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 2qtu_1_B DATA FIRST_RESID 260 DATA SEQUENCE LDALSPEQLV LTLLEAEPPH VLISRPXXXX XXASMMMSLT KLADKELVHM DATA SEQUENCE ISWAKKIPGF VELSLFDQVR LLESCWMEVL MMGLMWRSID HPGKLIFAPD DATA SEQUENCE LVLDRDEGKC VEGILEIFDM LLATTSRFRE LKLQHKEYLC VKAMILLNSS DATA SEQUENCE MYPLVXXXXX XXSSRKLAHL LNAVTDALVW VIAKSGISSQ QQSMRLANLL DATA SEQUENCE MLLSHVRHAS NKGMEHLLNM KXXXXXXVYD LLLEMLNAHV L 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 260 L HA 0.000 nan 4.340 nan 0.000 0.249 260 L C 0.000 176.874 176.870 0.007 0.000 1.165 260 L CA 0.000 54.864 54.840 0.039 0.000 0.813 260 L CB 0.000 42.076 42.059 0.029 0.000 0.961 261 D N 1.783 122.175 120.400 -0.013 0.000 2.178 261 D HA -0.074 4.566 4.640 -0.000 0.000 0.202 261 D C 1.845 178.115 176.300 -0.049 0.000 0.974 261 D CA 1.644 55.622 54.000 -0.036 0.000 0.841 261 D CB 0.504 41.283 40.800 -0.035 0.000 0.953 261 D HN 0.537 nan 8.370 nan 0.000 0.478 262 A N 0.412 123.210 122.820 -0.035 0.000 2.125 262 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 262 A C 2.220 179.772 177.584 -0.053 0.000 1.156 262 A CA 0.573 52.585 52.037 -0.041 0.000 0.671 262 A CB -0.409 18.575 19.000 -0.026 0.000 0.794 262 A HN 0.356 nan 8.150 nan 0.000 0.459 263 L N 0.078 121.272 121.223 -0.049 0.000 2.653 263 L HA 0.119 4.459 4.340 -0.000 0.000 0.231 263 L C 0.266 177.072 176.870 -0.107 0.000 1.153 263 L CA -0.409 54.391 54.840 -0.066 0.000 0.933 263 L CB 0.109 42.142 42.059 -0.043 0.000 1.175 263 L HN 0.106 nan 8.230 nan 0.000 0.473 264 S N 0.945 116.569 115.700 -0.126 0.000 2.549 264 S HA 0.091 4.561 4.470 -0.000 0.000 0.283 264 S C -1.303 173.122 174.600 -0.292 0.000 1.320 264 S CA -1.026 57.059 58.200 -0.193 0.000 1.058 264 S CB 1.075 64.163 63.200 -0.186 0.000 0.882 264 S HN -0.014 nan 8.310 nan 0.000 0.498 265 P HA -0.225 nan 4.420 nan 0.000 0.219 265 P C 1.301 178.151 177.300 -0.750 0.000 1.161 265 P CA 1.340 64.077 63.100 -0.605 0.000 0.909 265 P CB 0.212 31.284 31.700 -1.047 0.000 0.793 266 E N -1.075 118.581 120.200 -0.907 0.000 2.046 266 E HA -0.189 4.161 4.350 -0.000 0.000 0.190 266 E C 2.243 178.704 176.600 -0.232 0.000 0.982 266 E CA 0.960 57.010 56.400 -0.585 0.000 0.800 266 E CB -0.243 29.206 29.700 -0.419 0.000 0.756 266 E HN 0.260 nan 8.360 nan 0.000 0.449 267 Q N 0.217 119.894 119.800 -0.204 0.000 2.084 267 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 267 Q C 2.364 178.309 176.000 -0.091 0.000 0.978 267 Q CA 0.849 56.584 55.803 -0.114 0.000 0.844 267 Q CB -0.502 28.174 28.738 -0.102 0.000 0.898 267 Q HN 0.274 nan 8.270 nan 0.000 0.426 268 L N 1.151 122.306 121.223 -0.114 0.000 2.012 268 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 268 L C 2.331 179.175 176.870 -0.044 0.000 1.073 268 L CA 1.451 56.243 54.840 -0.080 0.000 0.748 268 L CB -0.759 41.246 42.059 -0.091 0.000 0.891 268 L HN -0.021 nan 8.230 nan 0.000 0.431 269 V N -0.509 119.393 119.914 -0.019 0.000 2.343 269 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 269 V C 2.571 178.679 176.094 0.022 0.000 1.051 269 V CA 1.900 64.221 62.300 0.034 0.000 1.036 269 V CB -0.500 31.401 31.823 0.130 0.000 0.654 269 V HN 0.434 nan 8.190 nan 0.000 0.451 270 L N -0.447 120.782 121.223 0.010 0.000 2.083 270 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 270 L C 2.596 179.465 176.870 -0.002 0.000 1.083 270 L CA 1.829 56.672 54.840 0.006 0.000 0.752 270 L CB -0.964 41.095 42.059 -0.000 0.000 0.899 270 L HN 0.350 nan 8.230 nan 0.000 0.433 271 T N 0.206 114.751 114.554 -0.016 0.000 2.821 271 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 271 T C 1.974 176.667 174.700 -0.012 0.000 1.046 271 T CA 1.084 63.171 62.100 -0.020 0.000 1.139 271 T CB -0.162 68.682 68.868 -0.039 0.000 0.871 271 T HN 0.194 nan 8.240 nan 0.000 0.454 272 L N 0.470 121.688 121.223 -0.008 0.000 2.141 272 L HA -0.019 4.321 4.340 -0.000 0.000 0.209 272 L C 2.376 179.287 176.870 0.068 0.000 1.094 272 L CA 0.537 55.390 54.840 0.022 0.000 0.763 272 L CB -0.507 41.561 42.059 0.014 0.000 0.908 272 L HN 0.237 nan 8.230 nan 0.000 0.437 273 L N -0.110 121.140 121.223 0.044 0.000 1.976 273 L HA -0.208 4.131 4.340 -0.000 0.000 0.209 273 L C 2.545 179.452 176.870 0.061 0.000 1.071 273 L CA 1.887 56.759 54.840 0.053 0.000 0.746 273 L CB -0.666 41.401 42.059 0.015 0.000 0.890 273 L HN 0.155 nan 8.230 nan 0.000 0.432 274 E N 0.309 120.534 120.200 0.042 0.000 2.160 274 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 274 E C 2.062 178.701 176.600 0.065 0.000 0.991 274 E CA 1.287 57.712 56.400 0.042 0.000 0.810 274 E CB -0.541 29.173 29.700 0.024 0.000 0.742 274 E HN 0.670 nan 8.360 nan 0.000 0.466 275 A N 1.391 124.260 122.820 0.082 0.000 2.239 275 A HA -0.079 4.241 4.320 -0.000 0.000 0.209 275 A C 0.849 178.594 177.584 0.268 0.000 1.171 275 A CA 0.206 52.322 52.037 0.132 0.000 0.768 275 A CB -0.102 18.933 19.000 0.057 0.000 0.790 275 A HN -0.054 nan 8.150 nan 0.000 0.478 276 E N 1.264 121.574 120.200 0.183 0.000 2.414 276 E HA 0.179 4.529 4.350 -0.000 0.000 0.263 276 E C -2.275 174.361 176.600 0.060 0.000 1.000 276 E CA -1.629 54.845 56.400 0.124 0.000 0.914 276 E CB 0.111 29.864 29.700 0.088 0.000 0.948 276 E HN 0.235 nan 8.360 nan 0.000 0.444 277 P HA 0.080 nan 4.420 nan 0.000 0.268 277 P C -2.205 174.997 177.300 -0.165 0.000 1.208 277 P CA -0.749 62.309 63.100 -0.070 0.000 0.777 277 P CB -0.199 31.437 31.700 -0.106 0.000 0.875 278 P HA 0.154 nan 4.420 nan 0.000 0.274 278 P C -0.486 176.660 177.300 -0.256 0.000 1.256 278 P CA -0.237 62.718 63.100 -0.242 0.000 0.795 278 P CB 0.421 31.979 31.700 -0.237 0.000 1.038 279 H N -1.285 117.728 119.070 -0.094 0.000 2.897 279 H HA 0.191 4.746 4.556 -0.000 0.000 0.347 279 H C -0.183 175.097 175.328 -0.079 0.000 1.068 279 H CA 0.085 56.094 56.048 -0.064 0.000 1.426 279 H CB 0.240 29.983 29.762 -0.031 0.000 1.410 279 H HN -0.020 nan 8.280 nan 0.000 0.597 280 V N 6.002 125.970 119.914 0.090 0.000 2.293 280 V HA 0.106 4.226 4.120 -0.000 0.000 0.275 280 V C -0.113 176.031 176.094 0.084 0.000 1.021 280 V CA -0.529 61.814 62.300 0.071 0.000 0.815 280 V CB 0.727 32.599 31.823 0.081 0.000 1.025 280 V HN 0.551 nan 8.190 nan 0.000 0.448 281 L N 5.410 126.675 121.223 0.070 0.000 2.315 281 L HA 0.352 4.692 4.340 -0.000 0.000 0.283 281 L C 1.431 178.332 176.870 0.051 0.000 1.089 281 L CA 0.069 54.939 54.840 0.050 0.000 0.833 281 L CB 1.189 43.268 42.059 0.034 0.000 1.170 281 L HN 0.658 nan 8.230 nan 0.000 0.442 282 I N 1.842 122.439 120.570 0.045 0.000 2.439 282 I HA -0.174 3.996 4.170 -0.000 0.000 0.251 282 I C 0.786 176.919 176.117 0.028 0.000 1.139 282 I CA 0.615 61.939 61.300 0.039 0.000 1.438 282 I CB 0.320 38.339 38.000 0.032 0.000 1.085 282 I HN 0.867 nan 8.210 nan 0.000 0.427 283 S N 1.065 116.778 115.700 0.022 0.000 3.578 283 S HA -0.192 4.277 4.470 -0.000 0.000 0.449 283 S C 0.158 174.765 174.600 0.012 0.000 0.853 283 S CA 0.551 58.761 58.200 0.016 0.000 1.348 283 S CB -1.742 61.470 63.200 0.019 0.000 0.907 283 S HN 0.735 nan 8.310 nan 0.000 0.627 284 R N 1.254 121.759 120.500 0.009 0.000 2.265 284 R HA 0.660 4.999 4.340 -0.000 0.000 0.314 284 R C -0.897 175.406 176.300 0.004 0.000 1.053 284 R CA -1.177 54.926 56.100 0.006 0.000 0.931 284 R CB -1.007 29.294 30.300 0.003 0.000 1.024 284 R HN 0.425 nan 8.270 nan 0.000 0.457 293 S N 0.490 116.189 115.700 -0.003 0.000 2.362 293 S HA -0.067 4.402 4.470 -0.000 0.000 0.221 293 S C 2.145 176.737 174.600 -0.013 0.000 1.032 293 S CA 1.712 59.909 58.200 -0.005 0.000 0.973 293 S CB -0.619 62.578 63.200 -0.005 0.000 0.849 293 S HN 0.660 nan 8.310 nan 0.000 0.465 294 M N 0.557 120.147 119.600 -0.018 0.000 2.080 294 M HA -0.069 4.411 4.480 -0.000 0.000 0.260 294 M C 1.740 178.013 176.300 -0.044 0.000 1.068 294 M CA 1.756 57.036 55.300 -0.033 