.768 64.312 62.300 0.408 0.000 1.014 407 V CB -0.665 31.337 31.823 0.298 0.000 0.645 407 V HN 0.327 nan 8.190 nan 0.000 0.447 408 F N -1.356 118.707 119.950 0.190 0.000 2.161 408 F HA -0.291 4.236 4.527 -0.000 0.000 0.300 408 F C 2.336 178.209 175.800 0.121 0.000 1.089 408 F CA 1.658 59.711 58.000 0.088 0.000 1.282 408 F CB -0.354 38.656 39.000 0.016 0.000 1.010 408 F HN 0.332 nan 8.300 nan 0.000 0.485 409 W N 2.028 123.528 121.300 0.334 0.000 2.338 409 W HA -0.204 4.456 4.660 -0.000 0.000 0.304 409 W C 2.149 178.809 176.519 0.236 0.000 1.212 409 W CA 1.934 59.486 57.345 0.345 0.000 1.264 409 W CB -0.380 29.340 29.460 0.434 0.000 1.142 409 W HN 0.020 nan 8.180 nan 0.000 0.512 410 E N -0.056 120.318 120.200 0.291 0.000 2.153 410 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 410 E C 2.072 178.655 176.600 -0.029 0.000 0.988 410 E CA 1.742 58.175 56.400 0.055 0.000 0.811 410 E CB -0.404 29.504 29.700 0.347 0.000 0.746 410 E HN 0.408 nan 8.360 nan 0.000 0.466 411 I N 1.163 121.746 120.570 0.021 0.000 2.162 411 I HA -0.178 3.992 4.170 -0.000 0.000 0.238 411 I C 2.654 178.634 176.117 -0.229 0.000 1.076 411 I CA 0.789 62.053 61.300 -0.060 0.000 1.353 411 I CB -0.466 37.504 38.000 -0.050 0.000 1.063 411 I HN 0.034 nan 8.210 nan 0.000 0.408 412 A N 0.972 123.566 122.820 -0.377 0.000 1.958 412 A HA -0.299 4.021 4.320 -0.000 0.000 0.221 412 A C 2.398 179.617 177.584 -0.608 0.000 1.178 412 A CA 2.134 53.741 52.037 -0.718 0.000 0.642 412 A CB -0.848 17.394 19.000 -1.264 0.000 0.816 412 A HN 0.355 nan 8.150 nan 0.000 0.453 413 R N -0.573 119.696 120.500 -0.385 0.000 2.139 413 R HA -0.088 4.252 4.340 -0.000 0.000 0.243 413 R C 1.161 177.403 176.300 -0.097 0.000 1.145 413 R CA 1.450 57.462 56.100 -0.147 0.000 0.976 413 R CB -0.078 29.942 30.300 -0.467 0.000 0.866 413 R HN 0.449 nan 8.270 nan 0.000 0.449 414 R N -0.911 119.500 120.500 -0.148 0.000 2.633 414 R HA 0.131 4.471 4.340 -0.000 0.000 0.348 414 R C -0.522 175.681 176.300 -0.161 0.000 1.100 414 R CA -0.153 55.869 56.100 -0.130 0.000 1.068 414 R CB 0.588 30.810 30.300 -0.130 0.000 1.351 414 R HN 0.106 nan 8.270 nan 0.000 0.575 415 C N 2.988 122.192 119.300 -0.160 0.000 2.116 415 C HA 0.268 4.728 4.460 -0.000 0.000 0.367 415 C C 1.114 176.059 174.990 -0.075 0.000 1.039 415 C CA -0.700 58.221 59.018 -0.162 0.000 1.465 415 C CB -1.098 26.492 27.740 -0.250 0.000 1.783 415 C HN 0.531 nan 8.230 nan 0.000 0.470 416 S N 5.603 121.279 115.700 -0.040 0.000 2.549 416 S HA 0.502 4.972 4.470 -0.000 0.000 0.279 416 S C -0.373 174.244 174.600 0.029 0.000 1.321 416 S CA -0.187 58.059 58.200 0.076 0.000 1.054 416 S CB 0.349 63.631 63.200 0.137 0.000 0.899 416 S HN 0.723 nan 8.310 nan 0.000 0.497 417 I N 2.857 123.455 120.570 0.045 0.000 2.668 417 I HA 0.402 4.572 4.170 -0.000 0.000 0.276 417 I C 0.856 176.987 176.117 0.022 0.000 1.139 417 I CA -0.395 60.915 61.300 0.017 0.000 1.133 417 I CB 0.429 38.434 38.000 0.009 0.000 1.327 417 I HN 1.111 nan 8.210 nan 0.000 0.520 418 G N 3.509 112.323 108.800 0.023 0.000 2.401 418 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.283 418 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.283 418 G C 0.906 175.820 174.900 0.022 0.000 1.117 418 G CA 0.234 45.344 45.100 0.017 0.000 1.051 418 G HN 1.199 nan 8.290 nan 0.000 0.510 419 G N -0.808 108.022 108.800 0.050 0.000 2.328 