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 1jad_1_B DATA FIRST_RESID 284 DATA SEQUENCE NXKEVTQLPE PQTASLAELQ QXKLFLKLLK KQEKELKELE RKGSKRREEL DATA SEQUENCE LQKYSVLFLE PVYPRGLDSQ VVELKERLEX ELIHLGEEYH DGIRRRKEQH DATA SEQUENCE ATEQTAKITE LAREKQIAEL KALKESSESN IKDIKKKLEA KRLDRIQVXX DATA SEQUENCE RSTSDKAAQE RLKKEINNSH IQEVVQTIKL LTEKTARYQQ KLEEKQAENL DATA SEQUENCE RAIQEKEGQL QQEAVAEYEE KLKTLTVEVQ EXVKNYXKEV FP 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 284 N HA 0.000 nan 4.740 nan 0.000 0.220 284 N C 0.000 175.510 175.510 -0.001 0.000 1.280 284 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 284 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 287 E N 1.752 121.949 120.200 -0.006 0.000 2.358 287 E HA 0.014 4.365 4.350 0.002 0.000 0.195 287 E C 1.232 177.823 176.600 -0.015 0.000 1.010 287 E CA 1.014 57.409 56.400 -0.008 0.000 0.856 287 E CB 0.013 29.710 29.700 -0.005 0.000 0.795 287 E HN 0.062 nan 8.360 nan 0.000 0.504 288 V N 1.906 121.810 119.914 -0.017 0.000 2.379 288 V HA -0.108 4.013 4.120 0.002 0.000 0.245 288 V C 1.578 177.650 176.094 -0.037 0.000 1.044 288 V CA 1.766 64.053 62.300 -0.022 0.000 1.036 288 V CB -0.398 31.414 31.823 -0.019 0.000 0.664 288 V HN 0.493 nan 8.190 nan 0.000 0.453 289 T N -1.491 113.038 114.554 -0.042 0.000 2.753 289 T HA 0.402 4.754 4.350 0.002 0.000 0.297 289 T C 0.168 174.819 174.700 -0.082 0.000 0.981 289 T CA -0.449 61.609 62.100 -0.071 0.000 0.956 289 T CB 2.097 70.926 68.868 -0.065 0.000 0.936 289 T HN 0.193 nan 8.240 nan 0.000 0.463 290 Q N 3.606 123.340 119.800 -0.110 0.000 2.412 290 Q HA 0.374 4.715 4.340 0.002 0.000 0.203 290 Q C -0.135 175.749 176.000 -0.194 0.000 0.958 290 Q CA 0.108 55.851 55.803 -0.100 0.000 0.823 290 Q CB -0.012 28.688 28.738 -0.064 0.000 1.236 290 Q HN 0.878 nan 8.270 nan 0.000 0.580 291 L N 2.296 123.398 121.223 -0.201 0.000 2.619 291 L HA -0.115 4.226 4.340 0.002 0.000 0.533 291 L C -2.294 174.528 176.870 -0.080 0.000 1.002 291 L CA -0.347 54.323 54.840 -0.284 0.000 1.266 291 L CB -0.954 40.626 42.059 -0.799 0.000 1.549 291 L HN 0.385 nan 8.230 nan 0.000 0.778 292 P HA 0.006 nan 4.420 nan 0.000 0.266 292 P C -0.104 177.345 177.300 0.248 0.000 1.193 292 P CA 0.067 63.231 63.100 0.107 0.000 0.770 292 P CB 0.722 32.461 31.700 0.065 0.000 0.836 293 E N 3.484 123.793 120.200 0.181 0.000 2.392 293 E HA 0.098 4.449 4.350 0.002 0.000 0.264 293 E C -1.662 174.975 176.600 0.061 0.000 1.024 293 E CA -1.832 54.645 56.400 0.128 0.000 0.903 293 E CB -0.371 29.361 29.700 0.054 0.000 0.963 293 E HN 0.325 nan 8.360 nan 0.000 0.432 294 P HA -0.076 nan 4.420 nan 0.000 0.263 294 P C -1.058 176.227 177.300 -0.025 0.000 1.345 294 P CA 0.373 63.452 63.100 -0.036 0.000 1.119 294 P CB 0.107 31.733 31.700 -0.122 0.000 1.363 295 Q N 2.362 122.162 119.800 -0.001 0.000 2.377 295 Q HA 0.553 4.894 4.340 0.002 0.000 0.271 295 Q C -1.258 174.739 176.000 -0.004 0.000 1.077 295 Q CA -0.508 55.291 55.803 -0.005 0.000 0.820 295 Q CB 2.011 30.750 28.738 0.002 0.000 1.347 295 Q HN 0.213 nan 8.270 nan 0.000 0.444 296 T N 1.317 115.864 114.554 -0.011 0.000 2.933 296 T HA 0.581 4.932 4.350 0.002 0.000 0.305 296 T C -0.997 173.692 174.700 -0.019 0.000 1.092 296 T CA -0.494 61.598 62.100 -0.014 0.000 1.008 296 T CB 1.564 70.422 68.868 -0.017 0.000 1.102 296 T HN 0.760 nan 8.240 nan 0.000 0.469 297 A N 2.628 125.436 122.820 -0.021 0.000 2.540 297 A HA 0.520 4.841 4.320 0.002 0.000 0.239 297 A C 0.942 178.504 177.584 -0.037 0.000 1.061 297 A CA -0.233 51.788 52.037 -0.027 0.000 0.758 297 A CB -0.249 18.734 19.000 -0.029 0.000 0.991 297 A HN 0.993 nan 8.150 nan 0.000 0.502 298 S N 2.486 118.163 115.700 -0.038 0.000 2.681 298 S HA 0.444 4.916 4.470 0.002 0.000 0.270 298 S C 1.224 175.786 174.600 -0.065 0.000 1.209 298 S CA -0.529 57.645 58.200 -0.044 0.000 0.988 298 S CB 0.438 63.617 63.200 -0.035 0.000 1.006 298 S HN 0.590 nan 8.310 nan 0.000 0.558 299 L N 0.764 121.944 121.223 -0.072 0.000 1.971 299 L HA -0.192 4.149 4.340 0.002 0.000 0.215 299 L C 3.141 179.945 176.870 -0.111 0.000 1.072 299 L CA 2.002 56.778 54.840 -0.107 0.000 0.758 299 L CB -1.319 40.687 42.059 -0.089 0.000 0.889 299 L HN 0.980 nan 8.230 nan 0.000 0.433 300 A N 0.053 122.832 122.820 -0.067 0.000 1.884 300 A HA -0.297 4.024 4.320 0.002 0.000 0.219 300 A C 2.057 179.613 177.584 -0.047 0.000 1.197 300 A CA 2.303 54.313 52.037 -0.046 0.000 0.637 300 A CB -0.688 18.297 19.000 -0.025 0.000 0.827 300 A HN 0.571 nan 8.150 nan 0.000 0.450 301 E N -0.372 119.800 120.200 -0.047 0.000 2.110 301 E HA -0.139 4.212 4.350 0.002 0.000 0.193 301 E C 1.971 178.538 176.600 -0.055 0.000 0.988 301 E CA 1.205 57.583 56.400 -0.038 0.000 0.804 301 E CB -0.303 29.378 29.700 -0.032 0.000 0.745 301 E HN 0.663 nan 8.360 nan 0.000 0.458 302 L N 0.655 121.818 121.223 -0.100 0.000 2.072 302 L HA -0.163 4.179 4.340 0.002 0.000 0.205 302 L C 2.412 179.140 176.870 -0.238 0.000 1.079 302 L CA 1.049 55.796 54.840 -0.154 0.000 0.752 302 L CB -0.255 41.685 42.059 -0.198 0.000 0.906 302 L HN 0.081 nan 8.230 nan 0.000 0.436 303 Q N -0.652 118.984 119.800 -0.274 0.000 2.291 303 Q HA -0.091 4.250 4.340 0.002 0.000 0.205 303 Q C 0.553 176.603 176.000 0.084 0.000 0.970 303 Q CA 0.572 56.220 55.803 -0.258 0.000 0.876 303 Q CB 0.160 28.813 28.738 -0.141 0.000 0.935 303 Q HN 0.431 nan 8.270 nan 0.000 0.455 307 L N 1.451 122.715 121.223 0.069 0.000 2.129 307 L HA -0.142 4.199 4.340 0.002 0.000 0.212 307 L C 2.092 179.016 176.870 0.089 0.000 1.087 307 L CA 1.852 56.731 54.840 0.065 0.000 0.757 307 L CB -0.512 41.588 42.059 0.068 0.000 0.896 307 L HN 0.223 nan 8.230 nan 0.000 0.434 308 F N -0.618 119.324 119.950 -0.012 0.000 2.187 308 F HA -0.082 4.446 4.527 0.001 0.000 0.295 308 F C 2.173 177.961 175.800 -0.021 0.000 1.091 308 F CA 1.103 59.094 58.000 -0.016 0.000 1.308 308 F CB -0.175 38.818 39.000 -0.012 0.000 1.030 308 F HN -0.101 nan 8.300 nan 0.000 0.487 309 L N 0.615 121.858 121.223 0.034 0.000 2.191 309 L HA -0.242 4.099 4.340 0.002 0.000 0.212 309 L C 2.361 179.164 176.870 -0.111 0.000 1.103 309 L CA 1.829 56.639 54.840 -0.049 0.000 0.769 309 L CB -0.710 41.367 42.059 0.029 0.000 0.908 309 L HN 0.230 nan 8.230 nan 0.000 0.438 310 K N -0.166 120.178 120.400 -0.092 0.000 2.167 310 K HA -0.141 4.180 4.320 0.002 0.000 0.203 310 K C 2.064 178.576 176.600 -0.147 0.000 1.052 310 K CA 0.720 56.952 56.287 -0.092 0.000 0.956 310 K CB -0.404 32.065 32.500 -0.053 0.000 0.735 310 K HN 0.055 nan 8.250 nan 0.000 0.451 311 L N 1.894 122.991 121.223 -0.209 0.000 2.017 311 L HA -0.063 4.278 4.340 0.002 0.000 0.208 311 L C 1.989 178.660 176.870 -0.331 0.000 1.073 311 L CA 1.550 56.232 54.840 -0.262 0.000 0.745 311 L CB -0.423 41.442 42.059 -0.323 0.000 0.894 311 L HN 0.243 nan 8.230 nan 0.000 0.432 312 L N -0.635 120.338 121.223 -0.416 0.000 2.083 312 L HA -0.189 4.152 4.340 0.002 0.000 0.209 312 L C 2.607 179.338 176.870 -0.233 0.000 1.083 312 L CA 1.068 55.694 54.840 -0.357 0.000 0.752 312 L CB -0.801 41.059 42.059 -0.332 0.000 0.899 312 L HN 0.248 nan 8.230 nan 0.000 0.433 313 K N 0.388 120.683 120.400 -0.176 0.000 2.103 313 K HA -0.149 4.172 4.320 0.002 0.000 0.204 313 K C 1.939 178.470 176.600 -0.116 0.000 1.052 313 K CA 0.991 57.209 56.287 -0.116 0.000 0.945 313 K CB -0.214 32.237 32.500 -0.080 0.000 0.722 313 K HN 0.268 nan 8.250 nan 0.000 0.443 314 K N 1.534 121.852 120.400 -0.138 0.000 1.991 314 K HA -0.187 4.134 4.320 0.002 0.000 0.212 314 K C 2.082 178.594 176.600 -0.147 0.000 1.049 314 K CA 1.554 57.771 56.287 -0.117 0.000 0.932 314 K CB -0.004 32.426 32.500 -0.116 0.000 0.717 314 K HN 0.108 nan 8.250 nan 0.000 0.441 315 Q N 0.070 119.699 119.800 -0.284 0.000 2.152 315 Q HA -0.244 4.097 4.340 0.002 0.000 0.206 315 Q C 2.034 177.904 176.000 -0.217 0.000 0.985 315 Q CA 1.899 57.384 55.803 -0.531 0.000 0.863 315 Q CB -0.098 28.037 28.738 -1.005 0.000 0.904 315 Q HN 0.323 nan 8.270 nan 0.000 0.422 316 E N 0.766 120.881 