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 3ols_1_A DATA FIRST_RESID 264 DATA SEQUENCE SPEQLVLTLL EAEPPHVLIS RPSAPFTEAS MMMSLTKLAD KELVHMISWA DATA SEQUENCE KKIPGFVELS LFDQVRLLES CWMEVLMMGL MWRSIDHPGK LIFAPDLVLD DATA SEQUENCE RDEGKCVEGI LEIFDMLLAT TSRFRELKLQ HKEYLCVKAM ILLNSSMYPL DATA SEQUENCE VTXXXXXDSS RKLAHLLNAV TDALVWVIAK SGISSQQQSM RLANLLMLLS DATA SEQUENCE HVRHASNKGM EHLLNMKCKN VVPVYDLLLE MLNA 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 264 S HA 0.000 nan 4.470 nan 0.000 0.327 264 S C 0.000 174.409 174.600 -0.319 0.000 1.055 264 S CA 0.000 58.078 58.200 -0.204 0.000 1.107 264 S CB 0.000 63.101 63.200 -0.165 0.000 0.593 265 P HA -0.096 nan 4.420 nan 0.000 0.214 265 P C 1.387 178.205 177.300 -0.802 0.000 1.163 265 P CA 1.367 64.058 63.100 -0.680 0.000 0.889 265 P CB 0.105 31.130 31.700 -1.126 0.000 0.790 266 E N -0.437 119.142 120.200 -1.034 0.000 2.058 266 E HA -0.274 4.082 4.350 0.011 0.000 0.194 266 E C 1.925 178.389 176.600 -0.226 0.000 0.997 266 E CA 1.352 57.392 56.400 -0.600 0.000 0.801 266 E CB -0.172 29.329 29.700 -0.331 0.000 0.746 266 E HN 0.220 nan 8.360 nan 0.000 0.450 267 Q N 0.138 119.811 119.800 -0.212 0.000 2.172 267 Q HA -0.112 4.235 4.340 0.011 0.000 0.200 267 Q C 2.000 177.936 176.000 -0.107 0.000 0.964 267 Q CA 0.765 56.496 55.803 -0.120 0.000 0.855 267 Q CB -0.222 28.451 28.738 -0.108 0.000 0.918 267 Q HN 0.236 nan 8.270 nan 0.000 0.444 268 L N 0.022 121.156 121.223 -0.149 0.000 2.027 268 L HA -0.099 4.248 4.340 0.011 0.000 0.206 268 L C 1.953 178.774 176.870 -0.081 0.000 1.074 268 L CA 1.507 56.276 54.840 -0.118 0.000 0.745 268 L CB -0.739 41.235 42.059 -0.141 0.000 0.898 268 L HN 0.084 nan 8.230 nan 0.000 0.433 269 V N -0.298 119.575 119.914 -0.068 0.000 2.392 269 V HA -0.264 3.862 4.120 0.011 0.000 0.249 269 V C 2.541 178.643 176.094 0.014 0.000 1.059 269 V CA 1.696 63.997 62.300 0.001 0.000 1.051 269 V CB -0.687 31.202 31.823 0.111 0.000 0.658 269 V HN 0.513 nan 8.190 nan 0.000 0.455 270 L N -0.148 121.081 121.223 0.011 0.000 2.093 270 L HA -0.106 4.241 4.340 0.011 0.000 0.208 270 L C 2.421 179.297 176.870 0.010 0.000 1.085 270 L CA 2.333 57.187 54.840 0.024 0.000 0.755 270 L CB -0.978 41.094 42.059 0.021 0.000 0.904 270 L HN 0.324 nan 8.230 nan 0.000 0.435 271 T N 0.012 114.557 114.554 -0.016 0.000 2.746 271 T HA -0.161 4.196 4.350 0.011 0.000 0.267 271 T C 1.964 176.655 174.700 -0.014 0.000 1.039 271 T CA 1.846 63.933 62.100 -0.022 0.000 1.142 271 T CB -0.323 68.517 68.868 -0.047 0.000 0.866 271 T HN 0.301 nan 8.240 nan 0.000 0.444 272 L N 0.377 121.586 121.223 -0.023 0.000 2.046 272 L HA -0.070 4.276 4.340 0.011 0.000 0.208 272 L C 2.496 179.387 176.870 0.036 0.000 1.077 272 L CA 0.899 55.737 54.840 -0.002 0.000 0.747 272 L CB -0.673 41.361 42.059 -0.042 0.000 0.896 272 L HN 0.224 nan 8.230 nan 0.000 0.432 273 L N 0.162 121.402 121.223 0.028 0.000 2.012 273 L HA -0.240 4.107 4.340 0.011 0.000 0.210 273 L C 2.323 179.247 176.870 0.092 0.000 1.073 273 L CA 1.881 56.767 54.840 0.076 0.000 0.748 273 L CB -0.396 41.722 42.059 0.099 0.000 0.891 273 L HN 0.213 nan 8.230 nan 0.000 0.431 274 E N -0.868 119.372 120.200 0.067 0.000 2.427 274 E HA -0.025 4.332 4.350 0.011 0.000 0.196 274 E C 1.975 178.622 176.600 0.077 0.000 1.028 274 E CA 0.591 57.029 56.400 0.063 0.000 0.864 274 E CB -0.110 29.615 29.700 0.042 0.000 0.813 274 E HN 0.655 nan 8.360 nan 0.000 0.514 275 A N 1.126 124.006 122.820 0.101 0.000 2.123 275 A HA -0.043 4.284 4.320 0.011 0.000 0.214 275 A C 0.838 178.596 177.584 0.290 0.000 1.152 275 A CA 0.107 52.245 52.037 0.169 0.000 0.728 275 A CB 0.139 19.210 19.000 0.117 0.000 0.814 275 A HN -0.003 nan 8.150 nan 0.000 0.464 276 E N 1.779 122.085 120.200 0.178 0.000 2.652 276 E HA 0.037 4.394 4.350 0.011 0.000 0.255 276 E C -2.107 174.505 176.600 0.021 0.000 0.952 276 E CA -0.977 55.461 56.400 0.063 0.000 0.947 276 E CB 0.229 29.960 29.700 0.051 0.000 0.912 276 E HN 0.394 nan 8.360 nan 0.000 0.489 277 P HA 0.211 nan 4.420 nan 0.000 0.274 277 P C -2.365 174.845 177.300 -0.151 0.000 1.237 277 P CA -1.163 61.908 63.100 -0.049 0.000 0.793 277 P CB -0.179 31.479 31.700 -0.070 0.000 0.977 278 P HA 0.140 nan 4.420 nan 0.000 0.272 278 P C -0.484 176.672 177.300 -0.241 0.000 1.240 278 P CA -0.058 62.911 63.100 -0.218 0.000 0.791 278 P CB 0.147 31.722 31.700 -0.207 0.000 0.978 279 H N -0.858 118.171 119.070 -0.067 0.000 2.975 279 H HA 0.174 4.737 4.556 0.011 0.000 0.303 279 H C 0.035 175.326 175.328 -0.062 0.000 1.023 279 H CA -0.239 55.783 56.048 -0.044 0.000 1.473 279 H CB -0.075 29.673 29.762 -0.023 0.000 1.498 279 H HN 0.020 nan 8.280 nan 0.000 0.549 280 V N 5.599 125.546 119.914 0.056 0.000 2.488 280 V HA 0.002 4.129 4.120 0.011 0.000 0.277 280 V C -0.025 176.112 176.094 0.071 0.000 1.046 280 V CA -0.518 61.806 62.300 0.040 0.000 0.986 280 V CB 0.511 32.368 31.823 0.056 0.000 0.989 280 V HN 0.446 nan 8.190 nan 0.000 0.475 281 L N 6.511 127.767 121.223 0.054 0.000 2.326 281 L HA 0.590 4.937 4.340 0.011 0.000 0.278 281 L C -0.197 176.706 176.870 0.055 0.000 1.092 281 L CA 0.389 55.258 54.840 0.048 0.000 0.810 281 L CB 0.936 43.014 42.059 0.031 0.000 1.153 281 L HN 0.572 nan 8.230 nan 0.000 0.439 282 I N 1.219 121.824 120.570 0.059 0.000 2.918 282 I HA 0.574 4.751 4.170 0.011 0.000 0.301 282 I C -0.814 175.336 176.117 0.055 0.000 1.312 282 I CA -0.181 61.156 61.300 0.061 0.000 1.007 282 I CB 2.322 40.369 38.000 0.079 0.000 1.281 282 I HN 0.702 nan 8.210 nan 0.000 0.440 283 S N 4.955 120.682 115.700 0.046 0.000 2.600 283 S HA 0.648 5.125 4.470 0.011 0.000 0.300 283 S C -0.481 174.141 174.600 0.037 0.000 1.087 283 S CA -0.955 57.265 58.200 0.034 0.000 0.965 283 S CB 1.789 64.995 63.200 0.009 0.000 1.089 283 S HN 0.684 nan 8.310 nan 0.000 0.496 284 R N 1.275 121.787 120.500 0.020 0.000 2.697 284 R HA 0.238 4.584 4.340 0.011 0.000 0.265 284 R C -2.141 174.067 176.300 -0.152 0.000 1.009 284 R CA -0.809 55.244 56.100 -0.078 0.000 1.099 284 R CB -0.499 29.701 30.300 -0.166 0.000 0.965 284 R HN 0.500 nan 8.270 nan 0.000 0.428 285 P HA -0.019 nan 4.420 nan 0.000 0.273 285 P C 0.251 177.433 177.300 -0.197 0.000 1.250 285 P CA -0.185 62.807 63.100 -0.180 0.000 0.793 285 P CB 0.729 32.319 31.700 -0.182 0.000 1.011 286 S N -0.202 115.425 115.700 -0.122 0.000 2.368 286 S HA 0.011 4.487 4.470 0.011 0.000 0.224 286 S C 0.924 175.452 174.600 -0.119 0.000 1.029 286 S CA 0.835 58.973 58.200 -0.103 0.000 0.988 286 S CB -0.635 62.526 63.200 -0.064 0.000 0.838 286 S HN 0.665 nan 8.310 nan 0.000 0.462 287 A N 1.819 124.567 122.820 -0.119 0.000 2.322 287 A HA 0.591 4.918 4.320 0.011 0.000 0.269 287 A C -2.371 175.116 177.584 -0.161 0.000 1.094 287 A CA -1.379 50.596 52.037 -0.103 0.000 0.807 287 A CB -0.415 18.547 19.000 -0.063 0.000 1.047 287 A HN 0.316 nan 8.150 nan 0.000 0.487 288 P HA 0.043 nan 4.420 nan 0.000 0.264 288 P C -0.455 176.806 177.300 -0.064 0.000 1.179 288 P CA 0.460 63.507 63.100 -0.089 0.000 0.763 288 P CB 0.065 31.758 31.700 -0.012 0.000 0.806 289 F N 0.982 120.935 119.950 0.006 0.000 2.629 289 F HA 0.050 4.584 4.527 0.011 0.000 0.369 289 F C 1.679 177.481 175.800 0.002 0.000 1.125 289 F CA 0.639 58.642 58.000 0.004 0.000 1.330 289 F CB 0.288 39.292 39.000 0.006 0.000 1.071 289 F HN 0.297 nan 8.300 nan 0.000 0.595 290 T N -1.002 113.712 114.554 0.266 0.000 2.910 290 T HA 0.251 4.608 4.350 0.011 0.000 0.287 290 T C 0.729 175.489 174.700 0.099 0.000 1.050 290 T CA -0.815 61.367 62.100 0.136 0.000 1.011 290 T CB 1.693 70.615 68.868 0.091 0.000 1.195 290 T HN 0.699 nan 8.240 nan 0.000 0.540 291 E N 0.393 120.617 120.200 0.041 0.000 2.038 291 E HA -0.176 4.181 4.350 0.011 0.000 0.195 291 E C 2.313 178.926 176.600 0.021 0.000 1.000 291 E CA 1.538 57.942 56.400 0.008 0.000 0.803 291 E CB -0.618 29.082 29.700 0.000 0.000 0.750 291 E HN 0.752 nan 8.360 nan 0.000 0.448 292 A N 0.747 123.589 122.820 0.038 0.000 1.892 292 A HA -0.264 4.063 4.320 0.011 0.000 0.218 292 A C 2.388 180.016 177.584 