419 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.256 419 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.256 419 G C 0.847 175.727 174.900 -0.033 0.000 1.014 419 G CA 0.884 46.008 45.100 0.039 0.000 0.620 419 G HN 2.345 nan 8.290 nan 0.000 0.530 420 I N 0.055 120.614 120.570 -0.018 0.000 2.371 420 I HA 0.748 4.918 4.170 -0.000 0.000 0.290 420 I C 0.171 176.289 176.117 0.002 0.000 1.028 420 I CA -0.437 60.815 61.300 -0.079 0.000 1.345 420 I CB 0.857 38.845 38.000 -0.021 0.000 1.407 420 I HN 0.512 nan 8.210 nan 0.000 0.501 421 H N 2.300 121.376 119.070 0.009 0.000 3.081 421 H HA 0.406 4.962 4.556 -0.000 0.000 0.322 421 H C -1.603 173.726 175.328 0.002 0.000 1.266 421 H CA -0.938 55.116 56.048 0.010 0.000 1.279 421 H CB 0.733 30.480 29.762 -0.025 0.000 1.954 421 H HN 0.599 nan 8.280 nan 0.000 0.530 422 E N 1.441 121.736 120.200 0.159 0.000 2.369 422 E HA 0.135 4.485 4.350 -0.000 0.000 0.255 422 E C 0.076 176.745 176.600 0.114 0.000 1.172 422 E CA -0.072 56.368 56.400 0.068 0.000 0.932 422 E CB 0.634 30.344 29.700 0.016 0.000 1.040 422 E HN 0.651 nan 8.360 nan 0.000 0.454 423 D N -0.569 119.842 120.400 0.018 0.000 2.451 423 D HA 0.029 4.669 4.640 -0.000 0.000 0.259 423 D C -0.723 175.530 176.300 -0.080 0.000 1.201 423 D CA -0.476 53.534 54.000 0.017 0.000 1.028 423 D CB 0.033 40.828 40.800 -0.008 0.000 1.095 423 D HN 0.387 nan 8.370 nan 0.000 0.539 424 Y N -0.013 120.202 120.300 -0.143 0.000 2.335 424 Y HA 0.332 4.882 4.550 -0.000 0.000 0.331 424 Y C -0.546 175.249 175.900 -0.175 0.000 1.094 424 Y CA 0.153 58.147 58.100 -0.176 0.000 1.253 424 Y CB 0.648 38.990 38.460 -0.196 0.000 1.203 424 Y HN 0.168 nan 8.280 nan 0.000 0.508 425 Q N 5.095 124.154 119.800 -1.235 0.000 2.462 425 Q HA 0.418 4.758 4.340 -0.000 0.000 0.285 425 Q C -1.286 174.367 176.000 -0.578 0.000 1.035 425 Q CA -0.874 54.458 55.803 -0.786 0.000 0.799 425 Q CB 2.590 30.777 28.738 -0.918 0.000 1.452 425 Q HN 0.835 nan 8.270 nan 0.000 0.404 426 L N 1.582 122.789 121.223 -0.027 0.000 2.439 426 L HA 0.450 4.790 4.340 -0.000 0.000 0.259 426 L C -2.044 174.939 176.870 0.188 0.000 1.129 426 L CA -1.826 53.145 54.840 0.219 0.000 0.803 426 L CB 0.413 42.660 42.059 0.313 0.000 1.161 426 L HN 0.243 nan 8.230 nan 0.000 0.462 427 P HA 0.022 nan 4.420 nan 0.000 0.268 427 P C -1.164 175.900 177.300 -0.393 0.000 1.205 427 P CA 0.229 62.966 63.100 -0.605 0.000 0.771 427 P CB 0.073 31.296 31.700 -0.794 0.000 0.858 428 Y N 0.199 120.250 120.300 -0.414 0.000 3.477 428 Y HA -0.260 4.290 4.550 -0.000 0.000 0.216 428 Y C 0.980 176.784 175.900 -0.160 0.000 1.296 428 Y CA 0.179 58.092 58.100 -0.311 0.000 1.535 428 Y CB -2.976 35.317 38.460 -0.277 0.000 1.482 428 Y HN 0.493 nan 8.280 nan 0.000 0.597 429 Y N -0.143 120.140 120.300 -0.027 0.000 2.632 429 Y HA 0.099 4.649 4.550 -0.000 0.000 0.301 429 Y C 1.166 177.090 175.900 0.039 0.000 1.172 429 Y CA 0.741 58.865 58.100 0.041 0.000 1.328 429 Y CB 0.104 38.607 38.460 0.072 0.000 1.016 429 Y HN 0.378 nan 8.280 nan 0.000 0.529 430 D N -0.389 119.689 120.400 -0.536 0.000 2.582 430 D HA 0.111 4.751 4.640 -0.000 0.000 0.246 430 D C 0.439 176.604 176.300 -0.226 0.000 1.334 430 D CA -0.051 53.683 54.000 -0.443 0.000 0.805 430 D CB -0.513 39.853 40.800 -0.724 0.000 1.087 430 D HN 0.552 nan 8.370 nan 0.000 0.499 431 L N -0.132 121.006 121.223 -0.141 0.000 