120.200 -0.142 0.000 2.106 316 E HA -0.150 4.201 4.350 0.002 0.000 0.192 316 E C 1.636 178.234 176.600 -0.003 0.000 0.984 316 E CA 1.087 57.463 56.400 -0.041 0.000 0.806 316 E CB 0.137 29.810 29.700 -0.044 0.000 0.750 316 E HN 0.034 nan 8.360 nan 0.000 0.458 317 K N 0.645 121.033 120.400 -0.021 0.000 2.057 317 K HA -0.132 4.189 4.320 0.002 0.000 0.207 317 K C 2.061 178.678 176.600 0.027 0.000 1.049 317 K CA 1.404 57.691 56.287 0.001 0.000 0.931 317 K CB -0.258 32.235 32.500 -0.011 0.000 0.714 317 K HN 0.348 nan 8.250 nan 0.000 0.440 318 E N 0.643 120.870 120.200 0.045 0.000 2.085 318 E HA -0.142 4.209 4.350 0.002 0.000 0.194 318 E C 2.136 178.793 176.600 0.095 0.000 0.994 318 E CA 0.896 57.349 56.400 0.088 0.000 0.801 318 E CB -0.121 29.683 29.700 0.172 0.000 0.743 318 E HN 0.203 nan 8.360 nan 0.000 0.453 319 L N 0.786 122.082 121.223 0.122 0.000 2.093 319 L HA -0.163 4.178 4.340 0.002 0.000 0.208 319 L C 2.358 179.269 176.870 0.068 0.000 1.085 319 L CA 1.134 56.028 54.840 0.090 0.000 0.755 319 L CB -0.389 41.733 42.059 0.104 0.000 0.904 319 L HN 0.042 nan 8.230 nan 0.000 0.435 320 K N 0.259 120.694 120.400 0.058 0.000 2.097 320 K HA -0.179 4.142 4.320 0.002 0.000 0.206 320 K C 1.976 178.607 176.600 0.052 0.000 1.049 320 K CA 1.306 57.624 56.287 0.052 0.000 0.933 320 K CB -0.076 32.446 32.500 0.036 0.000 0.717 320 K HN 0.364 nan 8.250 nan 0.000 0.442 321 E N 0.968 121.196 120.200 0.047 0.000 2.051 321 E HA -0.171 4.180 4.350 0.002 0.000 0.192 321 E C 2.066 178.700 176.600 0.055 0.000 0.991 321 E CA 0.982 57.407 56.400 0.042 0.000 0.799 321 E CB -0.092 29.629 29.700 0.034 0.000 0.748 321 E HN 0.203 nan 8.360 nan 0.000 0.449 322 L N 0.968 122.229 121.223 0.064 0.000 2.042 322 L HA -0.232 4.109 4.340 0.002 0.000 0.210 322 L C 2.717 179.693 176.870 0.177 0.000 1.076 322 L CA 1.314 56.208 54.840 0.089 0.000 0.749 322 L CB -0.394 41.688 42.059 0.038 0.000 0.893 322 L HN 0.237 nan 8.230 nan 0.000 0.432 323 E N 0.485 120.785 120.200 0.167 0.000 2.031 323 E HA -0.248 4.104 4.350 0.002 0.000 0.193 323 E C 2.332 178.980 176.600 0.080 0.000 0.994 323 E CA 1.187 57.706 56.400 0.198 0.000 0.800 323 E CB 0.047 29.834 29.700 0.145 0.000 0.752 323 E HN 0.407 nan 8.360 nan 0.000 0.447 324 R N 0.539 121.071 120.500 0.054 0.000 2.080 324 R HA -0.137 4.204 4.340 0.002 0.000 0.236 324 R C 2.614 178.920 176.300 0.011 0.000 1.137 324 R CA 1.830 57.943 56.100 0.021 0.000 0.943 324 R CB -0.333 29.979 30.300 0.021 0.000 0.846 324 R HN 0.156 nan 8.270 nan 0.000 0.431 325 K N 0.014 120.433 120.400 0.031 0.000 2.063 325 K HA -0.127 4.194 4.320 0.002 0.000 0.208 325 K C 2.254 178.859 176.600 0.008 0.000 1.048 325 K CA 1.455 57.758 56.287 0.026 0.000 0.928 325 K CB -0.377 32.148 32.500 0.043 0.000 0.713 325 K HN 0.338 nan 8.250 nan 0.000 0.442 326 G N 0.836 109.648 108.800 0.020 0.000 2.433 326 G HA2 -0.307 3.654 3.960 0.002 0.000 0.216 326 G HA3 -0.307 3.654 3.960 0.002 0.000 0.216 326 G C 1.564 176.335 174.900 -0.216 0.000 1.186 326 G CA 1.072 46.095 45.100 -0.128 0.000 0.779 326 G HN 0.329 nan 8.290 nan 0.000 0.543 327 S N 0.241 115.829 115.700 -0.186 0.000 2.374 327 S HA -0.143 4.328 4.470 0.002 0.000 0.227 327 S C 2.448 176.997 174.600 -0.086 0.000 1.037 327 S CA 1.860 59.975 58.200 -0.143 0.000 1.024 327 S CB -0.227 62.920 63.200 -0.088 0.000 0.861 327 S HN 0.241 nan 8.310 nan 0.000 0.456 328 K N 0.836 121.203 120.400 -0.054 0.000 2.097 328 K HA 0.015 4.337 4.320 0.002 0.000 0.206 328 K C 2.295 178.874 176.600 -0.034 0.000 1.049 328 K CA 1.022 57.290 56.287 -0.032 0.000 0.933 328 K CB -0.583 31.908 32.500 -0.015 0.000 0.717 328 K HN 0.235 nan 8.250 nan 0.000 0.442 329 R N 1.563 122.038 120.500 -0.041 0.000 2.081 329 R HA -0.058 4.283 4.340 0.002 0.000 0.235 329 R C 2.281 178.557 176.300 -0.041 0.000 1.131 329 R CA 1.491 57.572 56.100 -0.031 0.000 0.960 329 R CB -0.327 29.960 30.300 -0.023 0.000 0.856 329 R HN 0.187 nan 8.270 nan 0.000 0.436 330 R N 0.332 120.787 120.500 -0.075 0.000 2.081 330 R HA -0.178 4.163 4.340 0.002 0.000 0.235 330 R C 2.109 178.373 176.300 -0.060 0.000 1.131 330 R CA 2.064 58.117 56.100 -0.078 0.000 0.960 330 R CB -0.312 29.920 30.300 -0.114 0.000 0.856 330 R HN 0.473 nan 8.270 nan 0.000 0.436 331 E N 0.404 120.576 120.200 -0.048 0.000 2.077 331 E HA -0.273 4.078 4.350 0.002 0.000 0.193 331 E C 1.845 178.438 176.600 -0.012 0.000 0.989 331 E CA 1.577 57.961 56.400 -0.026 0.000 0.800 331 E CB -0.152 29.539 29.700 -0.015 0.000 0.746 331 E HN 0.513 nan 8.360 nan 0.000 0.452 332 E N 0.070 120.264 120.200 -0.011 0.000 2.110 332 E HA -0.205 4.146 4.350 0.002 0.000 0.193 332 E C 2.220 178.825 176.600 0.008 0.000 0.988 332 E CA 0.977 57.376 56.400 -0.001 0.000 0.804 332 E CB -0.071 29.627 29.700 -0.004 0.000 0.745 332 E HN 0.331 nan 8.360 nan 0.000 0.458 333 L N 0.851 122.079 121.223 0.008 0.000 2.056 333 L HA -0.136 4.205 4.340 0.002 0.000 0.207 333 L C 2.111 179.027 176.870 0.076 0.000 1.078 333 L CA 1.490 56.357 54.840 0.046 0.000 0.749 333 L CB -0.408 41.673 42.059 0.036 0.000 0.901 333 L HN 0.203 nan 8.230 nan 0.000 0.433 334 L N -0.981 120.227 121.223 -0.025 0.000 2.017 334 L HA -0.224 4.117 4.340 0.002 0.000 0.208 334 L C 2.657 179.563 176.870 0.060 0.000 1.073 334 L CA 1.465 56.230 54.840 -0.125 0.000 0.745 334 L CB -0.757 41.159 42.059 -0.239 0.000 0.894 334 L HN 0.340 nan 8.230 nan 0.000 0.432 335 Q N 0.931 120.768 119.800 0.063 0.000 2.152 335 Q HA -0.271 4.070 4.340 0.002 0.000 0.206 335 Q C 2.080 178.123 176.000 0.071 0.000 0.985 335 Q CA 1.896 57.751 55.803 0.086 0.000 0.863 335 Q CB -0.246 28.520 28.738 0.046 0.000 0.904 335 Q HN 0.319 nan 8.270 nan 0.000 0.422 336 K N -1.279 119.141 120.400 0.032 0.000 2.063 336 K HA -0.206 4.115 4.320 0.002 0.000 0.208 336 K C 1.657 178.169 176.600 -0.146 0.000 1.048 336 K CA 1.579 57.823 56.287 -0.071 0.000 0.928 336 K CB -0.286 32.141 32.500 -0.122 0.000 0.713 336 K HN 0.319 nan 8.250 nan 0.000 0.442 337 Y N 0.992 121.277 120.300 -0.025 0.000 2.395 337 Y HA -0.043 4.509 4.550 0.002 0.000 0.293 337 Y C 2.554 178.524 175.900 0.116 0.000 1.123 337 Y CA 1.101 59.156 58.100 -0.074 0.000 1.227 337 Y CB 0.006 38.448 38.460 -0.030 0.000 1.012 337 Y HN 0.087 nan 8.280 nan 0.000 0.552 338 S N -0.506 115.433 115.700 0.398 0.000 2.420 338 S HA -0.183 4.288 4.470 0.002 0.000 0.237 338 S C 2.137 176.828 174.600 0.151 0.000 1.023 338 S CA 1.407 59.806 58.200 0.331 0.000 0.991 338 S CB -0.568 62.773 63.200 0.235 0.000 0.792 338 S HN 0.232 nan 8.310 nan 0.000 0.488 339 V N 1.662 121.612 119.914 0.060 0.000 2.302 339 V HA -0.080 4.041 4.120 0.002 0.000 0.243 339 V C 2.153 178.221 176.094 -0.043 0.000 1.036 339 V CA 1.356 63.651 62.300 -0.008 0.000 1.020 339 V CB -0.678 31.114 31.823 -0.051 0.000 0.657 339 V HN 0.400 nan 8.190 nan 0.000 0.453 340 L N -0.950 120.185 121.223 -0.147 0.000 2.012 340 L HA -0.173 4.169 4.340 0.002 0.000 0.210 340 L C 2.363 179.167 176.870 -0.111 0.000 1.073 340 L CA 1.821 56.533 54.840 -0.213 0.000 0.748 340 L CB -0.681 41.113 42.059 -0.442 0.000 0.891 340 L HN 0.247 nan 8.230 nan 0.000 0.431 341 F N -0.462 119.543 119.950 0.093 0.000 2.583 341 F HA -0.157 4.370 4.527 0.001 0.000 0.297 341 F C 1.928 177.699 175.800 -0.049 0.000 1.131 341 F CA 0.446 58.476 58.000 0.050 0.000 1.467 341 F CB -0.140 38.846 39.000 -0.024 0.000 1.097 341 F HN 0.071 nan 8.300 nan 0.000 0.586 342 L N -1.084 120.198 121.223 0.100 0.000 2.590 342 L HA 0.107 4.448 4.340 0.002 0.000 0.227 342 L C 0.656 177.549 176.870 0.039 0.000 1.099 342 L CA 0.077 54.938 54.840 0.036 0.000 0.872 342 L CB -0.050 42.015 42.059 0.009 0.000 1.088 342 L HN -0.055 nan 8.230 nan 0.000 0.479 343 E N 2.327 122.554 120.200 0.045 0.000 2.366 343 E HA 0.145 4.496 4.350 0.002 0.000 0.266 343 E C -2.052 174.588 176.600 0.067 0.000 1.051 343 E CA -1.793 54.635 56.400 0.046 0.000 0.884 343 E CB 0.260 29.980 29.700 0.033 0.000 1.006 343 E HN 0.006 nan 8.360 nan 0.000 0.417 344 P HA 0.042 nan 4.420 