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 1x7b_1_A DATA FIRST_RESID 263 DATA SEQUENCE LSPEQLVLTL LEAEPPHVLI SRPSAPFTEA SMMMSLTKLA DKELVHMISW DATA SEQUENCE AKKIPGFVEL SLFDQVRLLE SCWMEVLMMG LMWRSIDHPG KLIFAPDLVL DATA SEQUENCE DRDEGKCVEG ILEIFDMLLA TTSRFRELKL QHKEYLCVKA MILLNSSMXX DATA SEQUENCE XXXXXXXXDS SRKLAHLLNA VTDALVWVIA KSGISSQQQS MRLANLLMLL DATA SEQUENCE SHVRHASNKG MEHLLNMKCK NVVPVYDLLL EMLNAHVL 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 263 L HA 0.000 nan 4.340 nan 0.000 0.249 263 L C 0.000 176.798 176.870 -0.120 0.000 1.165 263 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 263 L CB 0.000 42.011 42.059 -0.079 0.000 0.961 264 S N 3.920 119.527 115.700 -0.154 0.000 2.589 264 S HA 0.525 4.994 4.470 -0.001 0.000 0.265 264 S C -1.867 172.530 174.600 -0.338 0.000 1.342 264 S CA -0.395 57.670 58.200 -0.225 0.000 1.005 264 S CB 0.795 63.849 63.200 -0.242 0.000 0.909 264 S HN 0.581 nan 8.310 nan 0.000 0.555 265 P HA -0.131 nan 4.420 nan 0.000 0.215 265 P C 1.462 178.246 177.300 -0.860 0.000 1.157 265 P CA 1.529 64.274 63.100 -0.592 0.000 0.874 265 P CB -0.007 31.283 31.700 -0.685 0.000 0.790 266 E N -0.410 118.998 120.200 -1.319 0.000 2.110 266 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 266 E C 1.951 178.287 176.600 -0.440 0.000 0.988 266 E CA 1.018 56.748 56.400 -1.117 0.000 0.804 266 E CB -0.229 28.995 29.700 -0.794 0.000 0.745 266 E HN 0.251 nan 8.360 nan 0.000 0.458 267 Q N -0.060 119.536 119.800 -0.341 0.000 2.187 267 Q HA -0.111 4.229 4.340 -0.001 0.000 0.199 267 Q C 2.293 178.194 176.000 -0.165 0.000 0.957 267 Q CA 0.624 56.311 55.803 -0.193 0.000 0.857 267 Q CB -0.052 28.592 28.738 -0.156 0.000 0.929 267 Q HN 0.313 nan 8.270 nan 0.000 0.453 268 L N 0.266 121.370 121.223 -0.199 0.000 2.072 268 L HA -0.076 4.264 4.340 -0.001 0.000 0.205 268 L C 2.105 178.897 176.870 -0.130 0.000 1.079 268 L CA 1.257 56.005 54.840 -0.153 0.000 0.752 268 L CB -0.552 41.411 42.059 -0.160 0.000 0.906 268 L HN -0.114 nan 8.230 nan 0.000 0.436 269 V N -0.419 119.411 119.914 -0.139 0.000 2.407 269 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 269 V C 2.554 178.616 176.094 -0.053 0.000 1.055 269 V CA 1.213 63.472 62.300 -0.069 0.000 1.049 269 V CB -0.654 31.185 31.823 0.028 0.000 0.662 269 V HN 0.338 nan 8.190 nan 0.000 0.455 270 L N -0.068 121.120 121.223 -0.058 0.000 2.056 270 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 270 L C 2.689 179.538 176.870 -0.034 0.000 1.078 270 L CA 2.362 57.186 54.840 -0.027 0.000 0.749 270 L CB -1.772 40.270 42.059 -0.027 0.000 0.901 270 L HN 0.415 nan 8.230 nan 0.000 0.433 271 T N -0.993 113.526 114.554 -0.058 0.000 2.833 271 T HA -0.136 4.214 4.350 -0.001 0.000 0.269 271 T C 2.012 176.678 174.700 -0.057 0.000 1.054 271 T CA 0.997 63.062 62.100 -0.057 0.000 1.135 271 T CB 0.009 68.832 68.868 -0.075 0.000 0.869 271 T HN 0.210 nan 8.240 nan 0.000 0.466 272 L N 0.249 121.432 121.223 -0.066 0.000 2.072 272 L HA 0.034 4.373 4.340 -0.001 0.000 0.205 272 L C 2.506 179.368 176.870 -0.014 0.000 1.079 272 L CA 0.798 55.607 54.840 -0.053 0.000 0.752 272 L CB -0.624 41.387 42.059 -0.081 0.000 0.906 272 L HN 0.304 nan 8.230 nan 0.000 0.436 273 L N 0.085 121.291 121.223 -0.028 0.000 2.042 273 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 273 L C 2.522 179.416 176.870 0.040 0.000 1.076 273 L CA 1.830 56.675 54.840 0.009 0.000 0.749 273 L CB -0.516 41.565 42.059 0.036 0.000 0.893 273 L HN 0.176 nan 8.230 nan 0.000 0.432 274 E N -0.166 120.047 120.200 0.023 0.000 2.274 274 E HA -0.041 4.309 4.350 -0.001 0.000 0.194 274 E C 2.111 178.733 176.600 0.036 0.000 0.996 274 E CA 1.052 57.467 56.400 0.024 0.000 0.840 274 E CB -0.351 29.353 29.700 0.006 0.000 0.772 274 E HN 0.643 nan 8.360 nan 0.000 0.491 275 A N 0.997 123.848 122.820 0.051 0.000 2.169 275 A HA -0.042 4.278 4.320 -0.001 0.000 0.212 275 A C 0.924 178.660 177.584 0.253 0.000 1.153 275 A CA -0.018 52.083 52.037 0.106 0.000 0.756 275 A CB -0.004 18.999 19.000 0.005 0.000 0.813 275 A HN -0.071 nan 8.150 nan 0.000 0.471 276 E N 1.820 122.118 120.200 0.163 0.000 2.652 276 E HA 0.034 4.383 4.350 -0.001 0.000 0.255 276 E C -2.094 174.515 176.600 0.015 0.000 0.952 276 E CA -1.085 55.364 56.400 0.082 0.000 0.947 276 E CB 0.306 30.040 29.700 0.056 0.000 0.912 276 E HN 0.402 nan 8.360 nan 0.000 0.489 277 P HA 0.197 nan 4.420 nan 0.000 0.272 277 P C -2.365 174.786 177.300 -0.247 0.000 1.230 277 P CA -1.088 61.940 63.100 -0.121 0.000 0.788 277 P CB -0.003 31.631 31.700 -0.109 0.000 0.949 278 P HA 0.129 nan 4.420 nan 0.000 0.276 278 P C -0.130 176.960 177.300 -0.351 0.000 1.252 278 P CA -0.142 62.734 63.100 -0.372 0.000 0.802 278 P CB 0.380 31.895 31.700 -0.308 0.000 1.035 279 H N -0.419 118.600 119.070 -0.085 0.000 2.928 279 H HA 0.144 4.700 4.556 -0.001 0.000 0.338 279 H C 0.031 175.335 175.328 -0.040 0.000 1.047 279 H CA 0.238 56.259 56.048 -0.044 0.000 1.435 279 H CB 0.313 30.064 29.762 -0.019 0.000 1.428 279 H HN 0.088 nan 8.280 nan 0.000 0.590 280 V N 5.369 125.352 119.914 0.115 0.000 2.513 280 V HA 0.268 4.387 4.120 -0.001 0.000 0.299 280 V C -0.128 176.025 176.094 0.098 0.000 1.035 280 V CA -0.720 61.646 62.300 0.110 0.000 0.889 280 V CB 1.812 33.719 31.823 0.139 0.000 0.988 280 V HN 0.374 nan 8.190 nan 0.000 0.440 281 L N 4.438 125.712 121.223 0.086 0.000 2.370 281 L HA 0.563 4.903 4.340 -0.001 0.000 0.266 281 L C 0.640 177.547 176.870 0.062 0.000 1.002 281 L CA -0.227 54.652 54.840 0.066 0.000 0.818 281 L CB 1.887 43.977 42.059 0.052 0.000 1.325 281 L HN 0.712 nan 8.230 nan 0.000 0.418 282 I N -2.191 118.414 120.570 0.058 0.000 3.793 282 I HA 0.241 4.411 4.170 -0.001 0.000 0.315 282 I C 0.137 176.282 176.117 0.048 0.000 1.275 282 I CA -0.082 61.249 61.300 0.051 0.000 1.214 282 I CB 0.154 38.188 38.000 0.056 0.000 1.018 282 I HN 0.633 nan 8.210 nan 0.000 0.439 283 S N 1.835 117.561 115.700 0.044 0.000 3.667 283 S HA -0.204 4.266 4.470 -0.001 0.000 0.405 283 S C 0.129 174.747 174.600 0.031 0.000 0.913 283 S CA 0.626 58.847 58.200 0.035 0.000 1.288 283 S CB -1.308 61.913 63.200 0.035 0.000 0.905 283 S HN 0.850 nan 8.310 nan 0.000 0.550 