3.217 431 L HA 0.371 4.711 4.340 -0.000 0.000 0.288 431 L C -0.243 176.574 176.870 -0.089 0.000 1.202 431 L CA -0.190 54.588 54.840 -0.103 0.000 1.027 431 L CB 2.037 44.044 42.059 -0.088 0.000 1.427 431 L HN -0.024 nan 8.230 nan 0.000 0.600 432 V N -0.235 119.643 119.914 -0.059 0.000 3.077 432 V HA 0.498 4.618 4.120 -0.000 0.000 0.299 432 V C -2.421 173.670 176.094 -0.005 0.000 1.276 432 V CA -1.322 60.950 62.300 -0.047 0.000 0.993 432 V CB 2.686 34.461 31.823 -0.081 0.000 1.076 432 V HN -0.108 nan 8.190 nan 0.000 0.434 433 P HA 0.154 nan 4.420 nan 0.000 0.270 433 P C -0.593 176.733 177.300 0.044 0.000 1.221 433 P CA 0.304 63.417 63.100 0.022 0.000 0.788 433 P CB 0.326 32.033 31.700 0.012 0.000 0.904 434 S N 1.673 117.409 115.700 0.060 0.000 2.533 434 S HA 0.074 4.544 4.470 -0.000 0.000 0.282 434 S C 0.195 174.834 174.600 0.065 0.000 1.304 434 S CA 0.095 58.343 58.200 0.079 0.000 1.063 434 S CB -0.620 62.631 63.200 0.086 0.000 0.881 434 S HN 0.747 nan 8.310 nan 0.000 0.493 435 D N 3.378 123.822 120.400 0.074 0.000 3.026 435 D HA -0.093 4.547 4.640 -0.000 0.000 0.248 435 D C -2.293 174.035 176.300 0.046 0.000 1.100 435 D CA -0.201 53.837 54.000 0.063 0.000 0.855 435 D CB -0.472 40.360 40.800 0.054 0.000 1.011 435 D HN 0.370 nan 8.370 nan 0.000 0.423 436 P HA 0.133 nan 4.420 nan 0.000 0.276 436 P C -0.348 176.959 177.300 0.011 0.000 1.264 436 P CA -0.133 62.976 63.100 0.014 0.000 0.815 436 P CB 0.423 32.123 31.700 0.001 0.000 1.121 437 S N -2.254 113.441 115.700 -0.008 0.000 2.549 437 S HA 0.278 4.748 4.470 -0.000 0.000 0.280 437 S C 0.749 175.337 174.600 -0.021 0.000 1.109 437 S CA -0.757 57.439 58.200 -0.006 0.000 0.905 437 S CB 1.081 64.275 63.200 -0.009 0.000 1.081 437 S HN 0.056 nan 8.310 nan 0.000 0.477 438 V N 1.896 121.802 119.914 -0.013 0.000 2.380 438 V HA -0.192 3.928 4.120 -0.000 0.000 0.251 438 V C 2.647 178.715 176.094 -0.044 0.000 1.063 438 V CA 2.586 64.871 62.300 -0.025 0.000 1.055 438 V CB -1.044 30.772 31.823 -0.012 0.000 0.657 438 V HN 1.034 nan 8.190 nan 0.000 0.455 439 E N 0.041 120.219 120.200 -0.037 0.000 1.998 439 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 439 E C 2.233 178.795 176.600 -0.064 0.000 1.003 439 E CA 1.639 58.012 56.400 -0.045 0.000 0.829 439 E CB -0.177 29.503 29.700 -0.033 0.000 0.777 439 E HN 0.701 nan 8.360 nan 0.000 0.460 440 E N 0.002 120.166 120.200 -0.060 0.000 2.113 440 E HA -0.284 4.066 4.350 -0.000 0.000 0.210 440 E C 2.162 178.691 176.600 -0.119 0.000 1.040 440 E CA 1.649 58.002 56.400 -0.077 0.000 0.847 440 E CB -0.231 29.431 29.700 -0.063 0.000 0.755 440 E HN 0.342 nan 8.360 nan 0.000 0.459 441 M N 0.231 119.755 119.600 -0.127 0.000 2.108 441 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 441 M C 2.311 178.490 176.300 -0.202 0.000 1.066 441 M CA 1.423 56.606 55.300 -0.196 0.000 1.107 441 M CB -0.844 31.662 32.600 -0.157 0.000 1.356 441 M HN 0.087 nan 8.290 nan 0.000 0.406 442 R N 0.478 120.894 120.500 -0.140 0.000 2.120 442 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 442 R C 2.218 178.442 176.300 -0.127 0.000 1.123 442 R CA 1.595 57.618 56.100 -0.128 0.000 0.975 442 R CB -0.120 30.125 30.300 -0.092 0.000 0.866 442 R HN 0.345 nan 8.270 nan 0.000 0.446 443 K N 0.053 120.381 120.400 -0.119 0.000 2.002 443 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 443 K C 1.850 