0.000 1.109 294 M CB -0.328 32.254 32.600 -0.030 0.000 1.342 294 M HN 0.270 nan 8.290 nan 0.000 0.405 295 M N -0.408 119.180 119.600 -0.020 0.000 2.557 295 M HA -0.096 4.384 4.480 -0.000 0.000 0.259 295 M C 1.922 178.225 176.300 0.004 0.000 1.086 295 M CA 1.062 56.361 55.300 -0.001 0.000 1.096 295 M CB -1.202 31.421 32.600 0.038 0.000 1.424 295 M HN 0.469 nan 8.290 nan 0.000 0.488 296 M N -0.023 119.575 119.600 -0.003 0.000 2.248 296 M HA 0.034 4.514 4.480 -0.000 0.000 0.265 296 M C 2.085 178.381 176.300 -0.006 0.000 1.079 296 M CA 1.575 56.876 55.300 0.002 0.000 1.150 296 M CB -0.456 32.145 32.600 0.002 0.000 1.366 296 M HN 0.074 nan 8.290 nan 0.000 0.433 297 S N 0.953 116.640 115.700 -0.022 0.000 2.351 297 S HA -0.132 4.338 4.470 -0.000 0.000 0.220 297 S C 1.921 176.492 174.600 -0.049 0.000 1.035 297 S CA 1.834 60.014 58.200 -0.033 0.000 1.031 297 S CB -0.895 62.277 63.200 -0.048 0.000 0.928 297 S HN 0.567 nan 8.310 nan 0.000 0.433 298 L N 1.403 122.566 121.223 -0.099 0.000 2.043 298 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 298 L C 2.994 179.856 176.870 -0.012 0.000 1.075 298 L CA 1.745 56.507 54.840 -0.130 0.000 0.752 298 L CB -1.475 40.470 42.059 -0.190 0.000 0.891 298 L HN 0.553 nan 8.230 nan 0.000 0.432 299 T N -2.844 111.719 114.554 0.014 0.000 2.857 299 T HA -0.225 4.125 4.350 -0.000 0.000 0.266 299 T C 1.849 176.572 174.700 0.038 0.000 1.048 299 T CA 1.173 63.303 62.100 0.050 0.000 1.139 299 T CB -0.158 68.740 68.868 0.051 0.000 0.874 299 T HN 0.257 nan 8.240 nan 0.000 0.455 300 K N 0.283 120.696 120.400 0.022 0.000 2.103 300 K HA 0.031 4.351 4.320 -0.000 0.000 0.204 300 K C 2.261 178.882 176.600 0.034 0.000 1.052 300 K CA 0.841 57.141 56.287 0.021 0.000 0.945 300 K CB -0.306 32.203 32.500 0.015 0.000 0.722 300 K HN 0.286 nan 8.250 nan 0.000 0.443 301 L N 1.252 122.500 121.223 0.040 0.000 1.994 301 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 301 L C 2.264 179.190 176.870 0.093 0.000 1.071 301 L CA 2.189 57.069 54.840 0.067 0.000 0.745 301 L CB -0.868 41.230 42.059 0.065 0.000 0.892 301 L HN 0.226 nan 8.230 nan 0.000 0.431 302 A N -0.799 122.085 122.820 0.107 0.000 1.917 302 A HA -0.324 3.995 4.320 -0.000 0.000 0.219 302 A C 2.084 179.719 177.584 0.084 0.000 1.182 302 A CA 2.125 54.254 52.037 0.153 0.000 0.633 302 A CB -1.129 18.004 19.000 0.223 0.000 0.819 302 A HN 0.636 nan 8.150 nan 0.000 0.448 303 D N -0.727 119.693 120.400 0.034 0.000 2.097 303 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 303 D C 1.960 178.256 176.300 -0.007 0.000 0.989 303 D CA 1.684 55.671 54.000 -0.022 0.000 0.827 303 D CB -0.129 40.655 40.800 -0.026 0.000 0.966 303 D HN 0.463 nan 8.370 nan 0.000 0.456 304 K N 0.003 120.423 120.400 0.033 0.000 2.057 304 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 304 K C 2.250 178.925 176.600 0.125 0.000 1.049 304 K CA 1.270 57.594 56.287 0.061 0.000 0.931 304 K CB -0.098 32.462 32.500 0.100 0.000 0.714 304 K HN 0.311 nan 8.250 nan 0.000 0.440 305 E N 0.831 121.119 120.200 0.146 0.000 2.110 305 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 305 E C 2.040 178.722 176.600 0.137 0.000 0.988 305 E CA 0.768 57.275 56.400 0.178 0.000 0.804 305 E CB -0.055 29.734 29.700 0.148 0.000 0.745 305 E HN 0.253 nan 8.360 nan 0.000 0.458 306 L N 0.611 121.879 121.223 0.074 0.000 2.131 306 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 306 L C 2.407 179.271 176.870 -0.010 0.000 1.092 306 L CA 0.620 55.477 54.840 0.027 0.000 0.759 306 L CB -0.354 41.654 42.059 -0.085 0.000 0.903 306 L HN 0.080 nan 8.230 nan 0.000 0.435 307 V N -0.479 119.396 119.914 -0.065 0.000 2.261 307 V HA -0.330 3.790 4.120 -0.000 0.000 0.246 307 V C 2.215 178.232 176.094 -0.129 0.000 1.047 307 V CA 2.078 64.285 62.300 -0.155 0.000 1.015 307 V CB -0.794 30.851 31.823 -0.297 0.000 0.642 307 V HN 0.479 nan 8.190 nan 0.000 0.446 308 H N -1.292 117.796 119.070 0.028 0.000 2.457 308 H HA -0.076 4.480 4.556 -0.000 0.000 0.294 308 H C 2.137 177.516 175.328 0.086 0.000 1.064 308 H CA 1.537 57.613 56.048 0.047 0.000 1.330 308 H CB -0.087 29.697 29.762 0.036 0.000 1.395 308 H HN 0.279 nan 8.280 nan 0.000 0.541 309 M N 0.320 120.033 119.600 0.188 0.000 2.175 309 M HA -0.148 4.332 4.480 -0.000 0.000 0.264 309 M C 1.333 177.775 176.300 0.238 0.000 1.063 309 M CA 1.294 56.721 55.300 0.212 0.000 1.119 309 M CB 0.150 32.843 32.600 0.154 0.000 1.377 309 M HN 0.267 nan 8.290 nan 0.000 0.415 310 I N -0.054 120.572 120.570 0.093 0.000 2.179 310 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 310 I C 2.339 178.434 176.117 -0.036 0.000 1.088 310 I CA 1.291 62.579 61.300 -0.020 0.000 1.357 310 I CB -1.743 36.199 38.000 -0.097 0.000 1.051 310 I HN 0.281 nan 8.210 nan 0.000 0.409 311 S N 0.361 116.076 115.700 0.025 0.000 2.374 311 S HA -0.256 4.214 4.470 -0.000 0.000 0.227 311 S C 1.663 176.295 174.600 0.052 0.000 1.037 311 S CA 1.744 59.966 58.200 0.037 0.000 1.024 311 S CB -0.680 62.577 63.200 0.095 0.000 0.861 311 S HN 0.666 nan 8.310 nan 0.000 0.456 312 W N 2.596 123.856 121.300 -0.066 0.000 2.378 312 W HA -0.053 4.606 4.660 -0.000 0.000 0.313 312 W C 2.450 178.872 176.519 -0.163 0.000 1.197 312 W CA 1.140 58.435 57.345 -0.085 0.000 1.304 312 W CB -0.844 28.573 29.460 -0.071 0.000 1.148 312 W HN 0.220 nan 8.180 nan 0.000 0.494 313 A N 0.923 123.427 122.820 -0.527 0.000 1.908 313 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 313 A C 2.003 179.135 177.584 -0.754 0.000 1.181 313 A CA 2.029 53.393 52.037 -1.122 0.000 0.627 313 A CB -0.844 17.467 19.000 -1.148 0.000 0.818 313 A HN 0.398 nan 8.150 nan 0.000 0.445 314 K N -0.407 119.813 120.400 -0.301 0.000 2.280 314 K HA -0.096 4.223 4.320 -0.000 0.000 0.202 314 K C 1.377 177.949 176.600 -0.047 0.000 1.047 314 K CA 1.289 57.578 56.287 0.003 0.000 0.942 314 K CB -0.096 32.406 32.500 0.002 0.000 0.739 314 K HN 0.457 nan 8.250 nan 0.000 0.457 315 K N 0.397 120.691 120.400 -0.177 0.000 2.404 315 K HA 0.151 4.471 4.320 -0.000 0.000 0.194 315 K C 0.290 176.770 176.600 -0.200 0.000 1.023 315 K CA 0.018 56.217 56.287 -0.146 0.000 1.094 315 K CB 0.354 32.785 32.500 -0.116 0.000 0.841 315 K HN 0.057 nan 8.250 nan 0.000 0.523 316 I N 3.534 123.918 120.570 -0.310 0.000 2.436 316 I HA 0.069 4.239 4.170 -0.000 0.000 0.289 316 I C -2.259 173.810 176.117 -0.080 0.000 1.083 316 I CA -2.372 58.768 61.300 -0.266 0.000 1.372 316 I CB 0.430 38.179 38.000 -0.419 0.000 1.408 316 I HN -0.247 nan 8.210 nan 0.000 0.516 317 P HA -0.063 nan 4.420 nan 0.000 0.257 317 P C 0.894 178.204 177.300 0.016 0.000 1.162 317 P CA 0.942 64.030 63.100 -0.019 0.000 0.762 317 P CB 0.390 32.072 31.700 -0.030 0.000 0.753 318 G N 2.833 111.651 108.800 0.031 0.000 2.225 318 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.254 318 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.254 318 G C 0.811 175.735 174.900 0.040 0.000 0.988 318 G CA 0.216 45.336 45.100 0.034 0.000 0.625 318 G HN 0.495 nan 8.290 nan 0.000 0.527 319 F N 1.677 121.592 119.950 -0.059 0.000 2.102 319 F HA 0.054 4.580 4.527 -0.000 0.000 0.298 319 F C 2.568 178.360 175.800 -0.013 0.000 1.105 319 F CA 2.472 60.439 58.000 -0.055 0.000 1.239 319 F CB -0.464 38.465 39.000 -0.118 0.000 0.991 319 F HN 0.092 nan 8.300 nan 0.000 0.474 320 V N 0.460 120.365 119.914 -0.015 0.000 2.688 320 V HA -0.262 3.858 4.120 -0.000 0.000 0.256 320 V C 1.667 177.697 176.094 -0.106 0.000 1.084 320 V CA 2.098 64.366 62.300 -0.054 0.000 1.103 320 V CB -0.662 31.193 31.823 0.054 0.000 0.688 320 V HN 0.374 nan 8.190 nan 0.000 0.480 321 E N -0.412 119.733 120.200 -0.091 0.000 2.437 321 E HA 0.188 4.538 4.350 -0.000 0.000 0.189 321 E C 0.236 176.779 176.600 -0.096 0.000 1.054 321 E CA -0.223 56.133 56.400 -0.072 0.000 0.874 321 E CB 0.227 29.905 29.700 -0.037 0.000 