nan 0.000 0.271 344 P C -0.696 176.641 177.300 0.060 0.000 1.216 344 P CA -0.075 63.035 63.100 0.018 0.000 0.776 344 P CB 0.761 32.443 31.700 -0.030 0.000 0.881 345 V N 4.404 124.320 119.914 0.003 0.000 2.435 345 V HA 0.192 4.313 4.120 0.002 0.000 0.290 345 V C -0.284 175.785 176.094 -0.041 0.000 1.030 345 V CA -0.566 61.780 62.300 0.077 0.000 0.881 345 V CB 0.692 32.568 31.823 0.088 0.000 0.983 345 V HN 0.384 nan 8.190 nan 0.000 0.445 346 Y N 5.141 125.460 120.300 0.031 0.000 2.336 346 Y HA 0.389 4.940 4.550 0.002 0.000 0.335 346 Y C -1.724 174.192 175.900 0.026 0.000 1.046 346 Y CA -2.579 55.536 58.100 0.025 0.000 1.198 346 Y CB 0.400 38.871 38.460 0.018 0.000 1.182 346 Y HN 0.511 nan 8.280 nan 0.000 0.502 347 P HA 0.074 nan 4.420 nan 0.000 0.266 347 P C -0.494 176.848 177.300 0.071 0.000 1.180 347 P CA 0.477 63.611 63.100 0.057 0.000 0.765 347 P CB 0.634 32.350 31.700 0.028 0.000 0.806 348 R N 0.362 120.893 120.500 0.051 0.000 2.835 348 R HA 0.568 4.909 4.340 0.002 0.000 0.271 348 R C -0.400 175.919 176.300 0.033 0.000 1.013 348 R CA -1.025 55.102 56.100 0.044 0.000 0.876 348 R CB 0.510 30.840 30.300 0.049 0.000 1.348 348 R HN 0.518 nan 8.270 nan 0.000 0.453 349 G N 0.227 109.044 108.800 0.028 0.000 2.448 349 G HA2 0.459 4.420 3.960 0.002 0.000 0.285 349 G HA3 0.459 4.420 3.960 0.002 0.000 0.285 349 G C 0.402 175.315 174.900 0.023 0.000 1.176 349 G CA -0.191 44.921 45.100 0.021 0.000 0.852 349 G HN 0.831 nan 8.290 nan 0.000 0.530 350 L N 0.023 121.257 121.223 0.019 0.000 4.040 350 L HA -0.222 4.119 4.340 0.002 0.000 0.410 350 L C 1.081 177.967 176.870 0.027 0.000 1.187 350 L CA 0.902 55.754 54.840 0.019 0.000 0.956 350 L CB -0.865 41.206 42.059 0.020 0.000 2.022 350 L HN 0.735 nan 8.230 nan 0.000 0.897 351 D N 0.010 120.426 120.400 0.028 0.000 2.420 351 D HA -0.123 4.518 4.640 0.002 0.000 0.233 351 D C 1.382 177.706 176.300 0.041 0.000 1.017 351 D CA 1.066 55.088 54.000 0.037 0.000 0.951 351 D CB 0.125 40.945 40.800 0.033 0.000 0.877 351 D HN 0.445 nan 8.370 nan 0.000 0.528 352 S N -0.104 115.616 115.700 0.033 0.000 3.033 352 S HA -0.050 4.421 4.470 0.002 0.000 0.258 352 S C 1.084 175.718 174.600 0.056 0.000 1.207 352 S CA -0.389 57.831 58.200 0.033 0.000 1.248 352 S CB -0.549 62.658 63.200 0.012 0.000 0.932 352 S HN 0.414 nan 8.310 nan 0.000 0.472 353 Q N -0.288 119.555 119.800 0.072 0.000 2.408 353 Q HA 0.076 4.417 4.340 0.002 0.000 0.214 353 Q C 0.813 176.894 176.000 0.135 0.000 0.957 353 Q CA 0.232 56.089 55.803 0.091 0.000 0.965 353 Q CB -0.140 28.649 28.738 0.084 0.000 0.991 353 Q HN 0.497 nan 8.270 nan 0.000 0.505 354 V N -0.526 119.475 119.914 0.146 0.000 3.085 354 V HA -0.086 4.035 4.120 0.002 0.000 0.245 354 V C 1.782 178.014 176.094 0.230 0.000 1.114 354 V CA 0.663 63.106 62.300 0.238 0.000 1.108 354 V CB 0.891 32.827 31.823 0.188 0.000 0.798 354 V HN 0.376 nan 8.190 nan 0.000 0.471 355 V N 0.049 120.031 119.914 0.114 0.000 2.719 355 V HA -0.097 4.025 4.120 0.002 0.000 0.252 355 V C 2.502 178.662 176.094 0.110 0.000 1.065 355 V CA 1.609 63.955 62.300 0.077 0.000 1.086 355 V CB -0.082 31.754 31.823 0.021 0.000 0.700 355 V HN 0.546 nan 8.190 nan 0.000 0.467 356 E N 0.414 120.683 120.200 0.116 0.000 2.012 356 E HA -0.238 4.113 4.350 0.002 0.000 0.197 356 E C 2.224 178.910 176.600 0.143 0.000 1.007 356 E CA 1.911 58.375 56.400 0.106 0.000 0.816 356 E CB -0.629 29.130 29.700 0.097 0.000 0.762 356 E HN 0.548 nan 8.360 nan 0.000 0.451 357 L N 0.954 122.303 121.223 0.210 0.000 2.051 357 L HA -0.266 4.076 4.340 0.002 0.000 0.214 357 L C 2.776 179.799 176.870 0.254 0.000 1.076 357 L CA 1.621 56.616 54.840 0.257 0.000 0.758 357 L CB -0.575 41.637 42.059 0.254 0.000 0.890 357 L HN 0.180 nan 8.230 nan 0.000 0.433 358 K N 0.521 121.123 120.400 0.337 0.000 2.020 358 K HA -0.239 4.082 4.320 0.002 0.000 0.212 358 K C 1.932 178.570 176.600 0.063 0.000 1.050 358 K CA 1.976 58.401 56.287 0.231 0.000 0.929 358 K CB -0.072 32.512 32.500 0.140 0.000 0.714 358 K HN 0.365 nan 8.250 nan 0.000 0.443 359 E N -0.011 120.221 120.200 0.053 0.000 2.085 359 E HA -0.233 4.118 4.350 0.002 0.000 0.194 359 E C 2.312 178.900 176.600 -0.020 0.000 0.994 359 E CA 1.096 57.502 56.400 0.009 0.000 0.801 359 E CB -0.121 29.591 29.700 0.020 0.000 0.743 359 E HN 0.281 nan 8.360 nan 0.000 0.453 360 R N 0.595 121.102 120.500 0.012 0.000 2.081 360 R HA -0.165 4.176 4.340 0.002 0.000 0.235 360 R C 2.491 178.745 176.300 -0.078 0.000 1.131 360 R CA 0.970 57.084 56.100 0.023 0.000 0.960 360 R CB -0.232 30.149 30.300 0.136 0.000 0.856 360 R HN 0.125 nan 8.270 nan 0.000 0.436 361 L N 1.590 122.620 121.223 -0.321 0.000 1.994 361 L HA -0.084 4.257 4.340 0.002 0.000 0.208 361 L C 0.365 177.073 176.870 -0.271 0.000 1.071 361 L CA 1.651 56.113 54.840 -0.630 0.000 0.745 361 L CB -0.644 40.871 42.059 -0.907 0.000 0.892 361 L HN 0.133 nan 8.230 nan 0.000 0.431 365 L N 1.770 122.966 121.223 -0.046 0.000 2.046 365 L HA -0.101 4.240 4.340 0.002 0.000 0.208 365 L C 2.355 179.231 176.870 0.010 0.000 1.077 365 L CA 0.960 55.783 54.840 -0.028 0.000 0.747 365 L CB -0.242 41.777 42.059 -0.066 0.000 0.896 365 L HN 0.188 nan 8.230 nan 0.000 0.432 366 I N -0.455 120.102 120.570 -0.021 0.000 2.142 366 I HA -0.321 3.850 4.170 0.002 0.000 0.240 366 I C 2.455 178.649 176.117 0.128 0.000 1.078 366 I CA 1.807 63.119 61.300 0.020 0.000 1.343 366 I CB -1.434 36.539 38.000 -0.044 0.000 1.046 366 I HN 0.377 nan 8.210 nan 0.000 0.405 367 H N -0.026 119.072 119.070 0.046 0.000 2.319 367 H HA -0.235 4.322 4.556 0.001 0.000 0.297 367 H C 2.173 177.543 175.328 0.069 0.000 1.097 367 H CA 1.354 57.436 56.048 0.056 0.000 1.285 367 H CB 0.036 29.826 29.762 0.046 0.000 1.368 367 H HN 0.158 nan 8.280 nan 0.000 0.495 368 L N 0.701 122.036 121.223 0.187 0.000 2.056 368 L HA -0.026 4.315 4.340 0.002 0.000 0.207 368 L C 2.522 179.481 176.870 0.148 0.000 1.078 368 L CA 1.857 56.773 54.840 0.126 0.000 0.749 368 L CB -0.949 41.148 42.059 0.063 0.000 0.901 368 L HN 0.242 nan 8.230 nan 0.000 0.433 369 G N -0.894 107.994 108.800 0.148 0.000 2.446 369 G HA2 -0.280 3.681 3.960 0.002 0.000 0.217 369 G HA3 -0.280 3.681 3.960 0.002 0.000 0.217 369 G C 1.344 176.444 174.900 0.333 0.000 1.168 369 G CA 0.968 46.204 45.100 0.226 0.000 0.771 369 G HN 0.560 nan 8.290 nan 0.000 0.551 370 E N 0.154 120.509 120.200 0.258 0.000 2.000 370 E HA -0.170 4.181 4.350 0.002 0.000 0.199 370 E C 2.342 179.101 176.600 0.265 0.000 1.011 370 E CA 1.044 57.604 56.400 0.267 0.000 0.836 370 E CB -0.356 29.472 29.700 0.212 0.000 0.778 370 E HN 0.476 nan 8.360 nan 0.000 0.462 371 E N 0.804 121.113 120.200 0.182 0.000 2.108 371 E HA -0.307 4.044 4.350 0.002 0.000 0.203 371 E C 2.039 178.710 176.600 0.117 0.000 1.022 371 E CA 1.617 58.090 56.400 0.122 0.000 0.823 371 E CB -0.395 29.360 29.700 0.093 0.000 0.744 371 E HN 0.331 nan 8.360 nan 0.000 0.456 372 Y N 1.903 122.204 120.300 0.001 0.000 2.014 372 Y HA -0.294 4.257 4.550 0.001 0.000 0.270 372 Y C 2.563 178.406 175.900 -0.095 0.000 1.145 372 Y CA 2.625 60.662 58.100 -0.105 0.000 1.106 372 Y CB -1.027 37.290 38.460 -0.239 0.000 0.968 372 Y HN 0.239 nan 8.280 nan 0.000 0.484 373 H N -0.805 118.223 119.070 -0.070 0.000 2.422 373 H HA -0.147 4.411 4.556 0.003 0.000 0.298 373 H C 1.915 177.306 175.328 0.106 0.000 1.098 373 H CA 1.675 57.690 56.048 -0.056 0.000 1.315 373 H CB -0.532 29.308 29.762 0.129 0.000 1.382 373 H HN 0.483 nan 8.280 nan 0.000 0.523 374 D N 0.238 120.784 120.400 0.242 0.000 2.097 374 D HA -0.095 4.546 4.640 0.002 0.000 0.195 374 D C 2.506 178.731 176.300 -0.124 0.000 0.989 374 D CA 1.347 55.315 54.000 -0.053 0.000 0.827 374 D CB -0.460 40.310 40.800 -0.049 0.000 0.966 374 D HN 0.361 nan 8.370 nan 0.000 0.456 375 G N 0.938 109.671 108.800 -0.112 0.000 2.491 375 G HA2 -0.242 3.719 3.960 0.002 0.000 0.218 375 G HA3 -0.242 3.719 3.960 0.002 0.000 0.218 375 G C 1.640 176.433 174.900 -0.178 0.000 1.180 375 G CA 0.865 45.882 45.100 -0.138 0.000 0.774 