178.374 176.600 -0.126 0.000 1.048 443 K CA 1.673 57.897 56.287 -0.105 0.000 0.930 443 K CB 0.017 32.463 32.500 -0.090 0.000 0.714 443 K HN 0.053 nan 8.250 nan 0.000 0.438 444 V N 0.723 120.533 119.914 -0.174 0.000 2.358 444 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 444 V C 2.319 178.283 176.094 -0.217 0.000 1.047 444 V CA 1.423 63.599 62.300 -0.205 0.000 1.035 444 V CB 0.003 31.648 31.823 -0.296 0.000 0.658 444 V HN 0.178 nan 8.190 nan 0.000 0.452 445 V N -1.459 118.294 119.914 -0.268 0.000 2.379 445 V HA -0.162 3.958 4.120 -0.000 0.000 0.243 445 V C 2.376 178.391 176.094 -0.131 0.000 1.035 445 V CA 1.943 64.114 62.300 -0.216 0.000 1.035 445 V CB -0.170 31.492 31.823 -0.268 0.000 0.673 445 V HN 0.598 nan 8.190 nan 0.000 0.457 446 C N -0.399 118.824 119.300 -0.129 0.000 2.564 446 C HA 0.022 4.482 4.460 -0.000 0.000 0.281 446 C C 2.550 177.497 174.990 -0.071 0.000 1.314 446 C CA 0.333 59.294 59.018 -0.095 0.000 1.706 446 C CB -0.502 27.180 27.740 -0.097 0.000 2.109 446 C HN 0.612 nan 8.230 nan 0.000 0.502 447 E N 0.933 121.089 120.200 -0.074 0.000 2.012 447 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 447 E C 1.979 178.548 176.600 -0.051 0.000 0.977 447 E CA 0.663 57.028 56.400 -0.057 0.000 0.832 447 E CB -0.492 29.173 29.700 -0.057 0.000 0.790 447 E HN 0.580 nan 8.360 nan 0.000 0.466 448 Q N 0.965 120.730 119.800 -0.060 0.000 2.522 448 Q HA -0.143 4.197 4.340 -0.000 0.000 0.216 448 Q C -0.066 175.910 176.000 -0.040 0.000 0.986 448 Q CA 0.540 56.312 55.803 -0.051 0.000 0.901 448 Q CB -0.371 28.329 28.738 -0.063 0.000 0.954 448 Q HN 0.182 nan 8.270 nan 0.000 0.502 449 K N 0.283 120.659 120.400 -0.041 0.000 3.078 449 K HA -0.205 4.115 4.320 -0.000 0.000 0.261 449 K C -0.572 176.025 176.600 -0.004 0.000 0.947 449 K CA 0.151 56.428 56.287 -0.017 0.000 0.702 449 K CB -1.468 31.034 32.500 0.004 0.000 1.318 449 K HN 0.280 nan 8.250 nan 0.000 0.473 450 L N -0.247 120.958 121.223 -0.030 0.000 2.454 450 L HA 0.476 4.816 4.340 -0.000 0.000 0.256 450 L C 0.557 177.436 176.870 0.014 0.000 1.136 450 L CA -0.615 54.217 54.840 -0.015 0.000 0.804 450 L CB 0.972 43.009 42.059 -0.037 0.000 1.181 450 L HN 0.099 nan 8.230 nan 0.000 0.469 451 R N -0.004 120.482 120.500 -0.024 0.000 2.752 451 R HA 0.457 4.797 4.340 -0.000 0.000 0.271 451 R C -2.688 173.331 176.300 -0.468 0.000 1.026 451 R CA -1.790 54.167 56.100 -0.239 0.000 0.901 451 R CB 1.166 31.345 30.300 -0.202 0.000 1.243 451 R HN 0.165 nan 8.270 nan 0.000 0.463 452 P HA 0.134 nan 4.420 nan 0.000 0.268 452 P C -0.959 176.144 177.300 -0.329 0.000 1.204 452 P CA -0.171 62.288 63.100 -1.068 0.000 0.768 452 P CB 0.410 30.924 31.700 -1.977 0.000 0.842 453 N N 2.401 121.031 118.700 -0.117 0.000 2.497 453 N HA 0.167 4.907 4.740 -0.000 0.000 0.271 453 N C -0.579 175.041 175.510 0.185 0.000 1.142 453 N CA -0.094 52.993 53.050 0.062 0.000 0.965 453 N CB 0.041 38.542 38.487 0.024 0.000 1.077 453 N HN 0.287 nan 8.380 nan 0.000 0.462 454 I N 5.068 125.682 120.570 0.074 0.000 2.312 454 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 454 I C -1.736 174.121 176.117 -0.434 0.000 1.031 454 I CA -1.917 59.273 61.300 -0.184 0.000 1.293 454 I CB 1.133 39.155 38.000 0.035 0.000 1.403 454 I HN 0.480 nan 8.210 nan 0.000 0.484 455 P HA 0.118 nan 4.420 nan 0.000 0.272 455 P C -0.162 176.868 177.300 -0.451 0.000 