0.074 0.000 1.188 292 A CA 2.700 54.764 52.037 0.045 0.000 0.631 292 A CB -0.949 18.076 19.000 0.043 0.000 0.822 292 A HN 0.492 nan 8.150 nan 0.000 0.447 293 S N -1.141 114.632 115.700 0.121 0.000 2.395 293 S HA -0.100 4.377 4.470 0.011 0.000 0.225 293 S C 2.098 176.852 174.600 0.257 0.000 1.027 293 S CA 1.403 59.715 58.200 0.185 0.000 0.965 293 S CB -0.533 62.785 63.200 0.197 0.000 0.812 293 S HN 0.517 nan 8.310 nan 0.000 0.482 294 M N 0.516 120.230 119.600 0.191 0.000 2.080 294 M HA -0.062 4.425 4.480 0.011 0.000 0.260 294 M C 1.999 178.240 176.300 -0.098 0.000 1.068 294 M CA 1.643 56.840 55.300 -0.171 0.000 1.109 294 M CB -0.260 32.022 32.600 -0.530 0.000 1.342 294 M HN 0.263 nan 8.290 nan 0.000 0.405 295 M N -0.622 118.959 119.600 -0.032 0.000 2.279 295 M HA -0.172 4.315 4.480 0.011 0.000 0.264 295 M C 2.136 178.454 176.300 0.030 0.000 1.062 295 M CA 1.415 56.714 55.300 -0.001 0.000 1.099 295 M CB -1.157 31.457 32.600 0.024 0.000 1.394 295 M HN 0.449 nan 8.290 nan 0.000 0.426 296 M N -0.016 119.619 119.600 0.058 0.000 2.156 296 M HA -0.041 4.445 4.480 0.011 0.000 0.264 296 M C 2.161 178.511 176.300 0.084 0.000 1.067 296 M CA 1.745 57.094 55.300 0.082 0.000 1.131 296 M CB -0.580 32.080 32.600 0.099 0.000 1.368 296 M HN 0.077 nan 8.290 nan 0.000 0.416 297 S N 0.428 116.181 115.700 0.089 0.000 2.356 297 S HA -0.053 4.423 4.470 0.011 0.000 0.223 297 S C 1.866 176.477 174.600 0.018 0.000 1.032 297 S CA 1.582 59.832 58.200 0.082 0.000 1.005 297 S CB -0.525 62.772 63.200 0.161 0.000 0.867 297 S HN 0.554 nan 8.310 nan 0.000 0.449 298 L N 1.209 122.401 121.223 -0.051 0.000 2.109 298 L HA -0.075 4.272 4.340 0.011 0.000 0.207 298 L C 2.907 179.801 176.870 0.041 0.000 1.086 298 L CA 1.498 56.287 54.840 -0.086 0.000 0.760 298 L CB -1.213 40.739 42.059 -0.177 0.000 0.910 298 L HN 0.465 nan 8.230 nan 0.000 0.437 299 T N -2.418 112.174 114.554 0.062 0.000 2.821 299 T HA -0.191 4.165 4.350 0.011 0.000 0.267 299 T C 1.867 176.628 174.700 0.102 0.000 1.046 299 T CA 1.097 63.256 62.100 0.097 0.000 1.139 299 T CB -0.168 68.751 68.868 0.085 0.000 0.871 299 T HN -0.006 nan 8.240 nan 0.000 0.454 300 K N 1.316 121.776 120.400 0.100 0.000 2.097 300 K HA 0.016 4.343 4.320 0.011 0.000 0.206 300 K C 2.107 178.766 176.600 0.099 0.000 1.049 300 K CA 1.139 57.488 56.287 0.104 0.000 0.933 300 K CB -1.049 31.510 32.500 0.098 0.000 0.717 300 K HN 0.389 nan 8.250 nan 0.000 0.442 301 L N 0.407 121.689 121.223 0.100 0.000 1.994 301 L HA 0.030 4.377 4.340 0.011 0.000 0.208 301 L C 2.166 179.117 176.870 0.135 0.000 1.071 301 L CA 2.295 57.206 54.840 0.118 0.000 0.745 301 L CB -1.234 40.903 42.059 0.130 0.000 0.892 301 L HN 0.213 nan 8.230 nan 0.000 0.431 302 A N -0.613 122.297 122.820 0.149 0.000 1.883 302 A HA -0.322 4.005 4.320 0.011 0.000 0.217 302 A C 2.096 179.745 177.584 0.108 0.000 1.186 302 A CA 2.077 54.219 52.037 0.174 0.000 0.624 302 A CB -1.220 17.923 19.000 0.237 0.000 0.822 302 A HN 0.648 nan 8.150 nan 0.000 0.444 303 D N -0.626 119.819 120.400 0.075 0.000 2.123 303 D HA -0.134 4.513 4.640 0.011 0.000 0.196 303 D C 2.166 178.490 176.300 0.040 0.000 0.992 303 D CA 2.702 56.717 54.000 0.024 0.000 0.833 303 D CB -0.128 40.701 40.800 0.049 0.000 0.954 303 D HN 0.391 nan 8.370 nan 0.000 0.455 304 K N 0.693 121.144 120.400 0.084 0.000 2.057 304 K HA -0.077 4.249 4.320 0.011 0.000 0.206 304 K C 2.171 178.880 176.600 0.182 0.000 1.050 304 K CA 1.582 57.942 56.287 0.121 0.000 0.935 304 K CB -0.991 31.590 32.500 0.135 0.000 0.715 304 K HN 0.412 nan 8.250 nan 0.000 0.439 305 E N 0.208 120.501 120.200 0.155 0.000 2.153 305 E HA -0.040 4.317 4.350 0.011 0.000 0.194 305 E C 2.110 178.791 176.600 0.134 0.000 0.988 305 E CA 0.860 57.356 56.400 0.161 0.000 0.811 305 E CB -0.228 29.550 29.700 0.130 0.000 0.746 305 E HN 0.448 nan 8.360 nan 0.000 0.466 306 L N 0.504 121.772 121.223 0.074 0.000 2.012 306 L HA -0.238 4.109 4.340 0.011 0.000 0.210 306 L C 2.460 179.329 176.870 -0.002 0.000 1.073 306 L CA 0.995 55.839 54.840 0.006 0.000 0.748 306 L CB -0.440 41.540 42.059 -0.132 0.000 0.891 306 L HN 0.081 nan 8.230 nan 0.000 0.431 307 V N -0.670 119.223 119.914 -0.035 0.000 2.252 307 V HA -0.372 3.755 4.120 0.011 0.000 0.249 307 V C 2.413 178.415 176.094 -0.153 0.000 1.056 307 V CA 1.972 64.193 62.300 -0.133 0.000 1.022 307 V CB -0.900 30.780 31.823 -0.238 0.000 0.641 307 V HN 0.499 nan 8.190 nan 0.000 0.445 308 H N -1.291 117.802 119.070 0.039 0.000 2.491 308 H HA -0.043 4.519 4.556 0.011 0.000 0.290 308 H C 2.184 177.571 175.328 0.099 0.000 1.050 308 H CA 1.612 57.694 56.048 0.055 0.000 1.309 308 H CB -0.071 29.713 29.762 0.037 0.000 1.392 308 H HN 0.402 nan 8.280 nan 0.000 0.554 309 M N 0.560 120.271 119.600 0.185 0.000 2.175 309 M HA -0.139 4.347 4.480 0.011 0.000 0.264 309 M C 1.573 178.039 176.300 0.276 0.000 1.063 309 M CA 1.038 56.489 55.300 0.251 0.000 1.119 309 M CB 0.111 32.830 32.600 0.199 0.000 1.377 309 M HN 0.049 nan 8.290 nan 0.000 0.415 310 I N 0.067 120.716 120.570 0.131 0.000 2.127 310 I HA -0.240 3.937 4.170 0.011 0.000 0.241 310 I C 2.429 178.577 176.117 0.051 0.000 1.075 310 I CA 1.387 62.728 61.300 0.069 0.000 1.334 310 I CB -1.940 36.078 38.000 0.031 0.000 1.040 310 I HN 0.258 nan 8.210 nan 0.000 0.405 311 S N -0.073 115.670 115.700 0.072 0.000 2.370 311 S HA -0.239 4.237 4.470 0.011 0.000 0.226 311 S C 1.691 176.344 174.600 0.089 0.000 1.033 311 S CA 1.429 59.671 58.200 0.070 0.000 1.011 311 S CB -0.589 62.667 63.200 0.094 0.000 0.852 311 S HN 0.640 nan 8.310 nan 0.000 0.457 312 W N 2.664 123.939 121.300 -0.041 0.000 2.333 312 W HA -0.215 4.451 4.660 0.009 0.000 0.316 312 W C 2.412 178.836 176.519 -0.158 0.000 1.215 312 W CA 1.506 58.805 57.345 -0.078 0.000 1.278 312 W CB -0.907 28.511 29.460 -0.070 0.000 1.154 312 W HN 0.224 nan 8.180 nan 0.000 0.486 313 A N 0.561 123.066 122.820 -0.525 0.000 1.933 313 A HA -0.217 4.109 4.320 0.011 0.000 0.218 313 A C 1.945 179.029 177.584 -0.834 0.000 1.175 313 A CA 2.037 53.380 52.037 -1.157 0.000 0.628 313 A CB -0.804 17.520 19.000 -1.128 0.000 0.814 313 A HN 0.421 nan 8.150 nan 0.000 0.444 314 K N -0.483 119.718 120.400 -0.332 0.000 2.442 314 K HA -0.049 4.278 4.320 0.011 0.000 0.198 314 K C 1.526 178.072 176.600 -0.090 0.000 1.042 314 K CA 1.118 57.376 56.287 -0.049 0.000 0.958 314 K CB -0.031 32.483 32.500 0.025 0.000 0.766 314 K HN 0.407 nan 8.250 nan 0.000 0.474 315 K N 0.360 120.639 120.400 -0.203 0.000 2.393 315 K HA 0.157 4.484 4.320 0.011 0.000 0.193 315 K C 0.118 176.594 176.600 -0.207 0.000 1.026 315 K CA -0.015 56.179 56.287 -0.155 0.000 1.064 315 K CB 0.411 32.846 32.500 -0.107 0.000 0.833 315 K HN 0.061 nan 8.250 nan 0.000 0.521 316 I N 3.635 124.000 120.570 -0.342 0.000 2.517 316 I HA 0.046 4.223 4.170 0.011 0.000 0.285 316 I C -2.252 173.797 176.117 -0.114 0.000 1.106 316 I CA -2.208 58.918 61.300 -0.290 0.000 1.402 316 I CB 0.331 38.050 38.000 -0.470 0.000 1.399 316 I HN -0.221 nan 8.210 nan 0.000 0.535 317 P HA -0.028 nan 4.420 nan 0.000 0.260 317 P C 0.887 178.184 177.300 -0.005 0.000 1.172 317 P CA 0.874 63.951 63.100 -0.038 0.000 0.760 317 P CB 0.519 32.191 31.700 -0.046 0.000 0.773 318 G N 2.764 111.570 108.800 0.011 0.000 2.336 318 G HA2 -0.395 3.571 3.960 0.011 0.000 0.233 318 G HA3 -0.395 3.571 3.960 0.011 0.000 0.233 318 G C 0.932 175.844 174.900 0.021 0.000 1.053 318 G CA 0.241 45.352 45.100 0.017 0.000 0.625 318 G HN 0.489 nan 8.290 nan 0.000 0.511 319 F N 2.471 122.361 119.950 -0.100 0.000 2.091 319 F HA -0.105 4.428 4.527 0.010 0.000 0.299 319 F C 2.864 178.612 175.800 -0.087 0.000 1.103 319 F CA 3.553 61.487 58.000 -0.109 0.000 1.228 319 F CB -0.358 38.541 39.000 -0.169 0.000 0.984 319 F HN 0.528 nan 8.300 nan 0.000 0.477 320 V N -1.979 117.940 119.914 0.008 0.000 2.759 320 V HA -0.158 3.968 4.120 0.011 0.000 0.256 320 V C 1.807 177.816 176.094 -0.142 0.000 1.080 320 V CA 1.790 64.040 62.300 -0.083 0.000 1.101 320 V CB -0.881 30.938 31.823 -0.006 0.000 0.698 320 V HN 0.254 