1.011 321 E HN 0.516 nan 8.360 nan 0.000 0.474 322 L N 1.042 122.162 121.223 -0.171 0.000 2.454 322 L HA 0.150 4.490 4.340 -0.000 0.000 0.256 322 L C 0.944 177.734 176.870 -0.133 0.000 1.136 322 L CA -0.670 54.077 54.840 -0.156 0.000 0.804 322 L CB 0.716 42.633 42.059 -0.237 0.000 1.181 322 L HN 0.000 nan 8.230 nan 0.000 0.469 323 S N 0.213 115.871 115.700 -0.070 0.000 2.572 323 S HA 0.044 4.514 4.470 -0.000 0.000 0.279 323 S C 0.865 175.437 174.600 -0.046 0.000 1.341 323 S CA -0.609 57.574 58.200 -0.029 0.000 1.043 323 S CB 0.838 64.060 63.200 0.037 0.000 0.887 323 S HN 0.526 nan 8.310 nan 0.000 0.516 324 L N 2.255 123.454 121.223 -0.039 0.000 2.079 324 L HA 0.009 4.349 4.340 -0.000 0.000 0.210 324 L C 1.987 178.858 176.870 0.001 0.000 1.081 324 L CA 1.658 56.453 54.840 -0.076 0.000 0.752 324 L CB -1.094 40.917 42.059 -0.079 0.000 0.896 324 L HN 0.915 nan 8.230 nan 0.000 0.433 325 F N -0.030 119.875 119.950 -0.074 0.000 2.126 325 F HA -0.290 4.237 4.527 -0.000 0.000 0.299 325 F C 2.156 177.949 175.800 -0.012 0.000 1.096 325 F CA 1.829 59.807 58.000 -0.036 0.000 1.255 325 F CB -0.002 38.983 39.000 -0.024 0.000 0.997 325 F HN 0.197 nan 8.300 nan 0.000 0.479 326 D N -0.341 120.075 120.400 0.026 0.000 2.162 326 D HA -0.140 4.499 4.640 -0.000 0.000 0.203 326 D C 2.193 178.458 176.300 -0.059 0.000 0.967 326 D CA 0.990 54.969 54.000 -0.036 0.000 0.840 326 D CB -0.429 40.379 40.800 0.014 0.000 0.972 326 D HN 0.447 nan 8.370 nan 0.000 0.482 327 Q N 0.252 119.982 119.800 -0.118 0.000 2.096 327 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 327 Q C 2.310 178.415 176.000 0.175 0.000 0.982 327 Q CA 0.986 56.750 55.803 -0.065 0.000 0.850 327 Q CB 0.011 28.643 28.738 -0.176 0.000 0.901 327 Q HN 0.158 nan 8.270 nan 0.000 0.422 328 V N 0.676 120.611 119.914 0.034 0.000 2.379 328 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 328 V C 2.204 178.299 176.094 0.001 0.000 1.044 328 V CA 1.573 63.895 62.300 0.035 0.000 1.036 328 V CB -0.483 31.303 31.823 -0.061 0.000 0.664 328 V HN 0.273 nan 8.190 nan 0.000 0.453 329 R N -0.284 120.139 120.500 -0.128 0.000 2.094 329 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 329 R C 2.270 178.611 176.300 0.068 0.000 1.137 329 R CA 1.826 57.865 56.100 -0.101 0.000 0.943 329 R CB -0.478 29.717 30.300 -0.174 0.000 0.850 329 R HN 0.422 nan 8.270 nan 0.000 0.433 330 L N 0.274 121.575 121.223 0.130 0.000 2.027 330 L HA -0.174 4.166 4.340 -0.000 0.000 0.206 330 L C 2.436 179.445 176.870 0.233 0.000 1.074 330 L CA 1.127 56.087 54.840 0.200 0.000 0.745 330 L CB -0.478 41.751 42.059 0.283 0.000 0.898 330 L HN 0.202 nan 8.230 nan 0.000 0.433 331 L N -0.163 121.222 121.223 0.269 0.000 2.079 331 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 331 L C 2.676 179.737 176.870 0.318 0.000 1.081 331 L CA 1.444 56.446 54.840 0.270 0.000 0.752 331 L CB -0.490 41.725 42.059 0.260 0.000 0.896 331 L HN 0.377 nan 8.230 nan 0.000 0.433 332 E N -0.320 120.045 120.200 0.275 0.000 2.150 332 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 332 E C 2.102 178.981 176.600 0.466 0.000 0.985 332 E CA 1.277 57.900 56.400 0.371 0.000 0.814 332 E CB 0.165 30.011 29.700 0.244 0.000 0.752 332 E HN 0.356 nan 8.360 nan 0.000 0.466 333 S N -0.384 115.486 115.700 0.284 0.000 2.446 333 S HA -0.086 4.384 4.470 -0.000 0.000 0.225 333 S C 1.994 176.660 174.600 0.110 0.000 1.016 333 S CA 0.870 59.183 58.200 0.189 0.000 0.943 333 S CB 0.112 63.402 63.200 0.150 0.000 0.786 333 S HN 0.642 nan 8.310 nan 0.000 0.508 334 C N 0.857 120.249 119.300 0.154 0.000 3.019 334 C HA 0.298 4.758 4.460 -0.000 0.000 0.295 334 C C 2.505 177.510 174.990 0.026 0.000 1.256 334 C CA -0.709 58.357 59.018 0.080 0.000 1.706 334 C CB -1.510 26.314 27.740 0.140 0.000 2.153 334 C HN 0.828 nan 8.230 nan 0.000 0.618 335 W N 1.792 123.153 121.300 0.102 0.000 2.325 335 W HA -0.182 4.478 4.660 -0.000 0.000 0.299 335 W C 2.025 178.588 176.519 0.073 0.000 1.215 335 W CA 1.397 58.794 57.345 0.086 0.000 1.244 335 W CB -1.335 28.182 29.460 0.094 0.000 1.140 335 W HN 0.321 nan 8.180 nan 0.000 0.523 336 M N 2.152 121.224 119.600 -0.880 0.000 2.067 336 M HA -0.163 4.316 4.480 -0.000 0.000 0.260 336 M C 2.193 178.339 176.300 -0.257 0.000 1.069 336 M CA 2.370 57.230 55.300 -0.734 0.000 1.117 336 M CB -0.922 31.087 32.600 -0.984 0.000 1.334 336 M HN 0.087 nan 8.290 nan 0.000 0.407 337 E N -0.983 119.099 120.200 -0.197 0.000 2.097 337 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 337 E C 1.928 178.505 176.600 -0.038 0.000 1.000 337 E CA 1.813 58.170 56.400 -0.072 0.000 0.804 337 E CB -0.614 29.068 29.700 -0.031 0.000 0.740 337 E HN 0.407 nan 8.360 nan 0.000 0.454 338 V N 1.516 121.410 119.914 -0.033 0.000 2.515 338 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 338 V C 2.272 178.326 176.094 -0.067 0.000 1.058 338 V CA 1.307 63.568 62.300 -0.066 0.000 1.064 338 V CB -0.416 31.358 31.823 -0.082 0.000 0.675 338 V HN 0.242 nan 8.190 nan 0.000 0.461 339 L N -1.298 119.924 121.223 -0.002 0.000 2.056 339 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 339 L C 2.508 179.389 176.870 0.018 0.000 1.078 339 L CA 1.620 56.484 54.840 0.040 0.000 0.749 339 L CB -0.397 41.745 42.059 0.138 0.000 0.901 339 L HN 0.296 nan 8.230 nan 0.000 0.433 340 M N -1.387 118.215 119.600 0.003 0.000 2.132 340 M HA -0.240 4.240 4.480 -0.000 0.000 0.263 340 M C 2.359 178.657 176.300 -0.004 0.000 1.065 340 M CA 1.637 56.934 55.300 -0.005 0.000 1.122 340 M CB -0.265 32.334 32.600 -0.001 0.000 1.365 340 M HN 0.219 nan 8.290 nan 0.000 0.411 341 M N 0.645 120.252 119.600 0.012 0.000 2.106 341 M HA -0.104 4.376 4.480 -0.000 0.000 0.259 341 M C 1.956 178.287 176.300 0.052 0.000 1.068 341 M CA 1.978 57.299 55.300 0.035 0.000 1.100 341 M CB -1.030 31.581 32.600 0.019 0.000 1.351 341 M HN 0.267 nan 8.290 nan 0.000 0.404 342 G N -0.439 108.376 108.800 0.026 0.000 2.422 342 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 342 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 342 G C 1.408 176.293 174.900 -0.026 0.000 1.140 342 G CA 0.962 46.087 45.100 0.041 0.000 0.775 342 G HN 0.490 nan 8.290 nan 0.000 0.545 343 L N 0.687 121.861 121.223 -0.083 0.000 1.976 343 L HA 0.026 4.366 4.340 -0.000 0.000 0.209 343 L C 2.882 179.628 176.870 -0.208 0.000 1.071 343 L CA 1.852 56.564 54.840 -0.213 0.000 0.746 343 L CB -0.538 41.331 42.059 -0.316 0.000 0.890 343 L HN 0.242 nan 8.230 nan 0.000 0.432 344 M N -1.727 117.797 119.600 -0.126 0.000 2.106 344 M HA -0.311 4.169 4.480 -0.000 0.000 0.259 344 M C 2.247 178.485 176.300 -0.103 0.000 1.068 344 M CA 2.459 57.715 55.300 -0.074 0.000 1.100 344 M CB -0.902 31.732 32.600 0.056 0.000 1.351 344 M HN 0.631 nan 8.290 nan 0.000 0.404 345 W N 2.461 123.543 121.300 -0.363 0.000 2.381 345 W HA -0.175 4.485 4.660 -0.000 0.000 0.301 345 W C 2.108 178.376 176.519 -0.418 0.000 1.205 345 W CA 1.502 58.514 57.345 -0.554 0.000 1.285 345 W CB -0.193 28.608 29.460 -1.099 0.000 1.133 345 W HN 0.230 nan 8.180 nan 0.000 0.521 346 R N -0.006 120.232 120.500 -0.436 0.000 2.193 346 R HA 0.026 4.366 4.340 -0.000 0.000 0.213 346 R C 1.919 178.019 176.300 -0.332 0.000 1.055 346 R CA 1.364 57.188 56.100 -0.460 0.000 0.995 346 R CB -0.823 29.337 30.300 -0.233 0.000 0.893 346 R HN -0.077 nan 8.270 nan 0.000 0.459 347 S N 1.197 116.731 115.700 -0.278 0.000 2.603 347 S HA 0.094 4.564 4.470 -0.000 0.000 0.220 347 S C 1.620 176.113 174.600 -0.179 0.000 0.967 347 S CA 0.081 58.166 58.200 -0.192 0.000 0.920 347 S CB -0.092 62.977 63.200 -0.219 0.000 0.773 347 S HN 0.278 nan 8.310 nan 0.000 0.529 348 I N 1.447 121.843 120.570 -0.290 0.000 2.567 348 I HA -0.159 4.011 4.170 -0.000 0.000 0.257 348 I C 0.504 176.465 176.117 -0.260 0.000 1.184 348 I CA 1.244 62.391 61.300 -0.254 0.000 1.451 