1.254 455 P CA -0.054 62.645 63.100 -0.667 0.000 0.795 455 P CB 0.637 31.797 31.700 -0.900 0.000 1.022 456 N N -0.720 117.840 118.700 -0.233 0.000 2.402 456 N HA 0.019 4.759 4.740 -0.000 0.000 0.174 456 N C 1.649 177.149 175.510 -0.016 0.000 1.027 456 N CA 0.144 53.140 53.050 -0.090 0.000 0.891 456 N CB -0.320 38.138 38.487 -0.049 0.000 1.016 456 N HN 0.301 nan 8.380 nan 0.000 0.439 457 R N 0.269 120.757 120.500 -0.020 0.000 2.140 457 R HA -0.174 4.166 4.340 -0.000 0.000 0.250 457 R C 0.456 176.928 176.300 0.287 0.000 1.150 457 R CA 1.609 57.781 56.100 0.120 0.000 0.966 457 R CB -0.241 30.155 30.300 0.159 0.000 0.869 457 R HN 0.316 nan 8.270 nan 0.000 0.445 458 W N 0.632 121.927 121.300 -0.008 0.000 3.109 458 W HA -0.030 4.630 4.660 -0.000 0.000 0.242 458 W C 1.283 177.797 176.519 -0.010 0.000 1.318 458 W CA 0.054 57.391 57.345 -0.014 0.000 1.491 458 W CB -0.296 29.157 29.460 -0.011 0.000 1.120 458 W HN 0.268 nan 8.180 nan 0.000 0.715 459 Q N -1.287 118.629 119.800 0.194 0.000 2.350 459 Q HA 0.057 4.397 4.340 -0.000 0.000 0.225 459 Q C 2.033 178.079 176.000 0.078 0.000 0.878 459 Q CA 0.435 56.305 55.803 0.111 0.000 0.935 459 Q CB -0.211 28.570 28.738 0.072 0.000 1.099 459 Q HN 0.118 nan 8.270 nan 0.000 0.527 460 S N 0.907 116.658 115.700 0.084 0.000 2.365 460 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 460 S C 1.412 176.032 174.600 0.034 0.000 1.039 460 S CA 1.269 59.501 58.200 0.054 0.000 1.033 460 S CB -0.216 63.019 63.200 0.059 0.000 0.887 460 S HN 0.633 nan 8.310 nan 0.000 0.447 461 C N -0.121 119.197 119.300 0.030 0.000 2.771 461 C HA 0.747 5.207 4.460 -0.000 0.000 0.333 461 C C 1.425 176.413 174.990 -0.004 0.000 1.267 461 C CA -0.838 58.183 59.018 0.004 0.000 1.721 461 C CB 1.520 29.252 27.740 -0.013 0.000 2.222 461 C HN 0.255 nan 8.230 nan 0.000 0.485 462 E N 1.286 121.477 120.200 -0.015 0.000 2.031 462 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 462 E C 2.128 178.704 176.600 -0.039 0.000 0.994 462 E CA 2.510 58.898 56.400 -0.020 0.000 0.800 462 E CB -0.619 29.069 29.700 -0.022 0.000 0.752 462 E HN 0.878 nan 8.360 nan 0.000 0.447 463 A N 0.538 123.323 122.820 -0.059 0.000 1.849 463 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 463 A C 2.138 179.652 177.584 -0.118 0.000 1.202 463 A CA 1.881 53.862 52.037 -0.094 0.000 0.629 463 A CB -1.079 17.855 19.000 -0.111 0.000 0.834 463 A HN 0.349 nan 8.150 nan 0.000 0.447 464 L N -0.700 120.448 121.223 -0.126 0.000 2.187 464 L HA -0.117 4.223 4.340 -0.000 0.000 0.213 464 L C 2.508 179.353 176.870 -0.041 0.000 1.100 464 L CA 1.847 56.591 54.840 -0.160 0.000 0.765 464 L CB -1.017 40.956 42.059 -0.143 0.000 0.904 464 L HN 0.388 nan 8.230 nan 0.000 0.437 465 R N -1.661 118.836 120.500 -0.004 0.000 2.062 465 R HA -0.062 4.278 4.340 -0.000 0.000 0.226 465 R C 2.205 178.507 176.300 0.005 0.000 1.125 465 R CA 1.017 57.136 56.100 0.032 0.000 0.966 465 R CB -0.219 30.098 30.300 0.028 0.000 0.861 465 R HN 0.159 nan 8.270 nan 0.000 0.433 466 V N 0.922 120.820 119.914 -0.027 0.000 2.255 466 V HA -0.356 3.764 4.120 -0.000 0.000 0.247 466 V C 2.403 178.469 176.094 -0.048 0.000 1.051 466 V CA 1.807 64.085 62.300 -0.037 0.000 1.018 466 V CB -0.476 31.316 31.823 -0.053 0.000 0.641 466 V HN 0.333 nan 8.190 nan 0.000 0.445 467 M N 0.032 119.579 119.600 -0.088 0.000 2.082 467 M HA -0.215 4.265 