375 G HN 0.285 nan 8.290 nan 0.000 0.562 376 I N 0.795 121.217 120.570 -0.247 0.000 2.208 376 I HA -0.131 4.040 4.170 0.002 0.000 0.245 376 I C 2.726 178.757 176.117 -0.143 0.000 1.097 376 I CA 1.052 62.220 61.300 -0.219 0.000 1.363 376 I CB -0.896 36.944 38.000 -0.266 0.000 1.051 376 I HN 0.169 nan 8.210 nan 0.000 0.413 377 R N 1.427 121.862 120.500 -0.109 0.000 2.080 377 R HA -0.165 4.176 4.340 0.002 0.000 0.236 377 R C 2.371 178.586 176.300 -0.142 0.000 1.137 377 R CA 1.596 57.632 56.100 -0.106 0.000 0.943 377 R CB -0.267 29.919 30.300 -0.190 0.000 0.846 377 R HN 0.357 nan 8.270 nan 0.000 0.431 378 R N -0.292 120.112 120.500 -0.161 0.000 2.096 378 R HA -0.113 4.228 4.340 0.002 0.000 0.235 378 R C 2.410 178.610 176.300 -0.167 0.000 1.127 378 R CA 1.345 57.357 56.100 -0.146 0.000 0.968 378 R CB -0.339 29.882 30.300 -0.131 0.000 0.861 378 R HN 0.039 nan 8.270 nan 0.000 0.440 379 R N 1.599 121.974 120.500 -0.208 0.000 2.081 379 R HA -0.085 4.256 4.340 0.002 0.000 0.235 379 R C 1.781 177.795 176.300 -0.478 0.000 1.131 379 R CA 1.591 57.489 56.100 -0.337 0.000 0.960 379 R CB -0.174 29.928 30.300 -0.329 0.000 0.856 379 R HN -0.040 nan 8.270 nan 0.000 0.436 380 K N 0.912 121.137 120.400 -0.291 0.000 2.063 380 K HA -0.129 4.192 4.320 0.002 0.000 0.208 380 K C 1.908 178.459 176.600 -0.080 0.000 1.048 380 K CA 1.660 57.853 56.287 -0.156 0.000 0.928 380 K CB -0.168 32.305 32.500 -0.046 0.000 0.713 380 K HN 0.462 nan 8.250 nan 0.000 0.442 381 E N 0.650 120.795 120.200 -0.091 0.000 2.106 381 E HA -0.214 4.137 4.350 0.002 0.000 0.192 381 E C 2.138 178.717 176.600 -0.034 0.000 0.984 381 E CA 0.858 57.229 56.400 -0.048 0.000 0.806 381 E CB 0.026 29.690 29.700 -0.060 0.000 0.750 381 E HN 0.223 nan 8.360 nan 0.000 0.458 382 Q N 0.587 120.340 119.800 -0.079 0.000 2.016 382 Q HA -0.178 4.163 4.340 0.002 0.000 0.200 382 Q C 1.943 177.976 176.000 0.056 0.000 0.978 382 Q CA 1.585 57.365 55.803 -0.038 0.000 0.833 382 Q CB -0.287 28.400 28.738 -0.085 0.000 0.895 382 Q HN 0.322 nan 8.270 nan 0.000 0.427 383 H N -0.003 119.058 119.070 -0.015 0.000 2.321 383 H HA -0.132 4.426 4.556 0.002 0.000 0.295 383 H C 1.838 177.168 175.328 0.003 0.000 1.102 383 H CA 1.732 57.770 56.048 -0.016 0.000 1.266 383 H CB -0.969 28.779 29.762 -0.024 0.000 1.363 383 H HN 0.455 nan 8.280 nan 0.000 0.492 384 A N 0.223 123.130 122.820 0.145 0.000 1.917 384 A HA -0.233 4.088 4.320 0.002 0.000 0.219 384 A C 2.655 180.290 177.584 0.086 0.000 1.182 384 A CA 2.506 54.603 52.037 0.100 0.000 0.633 384 A CB -1.056 17.983 19.000 0.065 0.000 0.819 384 A HN 0.498 nan 8.150 nan 0.000 0.448 385 T N 0.169 114.763 114.554 0.067 0.000 2.674 385 T HA -0.156 4.195 4.350 0.002 0.000 0.265 385 T C 1.752 176.492 174.700 0.066 0.000 1.039 385 T CA 1.737 63.869 62.100 0.053 0.000 1.150 385 T CB -0.359 68.529 68.868 0.034 0.000 0.864 385 T HN 0.723 nan 8.240 nan 0.000 0.427 386 E N 1.323 121.568 120.200 0.075 0.000 2.085 386 E HA -0.186 4.166 4.350 0.002 0.000 0.194 386 E C 2.478 179.136 176.600 0.095 0.000 0.994 386 E CA 1.041 57.483 56.400 0.069 0.000 0.801 386 E CB -0.238 29.497 29.700 0.058 0.000 0.743 386 E HN 0.583 nan 8.360 nan 0.000 0.453 387 Q N 0.241 120.114 119.800 0.121 0.000 2.124 387 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 387 Q C 2.217 178.381 176.000 0.274 0.000 0.977 387 Q CA 1.597 57.560 55.803 0.266 0.000 0.850 387 Q CB -0.152 28.756 28.738 0.282 0.000 0.901 387 Q HN 0.227 nan 8.270 nan 0.000 0.429 388 T N 0.839 115.480 114.554 0.146 0.000 2.777 388 T HA -0.116 4.235 4.350 0.002 0.000 0.266 388 T C 1.911 176.654 174.700 0.072 0.000 1.040 388 T CA 1.121 63.273 62.100 0.086 0.000 1.141 388 T CB -0.266 68.635 68.868 0.055 0.000 0.868 388 T HN 0.408 nan 8.240 nan 0.000 0.444 389 A N 1.781 124.646 122.820 0.074 0.000 1.851 389 A HA -0.167 4.154 4.320 0.002 0.000 0.216 389 A C 2.193 179.820 177.584 0.072 0.000 1.195 389 A CA 2.163 54.235 52.037 0.058 0.000 0.622 389 A CB -0.627 18.404 19.000 0.052 0.000 0.831 389 A HN 0.344 nan 8.150 nan 0.000 0.444 390 K N -0.120 120.348 120.400 0.114 0.000 1.991 390 K HA -0.060 4.261 4.320 0.002 0.000 0.212 390 K C 1.762 178.440 176.600 0.129 0.000 1.049 390 K CA 1.845 58.220 56.287 0.146 0.000 0.932 390 K CB -0.622 32.019 32.500 0.235 0.000 0.717 390 K HN 0.479 nan 8.250 nan 0.000 0.441 391 I N 0.183 120.825 120.570 0.120 0.000 2.286 391 I HA -0.285 3.886 4.170 0.002 0.000 0.248 391 I C 1.479 177.570 176.117 -0.044 0.000 1.115 391 I CA 1.478 62.738 61.300 -0.066 0.000 1.392 391 I CB -0.129 37.717 38.000 -0.256 0.000 1.065 391 I HN 0.280 nan 8.210 nan 0.000 0.418 392 T N -0.118 114.432 114.554 -0.006 0.000 2.821 392 T HA -0.230 4.121 4.350 0.002 0.000 0.267 392 T C 1.727 176.425 174.700 -0.002 0.000 1.046 392 T CA 1.496 63.591 62.100 -0.008 0.000 1.139 392 T CB -0.140 68.730 68.868 0.005 0.000 0.871 392 T HN 0.468 nan 8.240 nan 0.000 0.454 393 E N 0.786 120.994 120.200 0.013 0.000 2.028 393 E HA -0.086 4.265 4.350 0.002 0.000 0.191 393 E C 2.126 178.731 176.600 0.008 0.000 0.988 393 E CA 0.860 57.269 56.400 0.015 0.000 0.799 393 E CB -0.205 29.512 29.700 0.028 0.000 0.755 393 E HN 0.427 nan 8.360 nan 0.000 0.447 394 L N 0.423 121.652 121.223 0.009 0.000 2.187 394 L HA -0.168 4.174 4.340 0.002 0.000 0.213 394 L C 2.575 179.435 176.870 -0.017 0.000 1.100 394 L CA 1.075 55.915 54.840 0.000 0.000 0.765 394 L CB -0.391 41.667 42.059 -0.002 0.000 0.904 394 L HN 0.227 nan 8.230 nan 0.000 0.437 395 A N -0.302 122.502 122.820 -0.027 0.000 1.935 395 A HA -0.115 4.206 4.320 0.002 0.000 0.214 395 A C 2.430 180.004 177.584 -0.017 0.000 1.178 395 A CA 0.706 52.725 52.037 -0.030 0.000 0.640 395 A CB -0.350 18.624 19.000 -0.043 0.000 0.825 395 A HN 0.267 nan 8.150 nan 0.000 0.447 396 R N -0.047 120.446 120.500 -0.010 0.000 2.148 396 R HA -0.135 4.206 4.340 0.002 0.000 0.227 396 R C 2.059 178.357 176.300 -0.002 0.000 1.103 396 R CA 1.522 57.619 56.100 -0.005 0.000 0.983 396 R CB -0.135 30.165 30.300 -0.001 0.000 0.874 396 R HN 0.756 nan 8.270 nan 0.000 0.451 397 E N 0.662 120.861 120.200 -0.001 0.000 2.028 397 E HA -0.199 4.152 4.350 0.002 0.000 0.191 397 E C 1.542 178.142 176.600 -0.000 0.000 0.988 397 E CA 1.239 57.640 56.400 0.001 0.000 0.799 397 E CB 0.146 29.848 29.700 0.003 0.000 0.755 397 E HN 0.228 nan 8.360 nan 0.000 0.447 398 K N 0.166 120.564 120.400 -0.003 0.000 2.057 398 K HA -0.189 4.132 4.320 0.002 0.000 0.207 398 K C 2.397 178.996 176.600 -0.002 0.000 1.049 398 K CA 1.680 57.965 56.287 -0.004 0.000 0.931 398 K CB -0.128 32.367 32.500 -0.009 0.000 0.714 398 K HN 0.211 nan 8.250 nan 0.000 0.440 399 Q N 0.338 120.135 119.800 -0.004 0.000 2.181 399 Q HA -0.143 4.198 4.340 0.002 0.000 0.205 399 Q C 2.016 178.018 176.000 0.002 0.000 0.980 399 Q CA 0.951 56.753 55.803 -0.001 0.000 0.862 399 Q CB -0.002 28.734 28.738 -0.004 0.000 0.905 399 Q HN 0.268 nan 8.270 nan 0.000 0.429 400 I N 0.371 120.943 120.570 0.002 0.000 2.202 400 I HA -0.219 3.953 4.170 0.002 0.000 0.242 400 I C 2.318 178.438 176.117 0.005 0.000 1.091 400 I CA 1.302 62.605 61.300 0.004 0.000 1.368 400 I CB -1.601 36.401 38.000 0.003 0.000 1.058 400 I HN 0.133 nan 8.210 nan 0.000 0.410 401 A N 0.757 123.580 122.820 0.004 0.000 1.877 401 A HA -0.227 4.094 4.320 0.002 0.000 0.216 401 A C 2.269 179.858 177.584 0.008 0.000 1.186 401 A CA 1.763 53.803 52.037 0.005 0.000 0.620 401 A CB -0.740 18.263 19.000 0.004 0.000 0.822 401 A HN 0.445 nan 8.150 nan 0.000 0.443 402 E N -0.203 120.002 120.200 0.009 0.000 2.049 402 E HA -0.215 4.136 4.350 0.002 0.000 0.198 402 E C 1.968 178.579 176.600 0.018 0.000 1.007 402 E CA 1.559 57.968 56.400 0.014 0.000 0.809 402 E CB -0.340 29.367 29.700 0.012 0.000 0.749 402 E HN 0.617 nan 8.360 nan 0.000 0.450 403 L N 0.636 121.868 121.223 0.016 0.000 2.046 403 L HA -0.208 4.133 4.340 0.002 0.000 0.208 403 L C 2.603 179.482 176.870 0.014 0.000 1.077 403 L CA 1.257 56.108 54.840 0.017 0.000 0.747 403 L CB -0.290 41.778 