284 R N 1.087 121.605 120.500 0.029 0.000 2.502 284 R HA 0.511 4.850 4.340 -0.001 0.000 0.300 284 R C -3.158 173.138 176.300 -0.007 0.000 0.984 284 R CA -1.993 54.116 56.100 0.015 0.000 0.882 284 R CB 1.045 31.366 30.300 0.035 0.000 1.180 284 R HN 0.033 nan 8.270 nan 0.000 0.444 285 P HA 0.104 nan 4.420 nan 0.000 0.271 285 P C -0.808 176.452 177.300 -0.066 0.000 1.220 285 P CA -0.078 63.001 63.100 -0.036 0.000 0.768 285 P CB 1.137 32.816 31.700 -0.035 0.000 0.848 286 S N 1.597 117.265 115.700 -0.055 0.000 2.593 286 S HA 0.358 4.827 4.470 -0.001 0.000 0.300 286 S C 0.245 174.772 174.600 -0.121 0.000 1.267 286 S CA 0.582 58.737 58.200 -0.075 0.000 1.065 286 S CB -0.366 62.811 63.200 -0.038 0.000 0.807 286 S HN 0.691 nan 8.310 nan 0.000 0.499 287 A N 4.385 127.081 122.820 -0.207 0.000 2.567 287 A HA 0.650 4.970 4.320 -0.001 0.000 0.291 287 A C -3.208 174.171 177.584 -0.340 0.000 1.048 287 A CA -1.438 50.463 52.037 -0.226 0.000 0.661 287 A CB 0.054 18.924 19.000 -0.216 0.000 1.288 287 A HN 0.542 nan 8.150 nan 0.000 0.424 288 P HA 0.468 nan 4.420 nan 0.000 0.268 288 P C -0.995 176.165 177.300 -0.234 0.000 1.205 288 P CA 0.378 63.394 63.100 -0.141 0.000 0.771 288 P CB 0.040 31.708 31.700 -0.053 0.000 0.858 289 F N 1.204 121.162 119.950 0.013 0.000 2.394 289 F HA 0.379 4.905 4.527 -0.000 0.000 0.340 289 F C 1.346 177.152 175.800 0.009 0.000 1.105 289 F CA 0.055 58.062 58.000 0.011 0.000 1.124 289 F CB 0.970 39.981 39.000 0.017 0.000 1.145 289 F HN 0.231 nan 8.300 nan 0.000 0.505 290 T N -1.494 113.182 114.554 0.204 0.000 2.927 290 T HA 0.286 4.636 4.350 -0.001 0.000 0.286 290 T C 0.850 175.626 174.700 0.127 0.000 1.040 290 T CA -0.723 61.448 62.100 0.118 0.000 1.010 290 T CB 1.551 70.458 68.868 0.065 0.000 1.177 290 T HN 0.711 nan 8.240 nan 0.000 0.546 291 E N 0.014 120.258 120.200 0.075 0.000 2.153 291 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 291 E C 2.106 178.746 176.600 0.067 0.000 0.988 291 E CA 1.146 57.581 56.400 0.057 0.000 0.811 291 E CB -0.428 29.293 29.700 0.034 0.000 0.746 291 E HN 0.740 nan 8.360 nan 0.000 0.466 292 A N 0.833 123.694 122.820 0.068 0.000 1.872 292 A HA -0.157 4.163 4.320 -0.001 0.000 0.214 292 A C 2.340 179.982 177.584 0.096 0.000 1.187 292 A CA 1.756 53.833 52.037 0.067 0.000 0.614 292 A CB -0.719 18.310 19.000 0.049 0.000 0.826 292 A HN 0.426 nan 8.150 nan 0.000 0.442 293 S N -0.494 115.281 115.700 0.125 0.000 2.382 293 S HA -0.201 4.269 4.470 -0.001 0.000 0.228 293 S C 2.079 176.856 174.600 0.296 0.000 1.027 293 S CA 1.671 59.979 58.200 0.180 0.000 0.991 293 S CB -0.562 62.718 63.200 0.133 0.000 0.823 293 S HN 0.545 nan 8.310 nan 0.000 0.469 294 M N 0.532 120.299 119.600 0.278 0.000 2.064 294 M HA -0.001 4.479 4.480 -0.001 0.000 0.260 294 M C 2.136 178.432 176.300 -0.007 0.000 1.073 294 M CA 1.589 56.931 55.300 0.070 0.000 1.124 294 M CB -0.223 32.337 32.600 -0.066 0.000 1.326 294 M HN 0.228 nan 8.290 nan 0.000 0.410 295 M N 0.225 119.840 119.600 0.026 0.000 2.213 295 M HA -0.187 4.293 4.480 -0.001 0.000 0.263 295 M C 2.238 178.576 176.300 0.064 0.000 1.062 295 M CA 1.585 56.906 55.300 0.034 0.000 1.105 295 M CB -1.258 31.379 32.600 0.062 0.000 1.385 295 M HN 0.579 nan 8.290 nan 0.000 0.417 296 M N -0.699 118.956 119.600 0.092 0.000 2.200 296 M HA -0.007 4.473 4.480 -0.001 0.000 0.265 296 M C 1.990 178.354 176.300 0.106 0.000 1.066 296 M CA 1.816 57.192 55.300 0.126 0.000 1.127 296 M CB -0.735 31.940 32.600 0.124 0.000 1.379 296 M HN -0.043 nan 8.290 nan 0.000 0.420 297 S N 0.889 116.640 115.700 0.085 0.000 2.371 297 S HA 0.085 4.555 4.470 -0.001 0.000 0.224 297 S C 1.872 176.448 174.600 -0.040 0.000 1.029 297 S CA 1.434 59.666 58.200 0.054 0.000 0.978 297 S CB -0.547 62.727 63.200 0.125 0.000 0.833 297 S HN 0.575 nan 8.310 nan 0.000 0.466 298 L N 1.358 122.523 121.223 -0.098 0.000 2.017 298 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 298 L C 2.996 179.837 176.870 -0.048 0.000 1.073 298 L CA 1.724 56.483 54.840 -0.135 0.000 0.745 298 L CB -1.379 40.577 42.059 -0.172 0.000 0.894 298 L HN 0.483 nan 8.230 nan 0.000 0.432 299 T N -2.504 112.042 114.554 -0.013 0.000 2.777 299 T HA -0.259 4.090 4.350 -0.001 0.000 0.266 299 T C 1.871 176.414 174.700 -0.262 0.000 1.040 299 T CA 1.327 63.414 62.100 -0.022 0.000 1.141 299 T CB -0.247 68.697 68.868 0.127 0.000 0.868 299 T HN 0.216 nan 8.240 nan 0.000 0.444 300 K N 0.328 120.558 120.400 -0.283 0.000 2.097 300 K HA -0.025 4.295 4.320 -0.001 0.000 0.206 300 K C 2.287 178.710 176.600 -0.295 0.000 1.049 300 K CA 1.176 57.161 56.287 -0.504 0.000 0.933 300 K CB -0.303 32.100 32.500 -0.162 0.000 0.717 300 K HN 0.331 nan 8.250 nan 0.000 0.442 301 L N 0.859 122.004 121.223 -0.130 0.000 2.072 301 L HA 0.007 4.346 4.340 -0.001 0.000 0.205 301 L C 2.155 179.007 176.870 -0.030 0.000 1.079 301 L CA 1.957 56.771 54.840 -0.044 0.000 0.752 301 L CB -0.729 41.340 42.059 0.016 0.000 0.906 301 L HN 0.174 nan 8.230 nan 0.000 0.436 302 A N -0.572 122.233 122.820 -0.024 0.000 1.902 302 A HA -0.298 4.022 4.320 -0.001 0.000 0.217 302 A C 2.082 179.635 177.584 -0.051 0.000 1.181 302 A CA 1.955 54.016 52.037 0.040 0.000 0.623 302 A CB -1.113 17.962 19.000 0.125 0.000 0.818 302 A HN 0.607 nan 8.150 nan 0.000 0.443 303 D N -0.723 119.570 120.400 -0.179 0.000 2.097 303 D HA -0.160 4.480 4.640 -0.001 0.000 0.195 303 D C 1.990 178.191 176.300 -0.165 0.000 0.989 303 D CA 1.723 55.591 54.000 -0.219 0.000 0.827 303 D CB -0.073 40.493 40.800 -0.391 0.000 0.966 303 D HN 0.438 nan 8.370 nan 0.000 0.456 304 K N -0.020 120.289 120.400 -0.153 0.000 2.026 304 K HA -0.142 4.178 4.320 -0.001 0.000 0.208 304 K C 2.223 178.763 176.600 -0.100 0.000 1.048 304 K CA 1.287 57.498 56.287 -0.126 0.000 0.929 304 K CB -0.105 32.366 32.500 -0.048 0.000 0.713 304 K HN 0.328 nan 8.250 nan 0.000 0.439 305 E N 0.800 121.008 120.200 0.013 0.000 2.153 305 E HA -0.153 4.197 4.350 -0.001 0.000 0.194 305 E C 2.056 178.685 176.600 0.050 0.000 0.988 305 E CA 0.672 57.128 56.400 0.093 0.000 0.811 305 E CB -0.048 29.712 29.700 0.099 0.000 0.746 305 E HN 0.253 nan 8.360 nan 0.000 0.466 306 L N 0.429 121.645 121.223 -0.011 0.000 