348 I CB 0.135 37.923 38.000 -0.353 0.000 1.089 348 I HN 0.098 nan 8.210 nan 0.000 0.441 349 D N -0.538 119.650 120.400 -0.354 0.000 2.402 349 D HA 0.163 4.803 4.640 -0.000 0.000 0.216 349 D C -0.248 175.616 176.300 -0.727 0.000 1.128 349 D CA 0.287 53.990 54.000 -0.496 0.000 0.833 349 D CB 0.194 40.651 40.800 -0.572 0.000 0.971 349 D HN 0.382 nan 8.370 nan 0.000 0.503 350 H N 1.105 120.091 119.070 -0.141 0.000 2.761 350 H HA 0.218 4.774 4.556 -0.000 0.000 0.263 350 H C -2.421 172.848 175.328 -0.099 0.000 1.292 350 H CA -1.389 54.592 56.048 -0.111 0.000 1.540 350 H CB 1.533 31.225 29.762 -0.117 0.000 1.569 350 H HN -0.034 nan 8.280 nan 0.000 0.510 351 P HA 0.052 nan 4.420 nan 0.000 0.268 351 P C 1.130 178.429 177.300 -0.003 0.000 1.205 351 P CA 0.845 63.931 63.100 -0.023 0.000 0.771 351 P CB 1.079 32.759 31.700 -0.033 0.000 0.858 352 G N 1.380 110.173 108.800 -0.012 0.000 2.176 352 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.253 352 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.253 352 G C 0.073 174.970 174.900 -0.005 0.000 0.979 352 G CA 0.154 45.255 45.100 0.000 0.000 0.641 352 G HN 0.625 nan 8.290 nan 0.000 0.530 353 K N -0.698 119.685 120.400 -0.029 0.000 2.444 353 K HA 0.803 5.123 4.320 -0.000 0.000 0.252 353 K C -0.794 175.722 176.600 -0.140 0.000 0.993 353 K CA -0.946 55.306 56.287 -0.058 0.000 0.847 353 K CB 2.150 34.621 32.500 -0.048 0.000 1.340 353 K HN 0.088 nan 8.250 nan 0.000 0.446 354 L N 2.753 123.858 121.223 -0.197 0.000 2.471 354 L HA 0.353 4.693 4.340 -0.000 0.000 0.263 354 L C -0.958 175.711 176.870 -0.336 0.000 0.985 354 L CA -0.822 53.783 54.840 -0.391 0.000 0.868 354 L CB 1.171 42.834 42.059 -0.659 0.000 1.203 354 L HN 0.458 nan 8.230 nan 0.000 0.429 355 I N 3.028 123.425 120.570 -0.288 0.000 2.357 355 I HA 0.044 4.214 4.170 -0.000 0.000 0.300 355 I C 0.847 176.838 176.117 -0.210 0.000 1.159 355 I CA 0.502 61.694 61.300 -0.180 0.000 1.339 355 I CB -0.196 37.712 38.000 -0.152 0.000 1.458 355 I HN 0.419 nan 8.210 nan 0.000 0.577 356 F N 3.821 123.727 119.950 -0.073 0.000 2.163 356 F HA 0.214 4.741 4.527 -0.000 0.000 0.297 356 F C 1.445 177.237 175.800 -0.014 0.000 1.094 356 F CA 1.016 58.989 58.000 -0.045 0.000 1.290 356 F CB 0.041 39.022 39.000 -0.032 0.000 1.017 356 F HN 0.497 nan 8.300 nan 0.000 0.483 357 A N -1.601 121.323 122.820 0.174 0.000 2.599 357 A HA 0.506 4.826 4.320 -0.000 0.000 0.290 357 A C -2.147 175.472 177.584 0.057 0.000 1.101 357 A CA -0.918 51.187 52.037 0.113 0.000 0.674 357 A CB 0.047 19.117 19.000 0.116 0.000 1.277 357 A HN -0.149 nan 8.150 nan 0.000 0.419 358 P HA -0.012 nan 4.420 nan 0.000 0.226 358 P C -0.037 177.245 177.300 -0.029 0.000 1.146 358 P CA 1.499 64.576 63.100 -0.039 0.000 0.773 358 P CB 0.293 31.930 31.700 -0.106 0.000 0.772 359 D N -1.466 118.935 120.400 0.002 0.000 2.650 359 D HA 0.197 4.837 4.640 -0.000 0.000 0.265 359 D C -0.703 175.609 176.300 0.019 0.000 1.339 359 D CA -0.100 53.901 54.000 0.001 0.000 0.816 359 D CB 0.200 41.000 40.800 -0.001 0.000 1.091 359 D HN -0.042 nan 8.370 nan 0.000 0.483 360 L N 1.210 122.457 121.223 0.041 0.000 2.457 360 L HA 0.311 4.651 4.340 -0.000 0.000 0.259 360 L C -1.644 175.301 176.870 0.124 0.000 1.377 360 L CA -0.544 54.339 54.840 0.072 0.000 0.887 360 L CB 1.167 43.272 42.059 0.076 0.000 1.085 360 L HN -0.295 nan 8.230 nan 0.000 0.509 361 V N 4.200 124.156 119.914 0.070 0.000 2.370 361 V HA 0.519 4.639 4.120 -0.000 0.000 0.279 361 V C 0.150 176.296 176.094 0.087 0.000 1.029 361 V CA -0.401 61.933 62.300 0.056 0.000 0.870 361 V CB 1.482 33.289 31.823 -0.026 0.000 0.984 361 V HN 0.439 nan 8.190 nan 0.000 0.451 362 L N 4.686 125.994 121.223 0.141 0.000 2.346 362 L HA 0.669 5.009 4.340 -0.000 0.000 0.274 362 L C -0.512 176.423 176.870 0.109 0.000 1.007 362 L CA -0.759 54.181 54.840 0.166 0.000 0.818 362 L CB 2.171 44.417 42.059 0.312 0.000 1.284 362 L HN 0.760 nan 8.230 nan 0.000 0.424 363 D N -0.222 120.252 120.400 0.123 0.000 2.326 363 D HA 0.332 4.971 4.640 -0.000 0.000 0.248 363 D C 0.795 177.208 176.300 0.188 0.000 1.001 363 D CA -0.907 53.153 54.000 0.100 0.000 0.961 363 D CB 1.279 42.114 40.800 0.059 0.000 1.183 363 D HN 0.296 nan 8.370 nan 0.000 0.502 364 R N 0.032 120.629 120.500 0.162 0.000 2.162 364 R HA -0.263 4.077 4.340 -0.000 0.000 0.245 364 R C 0.764 177.184 176.300 0.199 0.000 1.129 364 R CA 2.347 58.585 56.100 0.229 0.000 0.940 364 R CB -0.442 29.933 30.300 0.125 0.000 0.875 364 R HN 0.585 nan 8.270 nan 0.000 0.437 365 D N 0.041 120.508 120.400 0.111 0.000 2.123 365 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 365 D C 1.568 177.896 176.300 0.046 0.000 0.992 365 D CA 1.279 55.315 54.000 0.061 0.000 0.833 365 D CB -0.202 40.624 40.800 0.042 0.000 0.954 365 D HN 0.418 nan 8.370 nan 0.000 0.455 366 E N -0.203 120.048 120.200 0.085 0.000 2.396 366 E HA -0.082 4.268 4.350 -0.000 0.000 0.200 366 E C 1.838 178.429 176.600 -0.016 0.000 1.023 366 E CA 0.676 57.114 56.400 0.062 0.000 0.857 366 E CB -0.182 29.589 29.700 0.117 0.000 0.775 366 E HN 0.296 nan 8.360 nan 0.000 0.525 367 G N 0.792 109.540 108.800 -0.085 0.000 2.920 367 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.208 367 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.208 367 G C 1.202 175.927 174.900 -0.293 0.000 1.159 367 G CA -0.057 44.758 45.100 -0.475 0.000 0.784 367 G HN 0.121 nan 8.290 nan 0.000 0.535 368 K N -0.246 120.073 120.400 -0.135 0.000 2.243 368 K HA 0.026 4.346 4.320 -0.000 0.000 0.201 368 K C 2.372 178.927 176.600 -0.076 0.000 1.051 368 K CA 0.457 56.691 56.287 -0.088 0.000 0.970 368 K CB -0.219 32.255 32.500 -0.044 0.000 0.755 368 K HN 0.282 nan 8.250 nan 0.000 0.465 369 C N 1.312 120.569 119.300 -0.072 0.000 2.382 369 C HA -0.119 4.341 4.460 -0.000 0.000 0.281 369 C C 1.512 176.471 174.990 -0.052 0.000 1.191 369 C CA 0.215 59.202 59.018 -0.051 0.000 1.772 369 C CB -0.571 27.143 27.740 -0.044 0.000 2.013 369 C HN 0.126 nan 8.230 nan 0.000 0.437 370 V N 1.861 121.731 119.914 -0.073 0.000 2.555 370 V HA 0.151 4.271 4.120 -0.000 0.000 0.286 370 V C 0.223 176.298 176.094 -0.031 0.000 1.044 370 V CA 0.073 62.350 62.300 -0.038 0.000 1.026 370 V CB 0.687 32.495 31.823 -0.026 0.000 0.981 370 V HN 0.455 nan 8.190 nan 0.000 0.480 371 E N 2.588 122.798 120.200 0.016 0.000 2.354 371 E HA 0.415 4.764 4.350 -0.000 0.000 0.269 371 E C 1.222 177.881 176.600 0.099 0.000 1.036 371 E CA 0.832 57.245 56.400 0.021 0.000 0.876 371 E CB 0.771 30.477 29.700 0.009 0.000 1.009 371 E HN 0.951 nan 8.360 nan 0.000 0.416 372 G N 4.485 113.323 108.800 0.062 0.000 2.299 372 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.237 372 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.237 372 G C 0.863 175.775 174.900 0.020 0.000 1.027 372 G CA 0.236 45.415 45.100 0.132 0.000 0.619 372 G HN 0.550 nan 8.290 nan 0.000 0.513 373 I N 0.744 121.237 120.570 -0.129 0.000 2.439 373 I HA 0.040 4.210 4.170 -0.000 0.000 0.251 373 I C 2.658 178.535 176.117 -0.400 0.000 1.139 373 I CA 1.600 62.669 61.300 -0.385 0.000 1.438 373 I CB -0.869 36.816 38.000 -0.525 0.000 1.085 373 I HN 0.346 nan 8.210 nan 0.000 0.427 374 L N 1.119 122.174 121.223 -0.281 0.000 2.083 374 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 374 L C 2.441 179.287 176.870 -0.040 0.000 1.083 374 L CA 1.814 56.542 54.840 -0.187 0.000 0.752 374 L CB -0.651 41.344 42.059 -0.107 0.000 0.899 374 L HN 0.234 nan 8.230 nan 0.000 0.433 375 E N -0.361 119.822 120.200 -0.028 0.000 2.051 375 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 375 E C 2.226 178.849 176.600 0.037 0.000 0.991 375 E CA 1.784 58.190 56.400 0.010 0.000 0.799 375 E CB -0.175 29.530 29.700 0.008 0.000 0.748 375 E HN 0.629 nan 8.360 nan 0.000 0.449 376 I N 0.314 120.908 120.570 0.041 0.000 2.142 376 