42.059 0.014 0.000 0.896 403 L HN 0.070 nan 8.230 nan 0.000 0.432 404 K N 0.117 120.522 120.400 0.009 0.000 2.057 404 K HA -0.167 4.154 4.320 0.002 0.000 0.206 404 K C 2.149 178.752 176.600 0.005 0.000 1.050 404 K CA 1.213 57.504 56.287 0.006 0.000 0.935 404 K CB -0.080 32.423 32.500 0.004 0.000 0.715 404 K HN 0.257 nan 8.250 nan 0.000 0.439 405 A N 1.385 124.210 122.820 0.007 0.000 1.908 405 A HA -0.186 4.135 4.320 0.002 0.000 0.218 405 A C 2.045 179.632 177.584 0.005 0.000 1.181 405 A CA 1.533 53.574 52.037 0.006 0.000 0.627 405 A CB -0.676 18.330 19.000 0.010 0.000 0.818 405 A HN 0.398 nan 8.150 nan 0.000 0.445 406 L N -0.166 121.065 121.223 0.012 0.000 1.994 406 L HA -0.149 4.192 4.340 0.002 0.000 0.208 406 L C 2.242 179.107 176.870 -0.008 0.000 1.071 406 L CA 2.448 57.294 54.840 0.010 0.000 0.745 406 L CB -0.649 41.432 42.059 0.037 0.000 0.892 406 L HN 0.374 nan 8.230 nan 0.000 0.431 407 K N -0.290 120.108 120.400 -0.002 0.000 2.009 407 K HA -0.209 4.112 4.320 0.002 0.000 0.210 407 K C 1.952 178.543 176.600 -0.015 0.000 1.049 407 K CA 2.129 58.411 56.287 -0.008 0.000 0.929 407 K CB -0.355 32.143 32.500 -0.002 0.000 0.714 407 K HN 0.465 nan 8.250 nan 0.000 0.440 408 E N 0.497 120.691 120.200 -0.011 0.000 2.118 408 E HA -0.203 4.148 4.350 0.002 0.000 0.195 408 E C 2.158 178.747 176.600 -0.019 0.000 0.992 408 E CA 1.246 57.639 56.400 -0.012 0.000 0.804 408 E CB -0.130 29.566 29.700 -0.007 0.000 0.741 408 E HN 0.197 nan 8.360 nan 0.000 0.458 409 S N 0.363 116.049 115.700 -0.023 0.000 2.382 409 S HA -0.179 4.292 4.470 0.002 0.000 0.228 409 S C 2.132 176.703 174.600 -0.048 0.000 1.027 409 S CA 1.512 59.692 58.200 -0.034 0.000 0.991 409 S CB -0.161 63.016 63.200 -0.040 0.000 0.823 409 S HN 0.204 nan 8.310 nan 0.000 0.469 410 S N 0.427 116.096 115.700 -0.052 0.000 2.368 410 S HA -0.076 4.396 4.470 0.002 0.000 0.224 410 S C 1.904 176.479 174.600 -0.042 0.000 1.029 410 S CA 1.209 59.373 58.200 -0.059 0.000 0.988 410 S CB -0.508 62.660 63.200 -0.054 0.000 0.838 410 S HN 0.546 nan 8.310 nan 0.000 0.462 411 E N 1.140 121.322 120.200 -0.030 0.000 2.047 411 E HA -0.013 4.338 4.350 0.002 0.000 0.191 411 E C 2.451 179.039 176.600 -0.021 0.000 0.987 411 E CA 0.983 57.370 56.400 -0.022 0.000 0.799 411 E CB -0.803 28.887 29.700 -0.015 0.000 0.752 411 E HN 0.471 nan 8.360 nan 0.000 0.449 412 S N 1.414 117.101 115.700 -0.020 0.000 2.365 412 S HA -0.186 4.285 4.470 0.002 0.000 0.225 412 S C 1.770 176.358 174.600 -0.020 0.000 1.039 412 S CA 1.378 59.568 58.200 -0.017 0.000 1.033 412 S CB -0.457 62.733 63.200 -0.017 0.000 0.887 412 S HN 0.342 nan 8.310 nan 0.000 0.447 413 N N 1.033 119.716 118.700 -0.029 0.000 2.007 413 N HA -0.131 4.610 4.740 0.002 0.000 0.197 413 N C 1.741 177.236 175.510 -0.025 0.000 1.050 413 N CA 1.676 54.707 53.050 -0.031 0.000 0.856 413 N CB -0.456 38.002 38.487 -0.047 0.000 1.050 413 N HN 0.278 nan 8.380 nan 0.000 0.423 414 I N 1.482 122.036 120.570 -0.027 0.000 2.093 414 I HA -0.421 3.750 4.170 0.002 0.000 0.239 414 I C 2.597 178.706 176.117 -0.013 0.000 1.026 414 I CA 1.567 62.854 61.300 -0.022 0.000 1.295 414 I CB -0.468 37.518 38.000 -0.023 0.000 1.007 414 I HN 0.266 nan 8.210 nan 0.000 0.401 415 K N 0.861 121.255 120.400 -0.010 0.000 2.001 415 K HA -0.264 4.057 4.320 0.002 0.000 0.214 415 K C 1.618 178.219 176.600 0.002 0.000 1.050 415 K CA 2.322 58.608 56.287 -0.002 0.000 0.934 415 K CB -0.200 32.298 32.500 -0.003 0.000 0.718 415 K HN 0.343 nan 8.250 nan 0.000 0.443 416 D N 0.329 120.728 120.400 -0.003 0.000 2.371 416 D HA -0.075 4.566 4.640 0.002 0.000 0.221 416 D C 1.643 177.945 176.300 0.002 0.000 0.986 416 D CA 0.519 54.519 54.000 -0.000 0.000 0.899 416 D CB 0.221 41.018 40.800 -0.005 0.000 0.902 416 D HN 0.264 nan 8.370 nan 0.000 0.530 417 I N 0.546 121.116 120.570 -0.000 0.000 2.867 417 I HA -0.063 4.109 4.170 0.002 0.000 0.265 417 I C 2.052 178.178 176.117 0.015 0.000 1.162 417 I CA 0.630 61.930 61.300 0.001 0.000 1.471 417 I CB -0.406 37.587 38.000 -0.012 0.000 1.123 417 I HN -0.105 nan 8.210 nan 0.000 0.440 418 K N 0.957 121.368 120.400 0.019 0.000 2.296 418 K HA -0.059 4.262 4.320 0.002 0.000 0.200 418 K C 1.951 178.598 176.600 0.078 0.000 1.048 418 K CA 0.687 57.002 56.287 0.048 0.000 0.966 418 K CB 0.140 32.661 32.500 0.035 0.000 0.754 418 K HN 0.276 nan 8.250 nan 0.000 0.466 419 K N 1.055 121.481 120.400 0.043 0.000 2.062 419 K HA -0.067 4.254 4.320 0.002 0.000 0.205 419 K C 1.872 178.491 176.600 0.032 0.000 1.051 419 K CA 1.038 57.346 56.287 0.034 0.000 0.941 419 K CB 0.086 32.596 32.500 0.017 0.000 0.719 419 K HN 0.037 nan 8.250 nan 0.000 0.440 420 K N 0.777 121.195 120.400 0.030 0.000 2.211 420 K HA -0.032 4.290 4.320 0.002 0.000 0.203 420 K C 2.021 178.646 176.600 0.042 0.000 1.050 420 K CA 0.811 57.114 56.287 0.026 0.000 0.945 420 K CB 0.031 32.542 32.500 0.018 0.000 0.732 420 K HN 0.089 nan 8.250 nan 0.000 0.451 421 L N 0.548 121.816 121.223 0.076 0.000 2.131 421 L HA -0.083 4.258 4.340 0.002 0.000 0.206 421 L C 2.599 179.575 176.870 0.176 0.000 1.087 421 L CA 0.878 55.800 54.840 0.137 0.000 0.767 421 L CB -0.228 41.922 42.059 0.152 0.000 0.917 421 L HN 0.181 nan 8.230 nan 0.000 0.441 422 E N 0.726 121.004 120.200 0.129 0.000 2.112 422 E HA -0.128 4.223 4.350 0.002 0.000 0.190 422 E C 2.188 178.728 176.600 -0.100 0.000 0.979 422 E CA 1.080 57.402 56.400 -0.130 0.000 0.814 422 E CB 0.190 29.847 29.700 -0.072 0.000 0.762 422 E HN 0.357 nan 8.360 nan 0.000 0.460 423 A N 1.740 124.543 122.820 -0.028 0.000 1.940 423 A HA -0.177 4.144 4.320 0.002 0.000 0.219 423 A C 2.118 179.686 177.584 -0.026 0.000 1.176 423 A CA 1.397 53.419 52.037 -0.026 0.000 0.631 423 A CB -0.325 18.671 19.000 -0.007 0.000 0.814 423 A HN 0.027 nan 8.150 nan 0.000 0.446 424 K N -0.500 119.894 120.400 -0.010 0.000 2.148 424 K HA -0.090 4.231 4.320 0.002 0.000 0.204 424 K C 2.141 178.727 176.600 -0.023 0.000 1.050 424 K CA 1.196 57.481 56.287 -0.004 0.000 0.942 424 K CB -0.370 32.142 32.500 0.020 0.000 0.724 424 K HN 0.588 nan 8.250 nan 0.000 0.446 425 R N 0.676 121.140 120.500 -0.060 0.000 2.088 425 R HA -0.125 4.216 4.340 0.002 0.000 0.232 425 R C 2.158 178.412 176.300 -0.076 0.000 1.136 425 R CA 1.341 57.381 56.100 -0.100 0.000 0.926 425 R CB -0.248 29.885 30.300 -0.278 0.000 0.837 425 R HN 0.018 nan 8.270 nan 0.000 0.429 426 L N 1.410 122.583 121.223 -0.082 0.000 2.089 426 L HA -0.254 4.087 4.340 0.002 0.000 0.213 426 L C 2.285 179.134 176.870 -0.035 0.000 1.079 426 L CA 1.888 56.695 54.840 -0.055 0.000 0.758 426 L CB -1.543 40.486 42.059 -0.049 0.000 0.891 426 L HN 0.483 nan 8.230 nan 0.000 0.433 427 D N 0.194 120.576 120.400 -0.029 0.000 2.149 427 D HA -0.156 4.485 4.640 0.002 0.000 0.201 427 D C 2.092 178.384 176.300 -0.014 0.000 0.972 427 D CA 0.665 54.654 54.000 -0.018 0.000 0.835 427 D CB 0.291 41.083 40.800 -0.013 0.000 0.966 427 D HN 0.330 nan 8.370 nan 0.000 0.476 428 R N -0.084 120.408 120.500 -0.014 0.000 2.280 428 R HA -0.002 4.339 4.340 0.002 0.000 0.207 428 R C 1.928 178.222 176.300 -0.010 0.000 1.043 428 R CA 0.272 56.367 56.100 -0.008 0.000 1.006 428 R CB 0.360 30.659 30.300 -0.003 0.000 0.885 428 R HN 0.294 nan 8.270 nan 0.000 0.467 429 I N 0.294 120.855 120.570 -0.016 0.000 2.499 429 I HA -0.135 4.036 4.170 0.002 0.000 0.243 429 I C 2.506 178.615 176.117 -0.013 0.000 1.085 429 I CA 0.952 62.242 61.300 -0.016 0.000 1.422 429 I CB -1.292 36.694 38.000 -0.023 0.000 1.165 429 I HN 0.160 nan 8.210 nan 0.000 0.440 430 Q N 1.077 120.868 119.800 -0.015 0.000 2.173 430 Q HA -0.159 4.182 4.340 0.002 0.000 0.208 430 Q C 1.006 177.001 176.000 -0.009 0.000 0.989 430 Q CA 1.330 57.126 55.803 -0.012 0.000 0.872 430 Q CB 0.128 28.858 28.738 -0.013 0.000 0.909 430 Q HN 0.225 nan 8.270 nan 0.000 0.420 435 S N 0.109 115.808 115.700 -0.003 0.000 2.941 435 S HA 0.215 4.686 4.470 0.002 0.000 0.248 435 S C -0.838 173.761 174.600 -0.002 0.000 0.962 435 S CA -0.036 58.163 58.200 -0.002 0.000 1.092 