2.046 306 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 306 L C 2.438 179.285 176.870 -0.038 0.000 1.077 306 L CA 0.717 55.541 54.840 -0.028 0.000 0.747 306 L CB -0.319 41.661 42.059 -0.131 0.000 0.896 306 L HN 0.053 nan 8.230 nan 0.000 0.432 307 V N -0.876 118.970 119.914 -0.112 0.000 2.343 307 V HA -0.305 3.815 4.120 -0.001 0.000 0.247 307 V C 2.489 178.533 176.094 -0.083 0.000 1.051 307 V CA 1.654 63.871 62.300 -0.139 0.000 1.036 307 V CB -0.795 30.877 31.823 -0.251 0.000 0.654 307 V HN 0.462 nan 8.190 nan 0.000 0.451 308 H N -1.139 117.946 119.070 0.026 0.000 2.423 308 H HA -0.047 4.509 4.556 -0.001 0.000 0.297 308 H C 2.163 177.540 175.328 0.081 0.000 1.075 308 H CA 1.704 57.776 56.048 0.040 0.000 1.342 308 H CB -0.248 29.523 29.762 0.015 0.000 1.395 308 H HN 0.369 nan 8.280 nan 0.000 0.530 309 M N 0.343 120.053 119.600 0.184 0.000 2.159 309 M HA -0.116 4.364 4.480 -0.001 0.000 0.263 309 M C 1.901 178.376 176.300 0.291 0.000 1.063 309 M CA 1.291 56.720 55.300 0.214 0.000 1.110 309 M CB -0.032 32.653 32.600 0.142 0.000 1.374 309 M HN 0.110 nan 8.290 nan 0.000 0.411 310 I N -0.736 119.929 120.570 0.160 0.000 2.252 310 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 310 I C 2.307 178.477 176.117 0.089 0.000 1.102 310 I CA 1.084 62.447 61.300 0.106 0.000 1.385 310 I CB -0.477 37.562 38.000 0.066 0.000 1.064 310 I HN 0.247 nan 8.210 nan 0.000 0.414 311 S N 0.090 115.861 115.700 0.119 0.000 2.382 311 S HA -0.232 4.237 4.470 -0.001 0.000 0.228 311 S C 1.551 176.210 174.600 0.099 0.000 1.027 311 S CA 1.371 59.632 58.200 0.102 0.000 0.991 311 S CB -0.448 62.830 63.200 0.131 0.000 0.823 311 S HN 0.612 nan 8.310 nan 0.000 0.469 312 W N 2.715 123.986 121.300 -0.048 0.000 2.333 312 W HA -0.214 4.446 4.660 -0.000 0.000 0.316 312 W C 2.394 178.807 176.519 -0.177 0.000 1.215 312 W CA 1.543 58.831 57.345 -0.094 0.000 1.278 312 W CB -0.944 28.463 29.460 -0.087 0.000 1.154 312 W HN 0.217 nan 8.180 nan 0.000 0.486 313 A N 0.793 123.300 122.820 -0.522 0.000 1.908 313 A HA -0.252 4.068 4.320 -0.001 0.000 0.218 313 A C 1.951 179.049 177.584 -0.810 0.000 1.181 313 A CA 2.264 53.599 52.037 -1.170 0.000 0.627 313 A CB -0.845 17.439 19.000 -1.194 0.000 0.818 313 A HN 0.463 nan 8.150 nan 0.000 0.445 314 K N -0.178 120.039 120.400 -0.305 0.000 2.209 314 K HA -0.095 4.224 4.320 -0.001 0.000 0.204 314 K C 1.510 178.065 176.600 -0.075 0.000 1.048 314 K CA 1.344 57.616 56.287 -0.025 0.000 0.940 314 K CB -0.102 32.420 32.500 0.036 0.000 0.729 314 K HN 0.413 nan 8.250 nan 0.000 0.451 315 K N 0.678 120.974 120.400 -0.174 0.000 2.487 315 K HA 0.107 4.427 4.320 -0.001 0.000 0.192 315 K C 0.260 176.740 176.600 -0.200 0.000 1.027 315 K CA 0.204 56.406 56.287 -0.142 0.000 1.054 315 K CB 0.168 32.606 32.500 -0.103 0.000 0.824 315 K HN 0.140 nan 8.250 nan 0.000 0.510 316 I N 3.309 123.696 120.570 -0.304 0.000 2.396 316 I HA 0.087 4.256 4.170 -0.001 0.000 0.289 316 I C -2.276 173.775 176.117 -0.111 0.000 1.056 316 I CA -2.401 58.729 61.300 -0.283 0.000 1.365 316 I CB 0.548 38.288 38.000 -0.433 0.000 1.407 316 I HN -0.275 nan 8.210 nan 0.000 0.509 317 P HA -0.036 nan 4.420 nan 0.000 0.260 317 P C 0.895 178.182 177.300 -0.022 0.000 1.172 317 P CA 0.915 63.984 63.100 -0.052 0.000 0.760 317 P CB 0.512 32.172 31.700 -0.067 0.000 0.773 318 G N 2.755 111.555 108.800 0.001 0.000 2.284 318 G HA2 -0.402 3.558 3.960 -0.001 0.000 0.247 318 G HA3 -0.402 3.558 3.960 -0.001 0.000 0.247 318 G C 0.950 175.857 174.900 0.013 0.000 1.012 318 G CA 0.284 45.389 45.100 0.008 0.000 0.618 318 G HN 0.492 nan 8.290 nan 0.000 0.521 319 F N 2.261 122.151 119.950 -0.100 0.000 2.091 319 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 319 F C 2.815 178.573 175.800 -0.070 0.000 1.103 319 F CA 3.350 61.287 58.000 -0.105 0.000 1.228 319 F CB -0.362 38.538 39.000 -0.167 0.000 0.984 319 F HN 0.509 nan 8.300 nan 0.000 0.477 320 V N -2.357 117.570 119.914 0.021 0.000 2.913 320 V HA -0.133 3.987 4.120 -0.001 0.000 0.260 320 V C 1.875 177.913 176.094 -0.094 0.000 1.098 320 V CA 1.724 63.998 62.300 -0.042 0.000 1.121 320 V CB -0.882 30.962 31.823 0.035 0.000 0.714 320 V HN 0.229 nan 8.190 nan 0.000 0.487 321 E N 0.488 120.636 120.200 -0.087 0.000 2.274 321 E HA 0.172 4.522 4.350 -0.001 0.000 0.194 321 E C 0.918 177.455 176.600 -0.105 0.000 0.996 321 E CA 0.197 56.554 56.400 -0.071 0.000 0.840 321 E CB -0.292 29.383 29.700 -0.041 0.000 0.772 321 E HN 0.698 nan 8.360 nan 0.000 0.491 322 L N 1.008 122.117 121.223 -0.191 0.000 2.482 322 L HA 0.020 4.360 4.340 -0.001 0.000 0.273 322 L C 0.713 177.490 176.870 -0.156 0.000 1.228 322 L CA -0.267 54.450 54.840 -0.206 0.000 0.827 322 L CB 0.276 42.109 42.059 -0.375 0.000 1.099 322 L HN 0.083 nan 8.230 nan 0.000 0.494 323 S N 1.533 117.181 115.700 -0.087 0.000 2.572 323 S HA 0.016 4.486 4.470 -0.001 0.000 0.279 323 S C 1.083 175.662 174.600 -0.035 0.000 1.341 323 S CA -0.719 57.465 58.200 -0.025 0.000 1.043 323 S CB 0.896 64.122 63.200 0.044 0.000 0.887 323 S HN 0.609 nan 8.310 nan 0.000 0.516 324 L N 1.954 123.176 121.223 -0.003 0.000 2.189 324 L HA -0.067 4.272 4.340 -0.001 0.000 0.214 324 L C 1.797 178.693 176.870 0.043 0.000 1.097 324 L CA 1.865 56.705 54.840 0.001 0.000 0.764 324 L CB -1.338 40.738 42.059 0.027 0.000 0.900 324 L HN 0.933 nan 8.230 nan 0.000 0.436 325 F N 1.062 120.982 119.950 -0.050 0.000 2.146 325 F HA -0.217 4.310 4.527 -0.001 0.000 0.298 325 F C 2.207 177.986 175.800 -0.035 0.000 1.096 325 F CA 1.811 59.793 58.000 -0.031 0.000 1.275 325 F CB -0.181 38.803 39.000 -0.027 0.000 1.008 325 F HN 0.160 nan 8.300 nan 0.000 0.480 326 D N -0.038 120.317 120.400 -0.076 0.000 2.117 326 D HA -0.162 4.478 4.640 -0.001 0.000 0.198 326 D C 2.250 178.422 176.300 -0.214 0.000 0.982 326 D CA 1.198 55.085 54.000 -0.188 0.000 0.828 326 D CB -0.488 40.262 40.800 -0.084 0.000 0.967 326 D HN 0.467 nan 8.370 nan 0.000 0.464 327 Q N 0.319 119.970 119.800 -0.249 0.000 2.077 327 Q HA -0.127 4.212 4.340 -0.001 0.000 0.206 327 Q C 2.398 178.417 176.000 0.032 0.000 0.989 327 Q CA 1.060 56.724 55.803 -0.233 0.000 0.853 327 Q CB -0.101 28.470 28.738 -0.279 0.000 0.907 327 