nan 8.190 nan 0.000 0.477 321 E N 0.931 121.064 120.200 -0.111 0.000 2.427 321 E HA 0.209 4.566 4.350 0.011 0.000 0.196 321 E C 0.914 177.438 176.600 -0.127 0.000 1.028 321 E CA 0.103 56.446 56.400 -0.095 0.000 0.864 321 E CB -0.376 29.289 29.700 -0.058 0.000 0.813 321 E HN 0.635 nan 8.360 nan 0.000 0.514 322 L N 1.284 122.386 121.223 -0.201 0.000 2.472 322 L HA 0.068 4.414 4.340 0.011 0.000 0.260 322 L C 1.066 177.812 176.870 -0.206 0.000 1.209 322 L CA -0.422 54.291 54.840 -0.211 0.000 0.817 322 L CB 0.279 42.150 42.059 -0.314 0.000 1.106 322 L HN -0.050 nan 8.230 nan 0.000 0.479 323 S N 0.643 116.257 115.700 -0.144 0.000 2.584 323 S HA 0.072 4.548 4.470 0.011 0.000 0.270 323 S C 1.188 175.667 174.600 -0.203 0.000 1.346 323 S CA -0.704 57.423 58.200 -0.122 0.000 1.018 323 S CB 0.749 63.945 63.200 -0.006 0.000 0.899 323 S HN 0.522 nan 8.310 nan 0.000 0.542 324 L N 0.961 122.014 121.223 -0.284 0.000 1.997 324 L HA -0.099 4.248 4.340 0.011 0.000 0.216 324 L C 2.271 178.913 176.870 -0.379 0.000 1.074 324 L CA 2.057 56.661 54.840 -0.393 0.000 0.763 324 L CB -1.847 39.863 42.059 -0.581 0.000 0.890 324 L HN 0.861 nan 8.230 nan 0.000 0.434 325 F N 0.049 119.959 119.950 -0.066 0.000 2.250 325 F HA -0.195 4.338 4.527 0.011 0.000 0.301 325 F C 2.361 178.119 175.800 -0.069 0.000 1.077 325 F CA 0.992 58.961 58.000 -0.053 0.000 1.348 325 F CB -0.692 38.282 39.000 -0.043 0.000 1.040 325 F HN 0.211 nan 8.300 nan 0.000 0.509 326 D N -0.280 120.132 120.400 0.020 0.000 2.120 326 D HA -0.097 4.549 4.640 0.011 0.000 0.202 326 D C 2.239 178.474 176.300 -0.108 0.000 0.972 326 D CA 0.871 54.848 54.000 -0.039 0.000 0.837 326 D CB -0.450 40.300 40.800 -0.084 0.000 0.989 326 D HN 0.321 nan 8.370 nan 0.000 0.469 327 Q N 0.425 120.067 119.800 -0.263 0.000 2.045 327 Q HA -0.130 4.217 4.340 0.011 0.000 0.206 327 Q C 2.378 178.420 176.000 0.070 0.000 0.991 327 Q CA 1.106 56.705 55.803 -0.340 0.000 0.851 327 Q CB -0.221 28.231 28.738 -0.477 0.000 0.911 327 Q HN 0.109 nan 8.270 nan 0.000 0.418 328 V N 0.985 120.915 119.914 0.028 0.000 2.252 328 V HA -0.335 3.792 4.120 0.011 0.000 0.249 328 V C 2.407 178.575 176.094 0.124 0.000 1.056 328 V CA 2.357 64.707 62.300 0.084 0.000 1.022 328 V CB -0.583 31.271 31.823 0.051 0.000 0.641 328 V HN 0.355 nan 8.190 nan 0.000 0.445 329 R N -0.511 120.050 120.500 0.101 0.000 2.115 329 R HA -0.099 4.247 4.340 0.011 0.000 0.230 329 R C 2.184 178.550 176.300 0.110 0.000 1.111 329 R CA 1.427 57.581 56.100 0.091 0.000 0.976 329 R CB -0.220 30.105 30.300 0.041 0.000 0.870 329 R HN 0.484 nan 8.270 nan 0.000 0.445 330 L N 0.223 121.530 121.223 0.140 0.000 2.072 330 L HA -0.123 4.224 4.340 0.011 0.000 0.205 330 L C 2.342 179.348 176.870 0.227 0.000 1.079 330 L CA 0.959 55.909 54.840 0.182 0.000 0.752 330 L CB -0.331 41.879 42.059 0.253 0.000 0.906 330 L HN 0.227 nan 8.230 nan 0.000 0.436 331 L N -0.393 120.993 121.223 0.271 0.000 2.056 331 L HA -0.197 4.150 4.340 0.011 0.000 0.207 331 L C 2.484 179.564 176.870 0.349 0.000 1.078 331 L CA 1.294 56.304 54.840 0.284 0.000 0.749 331 L CB -0.442 41.770 42.059 0.254 0.000 0.901 331 L HN 0.275 nan 8.230 nan 0.000 0.433 332 E N -0.926 119.455 120.200 0.301 0.000 2.204 332 E HA -0.205 4.152 4.350 0.011 0.000 0.195 332 E C 2.264 179.064 176.600 0.333 0.000 0.990 332 E CA 1.290 57.922 56.400 0.387 0.000 0.821 332 E CB -0.028 29.822 29.700 0.249 0.000 0.750 332 E HN 0.285 nan 8.360 nan 0.000 0.477 333 S N -0.027 115.799 115.700 0.211 0.000 2.425 333 S HA -0.070 4.407 4.470 0.011 0.000 0.225 333 S C 2.020 176.659 174.600 0.065 0.000 1.024 333 S CA 0.923 59.193 58.200 0.116 0.000 0.951 333 S CB 0.031 63.286 63.200 0.091 0.000 0.796 333 S HN 0.566 nan 8.310 nan 0.000 0.498 334 C N 1.398 120.774 119.300 0.126 0.000 3.183 334 C HA 0.469 4.935 4.460 0.011 0.000 0.285 334 C C 2.419 177.467 174.990 0.097 0.000 1.313 334 C CA -0.394 58.678 59.018 0.091 0.000 1.711 334 C CB -1.734 26.091 27.740 0.142 0.000 2.135 334 C HN 0.842 nan 8.230 nan 0.000 0.651 335 W N 1.443 122.801 121.300 0.097 0.000 2.363 335 W HA -0.116 4.551 4.660 0.011 0.000 0.296 335 W C 2.011 178.575 176.519 0.075 0.000 1.212 335 W CA 1.180 58.578 57.345 0.089 0.000 1.260 335 W CB -1.209 28.304 29.460 0.089 0.000 1.131 335 W HN 0.330 nan 8.180 nan 0.000 0.530 336 M N 2.012 121.298 119.600 -0.523 0.000 2.067 336 M HA -0.148 4.338 4.480 0.011 0.000 0.260 336 M C 2.190 178.414 176.300 -0.126 0.000 1.069 336 M CA 2.265 57.290 55.300 -0.459 0.000 1.117 336 M CB -0.854 31.284 32.600 -0.771 0.000 1.334 336 M HN 0.026 nan 8.290 nan 0.000 0.407 337 E N -0.893 119.241 120.200 -0.109 0.000 2.108 337 E HA -0.249 4.108 4.350 0.011 0.000 0.203 337 E C 1.903 178.520 176.600 0.027 0.000 1.022 337 E CA 2.016 58.411 56.400 -0.009 0.000 0.823 337 E CB -0.573 29.136 29.700 0.014 0.000 0.744 337 E HN 0.419 nan 8.360 nan 0.000 0.456 338 V N 1.444 121.384 119.914 0.043 0.000 2.358 338 V HA -0.240 3.887 4.120 0.011 0.000 0.246 338 V C 2.370 178.464 176.094 0.001 0.000 1.047 338 V CA 1.362 63.663 62.300 0.002 0.000 1.035 338 V CB -0.487 31.341 31.823 0.008 0.000 0.658 338 V HN 0.262 nan 8.190 nan 0.000 0.452 339 L N -1.034 120.238 121.223 0.082 0.000 2.013 339 L HA -0.279 4.068 4.340 0.011 0.000 0.212 339 L C 2.560 179.467 176.870 0.062 0.000 1.073 339 L CA 2.027 56.928 54.840 0.103 0.000 0.753 339 L CB -0.460 41.721 42.059 0.202 0.000 0.890 339 L HN 0.326 nan 8.230 nan 0.000 0.432 340 M N -1.709 117.923 119.600 0.053 0.000 2.200 340 M HA -0.213 4.274 4.480 0.011 0.000 0.265 340 M C 2.293 178.622 176.300 0.049 0.000 1.066 340 M CA 1.443 56.768 55.300 0.041 0.000 1.127 340 M CB -0.208 32.420 32.600 0.047 0.000 1.379 340 M HN 0.234 nan 8.290 nan 0.000 0.420 341 M N 0.651 120.289 119.600 0.064 0.000 2.086 341 M HA -0.052 4.435 4.480 0.011 0.000 0.261 341 M C 2.017 178.405 176.300 0.146 0.000 1.067 341 M CA 2.032 57.389 55.300 0.095 0.000 1.116 341 M CB -1.015 31.617 32.600 0.054 0.000 1.348 341 M HN 0.230 nan 8.290 nan 0.000 0.407 342 G N 0.034 108.901 108.800 0.111 0.000 2.421 342 G HA2 -0.222 3.745 3.960 0.011 0.000 0.216 342 G HA3 -0.222 3.745 3.960 0.011 0.000 0.216 342 G C 1.444 176.381 174.900 0.061 0.000 1.171 342 G CA 1.088 46.272 45.100 0.140 0.000 0.775 342 G HN 0.494 nan 8.290 nan 0.000 0.543 343 L N 0.544 121.756 121.223 -0.019 0.000 2.021 343 L HA -0.101 4.246 4.340 0.011 0.000 0.215 343 L C 2.889 179.670 176.870 -0.148 0.000 1.074 343 L CA 1.973 56.720 54.840 -0.156 0.000 0.760 343 L CB -0.396 41.498 42.059 -0.275 0.000 0.889 343 L HN 0.286 nan 8.230 nan 0.000 0.433 344 M N -2.319 117.252 119.600 -0.050 0.000 2.099 344 M HA -0.260 4.227 4.480 0.011 0.000 0.262 344 M C 2.220 178.492 176.300 -0.046 0.000 1.067 344 M CA 2.167 57.459 55.300 -0.013 0.000 1.124 344 M CB -0.842 31.834 32.600 0.126 0.000 1.353 344 M HN 0.564 nan 8.290 nan 0.000 0.410 345 W N 2.048 123.204 121.300 -0.240 0.000 2.318 345 W HA -0.246 4.421 4.660 0.011 0.000 0.313 345 W C 2.128 178.483 176.519 -0.273 0.000 1.221 345 W CA 1.710 58.809 57.345 -0.410 0.000 1.266 345 W CB -0.403 28.481 29.460 -0.960 0.000 1.150 345 W HN 0.197 nan 8.180 nan 0.000 0.496 346 R N -0.036 120.302 120.500 -0.269 0.000 2.139 346 R HA -0.141 4.206 4.340 0.011 0.000 0.243 346 R C 2.093 178.224 176.300 -0.281 0.000 1.145 346 R CA 1.937 57.875 56.100 -0.271 0.000 0.976 346 R CB -0.616 29.603 30.300 -0.135 0.000 0.866 346 R HN 0.060 nan 8.270 nan 0.000 0.449 347 S N 0.342 115.896 115.700 -0.244 0.000 2.556 347 S HA 0.081 4.558 4.470 0.011 0.000 0.216 347 S C 1.548 176.077 174.600 -0.119 0.000 0.970 347 S CA -0.179 57.927 58.200 -0.156 0.000 0.912 347 S CB 0.147 63.237 63.200 -0.184 0.000 0.790 347 S HN 0.244 nan 8.310 nan 0.000 0.504 348 I N 2.265 122.682 120.570 -0.255 0.000 2.208 348 I HA -0.231 3.946 4.170 0.011 0.000 0.245 348 I C 0.850 176.835 176.117 -0.220 0.000 1.097 348 I CA 1.488 62.643 61.300 -0.242 0.000 1.363 348 I CB 0.077 37.833 38.000 -0.407 0.000 1.051 348 I HN 0.102 nan 8.210 nan 0.000 0.413 