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 376 I C 2.138 178.393 176.117 0.230 0.000 1.078 376 I CA 0.845 62.201 61.300 0.094 0.000 1.343 376 I CB -0.428 37.621 38.000 0.081 0.000 1.046 376 I HN 0.123 nan 8.210 nan 0.000 0.405 377 F N 1.348 121.293 119.950 -0.009 0.000 2.184 377 F HA -0.280 4.247 4.527 -0.000 0.000 0.301 377 F C 2.278 178.075 175.800 -0.005 0.000 1.076 377 F CA 1.369 59.377 58.000 0.013 0.000 1.295 377 F CB -0.941 38.076 39.000 0.028 0.000 1.026 377 F HN 0.188 nan 8.300 nan 0.000 0.494 378 D N -0.895 119.614 120.400 0.182 0.000 2.234 378 D HA -0.073 4.566 4.640 -0.000 0.000 0.205 378 D C 2.434 178.759 176.300 0.041 0.000 0.962 378 D CA 0.707 54.760 54.000 0.089 0.000 0.855 378 D CB -0.176 40.663 40.800 0.064 0.000 0.951 378 D HN 0.251 nan 8.370 nan 0.000 0.500 379 M N -0.014 119.608 119.600 0.037 0.000 2.099 379 M HA -0.078 4.402 4.480 -0.000 0.000 0.262 379 M C 2.285 178.586 176.300 0.003 0.000 1.067 379 M CA 1.061 56.367 55.300 0.009 0.000 1.124 379 M CB -0.251 32.339 32.600 -0.016 0.000 1.353 379 M HN -0.029 nan 8.290 nan 0.000 0.410 380 L N 0.076 121.303 121.223 0.007 0.000 2.042 380 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 380 L C 2.375 179.217 176.870 -0.046 0.000 1.076 380 L CA 1.211 56.035 54.840 -0.027 0.000 0.749 380 L CB -0.712 41.297 42.059 -0.083 0.000 0.893 380 L HN 0.347 nan 8.230 nan 0.000 0.432 381 L N -0.666 120.530 121.223 -0.044 0.000 2.109 381 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 381 L C 2.854 179.700 176.870 -0.039 0.000 1.086 381 L CA 0.883 55.694 54.840 -0.049 0.000 0.760 381 L CB -0.596 41.446 42.059 -0.028 0.000 0.910 381 L HN 0.212 nan 8.230 nan 0.000 0.437 382 A N -0.307 122.491 122.820 -0.037 0.000 1.873 382 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 382 A C 2.356 179.883 177.584 -0.095 0.000 1.186 382 A CA 2.266 54.266 52.037 -0.062 0.000 0.616 382 A CB -0.893 18.068 19.000 -0.064 0.000 0.823 382 A HN 0.352 nan 8.150 nan 0.000 0.442 383 T N -0.014 114.489 114.554 -0.084 0.000 2.746 383 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 383 T C 1.951 176.634 174.700 -0.028 0.000 1.039 383 T CA 1.896 63.931 62.100 -0.109 0.000 1.142 383 T CB -0.601 68.258 68.868 -0.016 0.000 0.866 383 T HN 0.554 nan 8.240 nan 0.000 0.444 384 T N 1.815 116.400 114.554 0.050 0.000 2.803 384 T HA -0.085 4.264 4.350 -0.000 0.000 0.269 384 T C 2.319 177.049 174.700 0.051 0.000 1.052 384 T CA 1.294 63.454 62.100 0.100 0.000 1.136 384 T CB -0.302 68.567 68.868 0.002 0.000 0.864 384 T HN 0.313 nan 8.240 nan 0.000 0.467 385 S N 0.546 116.233 115.700 -0.020 0.000 2.414 385 S HA 0.039 4.508 4.470 -0.000 0.000 0.227 385 S C 2.093 176.663 174.600 -0.049 0.000 1.022 385 S CA 0.475 58.653 58.200 -0.036 0.000 0.958 385 S CB -0.104 63.066 63.200 -0.051 0.000 0.797 385 S HN 0.214 nan 8.310 nan 0.000 0.493 386 R N 0.940 121.373 120.500 -0.111 0.000 2.115 386 R HA 0.135 4.474 4.340 -0.000 0.000 0.226 386 R C 1.333 177.535 176.300 -0.163 0.000 1.100 386 R CA 1.168 57.160 56.100 -0.179 0.000 0.980 386 R CB -0.772 29.349 30.300 -0.298 0.000 0.875 386 R HN 0.335 nan 8.270 nan 0.000 0.445 387 F N -0.118 119.827 119.950 -0.009 0.000 2.367 387 F HA 0.138 4.665 4.527 -0.000 0.000 0.298 387 F C 2.302 178.108 175.800 0.010 0.000 1.094 387 F CA 0.984 58.997 58.000 0.020 0.000 1.409 387 F CB -0.266 38.763 39.000 0.048 0.000 1.064 387 F HN 0.041 nan 8.300 nan 0.000 0.528 388 R N 0.607 121.191 120.500 0.139 0.000 2.119 388 R HA -0.079 4.261 4.340 -0.000 0.000 0.222 388 R C 1.830 178.147 176.300 0.029 0.000 1.088 388 R CA 1.190 57.320 56.100 0.051 0.000 0.984 388 R CB -0.114 30.178 30.300 -0.013 0.000 0.884 388 R HN 0.265 nan 8.270 nan 0.000 0.447 389 E N 0.414 120.624 120.200 0.016 0.000 2.106 389 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 389 E C 1.745 178.357 176.600 0.019 0.000 0.984 389 E CA 0.966 57.367 56.400 0.001 0.000 0.806 389 E CB 0.058 29.745 29.700 -0.023 0.000 0.750 389 E HN 0.363 nan 8.360 nan 0.000 0.458 390 L N 0.521 121.772 121.223 0.048 0.000 2.554 390 L HA 0.023 4.363 4.340 -0.000 0.000 0.226 390 L C 0.144 177.065 176.870 0.085 0.000 1.137 390 L CA 0.237 55.117 54.840 0.066 0.000 0.863 390 L CB -0.178 41.940 42.059 0.099 0.000 0.985 390 L HN 0.041 nan 8.230 nan 0.000 0.451 391 K N 0.989 121.441 120.400 0.088 0.000 3.393 391 K HA -0.192 4.127 4.320 -0.000 0.000 0.272 391 K C -0.170 176.508 176.600 0.129 0.000 1.004 391 K CA 0.078 56.416 56.287 0.085 0.000 0.764 391 K CB -1.521 31.009 32.500 0.051 0.000 1.373 391 K HN 0.072 nan 8.250 nan 0.000 0.458 392 L N 1.947 123.285 121.223 0.193 0.000 2.601 392 L HA -0.081 4.259 4.340 -0.000 0.000 0.277 392 L C 0.641 177.645 176.870 0.224 0.000 1.219 392 L CA 1.133 56.098 54.840 0.208 0.000 0.915 392 L CB 0.470 42.664 42.059 0.225 0.000 1.160 392 L HN 0.130 nan 8.230 nan 0.000 0.494 393 Q N 3.460 123.344 119.800 0.141 0.000 2.260 393 Q HA 0.069 4.409 4.340 -0.000 0.000 0.242 393 Q C 0.958 177.029 176.000 0.119 0.000 0.932 393 Q CA -0.313 55.582 55.803 0.154 0.000 0.891 393 Q CB 0.819 29.609 28.738 0.086 0.000 1.222 393 Q HN 0.647 nan 8.270 nan 0.000 0.453 394 H N 2.885 122.033 119.070 0.129 0.000 2.352 394 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 394 H C 1.412 176.693 175.328 -0.078 0.000 1.097 394 H CA 2.081 58.146 56.048 0.027 0.000 1.311 394 H CB 0.600 30.487 29.762 0.209 0.000 1.377 394 H HN 0.549 nan 8.280 nan 0.000 0.504 395 K N 0.374 120.862 120.400 0.147 0.000 2.228 395 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 395 K C 1.910 178.511 176.600 0.000 0.000 1.051 395 K CA 1.002 57.331 56.287 0.070 0.000 0.960 395 K CB -0.053 32.497 32.500 0.083 0.000 0.743 395 K HN 0.311 nan 8.250 nan 0.000 0.458 396 E N 0.735 120.930 120.200 -0.009 0.000 2.110 396 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 396 E C 1.896 178.431 176.600 -0.108 0.000 0.988 396 E CA 1.341 57.724 56.400 -0.029 0.000 0.804 396 E CB -0.307 29.395 29.700 0.005 0.000 0.745 396 E HN 0.372 nan 8.360 nan 0.000 0.458 397 Y N 1.560 121.637 120.300 -0.372 0.000 2.145 397 Y HA -0.197 4.352 4.550 -0.000 0.000 0.286 397 Y C 1.879 177.532 175.900 -0.413 0.000 1.145 397 Y CA 1.351 59.090 58.100 -0.603 0.000 1.148 397 Y CB -0.437 37.210 38.460 -1.355 0.000 0.981 397 Y HN -0.071 nan 8.280 nan 0.000 0.507 398 L N -0.867 119.998 121.223 -0.598 0.000 2.043 398 L HA -0.332 4.008 4.340 -0.000 0.000 0.212 398 L C 2.627 179.323 176.870 -0.290 0.000 1.075 398 L CA 1.603 56.149 54.840 -0.490 0.000 0.752 398 L CB -0.970 40.993 42.059 -0.160 0.000 0.891 398 L HN 0.368 nan 8.230 nan 0.000 0.432 399 C N -1.512 117.683 119.300 -0.174 0.000 2.466 399 C HA -0.073 4.387 4.460 -0.000 0.000 0.278 399 C C 2.822 177.759 174.990 -0.089 0.000 1.288 399 C CA 0.128 59.098 59.018 -0.081 0.000 1.722 399 C CB -0.344 27.385 27.740 -0.018 0.000 2.017 399 C HN 0.327 nan 8.230 nan 0.000 0.488 400 V N 1.239 121.072 119.914 -0.134 0.000 2.295 400 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 400 V C 2.546 178.585 176.094 -0.093 0.000 1.049 400 V CA 2.231 64.480 62.300 -0.085 0.000 1.024 400 V CB -0.634 31.140 31.823 -0.082 0.000 0.648 400 V HN 0.570 nan 8.190 nan 0.000 0.447 401 K N 0.080 120.343 120.400 -0.228 0.000 2.032 401 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 401 K C 2.215 178.871 176.600 0.093 0.000 1.048 401 K CA 1.698 57.880 56.287 -0.174 0.000 0.927 401 K CB -0.468 31.747 32.500 -0.475 0.000 0.712 401 K HN 0.417 nan 8.250 nan 0.000 0.441 402 A N 1.063 123.967 122.820 0.140 0.000 1.927 402 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 402 A C 2.144 179.776 177.584 0.080 0.000 1.185 402 A CA 2.210 54.331 52.037 0.141 0.000 0.639 402 A CB -0.584 18.425 19.000 0.016 0.000 0.820 402 A HN 0.419 nan 8.150 nan 0.000 0.451 