Q HN 0.149 nan 8.270 nan 0.000 0.418 328 V N 1.647 121.529 119.914 -0.053 0.000 2.261 328 V HA -0.298 3.822 4.120 -0.001 0.000 0.246 328 V C 2.398 178.443 176.094 -0.081 0.000 1.047 328 V CA 2.352 64.628 62.300 -0.041 0.000 1.015 328 V CB -0.704 31.079 31.823 -0.067 0.000 0.642 328 V HN 0.459 nan 8.190 nan 0.000 0.446 329 R N 0.268 120.618 120.500 -0.251 0.000 2.115 329 R HA -0.088 4.252 4.340 -0.001 0.000 0.230 329 R C 2.156 178.411 176.300 -0.076 0.000 1.111 329 R CA 1.533 57.491 56.100 -0.238 0.000 0.976 329 R CB -0.646 29.369 30.300 -0.476 0.000 0.870 329 R HN 0.393 nan 8.270 nan 0.000 0.445 330 L N 0.904 122.118 121.223 -0.014 0.000 2.027 330 L HA -0.102 4.238 4.340 -0.001 0.000 0.206 330 L C 2.555 179.524 176.870 0.164 0.000 1.074 330 L CA 1.183 56.079 54.840 0.094 0.000 0.745 330 L CB -0.389 41.778 42.059 0.180 0.000 0.898 330 L HN 0.157 nan 8.230 nan 0.000 0.433 331 L N -0.573 120.773 121.223 0.205 0.000 2.093 331 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 331 L C 2.518 179.566 176.870 0.296 0.000 1.085 331 L CA 1.170 56.154 54.840 0.240 0.000 0.755 331 L CB -0.437 41.750 42.059 0.213 0.000 0.904 331 L HN 0.274 nan 8.230 nan 0.000 0.435 332 E N -0.276 120.054 120.200 0.217 0.000 2.153 332 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 332 E C 2.223 179.083 176.600 0.434 0.000 0.988 332 E CA 1.530 58.108 56.400 0.295 0.000 0.811 332 E CB -0.006 29.769 29.700 0.125 0.000 0.746 332 E HN 0.570 nan 8.360 nan 0.000 0.466 333 S N 0.161 115.990 115.700 0.214 0.000 2.439 333 S HA -0.068 4.401 4.470 -0.001 0.000 0.224 333 S C 2.330 177.056 174.600 0.209 0.000 1.029 333 S CA 0.584 58.843 58.200 0.099 0.000 0.946 333 S CB -0.211 62.962 63.200 -0.046 0.000 0.797 333 S HN 0.514 nan 8.310 nan 0.000 0.504 334 C N 1.254 120.678 119.300 0.206 0.000 2.912 334 C HA 0.376 4.836 4.460 -0.001 0.000 0.274 334 C C 2.578 177.630 174.990 0.103 0.000 1.248 334 C CA -0.483 58.613 59.018 0.131 0.000 1.694 334 C CB -1.669 26.159 27.740 0.146 0.000 2.024 334 C HN 0.775 nan 8.230 nan 0.000 0.605 335 W N 2.351 123.726 121.300 0.124 0.000 2.280 335 W HA -0.361 4.298 4.660 -0.001 0.000 0.332 335 W C 2.036 178.584 176.519 0.048 0.000 1.300 335 W CA 1.999 59.394 57.345 0.084 0.000 1.274 335 W CB -1.661 27.849 29.460 0.084 0.000 1.141 335 W HN 0.357 nan 8.180 nan 0.000 0.474 336 M N 1.732 120.865 119.600 -0.779 0.000 2.149 336 M HA -0.165 4.315 4.480 -0.001 0.000 0.261 336 M C 2.280 178.426 176.300 -0.256 0.000 1.064 336 M CA 2.323 57.219 55.300 -0.674 0.000 1.102 336 M CB -0.868 31.102 32.600 -1.050 0.000 1.369 336 M HN 0.183 nan 8.290 nan 0.000 0.408 337 E N -0.979 119.102 120.200 -0.199 0.000 2.077 337 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 337 E C 1.839 178.424 176.600 -0.025 0.000 0.989 337 E CA 1.679 58.037 56.400 -0.070 0.000 0.800 337 E CB -0.071 29.615 29.700 -0.023 0.000 0.746 337 E HN 0.417 nan 8.360 nan 0.000 0.452 338 V N 1.358 121.264 119.914 -0.012 0.000 2.427 338 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 338 V C 2.362 178.422 176.094 -0.056 0.000 1.051 338 V CA 1.273 63.543 62.300 -0.050 0.000 1.048 338 V CB -0.401 31.381 31.823 -0.068 0.000 0.666 338 V HN 0.313 nan 8.190 nan 0.000 0.456 339 L N -1.134 120.090 121.223 0.001 0.000 2.046 339 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 339 L C 2.523 179.397 176.870 0.007 0.000 1.077 339 L CA 1.815 56.673 54.840 0.030 0.000 0.747 339 L CB -0.420 41.705 42.059 0.110 0.000 0.896 339 L HN 0.320 nan 8.230 nan 0.000 0.432 340 M N -1.551 118.045 119.600 -0.007 0.000 2.254 340 M HA -0.200 4.280 4.480 -0.001 0.000 0.265 340 M C 2.237 178.533 176.300 -0.007 0.000 1.066 340 M CA 1.360 56.651 55.300 -0.016 0.000 1.123 340 M CB -0.151 32.445 32.600 -0.006 0.000 1.388 340 M HN 0.239 nan 8.290 nan 0.000 0.425 341 M N 0.525 120.134 119.600 0.014 0.000 2.132 341 M HA 0.006 4.486 4.480 -0.001 0.000 0.263 341 M C 2.008 178.355 176.300 0.078 0.000 1.065 341 M CA 1.829 57.152 55.300 0.040 0.000 1.122 341 M CB -0.994 31.629 32.600 0.039 0.000 1.365 341 M HN 0.206 nan 8.290 nan 0.000 0.411 342 G N 0.235 109.081 108.800 0.077 0.000 2.440 342 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 342 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 342 G C 1.431 176.321 174.900 -0.017 0.000 1.154 342 G CA 1.157 46.311 45.100 0.090 0.000 0.767 342 G HN 0.514 nan 8.290 nan 0.000 0.552 343 L N 0.340 121.518 121.223 -0.075 0.000 2.042 343 L HA -0.001 4.339 4.340 -0.001 0.000 0.210 343 L C 2.757 179.506 176.870 -0.202 0.000 1.076 343 L CA 1.909 56.627 54.840 -0.202 0.000 0.749 343 L CB -0.386 41.483 42.059 -0.318 0.000 0.893 343 L HN 0.272 nan 8.230 nan 0.000 0.432 344 M N -2.130 117.398 119.600 -0.120 0.000 2.200 344 M HA -0.210 4.270 4.480 -0.001 0.000 0.265 344 M C 2.168 178.403 176.300 -0.109 0.000 1.066 344 M CA 1.853 57.102 55.300 -0.085 0.000 1.127 344 M CB -0.650 31.962 32.600 0.020 0.000 1.379 344 M HN 0.581 nan 8.290 nan 0.000 0.420 345 W N 1.770 122.854 121.300 -0.361 0.000 2.388 345 W HA -0.150 4.509 4.660 -0.000 0.000 0.294 345 W C 1.770 178.096 176.519 -0.322 0.000 1.212 345 W CA 1.277 58.328 57.345 -0.489 0.000 1.271 345 W CB -0.171 28.630 29.460 -1.098 0.000 1.126 345 W HN 0.158 nan 8.180 nan 0.000 0.535 346 R N 0.004 120.311 120.500 -0.322 0.000 2.148 346 R HA -0.060 4.280 4.340 -0.001 0.000 0.223 346 R C 2.101 178.255 176.300 -0.243 0.000 1.088 346 R CA 1.529 57.444 56.100 -0.309 0.000 0.985 346 R CB -0.392 29.812 30.300 -0.160 0.000 0.880 346 R HN 0.007 nan 8.270 nan 0.000 0.451 347 S N 0.585 116.149 115.700 -0.226 0.000 2.548 347 S HA 0.020 4.490 4.470 -0.001 0.000 0.215 347 S C 1.574 176.089 174.600 -0.141 0.000 0.976 347 S CA -0.114 58.006 58.200 -0.133 0.000 0.908 347 S CB 0.080 63.171 63.200 -0.183 0.000 0.781 347 S HN 0.111 nan 8.310 nan 0.000 0.519 348 I N 3.039 123.444 120.570 -0.274 0.000 2.145 348 I HA -0.239 3.930 4.170 -0.001 0.000 0.244 348 I C 0.769 176.709 176.117 -0.295 0.000 1.075 348 I CA 1.631 62.762 61.300 -0.281 0.000 1.332 348 I CB -0.044 37.684 38.000 -0.453 0.000 1.033 348 I HN 0.098 nan 8.210 nan 0.000 0.410 349 D N -0.756 119.381 120.400 -0.439 0.000 2.370 349 D HA 0.077 4.717 4.640 -0.001 0.000 0.230 349 D C -0.277 175.568 176.300 -0.758 0.000 1.143 349 D CA 0.353 54.017 54.000 -0.560 0.000 0.834 349 D CB -0.347 40.062 40.800 -0.652 0.000 0.944 349 D HN 0.520 nan 8.370 nan 0.000 0.504 350 H N -0.007 118.966 119.070 -0.161 0.000 2.429 350 H HA 0.205 4.760 4.556 -0.001 0.000 0.231 350 H C -2.341 172.924 175.328 -0.106 0.000 1.416 350 H CA -1.470 54.502 56.048 -0.126 0.000 1.443 350 H CB 0.922 30.604 29.762 -0.135 0.000 1.591 350 H HN -0.055 nan 8.280 nan 0.000 0.507 351 P HA -0.002 nan 4.420 nan 0.000 0.266 351 P C 1.197 178.492 177.300 -0.008 0.000 1.193 351 P CA 1.298 64.383 63.100 -0.025 0.000 0.770 351 P CB 1.047 32.725 31.700 -0.036 0.000 0.836 352 G N 1.646 110.438 108.800 -0.013 0.000 2.212 352 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.266 352 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.266 352 G C 0.027 174.918 174.900 -0.015 0.000 0.978 352 G CA 0.490 45.587 45.100 -0.006 0.000 0.632 352 G HN 0.621 nan 8.290 nan 0.000 0.537 353 K N -0.639 119.742 120.400 -0.032 0.000 2.328 353 K HA 0.779 5.099 4.320 -0.001 0.000 0.246 353 K C -0.455 176.058 176.600 -0.145 0.000 0.955 353 K CA -0.878 55.369 56.287 -0.067 0.000 0.817 353 K CB 2.068 34.537 32.500 -0.053 0.000 1.208 353 K HN 0.064 nan 8.250 nan 0.000 0.432 354 L N 3.609 124.704 121.223 -0.213 0.000 2.318 354 L HA 0.376 4.716 4.340 -0.001 0.000 0.277 354 L C -0.629 176.016 176.870 -0.375 0.000 1.008 354 L CA -0.785 53.808 54.840 -0.412 0.000 0.846 354 L CB 1.015 42.696 42.059 -0.630 0.000 1.220 354 L HN 0.485 nan 8.230 nan 0.000 0.423 355 I N 3.578 123.930 120.570 -0.364 0.000 2.213 355 I HA 0.014 4.183 4.170 -0.001 0.000 0.295 355 I C 0.917 176.885 176.117 -0.248 0.000 1.172 355 I CA 0.228 61.374 61.300 -0.256 0.000 1.443 355 I CB -0.600 37.243 38.000 -0.261 0.000 1.491 355 I HN 0.555 nan 8.210 nan 0.000 0.652 356 F N 2.864 122.729 119.950 -0.141 0.000 2.186 356 F HA 0.059 4.585 4.527 -0.001 0.000 0.299 356 F C 1.416 177.182 175.800 -0.058 0.000 1.090 356 F CA 0.889 58.829 58.000 -0.100 0.000 1.307 356 F CB 0.047 38.982 39.000 -0.108 0.000 1.019 356 F HN 0.500 nan 8.300 nan 0.000 0.489 357 A N -1.941 120.957 122.820 0.130 0.000 2.608 357 A HA 0.486 4.805 4.320 -0.001 0.000 0.292 357 A C -2.123 175.476 177.584 0.024 0.000 1.066 357 A CA -1.083 50.997 52.037 0.070 0.000 0.676 357 A CB 0.243 19.299 19.000 0.094 0.000 1.277 357 A HN -0.157 nan 8.150 nan 0.000 0.413 358 P HA -0.180 nan 4.420 nan 0.000 0.216 358 P C 0.302 177.600 177.300 -0.003 0.000 1.154 358 P CA 2.157 65.235 63.100 -0.037 0.000 0.865 358 P CB 0.057 31.731 31.700 -0.042 0.000 0.789 359 D N -1.964 118.456 120.400 0.034 0.000 2.427 359 D HA 0.138 4.777 4.640 -0.001 0.000 0.224 359 D C 0.140 176.516 176.300 0.126 0.000 1.157 359 D CA -0.166 53.871 54.000 0.061 0.000 0.828 359 D CB -0.482 40.348 40.800 0.050 0.000 0.974 359 D HN 0.077 nan 8.370 nan 0.000 0.498 360 L N 0.516 121.814 121.223 0.125 0.000 2.527 360 L HA 0.306 4.645 4.340 -0.001 0.000 0.261 360 L C -1.589 175.360 176.870 0.132 0.000 1.534 360 L CA -0.740 54.194 54.840 0.157 0.000 0.757 360 L CB 1.268 43.389 42.059 0.104 0.000 0.999 360 L HN -0.174 nan 8.230 nan 0.000 0.517 361 V N 3.202 123.183 119.914 0.113 0.000 2.364 361 V HA 0.464 4.584 4.120 -0.001 0.000 0.272 361 V C 0.219 176.353 176.094 0.066 0.000 1.036 361 V CA -0.306 62.028 62.300 0.057 0.000 0.880 361 V CB 1.381 33.197 31.823 -0.012 0.000 0.991 361 V HN 0.374 nan 8.190 nan 0.000 0.460 362 L N 3.703 124.955 121.223 0.047 0.000 2.334 362 L HA 0.650 4.990 4.340 -0.001 0.000 0.273 362 L C -0.334 176.553 176.870 0.028 0.000 1.013 362 L CA -0.642 54.213 54.840 0.024 0.000 0.816 362 L CB 1.992 44.044 42.059 -0.012 0.000 1.278 362 L HN 0.513 nan 8.230 nan 0.000 0.431 363 D N 0.061 120.513 120.400 0.086 0.000 2.332 363 D HA 0.226 4.865 4.640 -0.001 0.000 0.252 363 D C 0.874 177.276 176.300 0.169 0.000 1.050 363 D CA -0.461 53.593 54.000 0.090 0.000 0.970 363 D CB 1.572 42.424 40.800 0.086 0.000 1.141 363 D HN 0.387 nan 8.370 nan 0.000 0.485 364 R N 0.759 121.347 120.500 0.146 0.000 2.096 364 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 364 R C 0.420 176.818 176.300 0.163 0.000 1.127 364 R CA 1.527 57.748 56.100 0.201 0.000 0.968 364 R CB -0.019 30.355 30.300 0.124 0.000 0.861 364 R HN 0.493 nan 8.270 nan 0.000 0.440 365 D N 0.285 120.750 120.400 0.108 0.000 2.312 365 D HA -0.097 4.543 4.640 -0.001 0.000 0.211 365 D C 1.196 177.540 176.300 0.074 0.000 0.964 365 D CA 0.899 54.943 54.000 0.074 0.000 0.877 365 D CB 0.023 40.858 40.800 0.058 0.000 0.924 365 D HN 0.448 nan 8.370 nan 0.000 0.515 366 E N -0.060 120.208 120.200 0.114 0.000 2.358 366 E HA 0.035 4.385 4.350 -0.001 0.000 0.195 366 E C 1.891 178.520 176.600 0.048 0.000 1.010 366 E CA 0.443 56.907 56.400 0.108 0.000 0.856 366 E CB 0.068 29.854 29.700 0.144 0.000 0.795 366 E HN 0.211 nan 8.360 nan 0.000 0.504 367 G N 1.117 109.928 108.800 0.019 0.000 2.920 367 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.208 367 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.208 367 G C 1.211 175.958 174.900 -0.255 0.000 1.159 367 G CA -0.070 44.814 45.100 -0.360 0.000 0.784 367 G HN 0.065 nan 8.290 nan 0.000 0.535 368 K N 0.084 120.427 120.400 -0.096 0.000 2.400 368 K HA 0.039 4.358 4.320 -0.001 0.000 0.194 368 K C 2.193 178.767 176.600 -0.043 0.000 1.033 368 K CA 0.659 56.909 56.287 -0.062 0.000 1.021 368 K CB 0.036 32.525 32.500 -0.018 0.000 0.808 368 K HN 0.486 nan 8.250 nan 0.000 0.505 369 C N -0.747 118.531 119.300 -0.037 0.000 2.562 369 C HA 0.225 4.685 4.460 -0.001 0.000 0.266 369 C C 0.711 175.689 174.990 -0.020 0.000 1.382 369 C CA -0.766 58.246 59.018 -0.010 0.000 1.742 369 C CB -0.874 26.880 27.740 0.024 0.000 1.812 369 C HN -0.139 nan 8.230 nan 0.000 0.559 370 V N 1.819 121.698 119.914 -0.058 0.000 2.407 370 V HA 0.326 4.446 4.120 -0.001 0.000 0.291 370 V C -0.119 175.966 176.094 -0.015 0.000 1.018 370 V CA -0.339 61.941 62.300 -0.032 0.000 0.842 370 V CB 1.345 33.134 31.823 -0.057 0.000 0.996 370 V HN 0.434 nan 8.190 nan 0.000 0.426 371 E N 3.143 123.355 