349 D N -0.548 119.676 120.400 -0.294 0.000 2.336 349 D HA 0.004 4.651 4.640 0.011 0.000 0.229 349 D C -0.145 175.783 176.300 -0.619 0.000 1.061 349 D CA 0.625 54.366 54.000 -0.431 0.000 0.875 349 D CB -0.178 40.302 40.800 -0.533 0.000 0.904 349 D HN 0.509 nan 8.370 nan 0.000 0.525 350 H N -0.265 118.720 119.070 -0.142 0.000 2.348 350 H HA 0.272 4.835 4.556 0.011 0.000 0.232 350 H C -2.365 172.909 175.328 -0.090 0.000 1.419 350 H CA -1.677 54.305 56.048 -0.110 0.000 1.416 350 H CB 0.694 30.383 29.762 -0.121 0.000 1.510 350 H HN -0.103 nan 8.280 nan 0.000 0.507 351 P HA 0.003 nan 4.420 nan 0.000 0.266 351 P C 1.286 178.588 177.300 0.004 0.000 1.193 351 P CA 1.146 64.237 63.100 -0.015 0.000 0.770 351 P CB 0.741 32.426 31.700 -0.026 0.000 0.836 352 G N 0.734 109.534 108.800 0.000 0.000 2.196 352 G HA2 -0.288 3.679 3.960 0.011 0.000 0.268 352 G HA3 -0.288 3.679 3.960 0.011 0.000 0.268 352 G C -0.012 174.890 174.900 0.004 0.000 0.975 352 G CA 0.452 45.558 45.100 0.010 0.000 0.648 352 G HN 0.595 nan 8.290 nan 0.000 0.538 353 K N -0.704 119.688 120.400 -0.014 0.000 2.385 353 K HA 0.732 5.058 4.320 0.011 0.000 0.248 353 K C -0.491 176.031 176.600 -0.130 0.000 0.955 353 K CA -0.936 55.323 56.287 -0.047 0.000 0.816 353 K CB 2.069 34.552 32.500 -0.029 0.000 1.250 353 K HN 0.074 nan 8.250 nan 0.000 0.434 354 L N 3.452 124.556 121.223 -0.199 0.000 2.298 354 L HA 0.385 4.731 4.340 0.011 0.000 0.284 354 L C -0.420 176.251 176.870 -0.331 0.000 1.013 354 L CA -0.866 53.745 54.840 -0.381 0.000 0.824 354 L CB 1.038 42.715 42.059 -0.636 0.000 1.221 354 L HN 0.440 nan 8.230 nan 0.000 0.418 355 I N 3.681 124.035 120.570 -0.359 0.000 2.224 355 I HA 0.037 4.214 4.170 0.011 0.000 0.293 355 I C 0.858 176.825 176.117 -0.250 0.000 1.155 355 I CA 0.166 61.314 61.300 -0.253 0.000 1.297 355 I CB -0.450 37.389 38.000 -0.268 0.000 1.487 355 I HN 0.608 nan 8.210 nan 0.000 0.564 356 F N 3.016 122.913 119.950 -0.089 0.000 2.134 356 F HA 0.026 4.560 4.527 0.012 0.000 0.299 356 F C 1.427 177.220 175.800 -0.011 0.000 1.097 356 F CA 1.111 59.086 58.000 -0.043 0.000 1.264 356 F CB 0.197 39.180 39.000 -0.027 0.000 1.001 356 F HN 0.517 nan 8.300 nan 0.000 0.479 357 A N -1.977 120.930 122.820 0.145 0.000 2.601 357 A HA 0.476 4.802 4.320 0.011 0.000 0.291 357 A C -2.113 175.476 177.584 0.009 0.000 1.075 357 A CA -1.028 51.054 52.037 0.075 0.000 0.671 357 A CB 0.203 19.264 19.000 0.101 0.000 1.277 357 A HN -0.166 nan 8.150 nan 0.000 0.417 358 P HA -0.127 nan 4.420 nan 0.000 0.216 358 P C 0.316 177.590 177.300 -0.044 0.000 1.150 358 P CA 1.939 64.991 63.100 -0.080 0.000 0.843 358 P CB 0.279 31.922 31.700 -0.095 0.000 0.787 359 D N -2.042 118.353 120.400 -0.007 0.000 2.424 359 D HA 0.149 4.796 4.640 0.011 0.000 0.220 359 D C -0.507 175.820 176.300 0.044 0.000 1.150 359 D CA -0.064 53.940 54.000 0.008 0.000 0.831 359 D CB -0.240 40.565 40.800 0.008 0.000 0.981 359 D HN -0.066 nan 8.370 nan 0.000 0.500 360 L N 1.038 122.304 121.223 0.072 0.000 2.470 360 L HA 0.395 4.742 4.340 0.011 0.000 0.253 360 L C -1.537 175.425 176.870 0.154 0.000 1.163 360 L CA -0.599 54.321 54.840 0.133 0.000 0.932 360 L CB 1.373 43.527 42.059 0.159 0.000 1.213 360 L HN -0.279 nan 8.230 nan 0.000 0.485 361 V N 5.274 125.246 119.914 0.098 0.000 2.294 361 V HA 0.379 4.506 4.120 0.011 0.000 0.272 361 V C 0.131 176.281 176.094 0.094 0.000 1.027 361 V CA -0.387 61.943 62.300 0.050 0.000 0.823 361 V CB 1.348 33.147 31.823 -0.040 0.000 1.030 361 V HN 0.457 nan 8.190 nan 0.000 0.457 362 L N 4.172 125.475 121.223 0.134 0.000 2.264 362 L HA 0.470 4.817 4.340 0.011 0.000 0.289 362 L C 0.126 177.040 176.870 0.073 0.000 1.044 362 L CA -0.648 54.270 54.840 0.132 0.000 0.807 362 L CB 1.263 43.422 42.059 0.167 0.000 1.192 362 L HN 0.500 nan 8.230 nan 0.000 0.425 363 D N 2.490 122.945 120.400 0.092 0.000 2.423 363 D HA -0.010 4.636 4.640 0.011 0.000 0.238 363 D C 1.092 177.468 176.300 0.128 0.000 1.142 363 D CA 0.025 54.074 54.000 0.082 0.000 0.884 363 D CB 1.178 42.026 40.800 0.080 0.000 1.199 363 D HN 0.399 nan 8.370 nan 0.000 0.438 364 R N 1.608 122.175 120.500 0.110 0.000 2.113 364 R HA -0.200 4.146 4.340 0.011 0.000 0.244 364 R C 0.644 177.071 176.300 0.212 0.000 1.142 364 R CA 1.521 57.731 56.100 0.183 0.000 0.953 364 R CB 0.013 30.385 30.300 0.119 0.000 0.860 364 R HN 0.425 nan 8.270 nan 0.000 0.438 365 D N 0.449 120.925 120.400 0.127 0.000 2.263 365 D HA -0.130 4.517 4.640 0.011 0.000 0.208 365 D C 1.514 177.866 176.300 0.087 0.000 0.971 365 D CA 0.953 55.008 54.000 0.090 0.000 0.867 365 D CB -0.133 40.705 40.800 0.063 0.000 0.929 365 D HN 0.469 nan 8.370 nan 0.000 0.492 366 E N 0.062 120.341 120.200 0.131 0.000 2.333 366 E HA -0.073 4.284 4.350 0.011 0.000 0.198 366 E C 2.077 178.692 176.600 0.025 0.000 1.007 366 E CA 0.629 57.090 56.400 0.101 0.000 0.845 366 E CB -0.149 29.631 29.700 0.133 0.000 0.766 366 E HN 0.263 nan 8.360 nan 0.000 0.507 367 G N 1.772 110.596 108.800 0.040 0.000 2.470 367 G HA2 -0.272 3.695 3.960 0.011 0.000 0.220 367 G HA3 -0.272 3.695 3.960 0.011 0.000 0.220 367 G C 1.388 176.113 174.900 -0.292 0.000 1.121 367 G CA 0.407 45.242 45.100 -0.443 0.000 0.766 367 G HN 0.167 nan 8.290 nan 0.000 0.553 368 K N -0.479 119.846 120.400 -0.125 0.000 2.360 368 K HA -0.061 4.266 4.320 0.011 0.000 0.201 368 K C 2.287 178.838 176.600 -0.082 0.000 1.046 368 K CA 0.618 56.853 56.287 -0.086 0.000 0.945 368 K CB -0.360 32.121 32.500 -0.032 0.000 0.750 368 K HN 0.334 nan 8.250 nan 0.000 0.464 369 C N 0.823 120.066 119.300 -0.095 0.000 2.419 369 C HA -0.021 4.445 4.460 0.011 0.000 0.281 369 C C 0.738 175.675 174.990 -0.087 0.000 1.336 369 C CA 0.294 59.267 59.018 -0.075 0.000 1.770 369 C CB -0.223 27.456 27.740 -0.103 0.000 1.929 369 C HN 0.049 nan 8.230 nan 0.000 0.509 370 V N 1.520 121.351 119.914 -0.138 0.000 2.483 370 V HA 0.281 4.408 4.120 0.011 0.000 0.297 370 V C -0.304 175.754 176.094 -0.059 0.000 1.027 370 V CA -0.561 61.681 62.300 -0.097 0.000 0.855 370 V CB 1.550 33.290 31.823 -0.139 0.000 0.995 370 V HN 0.406 nan 8.190 nan 0.000 0.424 371 E N 3.580 123.780 120.200 -0.001 0.000 2.413 371 E HA 0.388 4.744 4.350 0.011 0.000 0.263 371 E C 1.309 177.972 176.600 0.105 0.000 1.015 371 E CA 1.073 57.481 56.400 0.012 0.000 0.916 371 E CB 0.684 30.384 29.700 -0.001 0.000 0.947 371 E HN 1.059 nan 8.360 nan 0.000 0.440 372 G N 4.160 112.989 108.800 0.049 0.000 2.245 372 G HA2 -0.314 3.653 3.960 0.011 0.000 0.264 372 G HA3 -0.314 3.653 3.960 0.011 0.000 0.264 372 G C 0.792 175.641 174.900 -0.086 0.000 0.985 372 G CA 0.397 45.551 45.100 0.091 0.000 0.625 372 G HN 0.623 nan 8.290 nan 0.000 0.536 373 I N -0.108 120.308 120.570 -0.256 0.000 3.030 373 I HA 0.141 4.318 4.170 0.011 0.000 0.270 373 I C 2.466 178.250 176.117 -0.556 0.000 1.211 373 I CA 0.803 61.758 61.300 -0.575 0.000 1.479 373 I CB 0.012 37.560 38.000 -0.752 0.000 1.105 373 I HN 0.281 nan 8.210 nan 0.000 0.447 374 L N 1.250 122.244 121.223 -0.383 0.000 2.042 374 L HA -0.255 4.091 4.340 0.011 0.000 0.210 374 L C 2.367 179.180 176.870 -0.096 0.000 1.076 374 L CA 2.029 56.716 54.840 -0.255 0.000 0.749 374 L CB -0.634 41.344 42.059 -0.136 0.000 0.893 374 L HN 0.260 nan 8.230 nan 0.000 0.432 375 E N -0.384 119.763 120.200 -0.089 0.000 2.077 375 E HA -0.248 4.109 4.350 0.011 0.000 0.193 375 E C 2.213 178.806 176.600 -0.012 0.000 0.989 375 E CA 1.803 58.181 56.400 -0.037 0.000 0.800 375 E CB -0.229 29.447 29.700 -0.040 0.000 0.746 375 E HN 0.646 nan 8.360 nan 0.000 0.452 376 I N 0.282 120.830 120.570 -0.037 0.000 2.252 376 I HA -0.230 3.946 4.170 0.011 0.000 0.245 376 I C 2.089 178.331 176.117 0.208 0.000 1.102 376 I CA 0.630 61.947 61.300 0.028 0.000 1.385 376 I CB -0.354 37.626 38.000 -0.034 0.000 1.064 376 I HN 0.114 nan 8.210 nan 0.000 0.414 377 F N 1.553 121.482 119.950 -0.035 0.000 2.126 377 F HA -0.253 4.281 4.527 0.011 0.000 0.299 377 F C 2.354 178.152 175.800 -0.004 0.000 1.096 377 F CA 1.301 59.301 58.000 0.000 0.000 1.255 377 F CB -1.068 37.938 