4.480 -0.000 0.000 0.258 467 M C 2.400 178.677 176.300 -0.039 0.000 1.069 467 M CA 2.450 57.687 55.300 -0.105 0.000 1.102 467 M CB -1.364 31.098 32.600 -0.230 0.000 1.336 467 M HN 0.464 nan 8.290 nan 0.000 0.404 468 A N -0.432 122.398 122.820 0.017 0.000 2.070 468 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 468 A C 2.269 179.847 177.584 -0.010 0.000 1.159 468 A CA 1.889 53.994 52.037 0.112 0.000 0.656 468 A CB -0.552 18.603 19.000 0.259 0.000 0.800 468 A HN 0.510 nan 8.150 nan 0.000 0.453 469 K N -0.299 120.083 120.400 -0.029 0.000 2.098 469 K HA 0.108 4.428 4.320 -0.000 0.000 0.203 469 K C 1.678 178.199 176.600 -0.132 0.000 1.051 469 K CA 0.947 57.197 56.287 -0.061 0.000 0.957 469 K CB -0.238 32.247 32.500 -0.025 0.000 0.738 469 K HN 0.443 nan 8.250 nan 0.000 0.447 470 I N 0.810 121.321 120.570 -0.099 0.000 2.286 470 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 470 I C 2.229 178.174 176.117 -0.287 0.000 1.115 470 I CA 1.245 62.479 61.300 -0.110 0.000 1.392 470 I CB -0.127 37.900 38.000 0.044 0.000 1.065 470 I HN 0.252 nan 8.210 nan 0.000 0.418 471 M N -0.247 119.126 119.600 -0.379 0.000 2.159 471 M HA -0.169 4.311 4.480 -0.000 0.000 0.263 471 M C 2.365 177.920 176.300 -1.242 0.000 1.063 471 M CA 1.763 56.496 55.300 -0.945 0.000 1.110 471 M CB -0.277 31.764 32.600 -0.932 0.000 1.374 471 M HN 0.066 nan 8.290 nan 0.000 0.411 472 R N 0.214 120.322 120.500 -0.654 0.000 2.066 472 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 472 R C 1.194 177.109 176.300 -0.642 0.000 1.131 472 R CA 1.164 56.994 56.100 -0.450 0.000 0.955 472 R CB -0.345 29.837 30.300 -0.197 0.000 0.851 472 R HN 0.469 nan 8.270 nan 0.000 0.432 473 E N -0.401 119.429 120.200 -0.616 0.000 2.365 473 E HA -0.012 4.338 4.350 -0.000 0.000 0.188 473 E C 0.548 176.800 176.600 -0.581 0.000 1.102 473 E CA -0.199 55.697 56.400 -0.839 0.000 0.927 473 E CB 0.188 29.710 29.700 -0.297 0.000 1.073 473 E HN 0.289 nan 8.360 nan 0.000 0.467 474 C N -0.778 118.207 119.300 -0.525 0.000 3.637 474 C HA 0.117 4.577 4.460 -0.000 0.000 0.439 474 C C 1.018 176.062 174.990 0.091 0.000 1.443 474 C CA -0.495 58.373 59.018 -0.249 0.000 2.037 474 C CB -0.096 27.415 27.740 -0.383 0.000 2.957 474 C HN 0.648 nan 8.230 nan 0.000 0.669 475 W N 0.209 121.430 121.300 -0.131 0.000 3.278 475 W HA 0.354 5.014 4.660 -0.000 0.000 0.308 475 W C 0.460 177.086 176.519 0.179 0.000 1.253 475 W CA -1.296 56.093 57.345 0.073 0.000 1.759 475 W CB -1.433 28.028 29.460 0.001 0.000 1.093 475 W HN 0.354 nan 8.180 nan 0.000 0.648 476 Y N 0.984 121.463 120.300 0.297 0.000 2.881 476 Y HA -0.033 4.517 4.550 0.000 0.000 0.335 476 Y C 1.886 177.875 175.900 0.147 0.000 1.263 476 Y CA 0.129 58.335 58.100 0.177 0.000 1.572 476 Y CB 0.558 39.084 38.460 0.110 0.000 1.237 476 Y HN -0.058 nan 8.280 nan 0.000 0.568 477 A N 3.287 126.262 122.820 0.260 0.000 2.019 477 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 477 A C 1.057 178.684 177.584 0.071 0.000 1.164 477 A CA 1.321 53.427 52.037 0.116 0.000 0.644 477 A CB -0.397 18.641 19.000 0.062 0.000 0.805 477 A HN 0.749 nan 8.150 nan 0.000 0.449 478 N N 0.134 118.885 118.700 0.085 0.000 2.469 478 N HA 0.358 5.098 4.740 -0.000 0.000 0.239 478 N C 1.112 176.667 175.510 0.075 0.000 1.053 478 N CA 0.484 53.553 53.050 0.033 0.000 0.937 478 N CB 0.709 39.184 38.487 -0.021 0.000 