120.200 0.021 0.000 2.480 371 E HA 0.320 4.670 4.350 -0.001 0.000 0.258 371 E C 1.309 177.979 176.600 0.117 0.000 0.984 371 E CA 1.180 57.597 56.400 0.028 0.000 0.930 371 E CB 0.435 30.136 29.700 0.002 0.000 0.936 371 E HN 1.083 nan 8.360 nan 0.000 0.466 372 G N 4.273 113.117 108.800 0.074 0.000 2.225 372 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.254 372 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.254 372 G C 0.762 175.674 174.900 0.019 0.000 0.988 372 G CA 0.301 45.480 45.100 0.131 0.000 0.625 372 G HN 0.643 nan 8.290 nan 0.000 0.527 373 I N -0.093 120.370 120.570 -0.178 0.000 2.852 373 I HA 0.173 4.343 4.170 -0.001 0.000 0.264 373 I C 2.489 178.298 176.117 -0.513 0.000 1.179 373 I CA 0.857 61.840 61.300 -0.528 0.000 1.480 373 I CB 0.022 37.574 38.000 -0.747 0.000 1.111 373 I HN 0.270 nan 8.210 nan 0.000 0.441 374 L N 1.084 122.092 121.223 -0.358 0.000 2.079 374 L HA -0.272 4.067 4.340 -0.001 0.000 0.210 374 L C 2.365 179.197 176.870 -0.062 0.000 1.081 374 L CA 1.948 56.654 54.840 -0.223 0.000 0.752 374 L CB -0.519 41.472 42.059 -0.114 0.000 0.896 374 L HN 0.269 nan 8.230 nan 0.000 0.433 375 E N -0.275 119.897 120.200 -0.048 0.000 2.085 375 E HA -0.252 4.098 4.350 -0.001 0.000 0.194 375 E C 2.176 178.809 176.600 0.055 0.000 0.994 375 E CA 1.908 58.317 56.400 0.015 0.000 0.801 375 E CB -0.188 29.523 29.700 0.019 0.000 0.743 375 E HN 0.645 nan 8.360 nan 0.000 0.453 376 I N 0.085 120.675 120.570 0.033 0.000 2.353 376 I HA -0.184 3.985 4.170 -0.001 0.000 0.248 376 I C 2.027 178.308 176.117 0.273 0.000 1.119 376 I CA 0.404 61.771 61.300 0.111 0.000 1.417 376 I CB -0.309 37.720 38.000 0.048 0.000 1.078 376 I HN 0.096 nan 8.210 nan 0.000 0.421 377 F N 1.659 121.614 119.950 0.008 0.000 2.134 377 F HA -0.211 4.315 4.527 -0.001 0.000 0.299 377 F C 2.328 178.142 175.800 0.023 0.000 1.097 377 F CA 1.102 59.120 58.000 0.030 0.000 1.264 377 F CB -1.020 37.999 39.000 0.031 0.000 1.001 377 F HN 0.141 nan 8.300 nan 0.000 0.479 378 D N -0.311 120.225 120.400 0.226 0.000 2.144 378 D HA -0.188 4.451 4.640 -0.001 0.000 0.199 378 D C 2.450 178.812 176.300 0.103 0.000 0.984 378 D CA 1.172 55.249 54.000 0.129 0.000 0.834 378 D CB -0.336 40.519 40.800 0.092 0.000 0.955 378 D HN 0.259 nan 8.370 nan 0.000 0.465 379 M N -0.065 119.607 119.600 0.120 0.000 2.099 379 M HA -0.099 4.381 4.480 -0.001 0.000 0.262 379 M C 2.368 178.729 176.300 0.102 0.000 1.067 379 M CA 1.033 56.403 55.300 0.117 0.000 1.124 379 M CB -0.240 32.455 32.600 0.158 0.000 1.353 379 M HN -0.016 nan 8.290 nan 0.000 0.410 380 L N -0.004 121.276 121.223 0.094 0.000 2.046 380 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 380 L C 2.363 179.238 176.870 0.009 0.000 1.077 380 L CA 1.085 55.949 54.840 0.041 0.000 0.747 380 L CB -0.619 41.427 42.059 -0.022 0.000 0.896 380 L HN 0.328 nan 8.230 nan 0.000 0.432 381 L N -0.630 120.597 121.223 0.008 0.000 2.093 381 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 381 L C 2.837 179.712 176.870 0.007 0.000 1.085 381 L CA 1.018 55.853 54.840 -0.008 0.000 0.755 381 L CB -0.639 41.425 42.059 0.008 0.000 0.904 381 L HN 0.244 nan 8.230 nan 0.000 0.435 382 A N -0.254 122.580 122.820 0.023 0.000 1.841 382 A HA -0.190 4.129 4.320 -0.001 0.000 0.214 382 A C 2.357 179.931 177.584 -0.017 0.000 1.195 382 A CA 2.279 54.322 52.037 0.009 0.000 0.611 382 A CB -1.026 17.991 19.000 0.027 0.000 0.835 382 A HN 0.347 nan 8.150 nan 0.000 0.443 383 T N 0.056 114.613 114.554 0.006 0.000 2.720 383 T HA -0.151 4.199 4.350 -0.001 0.000 0.268 383 T C 1.977 176.685 174.700 0.013 0.000 1.037 383 T CA 2.039 64.112 62.100 -0.045 0.000 1.144 383 T CB -0.684 68.227 68.868 0.071 0.000 0.864 383 T HN 0.554 nan 8.240 nan 0.000 0.444 384 T N 1.419 116.033 114.554 0.101 0.000 2.746 384 T HA -0.117 4.232 4.350 -0.001 0.000 0.267 384 T C 2.300 177.047 174.700 0.078 0.000 1.039 384 T CA 1.470 63.658 62.100 0.147 0.000 1.142 384 T CB -0.493 68.395 68.868 0.034 0.000 0.866 384 T HN 0.396 nan 8.240 nan 0.000 0.444 385 S N 0.528 116.234 115.700 0.009 0.000 2.399 385 S HA -0.146 4.323 4.470 -0.001 0.000 0.231 385 S C 2.179 176.756 174.600 -0.039 0.000 1.022 385 S CA 1.241 59.431 58.200 -0.017 0.000 0.983 385 S CB -0.182 63.003 63.200 -0.026 0.000 0.803 385 S HN 0.262 nan 8.310 nan 0.000 0.480 386 R N 0.313 120.752 120.500 -0.101 0.000 2.075 386 R HA 0.113 4.453 4.340 -0.001 0.000 0.232 386 R C 1.701 177.898 176.300 -0.172 0.000 1.126 386 R CA 1.664 57.646 56.100 -0.196 0.000 0.963 386 R CB -1.222 28.860 30.300 -0.362 0.000 0.858 386 R HN 0.468 nan 8.270 nan 0.000 0.435 387 F N 0.554 120.490 119.950 -0.024 0.000 2.216 387 F HA 0.006 4.532 4.527 -0.001 0.000 0.300 387 F C 2.452 178.258 175.800 0.009 0.000 1.085 387 F CA 1.543 59.549 58.000 0.010 0.000 1.326 387 F CB -0.440 38.588 39.000 0.046 0.000 1.027 387 F HN 0.081 nan 8.300 nan 0.000 0.497 388 R N 0.720 121.310 120.500 0.149 0.000 2.081 388 R HA -0.164 4.176 4.340 -0.001 0.000 0.235 388 R C 1.991 178.309 176.300 0.031 0.000 1.131 388 R CA 1.776 57.910 56.100 0.057 0.000 0.960 388 R CB -0.279 30.021 30.300 0.000 0.000 0.856 388 R HN 0.286 nan 8.270 nan 0.000 0.436 389 E N 0.271 120.476 120.200 0.009 0.000 2.110 389 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 389 E C 1.769 178.372 176.600 0.006 0.000 0.988 389 E CA 1.162 57.556 56.400 -0.009 0.000 0.804 389 E CB 0.017 29.695 29.700 -0.035 0.000 0.745 389 E HN 0.386 nan 8.360 nan 0.000 0.458 390 L N 0.436 121.677 121.223 0.029 0.000 2.599 390 L HA 0.047 4.387 4.340 -0.001 0.000 0.230 390 L C 0.072 176.991 176.870 0.082 0.000 1.141 390 L CA 0.114 54.984 54.840 0.050 0.000 0.877 390 L CB -0.138 41.963 42.059 0.070 0.000 1.009 390 L HN 0.020 nan 8.230 nan 0.000 0.447 391 K N 1.092 121.545 120.400 0.087 0.000 3.419 391 K HA -0.201 4.119 4.320 -0.001 0.000 0.272 391 K C -0.054 176.637 176.600 0.152 0.000 0.973 391 K CA 0.135 56.478 56.287 0.092 0.000 0.749 391 K CB -1.636 30.896 32.500 0.053 0.000 1.403 391 K HN 0.119 nan 8.250 nan 0.000 0.456 392 L N 1.571 122.932 121.223 0.231 0.000 2.593 392 L HA -0.107 4.233 4.340 -0.001 0.000 0.287 392 L C 0.564 177.638 176.870 0.340 0.000 