39.000 0.009 0.000 0.997 377 F HN 0.163 nan 8.300 nan 0.000 0.479 378 D N -0.492 120.021 120.400 0.188 0.000 2.144 378 D HA -0.166 4.481 4.640 0.011 0.000 0.200 378 D C 2.479 178.821 176.300 0.069 0.000 0.978 378 D CA 1.024 55.084 54.000 0.100 0.000 0.833 378 D CB -0.344 40.495 40.800 0.065 0.000 0.961 378 D HN 0.254 nan 8.370 nan 0.000 0.470 379 M N -0.025 119.611 119.600 0.060 0.000 2.086 379 M HA -0.106 4.380 4.480 0.011 0.000 0.261 379 M C 2.363 178.700 176.300 0.061 0.000 1.067 379 M CA 1.076 56.403 55.300 0.046 0.000 1.116 379 M CB -0.343 32.261 32.600 0.006 0.000 1.348 379 M HN -0.001 nan 8.290 nan 0.000 0.407 380 L N 0.151 121.411 121.223 0.062 0.000 2.046 380 L HA -0.219 4.128 4.340 0.011 0.000 0.208 380 L C 2.415 179.297 176.870 0.020 0.000 1.077 380 L CA 1.154 56.018 54.840 0.039 0.000 0.747 380 L CB -0.667 41.390 42.059 -0.002 0.000 0.896 380 L HN 0.316 nan 8.230 nan 0.000 0.432 381 L N -0.536 120.695 121.223 0.014 0.000 2.083 381 L HA -0.207 4.139 4.340 0.011 0.000 0.209 381 L C 2.820 179.702 176.870 0.020 0.000 1.083 381 L CA 1.159 56.002 54.840 0.004 0.000 0.752 381 L CB -0.670 41.397 42.059 0.012 0.000 0.899 381 L HN 0.263 nan 8.230 nan 0.000 0.433 382 A N -0.635 122.206 122.820 0.034 0.000 1.929 382 A HA -0.147 4.180 4.320 0.011 0.000 0.216 382 A C 2.339 179.931 177.584 0.013 0.000 1.176 382 A CA 2.012 54.068 52.037 0.030 0.000 0.628 382 A CB -0.735 18.294 19.000 0.048 0.000 0.816 382 A HN 0.366 nan 8.150 nan 0.000 0.444 383 T N -0.150 114.423 114.554 0.032 0.000 2.821 383 T HA -0.098 4.258 4.350 0.011 0.000 0.267 383 T C 1.988 176.692 174.700 0.006 0.000 1.046 383 T CA 1.823 63.908 62.100 -0.026 0.000 1.139 383 T CB -0.512 68.391 68.868 0.060 0.000 0.871 383 T HN 0.529 nan 8.240 nan 0.000 0.454 384 T N 2.108 116.728 114.554 0.109 0.000 2.684 384 T HA -0.109 4.248 4.350 0.011 0.000 0.267 384 T C 2.415 177.171 174.700 0.094 0.000 1.036 384 T CA 1.514 63.709 62.100 0.158 0.000 1.148 384 T CB -0.459 68.442 68.868 0.056 0.000 0.863 384 T HN 0.327 nan 8.240 nan 0.000 0.436 385 S N 0.841 116.556 115.700 0.025 0.000 2.382 385 S HA -0.099 4.377 4.470 0.011 0.000 0.228 385 S C 2.109 176.700 174.600 -0.015 0.000 1.027 385 S CA 1.143 59.344 58.200 0.002 0.000 0.991 385 S CB -0.238 62.958 63.200 -0.008 0.000 0.823 385 S HN 0.315 nan 8.310 nan 0.000 0.469 386 R N 0.858 121.312 120.500 -0.076 0.000 2.075 386 R HA 0.005 4.352 4.340 0.011 0.000 0.232 386 R C 1.681 177.895 176.300 -0.144 0.000 1.126 386 R CA 1.441 57.444 56.100 -0.162 0.000 0.963 386 R CB -0.730 29.390 30.300 -0.300 0.000 0.858 386 R HN 0.341 nan 8.270 nan 0.000 0.435 387 F N 0.606 120.556 119.950 -0.000 0.000 2.134 387 F HA -0.082 4.449 4.527 0.008 0.000 0.299 387 F C 2.511 178.324 175.800 0.021 0.000 1.097 387 F CA 1.778 59.797 58.000 0.032 0.000 1.264 387 F CB -0.682 38.364 39.000 0.077 0.000 1.001 387 F HN 0.079 nan 8.300 nan 0.000 0.479 388 R N 0.912 121.512 120.500 0.165 0.000 2.080 388 R HA -0.209 4.137 4.340 0.011 0.000 0.236 388 R C 2.027 178.354 176.300 0.044 0.000 1.137 388 R CA 2.171 58.309 56.100 0.063 0.000 0.943 388 R CB -0.430 29.871 30.300 0.002 0.000 0.846 388 R HN 0.333 nan 8.270 nan 0.000 0.431 389 E N 0.509 120.724 120.200 0.026 0.000 2.070 389 E HA -0.219 4.138 4.350 0.011 0.000 0.197 389 E C 2.008 178.624 176.600 0.027 0.000 1.004 389 E CA 1.562 57.968 56.400 0.010 0.000 0.805 389 E CB -0.188 29.506 29.700 -0.010 0.000 0.744 389 E HN 0.393 nan 8.360 nan 0.000 0.451 390 L N 0.452 121.705 121.223 0.049 0.000 2.551 390 L HA -0.034 4.312 4.340 0.011 0.000 0.228 390 L C 0.362 177.289 176.870 0.094 0.000 1.153 390 L CA 0.350 55.232 54.840 0.070 0.000 0.851 390 L CB -0.207 41.911 42.059 0.099 0.000 0.959 390 L HN 0.102 nan 8.230 nan 0.000 0.451 391 K N 0.937 121.394 120.400 0.096 0.000 3.257 391 K HA -0.204 4.122 4.320 0.011 0.000 0.270 391 K C -0.042 176.648 176.600 0.149 0.000 0.984 391 K CA 0.089 56.434 56.287 0.097 0.000 0.739 391 K CB -1.284 31.252 32.500 0.060 0.000 1.351 391 K HN 0.092 nan 8.250 nan 0.000 0.463 392 L N 1.679 123.036 121.223 0.223 0.000 2.578 392 L HA -0.098 4.248 4.340 0.011 0.000 0.279 392 L C 0.527 177.583 176.870 0.309 0.000 1.227 392 L CA 1.187 56.187 54.840 0.267 0.000 0.900 392 L CB 0.475 42.723 42.059 0.316 0.000 1.144 392 L HN 0.113 nan 8.230 nan 0.000 0.496 393 Q N 3.808 123.725 119.800 0.196 0.000 2.214 393 Q HA 0.102 4.448 4.340 0.011 0.000 0.251 393 Q C 0.897 176.940 176.000 0.072 0.000 0.936 393 Q CA -0.384 55.535 55.803 0.193 0.000 0.894 393 Q CB 1.111 29.911 28.738 0.103 0.000 1.252 393 Q HN 0.752 nan 8.270 nan 0.000 0.448 394 H N 2.379 121.456 119.070 0.012 0.000 2.319 394 H HA -0.150 4.413 4.556 0.011 0.000 0.297 394 H C 0.879 176.097 175.328 -0.182 0.000 1.097 394 H CA 2.172 58.063 56.048 -0.261 0.000 1.285 394 H CB 0.632 30.398 29.762 0.007 0.000 1.368 394 H HN 0.467 nan 8.280 nan 0.000 0.495 395 K N 0.251 120.595 120.400 -0.094 0.000 2.148 395 K HA -0.117 4.210 4.320 0.011 0.000 0.204 395 K C 2.235 178.753 176.600 -0.136 0.000 1.050 395 K CA 1.334 57.548 56.287 -0.121 0.000 0.942 395 K CB 0.046 32.555 32.500 0.014 0.000 0.724 395 K HN 0.498 nan 8.250 nan 0.000 0.446 396 E N 0.028 120.169 120.200 -0.099 0.000 2.072 396 E HA -0.219 4.137 4.350 0.011 0.000 0.191 396 E C 1.839 178.336 176.600 -0.173 0.000 0.985 396 E CA 1.177 57.528 56.400 -0.082 0.000 0.801 396 E CB -0.173 29.520 29.700 -0.012 0.000 0.750 396 E HN 0.372 nan 8.360 nan 0.000 0.452 397 Y N 1.591 121.617 120.300 -0.458 0.000 2.207 397 Y HA -0.207 4.349 4.550 0.010 0.000 0.287 397 Y C 1.804 177.392 175.900 -0.521 0.000 1.156 397 Y CA 1.288 59.020 58.100 -0.614 0.000 1.182 397 Y CB -0.229 37.545 38.460 -1.144 0.000 0.979 397 Y HN -0.061 nan 8.280 nan 0.000 0.521 398 L N -0.881 119.884 121.223 -0.763 0.000 2.046 398 L HA -0.275 4.071 4.340 0.011 0.000 0.208 398 L C 2.645 179.283 176.870 -0.386 0.000 1.077 398 L CA 1.420 55.847 54.840 -0.687 0.000 0.747 398 L CB -0.997 40.794 42.059 -0.446 0.000 0.896 398 L HN 0.362 nan 8.230 nan 0.000 0.432 399 C N -1.074 118.075 119.300 -0.251 0.000 2.446 399 C HA -0.102 4.365 4.460 0.011 0.000 0.277 399 C C 2.841 177.756 174.990 -0.124 0.000 1.275 399 C CA 0.324 59.261 59.018 -0.134 0.000 1.727 399 C CB -0.441 27.260 27.740 -0.065 0.000 2.010 399 C HN 0.335 nan 8.230 nan 0.000 0.486 400 V N 1.039 120.857 119.914 -0.161 0.000 2.427 400 V HA -0.216 3.911 4.120 0.011 0.000 0.248 400 V C 2.501 178.529 176.094 -0.110 0.000 1.051 400 V CA 2.073 64.315 62.300 -0.097 0.000 1.048 400 V CB -0.623 31.153 31.823 -0.079 0.000 0.666 400 V HN 0.575 nan 8.190 nan 0.000 0.456 401 K N 0.299 120.549 120.400 -0.249 0.000 2.057 401 K HA -0.137 4.189 4.320 0.011 0.000 0.206 401 K C 2.180 178.818 176.600 0.064 0.000 1.050 401 K CA 1.472 57.641 56.287 -0.198 0.000 0.935 401 K CB -0.338 31.844 32.500 -0.530 0.000 0.715 401 K HN 0.415 nan 8.250 nan 0.000 0.439 402 A N 0.929 123.796 122.820 0.078 0.000 1.972 402 A HA -0.150 4.176 4.320 0.011 0.000 0.219 402 A C 2.067 179.671 177.584 0.033 0.000 1.169 402 A CA 1.581 53.671 52.037 0.089 0.000 0.635 402 A CB -0.452 18.535 19.000 -0.023 0.000 0.810 402 A HN 0.351 nan 8.150 nan 0.000 0.446 403 M N -0.868 118.740 119.600 0.012 0.000 2.229 403 M HA -0.056 4.430 4.480 0.011 0.000 0.264 403 M C 1.968 178.298 176.300 0.050 0.000 1.063 403 M CA 1.276 56.588 55.300 0.021 0.000 1.114 403 M CB -0.465 32.145 32.600 0.016 0.000 1.387 403 M HN 0.391 nan 8.290 nan 0.000 0.420 404 I N 0.039 120.648 120.570 0.065 0.000 2.226 404 I HA -0.290 3.887 4.170 0.011 0.000 0.245 404 I C 2.388 178.571 176.117 0.110 0.000 1.100 404 I CA 0.848 62.199 61.300 0.084 0.000 1.374 404 I CB -0.380 37.667 38.000 0.079 0.000 1.057 404 I HN 0.245 nan 8.210 nan 0.000 0.413 405 L N 0.764 122.076 121.223 0.148 0.000 2.012 405 L HA -0.204 4.142 4.340 0.011 0.000 0.210 405 L C 2.189 179.120 176.870 0.102 0.000 1.073 405 L CA 2.018 56.937 54.840 0.132 0.000 0.748 405 L CB -0.446 41.632 42.059 0.032 0.000 0.891 405 L HN 0.152 