435 S CB 1.687 64.886 63.200 -0.002 0.000 1.113 435 S HN 0.270 nan 8.310 nan 0.000 0.512 436 T N 0.660 115.213 114.554 -0.002 0.000 3.094 436 T HA 0.433 4.784 4.350 0.002 0.000 0.373 436 T C -2.069 172.630 174.700 -0.002 0.000 1.806 436 T CA -0.209 61.890 62.100 -0.002 0.000 1.107 436 T CB 1.520 70.387 68.868 -0.002 0.000 1.632 436 T HN -0.072 nan 8.240 nan 0.000 0.488 437 S N 3.335 119.034 115.700 -0.002 0.000 2.381 437 S HA 0.500 4.971 4.470 0.002 0.000 0.193 437 S C -1.874 172.725 174.600 -0.001 0.000 1.287 437 S CA -0.483 57.716 58.200 -0.002 0.000 1.199 437 S CB 0.271 63.470 63.200 -0.002 0.000 1.214 437 S HN 0.698 nan 8.310 nan 0.000 0.444 438 D N 3.571 123.970 120.400 -0.001 0.000 2.445 438 D HA 0.139 4.780 4.640 0.002 0.000 0.236 438 D C 0.942 177.241 176.300 -0.001 0.000 1.315 438 D CA -0.364 53.636 54.000 -0.001 0.000 0.924 438 D CB 0.883 41.683 40.800 -0.001 0.000 1.447 438 D HN 0.348 nan 8.370 nan 0.000 0.532 439 K N 1.761 122.160 120.400 -0.001 0.000 2.248 439 K HA -0.263 4.058 4.320 0.002 0.000 0.208 439 K C 1.236 177.835 176.600 -0.001 0.000 1.044 439 K CA 1.838 58.124 56.287 -0.001 0.000 0.933 439 K CB -0.059 32.440 32.500 -0.001 0.000 0.723 439 K HN 0.513 nan 8.250 nan 0.000 0.475 440 A N 0.040 122.860 122.820 -0.000 0.000 1.835 440 A HA 0.092 4.413 4.320 0.002 0.000 0.213 440 A C 2.369 179.953 177.584 0.000 0.000 1.210 440 A CA 1.824 53.861 52.037 -0.000 0.000 0.605 440 A CB -0.866 18.134 19.000 0.000 0.000 0.860 440 A HN 0.365 nan 8.150 nan 0.000 0.447 441 A N -0.913 121.907 122.820 0.000 0.000 1.930 441 A HA -0.181 4.140 4.320 0.002 0.000 0.217 441 A C 2.193 179.777 177.584 -0.000 0.000 1.175 441 A CA 1.766 53.803 52.037 0.000 0.000 0.627 441 A CB -0.629 18.372 19.000 0.000 0.000 0.815 441 A HN 0.660 nan 8.150 nan 0.000 0.443 442 Q N -0.546 119.254 119.800 -0.001 0.000 2.096 442 Q HA -0.262 4.079 4.340 0.002 0.000 0.204 442 Q C 2.047 178.047 176.000 -0.001 0.000 0.982 442 Q CA 2.071 57.873 55.803 -0.001 0.000 0.850 442 Q CB -0.131 28.606 28.738 -0.002 0.000 0.901 442 Q HN 0.823 nan 8.270 nan 0.000 0.422 443 E N -0.054 120.145 120.200 -0.001 0.000 2.170 443 E HA -0.163 4.189 4.350 0.002 0.000 0.191 443 E C 2.064 178.664 176.600 0.001 0.000 0.981 443 E CA 0.576 56.975 56.400 -0.001 0.000 0.830 443 E CB 0.008 29.707 29.700 -0.001 0.000 0.775 443 E HN 0.398 nan 8.360 nan 0.000 0.470 444 R N 0.628 121.129 120.500 0.001 0.000 2.139 444 R HA -0.157 4.184 4.340 0.002 0.000 0.243 444 R C 2.066 178.367 176.300 0.003 0.000 1.145 444 R CA 1.515 57.616 56.100 0.002 0.000 0.976 444 R CB -0.579 29.722 30.300 0.002 0.000 0.866 444 R HN 0.227 nan 8.270 nan 0.000 0.449 445 L N 0.711 121.935 121.223 0.002 0.000 2.095 445 L HA 0.022 4.363 4.340 0.002 0.000 0.204 445 L C 2.812 179.684 176.870 0.003 0.000 1.080 445 L CA 1.282 56.124 54.840 0.003 0.000 0.759 445 L CB -0.554 41.506 42.059 0.001 0.000 0.914 445 L HN 0.210 nan 8.230 nan 0.000 0.439 446 K N 1.122 121.522 120.400 0.000 0.000 2.160 446 K HA -0.256 4.065 4.320 0.002 0.000 0.206 446 K C 2.189 178.791 176.600 0.003 0.000 1.047 446 K CA 1.579 57.865 56.287 -0.001 0.000 0.930 446 K CB 0.057 32.554 32.500 -0.004 0.000 0.720 446 K HN 0.147 nan 8.250 nan 0.000 0.450 447 K N 0.700 121.103 120.400 0.005 0.000 2.116 447 K HA -0.141 4.180 4.320 0.002 0.000 0.203 447 K C 1.825 178.432 176.600 0.012 0.000 1.052 447 K CA 1.330 57.622 56.287 0.008 0.000 0.952 447 K CB 0.079 32.583 32.500 0.006 0.000 0.729 447 K HN 0.188 nan 8.250 nan 0.000 0.446 448 E N 0.266 120.473 120.200 0.010 0.000 2.427 448 E HA -0.056 4.295 4.350 0.002 0.000 0.196 448 E C 1.531 178.141 176.600 0.017 0.000 1.028 448 E CA 0.318 56.725 56.400 0.012 0.000 0.864 448 E CB 0.204 29.910 29.700 0.009 0.000 0.813 448 E HN 0.380 nan 8.360 nan 0.000 0.514 449 I N 0.549 121.130 120.570 0.017 0.000 2.927 449 I HA -0.071 4.100 4.170 0.002 0.000 0.268 449 I C 1.537 177.678 176.117 0.040 0.000 1.153 449 I CA 0.071 61.384 61.300 0.022 0.000 1.459 449 I CB -0.014 37.991 38.000 0.009 0.000 1.149 449 I HN 0.006 nan 8.210 nan 0.000 0.443 450 N N 1.449 120.170 118.700 0.034 0.000 2.571 450 N HA -0.120 4.621 4.740 0.002 0.000 0.189 450 N C 1.282 176.840 175.510 0.079 0.000 1.154 450 N CA 0.689 53.773 53.050 0.057 0.000 0.907 450 N CB -0.307 38.198 38.487 0.031 0.000 0.977 450 N HN 0.422 nan 8.380 nan 0.000 0.449 451 N N -0.020 118.712 118.700 0.055 0.000 2.387 451 N HA -0.022 4.719 4.740 0.002 0.000 0.176 451 N C 1.663 177.198 175.510 0.041 0.000 1.022 451 N CA 0.624 53.697 53.050 0.040 0.000 0.883 451 N CB -0.096 38.405 38.487 0.024 0.000 1.019 451 N HN -0.106 nan 8.380 nan 0.000 0.435 452 S N -0.511 115.220 115.700 0.052 0.000 2.338 452 S HA -0.219 4.252 4.470 0.002 0.000 0.218 452 S C 1.849 176.486 174.600 0.060 0.000 1.032 452 S CA 1.544 59.772 58.200 0.046 0.000 0.999 452 S CB -0.890 62.339 63.200 0.048 0.000 0.905 452 S HN 0.600 nan 8.310 nan 0.000 0.439 453 H N 1.469 120.537 119.070 -0.003 0.000 2.261 453 H HA -0.126 4.431 4.556 0.002 0.000 0.290 453 H C 2.043 177.369 175.328 -0.003 0.000 1.081 453 H CA 2.499 58.545 56.048 -0.003 0.000 1.196 453 H CB -0.930 28.830 29.762 -0.003 0.000 1.350 453 H HN 0.463 nan 8.280 nan 0.000 0.498 454 I N -0.198 120.345 120.570 -0.045 0.000 2.381 454 I HA -0.344 3.827 4.170 0.002 0.000 0.255 454 I C 2.374 178.429 176.117 -0.104 0.000 1.140 454 I CA 2.123 63.363 61.300 -0.101 0.000 1.404 454 I CB -0.302 37.699 38.000 0.003 0.000 1.075 454 I HN 0.586 nan 8.210 nan 0.000 0.433 455 Q N 0.577 120.338 119.800 -0.065 0.000 2.259 455 Q HA -0.174 4.167 4.340 0.002 0.000 0.201 455 Q C 1.941 177.905 176.000 -0.060 0.000 0.938 455 Q CA 1.054 56.827 55.803 -0.049 0.000 0.872 455 Q CB 0.034 28.759 28.738 -0.020 0.000 0.971 455 Q HN 0.745 nan 8.270 nan 0.000 0.494 456 E N 0.021 120.180 120.200 -0.067 0.000 2.435 456 E HA -0.087 4.264 4.350 0.002 0.000 0.195 456 E C 1.729 178.277 176.600 -0.085 0.000 1.029 456 E CA 1.011 57.378 56.400 -0.056 0.000 0.865 456 E CB 0.028 29.712 29.700 -0.027 0.000 0.833 456 E HN 0.316 nan 8.360 nan 0.000 0.510 457 V N -1.087 118.734 119.914 -0.154 0.000 2.488 457 V HA -0.090 4.031 4.120 0.002 0.000 0.246 457 V C 2.244 178.276 176.094 -0.103 0.000 1.046 457 V CA 0.755 62.958 62.300 -0.162 0.000 1.053 457 V CB -0.312 31.338 31.823 -0.288 0.000 0.679 457 V HN 0.152 nan 8.190 nan 0.000 0.458 458 V N 0.680 120.537 119.914 -0.094 0.000 2.626 458 V HA -0.213 3.908 4.120 0.002 0.000 0.252 458 V C 2.651 178.718 176.094 -0.045 0.000 1.067 458 V CA 2.349 64.612 62.300 -0.061 0.000 1.081 458 V CB -0.536 31.257 31.823 -0.050 0.000 0.686 458 V HN 0.664 nan 8.190 nan 0.000 0.468 459 Q N 1.171 120.944 119.800 -0.045 0.000 1.969 459 Q HA -0.164 4.177 4.340 0.002 0.000 0.198 459 Q C 2.395 178.377 176.000 -0.030 0.000 0.978 459 Q CA 2.747 58.531 55.803 -0.032 0.000 0.830 459 Q CB -0.810 27.911 28.738 -0.028 0.000 0.896 459 Q HN 0.692 nan 8.270 nan 0.000 0.431 460 T N -0.925 113.608 114.554 -0.034 0.000 2.849 460 T HA -0.166 4.185 4.350 0.002 0.000 0.270 460 T C 1.726 176.407 174.700 -0.033 0.000 1.066 460 T CA 1.238 63.319 62.100 -0.031 0.000 1.130 460 T CB -0.352 68.497 68.868 -0.030 0.000 0.864 460 T HN 0.291 nan 8.240 nan 0.000 0.481 461 I N 1.124 121.672 120.570 -0.037 0.000 2.500 461 I HA 0.144 4.315 4.170 0.002 0.000 0.252 461 I C 2.269 178.369 176.117 -0.028 0.000 1.142 461 I CA 0.815 62.094 61.300 -0.035 0.000 1.451 461 I CB -0.416 37.561 38.000 -0.038 0.000 1.093 461 I HN 0.194 nan 8.210 nan 0.000 0.430 462 K N 0.184 120.569 120.400 -0.025 0.000 1.967 462 K HA -0.205 4.116 4.320 0.002 0.000 0.212 462 K C 2.178 178.769 176.600 -0.015 0.000 1.044 462 K CA 1.918 58.194 56.287 -0.018 0.000 0.942 462 K CB -0.633 31.857 32.500 -0.016 0.000 0.726 462 K HN 0.253 nan 8.250 nan 0.000 0.440 463 L N 2.120 123.334 121.223 -0.015 0.000 2.089 463 L HA -0.183 4.158 4.340 0.002 0.000 0.213 463 L C 2.141 179.001 176.870 -0.017 0.000 1.079 463 L CA 1.513 56.347 54.840 -0.011 0.000 0.758 463 L CB -0.591 41.462 42.059 -0.010 0.000 0.891 463 L HN 0.437 nan 8.230 nan 0.000 0.433 464 L N -1.881 119.325 121.223 -0.028 0.000 2.072 464 L HA -0.178 4.163 4.340 0.002 0.000 0.205 464 L C 2.216 179.060 176.870 -0.043 0.000 1.079 464 L CA 1.746 56.559 54.840 -0.045 0.000 0.752 464 L CB -0.443 41.587 42.059 -0.049 0.000 0.906 464 L HN 0.294 nan 8.230 nan 0.000 0.436 465 T N -0.036 114.501 114.554 -0.029 0.000 2.643 465 T HA -0.215 4.136 4.350 0.002 0.000 0.264 465 T C 1.581 176.277 174.700 -0.007 0.000 1.045 465 T CA 1.860 63.948 62.100 -0.020 0.000 1.155 465 T CB -0.260 68.599 68.868 -0.015 0.000 0.863 465 T HN 0.457 nan 8.240 nan 0.000 0.420 466 E N 0.879 121.079 120.200 -0.000 0.000 2.086 466 E HA -0.260 4.091 4.350 0.002 0.000 0.200 466 E C 2.264 178.884 176.600 0.034 0.000 1.012 466 E CA 1.392 57.801 56.400 0.015 0.000 0.812 466 E CB -0.188 29.520 29.700 0.014 0.000 0.743 466 E HN 0.440 nan 8.360 nan 0.000 0.453 467 K N 0.493 120.908 120.400 0.025 0.000 1.985 467 K HA -0.143 4.178 4.320 0.002 0.000 0.210 467 K C 2.225 178.863 176.600 0.063 0.000 1.047 467 K CA 1.929 58.250 56.287 0.056 0.000 0.932 467 K CB -0.153 32.340 32.500 -0.012 0.000 0.716 467 K HN -0.001 nan 8.250 nan 0.000 0.439 468 T N 0.866 115.393 114.554 -0.045 0.000 2.802 468 T HA -0.193 4.158 4.350 0.002 0.000 0.269 468 T C 1.766 176.507 174.700 0.069 0.000 1.062 468 T CA 1.358 63.428 62.100 -0.050 0.000 1.133 468 T CB -0.320 68.511 68.868 -0.062 0.000 0.852 468 T HN 0.454 nan 8.240 nan 0.000 0.485 469 A N 1.509 124.369 122.820 0.066 0.000 1.968 469 A HA -0.031 4.290 4.320 0.002 0.000 0.217 469 A C 2.387 180.030 177.584 0.097 0.000 1.169 469 A CA 0.919 52.996 52.037 0.067 0.000 0.638 469 A CB -0.339 18.685 19.000 0.040 0.000 0.812 469 A HN 0.423 nan 8.150 nan 0.000 0.446 470 R N -1.754 118.833 120.500 0.146 0.000 2.075 470 R HA -0.115 4.226 4.340 0.002 0.000 0.232 470 R C 1.917 178.289 176.300 0.121 0.000 1.126 470 R CA 1.616 57.791 56.100 0.125 0.000 0.963 470 R CB -0.491 29.898 30.300 0.149 0.000 0.858 470 R HN 0.611 nan 8.270 nan 0.000 0.435 471 Y N 1.212 121.509 120.300 -0.004 0.000 2.200 471 Y HA -0.185 4.367 4.550 0.002 0.000 0.290 471 Y C 2.667 178.564 175.900 -0.005 0.000 1.137 471 Y CA 1.175 59.273 58.100 -0.004 0.000 1.163 471 Y CB -0.559 37.898 38.460 -0.004 0.000 0.988 471 Y HN 0.128 nan 8.280 nan 0.000 0.518 472 Q N 0.210 120.106 119.800 0.161 0.000 2.096 472 Q HA -0.307 4.035 4.340 0.002 0.000 0.204 472 Q C 2.336 178.363 176.000 0.045 0.000 0.982 472 Q CA 1.947 57.800 55.803 0.083 0.000 0.850 472 Q CB -0.136 28.637 28.738 0.059 0.000 0.901 472 Q HN 0.609 nan 8.270 nan 0.000 0.422 473 Q N 0.151 119.973 119.800 0.037 0.000 2.079 473 Q HA -0.188 4.153 4.340 0.002 0.000 0.200 473 Q C 1.757 177.752 176.000 -0.010 0.000 0.974 473 Q CA 1.541 57.351 55.803 0.012 0.000 0.840 473 Q CB 0.127 28.871 28.738 0.010 0.000 0.898 473 Q HN 0.269 nan 8.270 nan 0.000 0.430 474 K N 0.113 120.495 120.400 -0.030 0.000 2.026 474 K HA -0.173 4.148 4.320 0.002 0.000 0.208 474 K C 2.127 178.703 176.600 -0.040 0.000 1.048 474 K CA 1.222 57.471 56.287 -0.063 0.000 0.929 474 K CB -0.258 32.157 32.500 -0.142 0.000 0.713 474 K HN 0.164 nan 8.250 nan 0.000 0.439 475 L N 2.210 123.422 121.223 -0.018 0.000 2.042 475 L HA -0.205 4.136 4.340 0.002 0.000 0.210 475 L C 1.860 178.728 176.870 -0.004 0.000 1.076 475 L CA 1.830 56.668 54.840 -0.003 0.000 0.749 475 L CB -0.323 41.751 42.059 0.025 0.000 0.893 475 L HN 0.169 nan 8.230 nan 0.000 0.432 476 E N -0.735 119.465 120.200 -0.000 0.000 2.047 476 E HA -0.225 4.127 4.350 0.002 0.000 0.191 476 E C 2.004 178.599 176.600 -0.009 0.000 0.987 476 E CA 1.435 57.834 56.400 -0.002 0.000 0.799 476 E CB -0.190 29.511 29.700 0.002 0.000 0.752 476 E HN 0.617 nan 8.360 nan 0.000 0.449 477 E N 1.007 121.199 120.200 -0.013 0.000 2.058 477 E HA -0.193 4.158 4.350 0.002 0.000 0.194 477 E C 2.046 178.634 176.600 -0.019 0.000 0.997 477 E CA 0.850 57.240 56.400 -0.017 0.000 0.801 477 E CB 0.016 29.703 29.700 -0.022 0.000 0.746 477 E HN 0.035 nan 8.360 nan 0.000 0.450 478 K N 1.032 121.419 120.400 -0.023 0.000 2.074 478 K HA -0.198 4.123 4.320 0.002 0.000 0.209 478 K C 2.094 178.682 176.600 -0.020 0.000 1.048 478 K CA 1.399 57.672 56.287 -0.024 0.000 0.926 478 K CB -0.366 32.119 32.500 -0.026 0.000 0.713 478 K HN 0.319 nan 8.250 nan 0.000 0.444 479 Q N -0.116 119.674 119.800 -0.017 0.000 2.119 479 Q HA -0.019 4.322 4.340 0.002 0.000 0.201 479 Q C 2.171 178.162 176.000 -0.016 0.000 0.972 479 Q CA 1.233 57.027 55.803 -0.016 0.000 0.847 479 Q CB -0.205 28.527 28.738 -0.011 0.000 0.903 479 Q HN 0.331 nan 8.270 nan 0.000 0.433 480 A N 1.576 124.388 122.820 -0.013 0.000 1.902 480 A HA -0.263 4.058 4.320 0.002 0.000 0.217 480 A C 1.995 179.571 177.584 -0.014 0.000 1.181 480 A CA 1.626 53.655 52.037 -0.012 0.000 0.623 480 A CB -0.540 18.454 19.000 -0.010 0.000 0.818 480 A HN 0.452 nan 8.150 nan 0.000 0.443 481 E N -0.005 120.185 120.200 -0.016 0.000 2.051 481 E HA -0.257 4.094 4.350 0.002 0.000 0.192 481 E C 2.040 178.628 176.600 -0.020 0.000 0.991 481 E CA 1.248 57.638 56.400 -0.017 0.000 0.799 481 E CB -0.334 29.354 29.700 -0.019 0.000 0.748 481 E HN 0.645 nan 8.360 nan 0.000 0.449 482 N N 0.619 119.305 118.700 -0.023 0.000 2.094 482 N HA -0.205 4.536 4.740 0.002 0.000 0.191 482 N C 2.146 177.638 175.510 -0.029 0.000 1.023 482 N CA 1.322 54.354 53.050 -0.029 0.000 0.857 482 N CB -0.191 38.277 38.487 -0.030 0.000 1.013 482 N HN 0.221 nan 8.380 nan 0.000 0.426 483 L N 1.715 122.925 121.223 -0.023 0.000 2.046 483 L HA -0.066 4.275 4.340 0.002 0.000 0.208 483 L C 2.492 179.352 176.870 -0.016 0.000 1.077 483 L CA 1.479 56.307 54.840 -0.019 0.000 0.747 483 L CB -0.679 41.372 42.059 -0.013 0.000 0.896 483 L HN 0.005 nan 8.230 nan 0.000 0.432 484 R N -0.387 120.105 120.500 -0.014 0.000 2.091 484 R HA -0.120 4.221 4.340 0.002 0.000 0.238 484 R C 2.264 178.557 176.300 -0.011 0.000 1.136 484 R CA 1.630 57.724 56.100 -0.011 0.000 0.959 484 R CB -0.693 29.601 30.300 -0.010 0.000 0.856 484 R HN 0.564 nan 8.270 nan 0.000 0.437 485 A N 0.240 123.051 122.820 -0.016 0.000 1.898 485 A HA -0.118 4.203 4.320 0.002 0.000 0.216 485 A C 2.157 179.730 177.584 -0.018 0.000 1.181 485 A CA 1.399 53.425 52.037 -0.018 0.000 0.620 485 A CB -0.540 18.446 19.000 -0.024 0.000 0.819 485 A HN 0.300 nan 8.150 nan 0.000 0.442 486 I N -0.352 120.203 120.570 -0.025 0.000 2.163 486 I HA -0.350 3.821 4.170 0.002 0.000 0.243 486 I C 2.756 178.870 176.117 -0.005 0.000 1.085 486 I CA 1.751 63.036 61.300 -0.025 0.000 1.347 486 I CB -0.484 37.497 38.000 -0.032 0.000 1.044 486 I HN 0.458 nan 8.210 nan 0.000 0.408 487 Q N 0.152 119.950 119.800 -0.003 0.000 2.167 487 Q HA -0.236 4.105 4.340 0.002 0.000 0.202 487 Q C 2.089 178.092 176.000 0.006 0.000 0.970 487 Q CA 1.265 57.070 55.803 0.004 0.000 0.855 487 Q CB -0.171 28.568 28.738 0.001 0.000 0.911 487 Q HN 0.514 nan 8.270 nan 0.000 0.438 488 E N 1.000 121.201 120.200 0.002 0.000 2.150 488 E HA -0.217 4.134 4.350 0.002 0.000 0.193 488 E C 1.836 178.442 176.600 0.010 0.000 0.985 488 E CA 0.862 57.265 56.400 0.004 0.000 0.814 488 E CB 0.217 29.917 29.700 0.000 0.000 0.752 488 E HN -0.019 nan 8.360 nan 0.000 0.466 489 K N 1.421 121.827 120.400 0.011 0.000 2.057 489 K HA -0.183 4.138 4.320 0.002 0.000 0.206 489 K C 1.878 178.498 176.600 0.033 0.000 1.050 489 K CA 1.791 58.091 56.287 0.022 0.000 0.935 489 K CB -0.225 32.288 32.500 0.021 0.000 0.715 489 K HN 0.128 nan 8.250 nan 0.000 0.439 490 E N -0.829 119.391 120.200 0.033 0.000 2.058 490 E HA -0.169 4.183 4.350 0.002 0.000 0.194 490 E C 1.878 178.495 176.600 0.028 0.000 0.997 490 E CA 1.471 57.894 56.400 0.038 0.000 0.801 490 E CB -0.490 29.230 29.700 0.034 0.000 0.746 490 E HN 0.476 nan 8.360 nan 0.000 0.450 491 G N 0.562 109.374 108.800 0.020 0.000 2.476 491 G HA2 -0.343 3.618 3.960 0.002 0.000 0.218 491 G HA3 -0.343 3.618 3.960 0.002 0.000 0.218 491 