1.243 392 L CA 1.195 56.203 54.840 0.280 0.000 0.890 392 L CB 0.476 42.732 42.059 0.329 0.000 1.134 392 L HN 0.136 nan 8.230 nan 0.000 0.502 393 Q N 3.730 123.649 119.800 0.197 0.000 2.214 393 Q HA 0.100 4.440 4.340 -0.001 0.000 0.251 393 Q C 0.878 176.861 176.000 -0.029 0.000 0.936 393 Q CA -0.270 55.641 55.803 0.180 0.000 0.894 393 Q CB 1.047 29.836 28.738 0.085 0.000 1.252 393 Q HN 0.802 nan 8.270 nan 0.000 0.448 394 H N 2.125 121.102 119.070 -0.155 0.000 2.319 394 H HA -0.128 4.427 4.556 -0.000 0.000 0.297 394 H C 0.934 176.070 175.328 -0.319 0.000 1.097 394 H CA 1.956 57.662 56.048 -0.568 0.000 1.285 394 H CB 0.644 30.349 29.762 -0.096 0.000 1.368 394 H HN 0.453 nan 8.280 nan 0.000 0.495 395 K N 0.243 120.547 120.400 -0.160 0.000 2.147 395 K HA -0.132 4.187 4.320 -0.001 0.000 0.205 395 K C 2.145 178.645 176.600 -0.166 0.000 1.049 395 K CA 1.474 57.662 56.287 -0.164 0.000 0.936 395 K CB 0.037 32.533 32.500 -0.007 0.000 0.722 395 K HN 0.542 nan 8.250 nan 0.000 0.446 396 E N -0.038 120.084 120.200 -0.130 0.000 2.072 396 E HA -0.207 4.143 4.350 -0.001 0.000 0.190 396 E C 1.849 178.354 176.600 -0.158 0.000 0.982 396 E CA 0.972 57.318 56.400 -0.091 0.000 0.803 396 E CB -0.199 29.486 29.700 -0.024 0.000 0.755 396 E HN 0.333 nan 8.360 nan 0.000 0.453 397 Y N 2.073 122.117 120.300 -0.427 0.000 2.128 397 Y HA -0.241 4.308 4.550 -0.000 0.000 0.284 397 Y C 1.871 177.518 175.900 -0.423 0.000 1.154 397 Y CA 1.452 59.231 58.100 -0.535 0.000 1.149 397 Y CB -0.480 37.370 38.460 -1.018 0.000 0.976 397 Y HN -0.076 nan 8.280 nan 0.000 0.505 398 L N -0.762 119.999 121.223 -0.770 0.000 2.012 398 L HA -0.321 4.019 4.340 -0.001 0.000 0.210 398 L C 2.664 179.314 176.870 -0.368 0.000 1.073 398 L CA 1.652 56.079 54.840 -0.689 0.000 0.748 398 L CB -1.117 40.655 42.059 -0.478 0.000 0.891 398 L HN 0.368 nan 8.230 nan 0.000 0.431 399 C N -1.276 117.883 119.300 -0.235 0.000 2.453 399 C HA -0.089 4.371 4.460 -0.001 0.000 0.277 399 C C 2.845 177.775 174.990 -0.100 0.000 1.262 399 C CA 0.132 59.077 59.018 -0.120 0.000 1.718 399 C CB -0.524 27.182 27.740 -0.057 0.000 2.031 399 C HN 0.330 nan 8.230 nan 0.000 0.480 400 V N 1.407 121.251 119.914 -0.117 0.000 2.287 400 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 400 V C 2.674 178.726 176.094 -0.070 0.000 1.053 400 V CA 2.102 64.363 62.300 -0.065 0.000 1.027 400 V CB -0.669 31.123 31.823 -0.052 0.000 0.646 400 V HN 0.560 nan 8.190 nan 0.000 0.447 401 K N -0.070 120.220 120.400 -0.184 0.000 2.057 401 K HA -0.190 4.130 4.320 -0.001 0.000 0.207 401 K C 2.153 178.809 176.600 0.092 0.000 1.049 401 K CA 1.668 57.870 56.287 -0.143 0.000 0.931 401 K CB -0.274 31.964 32.500 -0.436 0.000 0.714 401 K HN 0.452 nan 8.250 nan 0.000 0.440 402 A N 0.925 123.809 122.820 0.107 0.000 1.969 402 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 402 A C 2.082 179.701 177.584 0.058 0.000 1.169 402 A CA 1.321 53.436 52.037 0.131 0.000 0.635 402 A CB -0.341 18.653 19.000 -0.010 0.000 0.810 402 A HN 0.312 nan 8.150 nan 0.000 0.445 403 M N -0.696 118.923 119.600 0.031 0.000 2.175 403 M HA -0.047 4.433 4.480 -0.001 0.000 0.264 403 M C 1.996 178.332 176.300 0.060 0.000 1.063 403 M CA 1.286 56.605 55.300 0.032 0.000 1.119 403 M CB -0.466 32.148 32.600 0.024 0.000 1.377 403 M HN 0.381 nan 8.290 nan 0.000 0.415 404 I N 0.206 120.821 120.570 0.075 0.000 2.151 404 I HA -0.321 3.849 4.170 -0.001 0.000 0.243 404 I C 2.441 178.626 176.117 0.112 0.000 1.080 404 I CA 1.151 62.504 61.300 0.088 0.000 1.339 404 I CB -0.419 37.629 38.000 0.080 0.000 1.039 404 I HN 0.292 nan 8.210 nan 0.000 0.409 405 L N 0.814 122.130 121.223 0.156 0.000 1.994 405 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 405 L C 2.195 179.136 176.870 0.118 0.000 1.071 405 L CA 1.899 56.836 54.840 0.161 0.000 0.745 405 L CB -0.491 41.665 42.059 0.162 0.000 0.892 405 L HN 0.123 nan 8.230 nan 0.000 0.431 406 L N -0.338 120.936 121.223 0.084 0.000 2.376 406 L HA -0.089 4.251 4.340 -0.001 0.000 0.219 406 L C 1.869 178.778 176.870 0.063 0.000 1.133 406 L CA 1.031 55.917 54.840 0.077 0.000 0.816 406 L CB -0.618 41.468 42.059 0.044 0.000 0.933 406 L HN 0.500 nan 8.230 nan 0.000 0.449 407 N N -0.250 118.487 118.700 0.062 0.000 2.235 407 N HA -0.028 4.712 4.740 -0.001 0.000 0.209 407 N C 1.107 176.650 175.510 0.055 0.000 1.122 407 N CA 0.253 53.335 53.050 0.054 0.000 0.845 407 N CB 0.471 38.989 38.487 0.051 0.000 1.004 407 N HN 0.196 nan 8.380 nan 0.000 0.499 408 S N -0.367 115.370 115.700 0.063 0.000 2.660 408 S HA -0.009 4.461 4.470 -0.001 0.000 0.227 408 S C 0.781 175.403 174.600 0.037 0.000 0.948 408 S CA -0.571 57.662 58.200 0.056 0.000 0.948 408 S CB -0.222 63.022 63.200 0.072 0.000 0.779 408 S HN 0.242 nan 8.310 nan 0.000 0.487 409 S N 2.300 118.021 115.700 0.036 0.000 3.844 409 S HA 0.246 4.715 4.470 -0.001 0.000 0.193 409 S C 0.566 175.179 174.600 0.022 0.000 1.255 409 S CA -0.494 57.720 58.200 0.024 0.000 1.028 409 S CB -0.911 62.307 63.200 0.030 0.000 1.436 409 S HN 0.297 nan 8.310 nan 0.000 0.442 422 S N 0.134 115.831 115.700 -0.005 0.000 2.478 422 S HA 0.061 4.530 4.470 -0.001 0.000 0.222 422 S C 1.886 176.487 174.600 0.002 0.000 1.008 422 S CA 1.541 59.736 58.200 -0.008 0.000 0.928 422 S CB -0.178 63.020 63.200 -0.003 0.000 0.781 422 S HN 0.327 nan 8.310 nan 0.000 0.518 423 S N 1.036 116.743 115.700 0.012 0.000 2.368 423 S HA -0.021 4.449 4.470 -0.001 0.000 0.224 423 S C 2.012 176.625 174.600 0.021 0.000 1.029 423 S CA 1.136 59.348 58.200 0.021 0.000 0.988 423 S CB -0.256 62.958 63.200 0.023 0.000 0.838 423 S HN 0.548 nan 8.310 nan 0.000 0.462 424 R N 1.153 121.662 120.500 0.015 0.000 2.092 424 R HA 0.116 4.455 4.340 -0.001 0.000 0.231 424 R C 2.465 178.793 176.300 0.046 0.000 1.119 424 R CA 1.143 57.256 56.100 0.021 0.000 0.970 424 R CB -0.121 30.179 30.300 -0.001 0.000 0.864 424 R HN 0.295 nan 8.270 nan 0.000 0.440 425 K N 0.550 120.970 120.400 0.033 0.000 2.032 425 K HA -0.171 4.149 4.320 -0.001 0.000 0.209 425 K C 1.988 178.628 176.600 0.066 0.000 1.048 425 K CA 1.104 57.425 56.287 0.057 0.000 0.927 425 K CB -0.748 31.760 32.500 0.013 0.000 0.712 425 K HN 0.136 nan 8.250 