nan 8.230 nan 0.000 0.431 406 L N -0.890 120.376 121.223 0.071 0.000 2.341 406 L HA 0.006 4.353 4.340 0.011 0.000 0.214 406 L C 0.808 177.717 176.870 0.066 0.000 1.115 406 L CA 0.452 55.336 54.840 0.073 0.000 0.820 406 L CB -0.484 41.601 42.059 0.042 0.000 0.944 406 L HN 0.336 nan 8.230 nan 0.000 0.452 407 N N 0.523 119.261 118.700 0.063 0.000 3.324 407 N HA 0.041 4.788 4.740 0.011 0.000 0.302 407 N C -0.531 175.016 175.510 0.061 0.000 1.360 407 N CA -0.067 53.017 53.050 0.056 0.000 1.190 407 N CB 0.338 38.856 38.487 0.052 0.000 1.462 407 N HN -0.016 nan 8.380 nan 0.000 0.532 408 S N 0.042 115.778 115.700 0.062 0.000 2.566 408 S HA 0.448 4.925 4.470 0.011 0.000 0.298 408 S C -0.352 174.278 174.600 0.050 0.000 1.083 408 S CA -0.701 57.535 58.200 0.060 0.000 0.978 408 S CB 1.128 64.367 63.200 0.064 0.000 1.073 408 S HN 0.311 nan 8.310 nan 0.000 0.491 409 S N 2.817 118.557 115.700 0.065 0.000 2.563 409 S HA 0.176 4.652 4.470 0.011 0.000 0.294 409 S C -0.023 174.581 174.600 0.006 0.000 1.279 409 S CA 0.244 58.495 58.200 0.085 0.000 1.069 409 S CB -0.322 62.986 63.200 0.179 0.000 0.828 409 S HN 0.677 nan 8.310 nan 0.000 0.497 410 M N 5.942 125.537 119.600 -0.008 0.000 3.124 410 M HA 0.158 4.645 4.480 0.011 0.000 0.298 410 M C -0.998 175.229 176.300 -0.121 0.000 1.403 410 M CA -0.354 54.868 55.300 -0.130 0.000 0.651 410 M CB -0.082 32.484 32.600 -0.056 0.000 1.412 410 M HN 0.724 nan 8.290 nan 0.000 0.477 411 Y N -0.252 120.062 120.300 0.023 0.000 2.757 411 Y HA 0.245 4.802 4.550 0.011 0.000 0.344 411 Y C -1.962 173.943 175.900 0.009 0.000 1.263 411 Y CA -1.878 56.230 58.100 0.014 0.000 1.493 411 Y CB -1.114 37.352 38.460 0.011 0.000 1.342 411 Y HN 0.285 nan 8.280 nan 0.000 0.627 412 P HA 0.055 nan 4.420 nan 0.000 0.261 412 P C -0.640 176.697 177.300 0.062 0.000 1.183 412 P CA 0.187 63.325 63.100 0.063 0.000 0.761 412 P CB 0.396 32.133 31.700 0.061 0.000 0.785 413 L N 2.883 124.097 121.223 -0.016 0.000 2.421 413 L HA 0.366 4.713 4.340 0.011 0.000 0.263 413 L C 0.192 177.023 176.870 -0.066 0.000 1.122 413 L CA -1.013 53.799 54.840 -0.046 0.000 0.804 413 L CB 0.994 42.987 42.059 -0.110 0.000 1.150 413 L HN 0.070 nan 8.230 nan 0.000 0.457 414 V N 0.859 120.721 119.914 -0.088 0.000 2.318 414 V HA 0.287 4.414 4.120 0.011 0.000 0.271 414 V C 0.416 176.389 176.094 -0.202 0.000 1.030 414 V CA -0.461 61.776 62.300 -0.105 0.000 0.844 414 V CB 0.752 32.535 31.823 -0.067 0.000 1.015 414 V HN 0.945 nan 8.190 nan 0.000 0.460 422 S N -0.878 114.813 115.700 -0.016 0.000 2.371 422 S HA -0.109 4.368 4.470 0.011 0.000 0.224 422 S C 1.944 176.534 174.600 -0.017 0.000 1.029 422 S CA 1.823 60.008 58.200 -0.025 0.000 0.978 422 S CB -0.123 63.062 63.200 -0.025 0.000 0.833 422 S HN 0.449 nan 8.310 nan 0.000 0.466 423 S N 1.939 117.635 115.700 -0.007 0.000 2.383 423 S HA -0.196 4.280 4.470 0.011 0.000 0.229 423 S C 1.805 176.411 174.600 0.010 0.000 1.030 423 S CA 1.434 59.635 58.200 0.002 0.000 1.002 423 S CB -0.570 62.633 63.200 0.005 0.000 0.829 423 S HN 0.604 nan 8.310 nan 0.000 0.467 424 R N 1.851 122.355 120.500 0.006 0.000 2.090 424 R HA 0.148 4.495 4.340 0.011 0.000 0.228 424 R C 2.181 178.498 176.300 0.029 0.000 1.110 424 R CA 1.186 57.294 56.100 0.014 0.000 0.973 424 R CB -0.472 29.827 30.300 -0.002 0.000 0.869 424 R HN 0.174 nan 8.270 nan 0.000 0.440 425 K N 0.560 120.966 120.400 0.011 0.000 2.057 425 K HA -0.097 4.230 4.320 0.011 0.000 0.207 425 K C 1.807 178.437 176.600 0.050 0.000 1.049 425 K CA 1.215 57.515 56.287 0.023 0.000 0.931 425 K CB -0.516 31.975 32.500 -0.014 0.000 0.714 425 K HN 0.255 nan 8.250 nan 0.000 0.440 426 L N 1.092 122.330 121.223 0.024 0.000 1.989 426 L HA -0.144 4.203 4.340 0.011 0.000 0.211 426 L C 2.257 179.152 176.870 0.043 0.000 1.071 426 L CA 2.377 57.233 54.840 0.027 0.000 0.749 426 L CB -1.249 40.819 42.059 0.015 0.000 0.890 426 L HN 0.181 nan 8.230 nan 0.000 0.431 427 A N -1.465 121.384 122.820 0.048 0.000 1.883 427 A HA -0.340 3.987 4.320 0.011 0.000 0.217 427 A C 2.319 179.941 177.584 0.065 0.000 1.186 427 A CA 2.017 54.084 52.037 0.050 0.000 0.624 427 A CB -1.150 17.879 19.000 0.048 0.000 0.822 427 A HN 0.750 nan 8.150 nan 0.000 0.444 428 H N -0.434 118.630 119.070 -0.009 0.000 2.319 428 H HA -0.067 4.496 4.556 0.012 0.000 0.299 428 H C 1.835 177.153 175.328 -0.015 0.000 1.092 428 H CA 1.957 57.997 56.048 -0.014 0.000 1.302 428 H CB -0.313 29.438 29.762 -0.018 0.000 1.373 428 H HN 0.358 nan 8.280 nan 0.000 0.497 429 L N -0.659 120.561 121.223 -0.006 0.000 1.970 429 L HA -0.189 4.157 4.340 0.011 0.000 0.212 429 L C 2.424 179.249 176.870 -0.074 0.000 1.071 429 L CA 1.562 56.367 54.840 -0.058 0.000 0.751 429 L CB -0.403 41.662 42.059 0.010 0.000 0.889 429 L HN 0.378 nan 8.230 nan 0.000 0.432 430 L N -0.078 121.126 121.223 -0.031 0.000 2.083 430 L HA -0.241 4.105 4.340 0.011 0.000 0.209 430 L C 2.227 179.072 176.870 -0.042 0.000 1.083 430 L CA 1.703 56.529 54.840 -0.023 0.000 0.752 430 L CB -0.966 41.096 42.059 0.005 0.000 0.899 430 L HN 0.279 nan 8.230 nan 0.000 0.433 431 N N 0.115 118.780 118.700 -0.057 0.000 2.018 431 N HA -0.242 4.504 4.740 0.011 0.000 0.196 431 N C 1.792 177.234 175.510 -0.113 0.000 1.043 431 N CA 1.972 54.976 53.050 -0.075 0.000 0.856 431 N CB -0.274 38.163 38.487 -0.083 0.000 1.042 431 N HN 0.550 nan 8.380 nan 0.000 0.423 432 A N 0.887 123.590 122.820 -0.195 0.000 1.908 432 A HA -0.114 4.213 4.320 0.011 0.000 0.218 432 A C 2.586 180.100 177.584 -0.118 0.000 1.181 432 A CA 1.640 53.562 52.037 -0.192 0.000 0.627 432 A CB -0.874 17.967 19.000 -0.264 0.000 0.818 432 A HN 0.161 nan 8.150 nan 0.000 0.445 433 V N -0.060 119.797 119.914 -0.095 0.000 2.287 433 V HA -0.263 3.863 4.120 0.011 0.000 0.248 433 V C 2.740 178.815 176.094 -0.031 0.000 1.053 433 V CA 2.533 64.797 62.300 -0.061 0.000 1.027 433 V CB -1.544 30.247 31.823 -0.053 0.000 0.646 433 V HN 0.632 nan 8.190 nan 0.000 0.447 434 T N -0.425 114.115 114.554 -0.025 0.000 2.684 434 T HA -0.224 4.132 4.350 0.011 0.000 0.267 434 T C 1.690 176.397 174.700 0.011 0.000 1.036 434 T CA 1.732 63.831 62.100 -0.002 0.000 1.148 434 T CB -0.462 68.405 68.868 -0.001 0.000 0.863 434 T HN 0.458 nan 8.240 nan 0.000 0.436 435 D N 1.355 121.751 120.400 -0.007 0.000 2.133 435 D HA -0.074 4.573 4.640 0.011 0.000 0.195 435 D C 2.365 178.700 176.300 0.060 0.000 0.997 435 D CA 1.336 55.344 54.000 0.014 0.000 0.840 435 D CB -0.439 40.342 40.800 -0.032 0.000 0.947 435 D HN 0.432 nan 8.370 nan 0.000 0.452 436 A N 0.644 123.479 122.820 0.024 0.000 1.933 436 A HA -0.146 4.181 4.320 0.011 0.000 0.218 436 A C 2.160 179.855 177.584 0.185 0.000 1.175 436 A CA 1.016 53.101 52.037 0.080 0.000 0.628 436 A CB -0.585 18.417 19.000 0.003 0.000 0.814 436 A HN 0.259 nan 8.150 nan 0.000 0.444 437 L N -0.135 121.146 121.223 0.097 0.000 2.027 437 L HA -0.065 4.282 4.340 0.011 0.000 0.206 437 L C 2.336 179.266 176.870 0.099 0.000 1.074 437 L CA 1.843 56.732 54.840 0.083 0.000 0.745 437 L CB -0.681 41.401 42.059 0.038 0.000 0.898 437 L HN 0.126 nan 8.230 nan 0.000 0.433 438 V N -0.844 119.130 119.914 0.101 0.000 2.282 438 V HA -0.341 3.786 4.120 0.011 0.000 0.249 438 V C 2.223 178.399 176.094 0.135 0.000 1.057 438 V CA 2.369 64.727 62.300 0.097 0.000 1.032 438 V CB -1.068 30.808 31.823 0.087 0.000 0.645 438 V HN 0.797 nan 8.190 nan 0.000 0.447 439 W N 0.380 121.673 121.300 -0.012 0.000 2.335 439 W HA -0.204 4.458 4.660 0.005 0.000 0.311 439 W C 2.322 178.837 176.519 -0.007 0.000 1.213 439 W CA 2.244 59.584 57.345 -0.010 0.000 1.274 439 W CB -0.440 29.012 29.460 -0.015 0.000 1.148 439 W HN 0.050 nan 8.180 nan 0.000 0.498 440 V N 1.256 121.227 119.914 0.095 0.000 2.287 440 V HA -0.344 3.782 4.120 0.011 0.000 0.248 440 V C 2.220 178.219 176.094 -0.158 0.000 1.053 440 V CA 2.210 64.430 62.300 -0.133 0.000 1.027 440 V CB -0.931 30.909 31.823 0.028 0.000 0.646 440 V HN 0.228 nan 8.190 nan 0.000 0.447 441 I N 0.512 121.045 120.570 -0.060 0.000 2.286 441 I HA -0.237 3.939 4.170 0.011 0.000 0.248 