G C 1.456 176.366 174.900 0.018 0.000 1.164 491 G CA 1.093 46.202 45.100 0.015 0.000 0.768 491 G HN 0.337 nan 8.290 nan 0.000 0.560 492 Q N -0.658 119.154 119.800 0.020 0.000 2.096 492 Q HA -0.079 4.262 4.340 0.002 0.000 0.204 492 Q C 2.594 178.611 176.000 0.028 0.000 0.982 492 Q CA 0.974 56.790 55.803 0.023 0.000 0.850 492 Q CB -0.289 28.463 28.738 0.023 0.000 0.901 492 Q HN 0.335 nan 8.270 nan 0.000 0.422 493 L N 1.045 122.289 121.223 0.034 0.000 2.017 493 L HA -0.218 4.123 4.340 0.002 0.000 0.208 493 L C 2.264 179.152 176.870 0.030 0.000 1.073 493 L CA 1.816 56.680 54.840 0.040 0.000 0.745 493 L CB -0.779 41.313 42.059 0.055 0.000 0.894 493 L HN 0.238 nan 8.230 nan 0.000 0.432 494 Q N -1.307 118.506 119.800 0.023 0.000 2.096 494 Q HA -0.297 4.044 4.340 0.002 0.000 0.204 494 Q C 2.210 178.217 176.000 0.012 0.000 0.982 494 Q CA 1.921 57.730 55.803 0.010 0.000 0.850 494 Q CB -0.238 28.504 28.738 0.006 0.000 0.901 494 Q HN 0.588 nan 8.270 nan 0.000 0.422 495 Q N 0.905 120.715 119.800 0.017 0.000 2.084 495 Q HA -0.207 4.134 4.340 0.002 0.000 0.202 495 Q C 1.603 177.619 176.000 0.027 0.000 0.978 495 Q CA 1.383 57.198 55.803 0.020 0.000 0.844 495 Q CB 0.143 28.892 28.738 0.018 0.000 0.898 495 Q HN 0.407 nan 8.270 nan 0.000 0.426 496 E N -0.052 120.166 120.200 0.029 0.000 2.150 496 E HA -0.166 4.185 4.350 0.002 0.000 0.193 496 E C 1.854 178.478 176.600 0.040 0.000 0.985 496 E CA 0.812 57.232 56.400 0.033 0.000 0.814 496 E CB -0.089 29.631 29.700 0.034 0.000 0.752 496 E HN 0.466 nan 8.360 nan 0.000 0.466 497 A N 0.852 123.692 122.820 0.034 0.000 1.930 497 A HA -0.112 4.209 4.320 0.002 0.000 0.217 497 A C 2.429 180.049 177.584 0.060 0.000 1.175 497 A CA 0.988 53.045 52.037 0.033 0.000 0.627 497 A CB -0.337 18.664 19.000 0.001 0.000 0.815 497 A HN 0.117 nan 8.150 nan 0.000 0.443 498 V N -0.384 119.562 119.914 0.053 0.000 2.488 498 V HA -0.117 4.004 4.120 0.002 0.000 0.246 498 V C 2.953 179.127 176.094 0.133 0.000 1.046 498 V CA 1.496 63.853 62.300 0.095 0.000 1.053 498 V CB -1.168 30.688 31.823 0.055 0.000 0.679 498 V HN 0.577 nan 8.190 nan 0.000 0.458 499 A N 0.311 123.177 122.820 0.076 0.000 1.858 499 A HA -0.281 4.040 4.320 0.002 0.000 0.216 499 A C 2.290 179.901 177.584 0.045 0.000 1.190 499 A CA 2.046 54.114 52.037 0.052 0.000 0.617 499 A CB -0.588 18.432 19.000 0.033 0.000 0.827 499 A HN 0.609 nan 8.150 nan 0.000 0.443 500 E N -1.467 118.766 120.200 0.054 0.000 2.070 500 E HA -0.296 4.056 4.350 0.002 0.000 0.197 500 E C 1.871 178.490 176.600 0.032 0.000 1.004 500 E CA 1.811 58.235 56.400 0.040 0.000 0.805 500 E CB -0.425 29.312 29.700 0.061 0.000 0.744 500 E HN 0.677 nan 8.360 nan 0.000 0.451 501 Y N 1.651 121.936 120.300 -0.024 0.000 2.114 501 Y HA -0.289 4.262 4.550 0.000 0.000 0.282 501 Y C 2.213 178.077 175.900 -0.060 0.000 1.165 501 Y CA 2.466 60.548 58.100 -0.030 0.000 1.148 501 Y CB -0.463 37.991 38.460 -0.010 0.000 0.972 501 Y HN 0.188 nan 8.280 nan 0.000 0.504 502 E N -0.302 119.818 120.200 -0.134 0.000 2.031 502 E HA -0.261 4.090 4.350 0.002 0.000 0.193 502 E C 2.244 178.714 176.600 -0.216 0.000 0.994 502 E CA 1.238 57.511 56.400 -0.213 0.000 0.800 502 E CB -0.342 29.336 29.700 -0.037 0.000 0.752 502 E HN 0.431 nan 8.360 nan 0.000 0.447 503 E N 0.661 120.782 120.200 -0.133 0.000 2.219 503 E HA -0.216 4.135 4.350 0.002 0.000 0.198 503 E C 1.733 178.226 176.600 -0.179 0.000 0.998 503 E CA 1.075 57.406 56.400 -0.116 0.000 0.818 503 E CB 0.111 29.773 29.700 -0.063 0.000 0.741 503 E HN 0.166 nan 8.360 nan 0.000 0.477 504 K N -0.097 120.125 120.400 -0.296 0.000 2.098 504 K HA 0.045 4.366 4.320 0.002 0.000 0.203 504 K C 2.333 178.678 176.600 -0.425 0.000 1.051 504 K CA 0.298 56.315 56.287 -0.450 0.000 0.957 504 K CB -0.403 31.532 32.500 -0.942 0.000 0.738 504 K HN 0.235 nan 8.250 nan 0.000 0.447 505 L N 1.235 122.187 121.223 -0.451 0.000 2.465 505 L HA -0.097 4.244 4.340 0.002 0.000 0.224 505 L C 2.319 179.074 176.870 -0.192 0.000 1.145 505 L CA 0.546 55.194 54.840 -0.320 0.000 0.834 505 L CB -0.278 41.541 42.059 -0.400 0.000 0.944 505 L HN 0.077 nan 8.230 nan 0.000 0.451 506 K N 1.021 121.315 120.400 -0.177 0.000 1.991 506 K HA -0.178 4.143 4.320 0.002 0.000 0.212 506 K C 1.920 178.470 176.600 -0.083 0.000 1.049 506 K CA 2.310 58.532 56.287 -0.109 0.000 0.932 506 K CB -0.494 31.950 32.500 -0.092 0.000 0.717 506 K HN 0.305 nan 8.250 nan 0.000 0.441 507 T N -1.106 113.396 114.554 -0.087 0.000 3.107 507 T HA 0.065 4.416 4.350 0.002 0.000 0.249 507 T C 1.594 176.266 174.700 -0.046 0.000 1.096 507 T CA 0.260 62.325 62.100 -0.057 0.000 1.012 507 T CB -0.059 68.781 68.868 -0.046 0.000 0.977 507 T HN 0.135 nan 8.240 nan 0.000 0.527 508 L N 2.606 123.793 121.223 -0.060 0.000 1.956 508 L HA -0.090 4.251 4.340 0.002 0.000 0.216 508 L C 2.507 179.371 176.870 -0.010 0.000 1.073 508 L CA 2.209 57.035 54.840 -0.022 0.000 0.762 508 L CB -1.385 40.664 42.059 -0.016 0.000 0.889 508 L HN 0.232 nan 8.230 nan 0.000 0.433 509 T N -1.095 113.449 114.554 -0.017 0.000 2.721 509 T HA -0.201 4.150 4.350 0.002 0.000 0.268 509 T C 1.880 176.571 174.700 -0.015 0.000 1.038 509 T CA 1.706 63.797 62.100 -0.015 0.000 1.145 509 T CB -0.409 68.449 68.868 -0.017 0.000 0.858 509 T HN 0.249 nan 8.240 nan 0.000 0.459 510 V N 0.951 120.856 119.914 -0.016 0.000 2.535 510 V HA -0.056 4.065 4.120 0.002 0.000 0.246 510 V C 2.372 178.461 176.094 -0.008 0.000 1.045 510 V CA 1.313 63.605 62.300 -0.013 0.000 1.058 510 V CB -0.428 31.387 31.823 -0.015 0.000 0.689 510 V HN 0.521 nan 8.190 nan 0.000 0.461 511 E N -0.007 120.190 120.200 -0.006 0.000 2.110 511 E HA -0.163 4.188 4.350 0.002 0.000 0.193 511 E C 2.216 178.815 176.600 -0.001 0.000 0.988 511 E CA 1.310 57.710 56.400 0.000 0.000 0.804 511 E CB -0.135 29.570 29.700 0.008 0.000 0.745 511 E HN 0.426 nan 8.360 nan 0.000 0.458 512 V N 1.484 121.396 119.914 -0.005 0.000 2.453 512 V HA -0.223 3.899 4.120 0.002 0.000 0.247 512 V C 2.305 178.391 176.094 -0.012 0.000 1.048 512 V CA 1.374 63.666 62.300 -0.013 0.000 1.049 512 V CB -0.370 31.441 31.823 -0.020 0.000 0.672 512 V HN 0.241 nan 8.190 nan 0.000 0.457 513 Q N 0.496 120.290 119.800 -0.010 0.000 2.030 513 Q HA -0.138 4.203 4.340 0.002 0.000 0.204 513 Q C 1.179 177.179 176.000 -0.000 0.000 0.986 513 Q CA 1.176 56.974 55.803 -0.008 0.000 0.843 513 Q CB -0.272 28.460 28.738 -0.010 0.000 0.904 513 Q HN 0.736 nan 8.270 nan 0.000 0.420 517 K N 1.191 121.623 120.400 0.054 0.000 2.031 517 K HA -0.092 4.229 4.320 0.002 0.000 0.205 517 K C 1.781 178.396 176.600 0.026 0.000 1.049 517 K CA 1.851 58.151 56.287 0.022 0.000 0.939 517 K CB -0.016 32.486 32.500 0.005 0.000 0.717 517 K HN 0.482 nan 8.250 nan 0.000 0.438 518 N N 0.076 118.805 118.700 0.048 0.000 2.142 518 N HA -0.165 4.576 4.740 0.002 0.000 0.186 518 N C 0.903 176.450 175.510 0.062 0.000 1.023 518 N CA 0.619 53.695 53.050 0.044 0.000 0.852 518 N CB -0.393 38.124 38.487 0.050 0.000 0.998 518 N HN 0.174 nan 8.380 nan 0.000 0.424 522 E N 1.386 121.514 120.200 -0.121 0.000 2.208 522 E HA -0.046 4.305 4.350 0.002 0.000 0.193 522 E C 1.535 178.004 176.600 -0.219 0.000 0.988 522 E CA 1.213 57.531 56.400 -0.135 0.000 0.828 522 E CB 0.215 29.847 29.700 -0.112 0.000 0.763 522 E HN 0.001 nan 8.360 nan 0.000 0.478 523 V N 0.274 119.969 119.914 -0.364 0.000 2.871 523 V HA -0.111 4.010 4.120 0.002 0.000 0.256 523 V C 1.079 176.768 176.094 -0.675 0.000 1.082 523 V CA 1.401 63.364 62.300 -0.562 0.000 1.105 523 V CB -0.316 30.993 31.823 -0.856 0.000 0.713 523 V HN 0.148 nan 8.190 nan 0.000 0.473 524 F N -0.883 118.936 119.950 -0.219 0.000 2.199 524 F HA 0.351 4.880 4.527 0.002 0.000 0.244 524 F C -0.601 175.138 175.800 -0.103 0.000 1.027 524 F CA -0.578 57.333 58.000 -0.148 0.000 1.207 524 F CB -1.703 37.200 39.000 -0.161 0.000 1.500 524 F HN 0.022 nan 8.300 nan 0.000 0.622 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.125 63.100 0.042 0.000 0.800 525 P CB 0.000 31.709 31.700 0.015 0.000 0.726