403 M N -1.085 118.542 119.600 0.044 0.000 2.229 403 M HA -0.017 4.463 4.480 -0.000 0.000 0.264 403 M C 2.036 178.373 176.300 0.062 0.000 1.063 403 M CA 1.119 56.444 55.300 0.042 0.000 1.114 403 M CB -0.385 32.232 32.600 0.029 0.000 1.387 403 M HN 0.406 nan 8.290 nan 0.000 0.420 404 I N 0.148 120.761 120.570 0.071 0.000 2.179 404 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 404 I C 2.418 178.595 176.117 0.100 0.000 1.088 404 I CA 0.914 62.258 61.300 0.075 0.000 1.357 404 I CB -0.308 37.726 38.000 0.057 0.000 1.051 404 I HN 0.271 nan 8.210 nan 0.000 0.409 405 L N 1.069 122.380 121.223 0.148 0.000 1.970 405 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 405 L C 2.246 179.192 176.870 0.128 0.000 1.071 405 L CA 1.975 56.910 54.840 0.159 0.000 0.751 405 L CB -0.643 41.522 42.059 0.176 0.000 0.889 405 L HN 0.124 nan 8.230 nan 0.000 0.432 406 L N -0.289 120.995 121.223 0.102 0.000 2.275 406 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 406 L C 1.746 178.669 176.870 0.089 0.000 1.119 406 L CA 1.305 56.208 54.840 0.104 0.000 0.790 406 L CB -0.643 41.460 42.059 0.074 0.000 0.919 406 L HN 0.456 nan 8.230 nan 0.000 0.443 407 N N -0.781 117.965 118.700 0.076 0.000 2.236 407 N HA -0.075 4.664 4.740 -0.000 0.000 0.196 407 N C 1.835 177.383 175.510 0.063 0.000 1.114 407 N CA 0.628 53.714 53.050 0.060 0.000 0.859 407 N CB 0.266 38.780 38.487 0.046 0.000 0.982 407 N HN 0.175 nan 8.380 nan 0.000 0.493 408 S N -1.859 113.891 115.700 0.083 0.000 2.399 408 S HA -0.013 4.457 4.470 -0.000 0.000 0.231 408 S C 0.872 175.527 174.600 0.092 0.000 1.022 408 S CA 0.370 58.621 58.200 0.085 0.000 0.983 408 S CB -0.252 63.012 63.200 0.105 0.000 0.803 408 S HN 0.135 nan 8.310 nan 0.000 0.480 409 S N -0.916 114.845 115.700 0.103 0.000 2.500 409 S HA 0.628 5.098 4.470 -0.000 0.000 0.301 409 S C 0.388 175.034 174.600 0.077 0.000 1.092 409 S CA -0.808 57.467 58.200 0.124 0.000 1.030 409 S CB 1.384 64.686 63.200 0.171 0.000 1.031 409 S HN 0.387 nan 8.310 nan 0.000 0.483 410 M N 3.003 122.603 119.600 0.001 0.000 2.248 410 M HA 0.069 4.549 4.480 -0.000 0.000 0.265 410 M C 0.968 177.213 176.300 -0.092 0.000 1.079 410 M CA 1.257 56.489 55.300 -0.114 0.000 1.150 410 M CB -0.285 32.146 32.600 -0.281 0.000 1.366 410 M HN 0.876 nan 8.290 nan 0.000 0.433 411 Y N 0.682 121.011 120.300 0.048 0.000 2.114 411 Y HA -0.183 4.367 4.550 -0.000 0.000 0.282 411 Y C -0.493 175.451 175.900 0.072 0.000 1.165 411 Y CA 1.518 59.654 58.100 0.061 0.000 1.148 411 Y CB -2.387 36.115 38.460 0.070 0.000 0.972 411 Y HN 0.259 nan 8.280 nan 0.000 0.504 412 P HA -0.110 nan 4.420 nan 0.000 0.242 412 P C 0.805 178.171 177.300 0.110 0.000 1.198 412 P CA 1.230 64.428 63.100 0.164 0.000 0.756 412 P CB 0.139 31.915 31.700 0.127 0.000 0.911 413 L N -1.099 120.174 121.223 0.084 0.000 2.878 413 L HA 0.177 4.517 4.340 -0.000 0.000 0.253 413 L C 0.745 177.638 176.870 0.038 0.000 1.135 413 L CA 0.049 54.920 54.840 0.051 0.000 0.943 413 L CB 0.809 42.886 42.059 0.031 0.000 1.307 413 L HN -0.179 nan 8.230 nan 0.000 0.545 423 S N 1.633 117.355 115.700 0.036 0.000 2.368 423 S HA -0.084 4.386 4.470 -0.000 0.000 0.225 423 S C 2.370 176.994 174.600 0.039 0.000 1.030 423 S CA 2.251 60.478 58.200 0.044 0.000 0.999 423 S CB -0.558 62.670 63.200 0.046 0.000 0.844 423 S HN 0.793 nan 8.310 nan 0.000 0.459 424 R N 1.130 121.647 120.500 0.028 0.000 2.119 424 R HA -0.095 4.245 4.340 -0.000 0.000 0.246 424 R C 2.193 178.519 176.300 0.043 0.000 1.146 424 R CA 2.226 58.342 56.100 0.026 0.000 0.962 424 R CB -1.405 28.896 30.300 0.002 0.000 0.863 424 R HN 0.690 nan 8.270 nan 0.000 0.442 425 K N -0.403 120.016 120.400 0.031 0.000 2.103 425 K HA 0.028 4.348 4.320 -0.000 0.000 0.204 425 K C 2.224 178.874 176.600 0.082 0.000 1.052 425 K CA 1.159 57.474 56.287 0.046 0.000 0.945 425 K CB -0.201 32.304 32.500 0.010 0.000 0.722 425 K HN 0.262 nan 8.250 nan 0.000 0.443 426 L N 1.113 122.372 121.223 0.060 0.000 2.056 426 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 426 L C 2.208 179.120 176.870 0.070 0.000 1.078 426 L CA 1.599 56.477 54.840 0.063 0.000 0.749 426 L CB -0.585 41.509 42.059 0.057 0.000 0.901 426 L HN 0.096 nan 8.230 nan 0.000 0.433 427 A N -1.202 121.660 122.820 0.071 0.000 1.908 427 A HA -0.331 3.989 4.320 -0.000 0.000 0.218 427 A C 2.289 179.919 177.584 0.077 0.000 1.181 427 A CA 1.987 54.063 52.037 0.064 0.000 0.627 427 A CB -1.118 17.918 19.000 0.061 0.000 0.818 427 A HN 0.722 nan 8.150 nan 0.000 0.445 428 H N -0.531 118.544 119.070 0.008 0.000 2.321 428 H HA -0.000 4.556 4.556 -0.000 0.000 0.300 428 H C 1.817 177.147 175.328 0.004 0.000 1.087 428 H CA 1.866 57.916 56.048 0.003 0.000 1.319 428 H CB -0.254 29.506 29.762 -0.002 0.000 1.379 428 H HN 0.351 nan 8.280 nan 0.000 0.501 429 L N -0.635 120.612 121.223 0.041 0.000 2.046 429 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 429 L C 2.195 179.038 176.870 -0.045 0.000 1.077 429 L CA 0.852 55.684 54.840 -0.014 0.000 0.747 429 L CB -0.254 41.835 42.059 0.051 0.000 0.896 429 L HN 0.335 nan 8.230 nan 0.000 0.432 430 L N -0.039 121.177 121.223 -0.012 0.000 2.093 430 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 430 L C 2.204 179.053 176.870 -0.034 0.000 1.085 430 L CA 1.683 56.519 54.840 -0.007 0.000 0.755 430 L CB -1.022 41.047 42.059 0.017 0.000 0.904 430 L HN 0.290 nan 8.230 nan 0.000 0.435 431 N N -0.094 118.568 118.700 -0.063 0.000 2.244 431 N HA -0.105 4.635 4.740 -0.000 0.000 0.183 431 N C 1.794 177.234 175.510 -0.118 0.000 1.016 431 N CA 1.322 54.323 53.050 -0.082 0.000 0.866 431 N CB -0.200 38.231 38.487 -0.094 0.000 0.980 431 N HN 0.462 nan 8.380 nan 0.000 0.430 432 A N 0.756 123.468 122.820 -0.181 0.000 1.873 432 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 432 A C 2.507 180.039 177.584 -0.088 0.000 1.186 432 A CA 1.237 53.170 52.037 -0.173 0.000 0.616 432 A CB -0.701 18.174 19.000 -0.208 0.000 0.823 432 A HN 0.097 nan 8.150 nan 0.000 0.442 433 V N -0.276 119.601 119.914 -0.061 0.000 2.379 433 V HA -0.196 3.923 4.120 -0.000 0.000 0.245 433 V C 2.712 178.804 176.094 -0.003 0.000 1.044 433 V CA 2.328 64.611 62.300 -0.029 0.000 1.036 433 V CB -1.287 30.522 31.823 -0.023 0.000 0.664 433 V HN 0.599 nan 8.190 nan 0.000 0.453 434 T N -0.189 114.362 114.554 -0.005 0.000 2.635 434 T HA -0.262 4.087 4.350 -0.000 0.000 0.267 434 T C 1.720 176.438 174.700 0.029 0.000 1.040 434 T CA 1.950 64.058 62.100 0.012 0.000 1.156 434 T CB -0.456 68.415 68.868 0.005 0.000 0.863 434 T HN 0.456 nan 8.240 nan 0.000 0.430 435 D N 0.976 121.383 120.400 0.012 0.000 2.149 435 D HA -0.074 4.566 4.640 -0.000 0.000 0.198 435 D C 2.350 178.708 176.300 0.098 0.000 0.990 435 D CA 1.309 55.331 54.000 0.037 0.000 0.839 435 D CB -0.358 40.436 40.800 -0.009 0.000 0.948 435 D HN 0.423 nan 8.370 nan 0.000 0.460 436 A N 0.746 123.608 122.820 0.070 0.000 1.902 436 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 436 A C 2.188 179.913 177.584 0.235 0.000 1.181 436 A CA 1.017 53.141 52.037 0.144 0.000 0.623 436 A CB -0.676 18.359 19.000 0.057 0.000 0.818 436 A HN 0.253 nan 8.150 nan 0.000 0.443 437 L N -0.009 121.290 121.223 0.127 0.000 2.017 437 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 437 L C 2.381 179.309 176.870 0.096 0.000 1.073 437 L CA 1.983 56.880 54.840 0.096 0.000 0.745 437 L CB -0.611 41.480 42.059 0.054 0.000 0.894 437 L HN 0.146 nan 8.230 nan 0.000 0.432 438 V N -1.005 118.969 119.914 0.100 0.000 2.332 438 V HA -0.321 3.798 4.120 -0.000 0.000 0.248 438 V C 2.180 178.341 176.094 0.112 0.000 1.055 438 V CA 2.181 64.532 62.300 0.085 0.000 1.038 438 V CB -1.073 30.799 31.823 0.081 0.000 0.651 438 V HN 0.810 nan 8.190 nan 0.000 0.450 439 W N 0.494 121.791 121.300 -0.006 0.000 2.355 439 W HA -0.191 4.469 4.660 -0.000 0.000 0.309 