441 I C 2.665 178.728 176.117 -0.089 0.000 1.115 441 I CA 1.344 62.613 61.300 -0.052 0.000 1.392 441 I CB -0.641 37.355 38.000 -0.007 0.000 1.065 441 I HN 0.292 nan 8.210 nan 0.000 0.418 442 A N 0.931 123.685 122.820 -0.111 0.000 2.042 442 A HA -0.255 4.071 4.320 0.011 0.000 0.222 442 A C 2.232 179.707 177.584 -0.181 0.000 1.167 442 A CA 1.675 53.634 52.037 -0.130 0.000 0.649 442 A CB -0.519 18.404 19.000 -0.128 0.000 0.809 442 A HN 0.379 nan 8.150 nan 0.000 0.457 443 K N 0.375 120.616 120.400 -0.266 0.000 2.283 443 K HA -0.105 4.222 4.320 0.011 0.000 0.202 443 K C 2.168 178.683 176.600 -0.141 0.000 1.048 443 K CA 1.357 57.494 56.287 -0.250 0.000 0.948 443 K CB -0.273 32.032 32.500 -0.326 0.000 0.742 443 K HN 0.726 nan 8.250 nan 0.000 0.458 444 S N 0.149 115.786 115.700 -0.105 0.000 2.447 444 S HA -0.040 4.437 4.470 0.011 0.000 0.233 444 S C 1.654 176.224 174.600 -0.050 0.000 1.006 444 S CA 0.854 59.017 58.200 -0.062 0.000 0.957 444 S CB -0.419 62.757 63.200 -0.040 0.000 0.773 444 S HN 0.440 nan 8.310 nan 0.000 0.507 445 G N 1.918 110.685 108.800 -0.056 0.000 2.166 445 G HA2 -0.315 3.652 3.960 0.011 0.000 0.260 445 G HA3 -0.315 3.652 3.960 0.011 0.000 0.260 445 G C 0.209 175.093 174.900 -0.026 0.000 0.986 445 G CA 0.502 45.578 45.100 -0.041 0.000 0.683 445 G HN 1.053 nan 8.290 nan 0.000 0.527 446 I N -0.790 119.766 120.570 -0.024 0.000 3.327 446 I HA 0.584 4.761 4.170 0.011 0.000 0.280 446 I C 1.148 177.258 176.117 -0.011 0.000 1.207 446 I CA -0.229 61.062 61.300 -0.014 0.000 1.280 446 I CB 0.399 38.393 38.000 -0.010 0.000 1.417 446 I HN 0.437 nan 8.210 nan 0.000 0.639 447 S N 1.506 117.202 115.700 -0.006 0.000 2.572 447 S HA 0.010 4.487 4.470 0.011 0.000 0.279 447 S C 1.237 175.836 174.600 -0.002 0.000 1.341 447 S CA 0.019 58.217 58.200 -0.004 0.000 1.043 447 S CB 1.341 64.540 63.200 -0.002 0.000 0.887 447 S HN 0.874 nan 8.310 nan 0.000 0.516 448 S N 1.603 117.303 115.700 -0.000 0.000 2.372 448 S HA -0.299 4.178 4.470 0.011 0.000 0.227 448 S C 1.948 176.550 174.600 0.004 0.000 1.044 448 S CA 2.108 60.309 58.200 0.002 0.000 1.050 448 S CB -0.814 62.389 63.200 0.005 0.000 0.901 448 S HN 0.886 nan 8.310 nan 0.000 0.447 449 Q N 0.183 119.986 119.800 0.004 0.000 2.124 449 Q HA -0.031 4.316 4.340 0.011 0.000 0.202 449 Q C 2.170 178.173 176.000 0.005 0.000 0.977 449 Q CA 1.639 57.444 55.803 0.005 0.000 0.850 449 Q CB -0.360 28.381 28.738 0.004 0.000 0.901 449 Q HN 0.446 nan 8.270 nan 0.000 0.429 450 Q N -0.279 119.523 119.800 0.003 0.000 2.311 450 Q HA -0.036 4.311 4.340 0.011 0.000 0.203 450 Q C 1.757 177.760 176.000 0.005 0.000 0.954 450 Q CA 1.014 56.819 55.803 0.003 0.000 0.885 450 Q CB 0.108 28.846 28.738 0.001 0.000 0.963 450 Q HN 0.581 nan 8.270 nan 0.000 0.471 451 Q N -0.720 119.082 119.800 0.003 0.000 2.167 451 Q HA -0.039 4.308 4.340 0.011 0.000 0.202 451 Q C 2.010 178.017 176.000 0.011 0.000 0.970 451 Q CA 1.175 56.981 55.803 0.005 0.000 0.855 451 Q CB 0.197 28.936 28.738 0.001 0.000 0.911 451 Q HN 0.214 nan 8.270 nan 0.000 0.438 452 S N 0.521 116.227 115.700 0.011 0.000 2.357 452 S HA -0.124 4.352 4.470 0.011 0.000 0.221 452 S C 1.782 176.390 174.600 0.013 0.000 1.031 452 S CA 0.940 59.148 58.200 0.013 0.000 0.982 452 S CB -0.116 63.091 63.200 0.012 0.000 0.853 452 S HN 0.251 nan 8.310 nan 0.000 0.458 453 M N 2.083 121.689 119.600 0.010 0.000 2.108 453 M HA -0.052 4.435 4.480 0.011 0.000 0.261 453 M C 1.945 178.252 176.300 0.012 0.000 1.066 453 M CA 1.505 56.811 55.300 0.009 0.000 1.107 453 M CB -0.406 32.197 32.600 0.006 0.000 1.356 453 M HN 0.142 nan 8.290 nan 0.000 0.406 454 R N -0.542 119.967 120.500 0.015 0.000 2.073 454 R HA -0.167 4.180 4.340 0.011 0.000 0.234 454 R C 2.134 178.453 176.300 0.032 0.000 1.134 454 R CA 1.801 57.916 56.100 0.024 0.000 0.952 454 R CB -0.693 29.621 30.300 0.024 0.000 0.850 454 R HN 0.437 nan 8.270 nan 0.000 0.433 455 L N 0.929 122.169 121.223 0.029 0.000 1.990 455 L HA -0.180 4.166 4.340 0.011 0.000 0.213 455 L C 2.302 179.192 176.870 0.033 0.000 1.072 455 L CA 2.392 57.252 54.840 0.034 0.000 0.755 455 L CB -0.818 41.259 42.059 0.030 0.000 0.889 455 L HN 0.296 nan 8.230 nan 0.000 0.432 456 A N -0.734 122.100 122.820 0.023 0.000 1.902 456 A HA -0.218 4.108 4.320 0.011 0.000 0.217 456 A C 2.113 179.703 177.584 0.011 0.000 1.181 456 A CA 1.821 53.869 52.037 0.018 0.000 0.623 456 A CB -0.800 18.208 19.000 0.014 0.000 0.818 456 A HN 0.626 nan 8.150 nan 0.000 0.443 457 N N 0.285 118.988 118.700 0.005 0.000 2.084 457 N HA -0.113 4.634 4.740 0.011 0.000 0.190 457 N C 1.710 177.210 175.510 -0.017 0.000 1.030 457 N CA 1.545 54.584 53.050 -0.019 0.000 0.849 457 N CB -0.532 37.944 38.487 -0.018 0.000 1.012 457 N HN 0.532 nan 8.380 nan 0.000 0.423 458 L N 0.687 121.938 121.223 0.047 0.000 2.017 458 L HA -0.109 4.237 4.340 0.011 0.000 0.208 458 L C 2.219 179.148 176.870 0.098 0.000 1.073 458 L CA 0.936 55.850 54.840 0.123 0.000 0.745 458 L CB -0.551 41.601 42.059 0.156 0.000 0.894 458 L HN 0.125 nan 8.230 nan 0.000 0.432 459 L N -1.125 120.136 121.223 0.064 0.000 2.201 459 L HA -0.165 4.182 4.340 0.011 0.000 0.212 459 L C 2.550 179.447 176.870 0.046 0.000 1.105 459 L CA 0.995 55.871 54.840 0.060 0.000 0.775 459 L CB -0.380 41.708 42.059 0.048 0.000 0.913 459 L HN 0.363 nan 8.230 nan 0.000 0.440 460 M N -0.432 119.177 119.600 0.016 0.000 2.394 460 M HA -0.139 4.348 4.480 0.011 0.000 0.264 460 M C 2.010 178.298 176.300 -0.020 0.000 1.073 460 M CA 1.334 56.641 55.300 0.012 0.000 1.111 460 M CB 0.006 32.604 32.600 -0.003 0.000 1.401 460 M HN 0.271 nan 8.290 nan 0.000 0.448 461 L N -0.421 120.732 121.223 -0.116 0.000 2.395 461 L HA -0.114 4.233 4.340 0.011 0.000 0.218 461 L C 2.029 178.913 176.870 0.024 0.000 1.130 461 L CA 0.283 54.962 54.840 -0.268 0.000 0.826 461 L CB -0.339 41.437 42.059 -0.472 0.000 0.941 461 L HN 0.327 nan 8.230 nan 0.000 0.451 462 L N -0.972 120.311 121.223 0.100 0.000 2.079 462 L HA -0.226 4.120 4.340 0.011 0.000 0.210 462 L C 2.664 179.622 176.870 0.146 0.000 1.081 462 L CA 1.111 56.032 54.840 0.135 0.000 0.752 462 L CB -0.546 41.577 42.059 0.107 0.000 0.896 462 L HN 0.228 nan 8.230 nan 0.000 0.433 463 S N -1.425 114.370 115.700 0.158 0.000 2.368 463 S HA -0.194 4.283 4.470 0.011 0.000 0.225 463 S C 1.789 176.521 174.600 0.220 0.000 1.030 463 S CA 1.034 59.328 58.200 0.156 0.000 0.999 463 S CB -0.505 62.773 63.200 0.129 0.000 0.844 463 S HN 0.533 nan 8.310 nan 0.000 0.459 464 H N 0.111 119.220 119.070 0.064 0.000 2.387 464 H HA -0.038 4.525 4.556 0.012 0.000 0.299 464 H C 2.162 177.558 175.328 0.113 0.000 1.090 464 H CA 1.412 57.517 56.048 0.095 0.000 1.332 464 H CB -0.175 29.607 29.762 0.033 0.000 1.386 464 H HN 0.223 nan 8.280 nan 0.000 0.516 465 V N 1.014 121.074 119.914 0.244 0.000 2.358 465 V HA -0.230 3.896 4.120 0.011 0.000 0.246 465 V C 2.553 178.726 176.094 0.131 0.000 1.047 465 V CA 1.808 64.215 62.300 0.178 0.000 1.035 465 V CB -0.436 31.495 31.823 0.181 0.000 0.658 465 V HN 0.234 nan 8.190 nan 0.000 0.452 466 R N -0.186 120.396 120.500 0.135 0.000 2.081 466 R HA -0.182 4.164 4.340 0.011 0.000 0.235 466 R C 2.368 178.744 176.300 0.128 0.000 1.131 466 R CA 2.039 58.200 56.100 0.102 0.000 0.960 466 R CB -0.877 29.479 30.300 0.094 0.000 0.856 466 R HN 0.706 nan 8.270 nan 0.000 0.436 467 H N -0.773 118.313 119.070 0.027 0.000 2.293 467 H HA -0.106 4.457 4.556 0.011 0.000 0.300 467 H C 1.664 176.995 175.328 0.006 0.000 1.082 467 H CA 1.361 57.410 56.048 0.002 0.000 1.308 467 H CB 0.027 29.773 29.762 -0.027 0.000 1.375 467 H HN 0.393 nan 8.280 nan 0.000 0.495 468 A N 0.110 122.913 122.820 -0.028 0.000 1.948 468 A HA -0.227 4.099 4.320 0.011 0.000 0.220 468 A C 2.629 180.184 177.584 -0.049 0.000 1.177 468 A CA 1.920 53.914 52.037 -0.072 0.000 0.636 468 A CB -1.025 17.979 19.000 0.007 0.000 0.815 468 A HN 0.522 nan 8.150 nan 0.000 0.449 469 S N -0.071 115.616 115.700 -0.023 0.000 2.370 469 S HA -0.227 4.250 4.470 0.011 0.000 0.226 469 S C 1.796 176.348 174.600 -0.079 