1.163 478 N HN 0.071 nan 8.380 nan 0.000 0.509 479 G N 2.711 111.537 108.800 0.044 0.000 2.507 479 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.221 479 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.221 479 G C 1.154 176.088 174.900 0.058 0.000 1.119 479 G CA 0.918 46.051 45.100 0.054 0.000 0.751 479 G HN 0.679 nan 8.290 nan 0.000 0.574 480 A N 0.154 122.991 122.820 0.027 0.000 2.235 480 A HA 0.568 4.888 4.320 -0.000 0.000 0.208 480 A C 2.371 179.981 177.584 0.044 0.000 1.172 480 A CA 1.566 53.618 52.037 0.024 0.000 0.786 480 A CB -0.179 18.821 19.000 0.001 0.000 0.804 480 A HN 0.698 nan 8.150 nan 0.000 0.479 481 A N -0.532 122.332 122.820 0.073 0.000 2.197 481 A HA 0.295 4.615 4.320 -0.000 0.000 0.210 481 A C 1.292 179.092 177.584 0.360 0.000 1.180 481 A CA -0.290 51.794 52.037 0.078 0.000 0.846 481 A CB 0.029 18.920 19.000 -0.182 0.000 0.884 481 A HN 0.483 nan 8.150 nan 0.000 0.487 482 R N -0.775 119.932 120.500 0.345 0.000 2.893 482 R HA 0.407 4.747 4.340 -0.000 0.000 0.279 482 R C -0.479 175.916 176.300 0.159 0.000 1.076 482 R CA -0.153 56.109 56.100 0.269 0.000 1.203 482 R CB 0.165 30.571 30.300 0.176 0.000 1.137 482 R HN 0.308 nan 8.270 nan 0.000 0.541 483 L N -0.094 121.175 121.223 0.077 0.000 2.439 483 L HA 0.270 4.610 4.340 -0.000 0.000 0.259 483 L C 0.737 177.642 176.870 0.060 0.000 1.129 483 L CA -0.359 54.515 54.840 0.058 0.000 0.803 483 L CB 1.399 43.468 42.059 0.016 0.000 1.161 483 L HN 0.739 nan 8.230 nan 0.000 0.462 484 T N -1.664 112.928 114.554 0.062 0.000 2.918 484 T HA 0.450 4.800 4.350 -0.000 0.000 0.283 484 T C 0.885 175.626 174.700 0.068 0.000 1.001 484 T CA -0.197 61.950 62.100 0.077 0.000 1.041 484 T CB 1.643 70.556 68.868 0.075 0.000 1.028 484 T HN 0.630 nan 8.240 nan 0.000 0.511 485 A N 1.935 124.805 122.820 0.083 0.000 1.969 485 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 485 A C 2.189 179.797 177.584 0.040 0.000 1.169 485 A CA 0.747 52.802 52.037 0.030 0.000 0.635 485 A CB -0.864 18.098 19.000 -0.064 0.000 0.810 485 A HN 0.861 nan 8.150 nan 0.000 0.445 486 L N -0.804 120.451 121.223 0.055 0.000 2.131 486 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 486 L C 2.542 179.439 176.870 0.045 0.000 1.092 486 L CA 2.241 57.110 54.840 0.048 0.000 0.759 486 L CB -0.526 41.566 42.059 0.055 0.000 0.903 486 L HN 0.442 nan 8.230 nan 0.000 0.435 487 R N 0.469 120.997 120.500 0.047 0.000 2.062 487 R HA -0.084 4.256 4.340 -0.000 0.000 0.229 487 R C 2.172 178.498 176.300 0.043 0.000 1.128 487 R CA 1.562 57.687 56.100 0.042 0.000 0.960 487 R CB -0.596 29.730 30.300 0.043 0.000 0.855 487 R HN 0.378 nan 8.270 nan 0.000 0.432 488 I N 1.028 121.629 120.570 0.052 0.000 2.163 488 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 488 I C 2.455 178.612 176.117 0.068 0.000 1.085 488 I CA 1.443 62.787 61.300 0.074 0.000 1.347 488 I CB -0.488 37.581 38.000 0.116 0.000 1.044 488 I HN 0.237 nan 8.210 nan 0.000 0.408 489 K N 1.745 122.183 120.400 0.063 0.000 2.152 489 K HA -0.254 4.066 4.320 -0.000 0.000 0.206 489 K C 2.043 178.662 176.600 0.032 0.000 1.048 489 K CA 1.686 58.003 56.287 0.050 0.000 0.933 489 K CB -0.058 32.470 32.500 0.048 0.000 0.721 489 K HN 0.277 nan 8.250 nan 0.000 0.447 490 K N -0.060 120.359 120.400 0.031 0.000 2.021 490 K HA -0.088 4.231 4.320 -0.000 0.000 0.205 490 K C 2.176 178.784 176.600 