439 W C 2.287 178.806 176.519 -0.000 0.000 1.206 439 W CA 2.063 59.405 57.345 -0.004 0.000 1.284 439 W CB -0.581 28.873 29.460 -0.009 0.000 1.145 439 W HN 0.034 nan 8.180 nan 0.000 0.502 440 V N 1.570 121.427 119.914 -0.095 0.000 2.282 440 V HA -0.358 3.762 4.120 -0.000 0.000 0.249 440 V C 2.299 178.229 176.094 -0.274 0.000 1.057 440 V CA 2.370 64.478 62.300 -0.321 0.000 1.032 440 V CB -0.921 30.882 31.823 -0.032 0.000 0.645 440 V HN 0.249 nan 8.190 nan 0.000 0.447 441 I N 0.041 120.535 120.570 -0.127 0.000 2.361 441 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 441 I C 2.594 178.635 176.117 -0.127 0.000 1.133 441 I CA 1.257 62.502 61.300 -0.093 0.000 1.413 441 I CB -0.563 37.419 38.000 -0.030 0.000 1.073 441 I HN 0.300 nan 8.210 nan 0.000 0.424 442 A N 2.044 124.769 122.820 -0.158 0.000 1.858 442 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 442 A C 2.211 179.678 177.584 -0.195 0.000 1.190 442 A CA 1.917 53.869 52.037 -0.140 0.000 0.617 442 A CB -0.620 18.319 19.000 -0.102 0.000 0.827 442 A HN 0.539 nan 8.150 nan 0.000 0.443 443 K N 0.152 120.339 120.400 -0.354 0.000 2.574 443 K HA 0.019 4.339 4.320 -0.000 0.000 0.193 443 K C 1.542 178.016 176.600 -0.211 0.000 1.035 443 K CA 1.170 57.270 56.287 -0.312 0.000 0.982 443 K CB -0.296 31.909 32.500 -0.492 0.000 0.795 443 K HN 0.258 nan 8.250 nan 0.000 0.491 444 S N 0.439 116.033 115.700 -0.177 0.000 2.419 444 S HA -0.049 4.421 4.470 -0.000 0.000 0.233 444 S C 1.591 176.145 174.600 -0.076 0.000 1.016 444 S CA 1.364 59.500 58.200 -0.108 0.000 0.974 444 S CB -0.623 62.528 63.200 -0.082 0.000 0.786 444 S HN 0.786 nan 8.310 nan 0.000 0.492 445 G N 0.698 109.452 108.800 -0.076 0.000 2.199 445 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 445 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 445 G C 0.332 175.211 174.900 -0.035 0.000 0.982 445 G CA 0.268 45.338 45.100 -0.051 0.000 0.632 445 G HN 0.959 nan 8.290 nan 0.000 0.529 446 I N 0.643 121.193 120.570 -0.034 0.000 3.138 446 I HA 0.639 4.809 4.170 -0.000 0.000 0.288 446 I C 1.172 177.278 176.117 -0.018 0.000 1.148 446 I CA -0.207 61.080 61.300 -0.022 0.000 1.315 446 I CB 0.591 38.580 38.000 -0.019 0.000 1.426 446 I HN 0.419 nan 8.210 nan 0.000 0.615 447 S N 2.552 118.245 115.700 -0.012 0.000 2.617 447 S HA 0.113 4.583 4.470 -0.000 0.000 0.255 447 S C 0.922 175.518 174.600 -0.007 0.000 1.318 447 S CA -0.049 58.147 58.200 -0.008 0.000 0.978 447 S CB 0.964 64.161 63.200 -0.005 0.000 0.961 447 S HN 0.740 nan 8.310 nan 0.000 0.582 448 S N -0.026 115.672 115.700 -0.003 0.000 2.446 448 S HA -0.022 4.448 4.470 -0.000 0.000 0.225 448 S C 1.907 176.508 174.600 0.001 0.000 1.016 448 S CA 0.394 58.594 58.200 -0.001 0.000 0.943 448 S CB -0.393 62.808 63.200 0.002 0.000 0.786 448 S HN 0.716 nan 8.310 nan 0.000 0.508 449 Q N 1.315 121.115 119.800 0.001 0.000 2.119 449 Q HA -0.077 4.263 4.340 -0.000 0.000 0.201 449 Q C 1.813 177.814 176.000 0.002 0.000 0.972 449 Q CA 1.257 57.061 55.803 0.002 0.000 0.847 449 Q CB -0.099 28.639 28.738 0.001 0.000 0.903 449 Q HN 0.608 nan 8.270 nan 0.000 0.433 450 Q N -0.388 119.411 119.800 -0.000 0.000 2.187 450 Q HA -0.119 4.220 4.340 -0.000 0.000 0.199 450 Q C 2.134 178.134 176.000 0.000 0.000 0.957 450 Q CA 0.878 56.680 55.803 -0.000 0.000 0.857 450 Q CB 0.114 28.850 28.738 -0.003 0.000 0.929 450 Q HN 0.437 nan 8.270 nan 0.000 0.453 451 Q N -0.084 119.715 119.800 -0.002 0.000 2.050 451 Q HA -0.148 4.191 4.340 -0.000 0.000 0.202 451 Q C 2.251 178.255 176.000 0.006 0.000 0.980 451 Q CA 1.634 57.436 55.803 -0.002 0.000 0.840 451 Q CB 0.017 28.752 28.738 -0.005 0.000 0.898 451 Q HN 0.241 nan 8.270 nan 0.000 0.424 452 S N 0.651 116.355 115.700 0.007 0.000 2.356 452 S HA -0.187 4.283 4.470 -0.000 0.000 0.223 452 S C 1.849 176.456 174.600 0.011 0.000 1.032 452 S CA 1.287 59.493 58.200 0.010 0.000 1.005 452 S CB -0.214 62.991 63.200 0.009 0.000 0.867 452 S HN 0.230 nan 8.310 nan 0.000 0.449 453 M N 1.459 121.064 119.600 0.009 0.000 2.108 453 M HA -0.045 4.435 4.480 -0.000 0.000 0.261 453 M C 2.070 178.379 176.300 0.015 0.000 1.066 453 M CA 1.432 56.738 55.300 0.010 0.000 1.107 453 M CB -0.300 32.304 32.600 0.006 0.000 1.356 453 M HN 0.143 nan 8.290 nan 0.000 0.406 454 R N -0.592 119.918 120.500 0.016 0.000 2.115 454 R HA -0.134 4.205 4.340 -0.000 0.000 0.230 454 R C 2.002 178.322 176.300 0.034 0.000 1.111 454 R CA 1.197 57.311 56.100 0.024 0.000 0.976 454 R CB -0.384 29.928 30.300 0.021 0.000 0.870 454 R HN 0.386 nan 8.270 nan 0.000 0.445 455 L N 0.676 121.916 121.223 0.028 0.000 1.994 455 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 455 L C 2.227 179.119 176.870 0.036 0.000 1.071 455 L CA 2.256 57.117 54.840 0.034 0.000 0.745 455 L CB -0.846 41.230 42.059 0.027 0.000 0.892 455 L HN 0.198 nan 8.230 nan 0.000 0.431 456 A N -0.698 122.138 122.820 0.026 0.000 1.978 456 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 456 A C 2.120 179.720 177.584 0.027 0.000 1.170 456 A CA 2.185 54.235 52.037 0.023 0.000 0.636 456 A CB -1.014 17.995 19.000 0.015 0.000 0.810 456 A HN 0.734 nan 8.150 nan 0.000 0.448 457 N N -0.816 117.902 118.700 0.029 0.000 2.250 457 N HA -0.032 4.708 4.740 -0.000 0.000 0.181 457 N C 1.375 176.909 175.510 0.040 0.000 1.017 457 N CA 0.650 53.715 53.050 0.025 0.000 0.866 457 N CB -0.084 38.414 38.487 0.018 0.000 0.985 457 N HN 0.239 nan 8.380 nan 0.000 0.429 458 L N 1.167 122.434 121.223 0.074 0.000 2.056 458 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 458 L C 1.956 178.902 176.870 0.126 0.000 1.078 458 L CA 1.362 56.285 54.840 0.138 0.000 0.749 458 L CB -0.877 41.268 42.059 0.143 0.000 0.901 458 L HN 0.256 nan 8.230 nan 0.000 0.433 459 L N -1.991 119.281 121.223 0.081 0.000 2.109 459 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 459 L C 2.488 179.388 176.870 0.050 0.000 1.086 459 L CA 0.848 55.728 54.840 0.067 0.000 0.760 459 L CB -0.395 41.690 42.059 0.043 0.000 0.910 459 L HN 0.277 nan 8.230 nan 0.000 0.437 460 M N -0.409 119.213 119.600 0.037 0.000 2.213 460 M HA -0.216 4.263 4.480 -0.000 0.000 0.263 460 M C 2.294 178.624 176.300 0.051 0.000 1.062 460 M CA 1.589 56.901 55.300 0.020 0.000 1.105 460 M CB -0.294 32.322 32.600 0.027 0.000 1.385 460 M HN 0.271 nan 8.290 nan 0.000 0.417 461 L N 0.231 121.499 121.223 0.075 0.000 2.127 461 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 461 L C 2.315 179.266 176.870 0.135 0.000 1.089 461 L CA 1.127 56.020 54.840 0.089 0.000 0.757 461 L CB -0.633 41.333 42.059 -0.156 0.000 0.899 461 L HN 0.395 nan 8.230 nan 0.000 0.434 462 L N -1.099 120.197 121.223 0.122 0.000 2.127 462 L HA -0.243 4.096 4.340 -0.000 0.000 0.211 462 L C 2.653 179.553 176.870 0.050 0.000 1.089 462 L CA 1.084 55.991 54.840 0.112 0.000 0.757 462 L CB -0.609 41.499 42.059 0.083 0.000 0.899 462 L HN 0.231 nan 8.230 nan 0.000 0.434 463 S N -1.179 114.500 115.700 -0.036 0.000 2.383 463 S HA -0.214 4.256 4.470 -0.000 0.000 0.229 463 S C 1.748 176.266 174.600 -0.136 0.000 1.030 463 S CA 1.335 59.451 58.200 -0.140 0.000 1.002 463 S CB -0.325 62.705 63.200 -0.284 0.000 0.829 463 S HN 0.558 nan 8.310 nan 0.000 0.467 464 H N -0.179 118.921 119.070 0.050 0.000 2.403 464 H HA 0.095 4.651 4.556 -0.000 0.000 0.298 464 H C 2.079 177.472 175.328 0.108 0.000 1.059 464 H CA 1.157 57.259 56.048 0.089 0.000 1.363 464 H CB -0.048 29.726 29.762 0.020 0.000 1.410 464 H HN 0.143 nan 8.280 nan 0.000 0.528 465 V N 0.812 120.846 119.914 0.200 0.000 2.295 465 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 465 V C 2.467 178.622 176.094 0.101 0.000 1.049 465 V CA 1.907 64.298 62.300 0.153 0.000 1.024 465 V CB -0.397 31.527 31.823 0.168 0.000 0.648 465 V HN 0.248 nan 8.190 nan 0.000 0.447 466 R N 0.167 120.720 120.500 0.087 0.000 2.094 466 R HA -0.244 