0.000 1.033 469 S CA 1.869 60.029 58.200 -0.067 0.000 1.011 469 S CB -0.689 62.470 63.200 -0.068 0.000 0.852 469 S HN 0.769 nan 8.310 nan 0.000 0.457 470 N N 0.336 119.016 118.700 -0.034 0.000 2.142 470 N HA -0.045 4.702 4.740 0.011 0.000 0.186 470 N C 1.843 177.337 175.510 -0.025 0.000 1.023 470 N CA 1.100 54.141 53.050 -0.015 0.000 0.852 470 N CB -0.021 38.498 38.487 0.053 0.000 0.998 470 N HN 0.273 nan 8.380 nan 0.000 0.424 471 K N 0.698 121.063 120.400 -0.058 0.000 2.057 471 K HA -0.010 4.316 4.320 0.011 0.000 0.206 471 K C 2.184 178.787 176.600 0.004 0.000 1.050 471 K CA 0.980 57.240 56.287 -0.045 0.000 0.935 471 K CB -0.802 31.632 32.500 -0.110 0.000 0.715 471 K HN 0.232 nan 8.250 nan 0.000 0.439 472 G N 1.928 110.718 108.800 -0.017 0.000 2.459 472 G HA2 -0.255 3.711 3.960 0.011 0.000 0.217 472 G HA3 -0.255 3.711 3.960 0.011 0.000 0.217 472 G C 1.582 176.503 174.900 0.036 0.000 1.183 472 G CA 0.795 45.901 45.100 0.011 0.000 0.776 472 G HN 0.094 nan 8.290 nan 0.000 0.552 473 M N 0.576 120.154 119.600 -0.036 0.000 2.108 473 M HA -0.061 4.426 4.480 0.011 0.000 0.261 473 M C 2.323 178.646 176.300 0.038 0.000 1.066 473 M CA 1.477 56.757 55.300 -0.032 0.000 1.107 473 M CB -1.019 31.532 32.600 -0.082 0.000 1.356 473 M HN 0.507 nan 8.290 nan 0.000 0.406 474 E N -0.869 119.354 120.200 0.038 0.000 2.072 474 E HA -0.240 4.117 4.350 0.011 0.000 0.191 474 E C 2.168 178.798 176.600 0.049 0.000 0.985 474 E CA 0.966 57.389 56.400 0.039 0.000 0.801 474 E CB -0.215 29.504 29.700 0.032 0.000 0.750 474 E HN 0.517 nan 8.360 nan 0.000 0.452 475 H N 0.759 119.824 119.070 -0.008 0.000 2.293 475 H HA -0.151 4.411 4.556 0.011 0.000 0.300 475 H C 2.355 177.686 175.328 0.004 0.000 1.082 475 H CA 1.679 57.721 56.048 -0.010 0.000 1.308 475 H CB -0.159 29.592 29.762 -0.018 0.000 1.375 475 H HN 0.282 nan 8.280 nan 0.000 0.495 476 L N 0.800 122.126 121.223 0.172 0.000 2.042 476 L HA -0.168 4.178 4.340 0.011 0.000 0.210 476 L C 2.460 179.351 176.870 0.035 0.000 1.076 476 L CA 1.132 56.044 54.840 0.121 0.000 0.749 476 L CB -0.963 41.209 42.059 0.188 0.000 0.893 476 L HN 0.201 nan 8.230 nan 0.000 0.432 477 L N 0.204 121.453 121.223 0.043 0.000 2.043 477 L HA -0.303 4.044 4.340 0.011 0.000 0.212 477 L C 2.468 179.323 176.870 -0.024 0.000 1.075 477 L CA 2.063 56.918 54.840 0.024 0.000 0.752 477 L CB -1.791 40.287 42.059 0.032 0.000 0.891 477 L HN 0.620 nan 8.230 nan 0.000 0.432 478 N N -1.065 117.594 118.700 -0.069 0.000 2.171 478 N HA -0.179 4.567 4.740 0.011 0.000 0.184 478 N C 1.802 177.234 175.510 -0.131 0.000 1.021 478 N CA 0.958 53.944 53.050 -0.105 0.000 0.854 478 N CB 0.159 38.565 38.487 -0.136 0.000 0.994 478 N HN 0.170 nan 8.380 nan 0.000 0.426 479 M N 1.552 121.041 119.600 -0.184 0.000 2.108 479 M HA -0.145 4.342 4.480 0.011 0.000 0.261 479 M C 2.151 178.406 176.300 -0.076 0.000 1.066 479 M CA 1.230 56.444 55.300 -0.145 0.000 1.107 479 M CB -1.018 31.505 32.600 -0.129 0.000 1.356 479 M HN 0.187 nan 8.290 nan 0.000 0.406 480 K N -0.471 119.897 120.400 -0.053 0.000 2.057 480 K HA -0.162 4.165 4.320 0.011 0.000 0.207 480 K C 2.183 178.757 176.600 -0.043 0.000 1.049 480 K CA 1.555 57.816 56.287 -0.043 0.000 0.931 480 K CB -0.008 32.479 32.500 -0.023 0.000 0.714 480 K HN 0.327 nan 8.250 nan 0.000 0.440 481 C N 1.021 120.297 119.300 -0.040 0.000 2.436 481 C HA -0.050 4.417 4.460 0.011 0.000 0.277 481 C C 2.236 177.204 174.990 -0.036 0.000 1.241 481 C CA 0.670 59.669 59.018 -0.033 0.000 1.721 481 C CB -0.475 27.247 27.740 -0.030 0.000 2.043 481 C HN 0.461 nan 8.230 nan 0.000 0.472 482 K N 1.057 121.429 120.400 -0.045 0.000 2.665 482 K HA -0.031 4.296 4.320 0.011 0.000 0.196 482 K C 0.309 176.888 176.600 -0.035 0.000 1.021 482 K CA 0.172 56.435 56.287 -0.041 0.000 1.066 482 K CB -0.451 32.018 32.500 -0.051 0.000 0.849 482 K HN 0.476 nan 8.250 nan 0.000 0.500 483 N N -0.055 118.624 118.700 -0.036 0.000 2.644 483 N HA -0.213 4.533 4.740 0.011 0.000 0.248 483 N C 0.686 176.178 175.510 -0.029 0.000 1.150 483 N CA 0.809 53.838 53.050 -0.034 0.000 0.727 483 N CB -1.244 37.229 38.487 -0.023 0.000 1.091 483 N HN 0.076 nan 8.380 nan 0.000 0.556 484 V N -0.805 119.089 119.914 -0.034 0.000 2.759 484 V HA -0.056 4.070 4.120 0.011 0.000 0.256 484 V C 1.093 177.177 176.094 -0.016 0.000 1.080 484 V CA 1.344 63.629 62.300 -0.025 0.000 1.101 484 V CB 0.130 31.930 31.823 -0.038 0.000 0.698 484 V HN 0.272 nan 8.190 nan 0.000 0.477 485 V N 1.297 121.194 119.914 -0.029 0.000 2.752 485 V HA 0.481 4.608 4.120 0.011 0.000 0.302 485 V C -2.716 173.331 176.094 -0.079 0.000 1.133 485 V CA -1.721 60.562 62.300 -0.027 0.000 0.919 485 V CB 2.816 34.634 31.823 -0.009 0.000 1.026 485 V HN 0.163 nan 8.190 nan 0.000 0.429 486 P HA 0.419 nan 4.420 nan 0.000 0.279 486 P C -1.110 175.908 177.300 -0.471 0.000 1.239 486 P CA -0.087 62.826 63.100 -0.311 0.000 0.789 486 P CB 1.770 33.283 31.700 -0.312 0.000 0.933 487 V N 3.841 123.410 119.914 -0.576 0.000 2.735 487 V HA 0.434 4.561 4.120 0.011 0.000 0.310 487 V C -0.872 174.889 176.094 -0.554 0.000 1.061 487 V CA -0.447 61.600 62.300 -0.422 0.000 0.913 487 V CB 1.689 33.423 31.823 -0.148 0.000 1.005 487 V HN 0.429 nan 8.190 nan 0.000 0.428 488 Y N 1.669 121.971 120.300 0.002 0.000 2.536 488 Y HA 0.563 5.120 4.550 0.011 0.000 0.347 488 Y C 0.583 176.469 175.900 -0.023 0.000 1.000 488 Y CA -0.674 57.423 58.100 -0.006 0.000 1.051 488 Y CB 1.549 40.008 38.460 -0.001 0.000 1.259 488 Y HN 0.775 nan 8.280 nan 0.000 0.468 489 D N -0.553 119.945 120.400 0.163 0.000 3.955 489 D HA -0.344 4.303 4.640 0.011 0.000 0.142 489 D C 1.387 177.688 176.300 0.002 0.000 0.877 489 D CA 1.460 55.501 54.000 0.068 0.000 1.100 489 D CB -0.589 40.247 40.800 0.060 0.000 0.533 489 D HN 0.612 nan 8.370 nan 0.000 0.546 490 L N -0.015 121.189 121.223 -0.032 0.000 2.017 490 L HA -0.150 4.197 4.340 0.011 0.000 0.208 490 L C 2.708 179.474 176.870 -0.172 0.000 1.073 490 L CA 1.412 56.193 54.840 -0.098 0.000 0.745 490 L CB -0.313 41.680 42.059 -0.111 0.000 0.894 490 L HN 0.389 nan 8.230 nan 0.000 0.432 491 L N -0.101 121.027 121.223 -0.158 0.000 2.012 491 L HA -0.244 4.103 4.340 0.011 0.000 0.210 491 L C 2.337 179.129 176.870 -0.131 0.000 1.073 491 L CA 1.791 56.500 54.840 -0.218 0.000 0.748 491 L CB -0.784 41.212 42.059 -0.104 0.000 0.891 491 L HN 0.248 nan 8.230 nan 0.000 0.431 492 L N -0.093 121.095 121.223 -0.057 0.000 1.990 492 L HA -0.256 4.090 4.340 0.011 0.000 0.213 492 L C 2.507 179.363 176.870 -0.025 0.000 1.072 492 L CA 2.396 57.216 54.840 -0.033 0.000 0.755 492 L CB -0.916 41.130 42.059 -0.021 0.000 0.889 492 L HN 0.578 nan 8.230 nan 0.000 0.432 493 E N -0.947 119.230 120.200 -0.038 0.000 2.038 493 E HA -0.264 4.092 4.350 0.011 0.000 0.195 493 E C 2.128 178.712 176.600 -0.028 0.000 1.000 493 E CA 1.827 58.210 56.400 -0.028 0.000 0.803 493 E CB -0.109 29.570 29.700 -0.035 0.000 0.750 493 E HN 0.461 nan 8.360 nan 0.000 0.448 494 M N 0.233 119.760 119.600 -0.121 0.000 2.202 494 M HA -0.152 4.335 4.480 0.011 0.000 0.262 494 M C 2.232 178.610 176.300 0.130 0.000 1.063 494 M CA 0.871 56.100 55.300 -0.119 0.000 1.097 494 M CB -0.792 31.398 32.600 -0.683 0.000 1.382 494 M HN 0.240 nan 8.290 nan 0.000 0.413 495 L N 0.954 122.239 121.223 0.104 0.000 2.023 495 L HA -0.096 4.251 4.340 0.011 0.000 0.205 495 L C 1.920 178.871 176.870 0.134 0.000 1.073 495 L CA 1.626 56.583 54.840 0.194 0.000 0.745 495 L CB -1.611 40.531 42.059 0.137 0.000 0.900 495 L HN 0.267 nan 8.230 nan 0.000 0.435 496 N N 0.505 119.252 118.700 0.078 0.000 2.484 496 N HA -0.124 4.623 4.740 0.011 0.000 0.193 496 N C 0.842 176.399 175.510 0.079 0.000 1.033 496 N CA 0.956 54.044 53.050 0.062 0.000 0.906 496 N CB -0.336 38.175 38.487 0.040 0.000 0.947 496 N HN 0.464 nan 8.380 nan 0.000 0.448 497 A N 0.000 122.886 122.820 0.110 0.000 2.254 497 A HA 0.000 4.327 4.320 0.011 0.000 0.244 497 A CA 0.000 52.109 52.037 0.120 0.000 0.836 497 A CB 0.000 19.061 19.000 0.101 0.000 0.831 497 A HN 0.000 nan 8.150 nan 0.000 0.486