0.013 0.000 1.047 490 K CA 1.681 57.981 56.287 0.022 0.000 0.943 490 K CB -0.218 32.296 32.500 0.024 0.000 0.725 490 K HN 0.248 nan 8.250 nan 0.000 0.439 491 T N -0.034 114.529 114.554 0.015 0.000 2.821 491 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 491 T C 1.850 176.544 174.700 -0.009 0.000 1.046 491 T CA 0.884 62.987 62.100 0.005 0.000 1.139 491 T CB -0.172 68.701 68.868 0.008 0.000 0.871 491 T HN 0.097 nan 8.240 nan 0.000 0.454 492 L N 1.574 122.792 121.223 -0.009 0.000 2.141 492 L HA 0.143 4.483 4.340 -0.000 0.000 0.209 492 L C 2.951 179.799 176.870 -0.038 0.000 1.094 492 L CA 1.665 56.481 54.840 -0.039 0.000 0.763 492 L CB -1.187 40.847 42.059 -0.042 0.000 0.908 492 L HN 0.458 nan 8.230 nan 0.000 0.437 493 S N -1.583 114.107 115.700 -0.018 0.000 2.383 493 S HA -0.223 4.247 4.470 -0.000 0.000 0.227 493 S C 1.998 176.587 174.600 -0.019 0.000 1.026 493 S CA 1.213 59.403 58.200 -0.016 0.000 0.981 493 S CB -0.052 63.148 63.200 -0.001 0.000 0.818 493 S HN 0.459 nan 8.310 nan 0.000 0.472 494 Q N 0.878 120.669 119.800 -0.015 0.000 2.046 494 Q HA 0.054 4.394 4.340 -0.000 0.000 0.200 494 Q C 2.106 178.092 176.000 -0.023 0.000 0.975 494 Q CA 1.518 57.313 55.803 -0.015 0.000 0.836 494 Q CB -0.777 27.955 28.738 -0.009 0.000 0.896 494 Q HN 0.564 nan 8.270 nan 0.000 0.428 495 L N 0.034 121.238 121.223 -0.032 0.000 2.127 495 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 495 L C 2.183 179.025 176.870 -0.046 0.000 1.089 495 L CA 2.221 57.035 54.840 -0.042 0.000 0.757 495 L CB -0.990 41.035 42.059 -0.057 0.000 0.899 495 L HN 0.253 nan 8.230 nan 0.000 0.434 496 S N -0.901 114.771 115.700 -0.047 0.000 2.356 496 S HA -0.260 4.210 4.470 -0.000 0.000 0.223 496 S C 1.930 176.508 174.600 -0.037 0.000 1.032 496 S CA 1.785 59.956 58.200 -0.048 0.000 1.005 496 S CB -0.264 62.909 63.200 -0.045 0.000 0.867 496 S HN 0.757 nan 8.310 nan 0.000 0.449 497 Q N -0.231 119.552 119.800 -0.028 0.000 2.187 497 Q HA -0.003 4.337 4.340 -0.000 0.000 0.199 497 Q C 2.502 178.489 176.000 -0.022 0.000 0.957 497 Q CA 0.837 56.626 55.803 -0.023 0.000 0.857 497 Q CB -0.174 28.554 28.738 -0.016 0.000 0.929 497 Q HN 0.498 nan 8.270 nan 0.000 0.453 498 Q N 0.902 120.688 119.800 -0.023 0.000 2.096 498 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 498 Q C 1.515 177.500 176.000 -0.025 0.000 0.982 498 Q CA 1.127 56.917 55.803 -0.022 0.000 0.850 498 Q CB -0.037 28.687 28.738 -0.023 0.000 0.901 498 Q HN 0.391 nan 8.270 nan 0.000 0.422 499 E N -0.269 119.912 120.200 -0.032 0.000 2.512 499 E HA 0.050 4.400 4.350 -0.000 0.000 0.195 499 E C 0.570 177.151 176.600 -0.031 0.000 1.083 499 E CA 0.509 56.888 56.400 -0.035 0.000 0.873 499 E CB -0.319 29.353 29.700 -0.046 0.000 0.897 499 E HN 0.481 nan 8.360 nan 0.000 0.514 500 G N 2.077 110.861 108.800 -0.027 0.000 2.356 500 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.296 500 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.296 500 G C 0.400 175.284 174.900 -0.027 0.000 1.022 500 G CA 0.504 45.590 45.100 -0.024 0.000 0.961 500 G HN 0.277 nan 8.290 nan 0.000 0.510 501 I N 0.000 120.551 120.570 -0.031 0.000 2.984 501 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 501 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 501 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 501 I HN 0.000 nan 8.210 nan 0.000 0.494