4.096 4.340 -0.000 0.000 0.239 466 R C 2.353 178.715 176.300 0.103 0.000 1.137 466 R CA 2.262 58.400 56.100 0.063 0.000 0.943 466 R CB -1.093 29.231 30.300 0.040 0.000 0.850 466 R HN 0.668 nan 8.270 nan 0.000 0.433 467 H N -0.309 118.763 119.070 0.004 0.000 2.319 467 H HA -0.002 4.553 4.556 -0.000 0.000 0.299 467 H C 1.592 176.936 175.328 0.028 0.000 1.092 467 H CA 2.290 58.346 56.048 0.013 0.000 1.302 467 H CB -0.599 29.177 29.762 0.023 0.000 1.373 467 H HN 0.329 nan 8.280 nan 0.000 0.497 468 A N -0.915 121.904 122.820 -0.003 0.000 1.969 468 A HA -0.112 4.207 4.320 -0.000 0.000 0.218 468 A C 2.724 180.280 177.584 -0.045 0.000 1.169 468 A CA 1.574 53.566 52.037 -0.075 0.000 0.635 468 A CB -0.952 18.042 19.000 -0.009 0.000 0.810 468 A HN 0.487 nan 8.150 nan 0.000 0.445 469 S N 0.342 116.028 115.700 -0.023 0.000 2.370 469 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 469 S C 1.930 176.489 174.600 -0.068 0.000 1.033 469 S CA 1.702 59.861 58.200 -0.069 0.000 1.011 469 S CB -0.511 62.645 63.200 -0.074 0.000 0.852 469 S HN 0.677 nan 8.310 nan 0.000 0.457 470 N N 1.061 119.750 118.700 -0.019 0.000 2.244 470 N HA -0.001 4.739 4.740 -0.000 0.000 0.183 470 N C 1.607 177.117 175.510 -0.001 0.000 1.016 470 N CA 0.799 53.850 53.050 0.002 0.000 0.866 470 N CB -0.242 38.284 38.487 0.065 0.000 0.980 470 N HN 0.305 nan 8.380 nan 0.000 0.430 471 K N 0.514 120.895 120.400 -0.032 0.000 2.155 471 K HA 0.079 4.399 4.320 -0.000 0.000 0.203 471 K C 1.969 178.586 176.600 0.028 0.000 1.052 471 K CA 0.636 56.912 56.287 -0.019 0.000 0.948 471 K CB -0.709 31.738 32.500 -0.088 0.000 0.728 471 K HN 0.228 nan 8.250 nan 0.000 0.448 472 G N 0.846 109.648 108.800 0.004 0.000 2.403 472 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 472 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 472 G C 1.532 176.469 174.900 0.062 0.000 1.154 472 G CA 0.324 45.441 45.100 0.028 0.000 0.784 472 G HN 0.091 nan 8.290 nan 0.000 0.538 473 M N 0.457 120.062 119.600 0.009 0.000 2.099 473 M HA 0.021 4.501 4.480 -0.000 0.000 0.262 473 M C 2.275 178.612 176.300 0.062 0.000 1.067 473 M CA 1.151 56.464 55.300 0.023 0.000 1.124 473 M CB -1.061 31.520 32.600 -0.032 0.000 1.353 473 M HN 0.423 nan 8.290 nan 0.000 0.410 474 E N -0.518 119.714 120.200 0.053 0.000 2.058 474 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 474 E C 2.171 178.814 176.600 0.071 0.000 0.997 474 E CA 1.311 57.740 56.400 0.050 0.000 0.801 474 E CB -0.230 29.496 29.700 0.045 0.000 0.746 474 E HN 0.465 nan 8.360 nan 0.000 0.450 475 H N 0.512 119.590 119.070 0.013 0.000 2.421 475 H HA -0.140 4.416 4.556 -0.000 0.000 0.298 475 H C 2.206 177.553 175.328 0.031 0.000 1.087 475 H CA 1.474 57.533 56.048 0.017 0.000 1.330 475 H CB 0.004 29.775 29.762 0.016 0.000 1.388 475 H HN 0.279 nan 8.280 nan 0.000 0.526 476 L N 0.688 122.055 121.223 0.240 0.000 2.109 476 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 476 L C 2.311 179.244 176.870 0.105 0.000 1.086 476 L CA 1.206 56.173 54.840 0.211 0.000 0.760 476 L CB -0.621 41.575 42.059 0.229 0.000 0.910 476 L HN 0.221 nan 8.230 nan 0.000 0.437 477 L N -0.412 120.851 121.223 0.067 0.000 2.291 477 L HA -0.078 4.262 4.340 -0.000 0.000 0.214 477 L C 1.868 178.732 176.870 -0.010 0.000 1.120 477 L CA 0.417 55.273 54.840 0.027 0.000 0.799 477 L CB -0.688 41.374 42.059 0.007 0.000 0.925 477 L HN 0.340 nan 8.230 nan 0.000 0.446 478 N N -0.680 117.991 118.700 -0.049 0.000 2.459 478 N HA -0.009 4.731 4.740 -0.000 0.000 0.181 478 N C 0.755 176.209 175.510 -0.093 0.000 1.046 478 N CA 0.673 53.671 53.050 -0.087 0.000 0.904 478 N CB 0.066 38.466 38.487 -0.145 0.000 0.964 478 N HN 0.147 nan 8.380 nan 0.000 0.444 479 M N 1.197 120.748 119.600 -0.081 0.000 2.241 479 M HA 0.304 4.784 4.480 -0.000 0.000 0.335 479 M C 0.709 177.000 176.300 -0.014 0.000 1.122 479 M CA -0.030 55.237 55.300 -0.056 0.000 1.164 479 M CB 0.674 33.267 32.600 -0.012 0.000 1.459 479 M HN 0.018 nan 8.290 nan 0.000 0.461 488 Y N 2.405 122.606 120.300 -0.165 0.000 2.181 488 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 488 Y C 2.144 177.962 175.900 -0.137 0.000 1.146 488 Y CA 2.501 60.495 58.100 -0.177 0.000 1.164 488 Y CB -0.083 38.395 38.460 0.029 0.000 0.982 488 Y HN 0.386 nan 8.280 nan 0.000 0.515 489 D N 0.189 120.486 120.400 -0.172 0.000 2.117 489 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 489 D C 2.313 178.475 176.300 -0.230 0.000 0.982 489 D CA 1.481 55.361 54.000 -0.199 0.000 0.828 489 D CB -0.386 40.396 40.800 -0.030 0.000 0.967 489 D HN 0.408 nan 8.370 nan 0.000 0.464 490 L N 0.501 121.612 121.223 -0.187 0.000 2.131 490 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 490 L C 2.462 179.193 176.870 -0.232 0.000 1.092 490 L CA 0.401 55.138 54.840 -0.171 0.000 0.759 490 L CB -0.296 41.682 42.059 -0.134 0.000 0.903 490 L HN 0.068 nan 8.230 nan 0.000 0.435 491 L N -0.208 120.801 121.223 -0.357 0.000 2.056 491 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 491 L C 2.279 178.949 176.870 -0.334 0.000 1.078 491 L CA 1.689 56.287 54.840 -0.403 0.000 0.749 491 L CB -0.376 41.292 42.059 -0.652 0.000 0.901 491 L HN 0.105 nan 8.230 nan 0.000 0.433 492 L N -0.757 120.214 121.223 -0.421 0.000 2.131 492 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 492 L C 2.511 179.284 176.870 -0.163 0.000 1.092 492 L CA 1.350 56.010 54.840 -0.300 0.000 0.759 492 L CB -0.648 41.200 42.059 -0.351 0.000 0.903 492 L HN 0.400 nan 8.230 nan 0.000 0.435 493 E N 0.059 120.167 120.200 -0.152 0.000 2.051 493 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 493 E C 2.304 178.863 176.600 -0.068 0.000 0.991 493 E CA 1.319 57.664 56.400 -0.091 0.000 0.799 493 E CB -0.146 29.504 29.700 -0.085 0.000 0.748 493 E HN 0.469 nan 8.360 nan 0.000 0.449 494 M N 0.510 120.058 119.600 -0.086 0.000 2.149 494 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 494 M C 2.253 178.558 176.300 0.008 0.000 1.064 494 M CA 1.280 56.550 55.300 -0.050 0.000 1.102 494 M CB -0.213 32.337 32.600 -0.082 0.000 1.369 494 M HN 0.136 nan 8.290 nan 0.000 0.408 495 L N -0.539 120.677 121.223 -0.012 0.000 2.156 495 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 495 L C 2.176 179.069 176.870 0.038 0.000 1.095 495 L CA 0.659 55.530 54.840 0.051 0.000 0.770 495 L CB -0.750 41.306 42.059 -0.004 0.000 0.914 495 L HN 0.375 nan 8.230 nan 0.000 0.439 496 N N 0.397 119.096 118.700 -0.002 0.000 2.216 496 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 496 N C 1.875 177.392 175.510 0.011 0.000 1.017 496 N CA 1.418 54.465 53.050 -0.005 0.000 0.861 496 N CB 0.058 38.534 38.487 -0.017 0.000 0.986 496 N HN 0.272 nan 8.380 nan 0.000 0.428 497 A N 0.444 123.279 122.820 0.026 0.000 1.930 497 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 497 A C 2.014 179.654 177.584 0.093 0.000 1.175 497 A CA 1.389 53.450 52.037 0.039 0.000 0.627 497 A CB -0.845 18.169 19.000 0.023 0.000 0.815 497 A HN 0.355 nan 8.150 nan 0.000 0.443 498 H N 0.072 119.141 119.070 -0.002 0.000 2.422 498 H HA -0.071 4.485 4.556 -0.000 0.000 0.298 498 H C 1.658 176.996 175.328 0.017 0.000 1.098 498 H CA 1.933 57.991 56.048 0.016 0.000 1.315 498 H CB -0.377 29.403 29.762 0.031 0.000 1.382 498 H HN 0.143 nan 8.280 nan 0.000 0.523 499 V N 0.247 120.117 119.914 -0.073 0.000 2.871 499 V HA -0.002 4.118 4.120 -0.000 0.000 0.256 499 V C 1.371 177.431 176.094 -0.056 0.000 1.082 499 V CA 0.661 62.882 62.300 -0.131 0.000 1.105 499 V CB -0.223 31.552 31.823 -0.080 0.000 0.713 499 V HN 0.144 nan 8.190 nan 0.000 0.473 500 L N 0.000 121.215 121.223 -0.013 0.000 2.949 500 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 500 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 500 L CB 0.000 42.060 42.059 0.001 0.000 0.961 500 L HN 0.000 nan 8.230 nan 0.000 0.502