nan 0.000 0.441 426 L N 1.412 122.652 121.223 0.028 0.000 1.989 426 L HA -0.154 4.186 4.340 -0.001 0.000 0.211 426 L C 2.332 179.225 176.870 0.038 0.000 1.071 426 L CA 2.217 57.070 54.840 0.022 0.000 0.749 426 L CB -0.969 41.097 42.059 0.013 0.000 0.890 426 L HN 0.206 nan 8.230 nan 0.000 0.431 427 A N -1.465 121.385 122.820 0.050 0.000 1.908 427 A HA -0.316 4.003 4.320 -0.001 0.000 0.218 427 A C 2.313 179.943 177.584 0.077 0.000 1.181 427 A CA 1.897 53.967 52.037 0.055 0.000 0.627 427 A CB -1.103 17.929 19.000 0.054 0.000 0.818 427 A HN 0.762 nan 8.150 nan 0.000 0.445 428 H N -0.446 118.621 119.070 -0.005 0.000 2.353 428 H HA 0.018 4.574 4.556 -0.000 0.000 0.300 428 H C 1.786 177.107 175.328 -0.011 0.000 1.090 428 H CA 1.791 57.833 56.048 -0.009 0.000 1.327 428 H CB -0.315 29.439 29.762 -0.014 0.000 1.383 428 H HN 0.344 nan 8.280 nan 0.000 0.508 429 L N -0.572 120.592 121.223 -0.098 0.000 2.017 429 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 429 L C 2.347 179.148 176.870 -0.114 0.000 1.073 429 L CA 1.328 56.080 54.840 -0.147 0.000 0.745 429 L CB -0.338 41.695 42.059 -0.042 0.000 0.894 429 L HN 0.371 nan 8.230 nan 0.000 0.432 430 L N 0.032 121.227 121.223 -0.048 0.000 2.079 430 L HA -0.274 4.066 4.340 -0.001 0.000 0.210 430 L C 2.189 179.035 176.870 -0.039 0.000 1.081 430 L CA 1.878 56.702 54.840 -0.027 0.000 0.752 430 L CB -1.064 40.998 42.059 0.006 0.000 0.896 430 L HN 0.331 nan 8.230 nan 0.000 0.433 431 N N -0.251 118.421 118.700 -0.048 0.000 2.120 431 N HA -0.186 4.553 4.740 -0.001 0.000 0.188 431 N C 1.784 177.248 175.510 -0.078 0.000 1.024 431 N CA 1.400 54.427 53.050 -0.039 0.000 0.852 431 N CB 0.044 38.528 38.487 -0.005 0.000 1.003 431 N HN 0.529 nan 8.380 nan 0.000 0.424 432 A N 0.816 123.536 122.820 -0.166 0.000 1.908 432 A HA -0.088 4.232 4.320 -0.001 0.000 0.218 432 A C 2.456 179.975 177.584 -0.107 0.000 1.181 432 A CA 1.441 53.372 52.037 -0.176 0.000 0.627 432 A CB -0.787 18.044 19.000 -0.283 0.000 0.818 432 A HN 0.194 nan 8.150 nan 0.000 0.445 433 V N -0.354 119.505 119.914 -0.092 0.000 2.515 433 V HA -0.182 3.938 4.120 -0.001 0.000 0.250 433 V C 2.651 178.729 176.094 -0.026 0.000 1.058 433 V CA 2.277 64.540 62.300 -0.061 0.000 1.064 433 V CB -1.152 30.636 31.823 -0.058 0.000 0.675 433 V HN 0.606 nan 8.190 nan 0.000 0.461 434 T N -0.528 114.015 114.554 -0.018 0.000 2.737 434 T HA -0.207 4.143 4.350 -0.001 0.000 0.265 434 T C 1.870 176.584 174.700 0.022 0.000 1.038 434 T CA 1.601 63.705 62.100 0.007 0.000 1.144 434 T CB -0.397 68.476 68.868 0.009 0.000 0.866 434 T HN 0.564 nan 8.240 nan 0.000 0.434 435 D N 1.300 121.706 120.400 0.010 0.000 2.158 435 D HA -0.135 4.505 4.640 -0.001 0.000 0.197 435 D C 2.225 178.566 176.300 0.069 0.000 0.995 435 D CA 1.377 55.394 54.000 0.028 0.000 0.846 435 D CB -0.069 40.727 40.800 -0.007 0.000 0.941 435 D HN 0.392 nan 8.370 nan 0.000 0.456 436 A N 0.656 123.500 122.820 0.041 0.000 1.898 436 A HA -0.107 4.213 4.320 -0.001 0.000 0.216 436 A C 2.236 179.935 177.584 0.192 0.000 1.181 436 A CA 1.014 53.109 52.037 0.097 0.000 0.620 436 A CB -0.710 18.295 19.000 0.008 0.000 0.819 436 A HN 0.354 nan 8.150 nan 0.000 0.442 437 L N 0.071 121.354 121.223 0.100 0.000 2.083 437 L HA -0.102 4.238 4.340 -0.001 0.000 0.209 437 L C 2.325 179.247 176.870 0.087 0.000 1.083 437 L CA 1.828 56.716 54.840 0.080 0.000 0.752 437 L CB -0.536 41.546 42.059 0.039 0.000 0.899 437 L HN 0.147 nan 8.230 nan 0.000 0.433 438 V N -1.171 118.801 119.914 0.097 0.000 2.295 438 V HA -0.305 3.814 4.120 -0.001 0.000 0.246 438 V C 2.164 178.321 176.094 0.105 0.000 1.049 438 V CA 2.070 64.419 62.300 0.082 0.000 1.024 438 V CB -1.074 30.798 31.823 0.080 0.000 0.648 438 V HN 0.788 nan 8.190 nan 0.000 0.447 439 W N 0.790 122.082 121.300 -0.013 0.000 2.333 439 W HA -0.231 4.429 4.660 -0.001 0.000 0.316 439 W C 2.292 178.805 176.519 -0.011 0.000 1.215 439 W CA 2.406 59.743 57.345 -0.012 0.000 1.278 439 W CB -0.645 28.805 29.460 -0.017 0.000 1.154 439 W HN 0.057 nan 8.180 nan 0.000 0.486 440 V N 1.619 121.493 119.914 -0.066 0.000 2.282 440 V HA -0.372 3.748 4.120 -0.001 0.000 0.249 440 V C 2.291 178.206 176.094 -0.298 0.000 1.057 440 V CA 2.331 64.432 62.300 -0.332 0.000 1.032 440 V CB -1.028 30.768 31.823 -0.045 0.000 0.645 440 V HN 0.290 nan 8.190 nan 0.000 0.447 441 I N 0.382 120.865 120.570 -0.145 0.000 2.286 441 I HA -0.224 3.946 4.170 -0.001 0.000 0.248 441 I C 2.626 178.658 176.117 -0.141 0.000 1.115 441 I CA 1.429 62.665 61.300 -0.106 0.000 1.392 441 I CB -0.595 37.381 38.000 -0.040 0.000 1.065 441 I HN 0.306 nan 8.210 nan 0.000 0.418 442 A N 0.669 123.385 122.820 -0.173 0.000 1.969 442 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 442 A C 2.159 179.604 177.584 -0.232 0.000 1.169 442 A CA 1.262 53.202 52.037 -0.162 0.000 0.635 442 A CB -0.241 18.689 19.000 -0.117 0.000 0.810 442 A HN 0.207 nan 8.150 nan 0.000 0.445 443 K N 0.848 121.007 120.400 -0.402 0.000 2.365 443 K HA -0.051 4.268 4.320 -0.001 0.000 0.199 443 K C 2.056 178.519 176.600 -0.229 0.000 1.045 443 K CA 1.272 57.324 56.287 -0.391 0.000 0.962 443 K CB -0.631 31.471 32.500 -0.662 0.000 0.759 443 K HN 0.676 nan 8.250 nan 0.000 0.469 444 S N 0.066 115.654 115.700 -0.186 0.000 2.447 444 S HA -0.032 4.437 4.470 -0.001 0.000 0.233 444 S C 1.557 176.109 174.600 -0.080 0.000 1.006 444 S CA 0.918 59.051 58.200 -0.111 0.000 0.957 444 S CB -0.480 62.671 63.200 -0.082 0.000 0.773 444 S HN 0.407 nan 8.310 nan 0.000 0.507 445 G N 1.660 110.410 108.800 -0.084 0.000 2.147 445 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.244 445 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.244 445 G C 0.075 174.952 174.900 -0.040 0.000 1.005 445 G CA 0.331 45.397 45.100 -0.057 0.000 0.713 445 G HN 1.003 nan 8.290 nan 0.000 0.515 446 I N -1.003 119.543 120.570 -0.039 0.000 2.970 446 I HA 0.735 4.905 4.170 -0.001 0.000 0.310 446 I C 1.103 177.207 176.117 -0.023 0.000 1.010 446 I CA -0.432 60.852 61.300 -0.026 0.000 1.228 446 I CB 1.094 39.081 38.000 -0.023 0.000 1.433 446 I HN 0.367 nan 8.210 nan 0.000 0.573 447 S N 1.850 117.540 115.700 -0.016 0.000 2.560 447 S HA -0.067 4.402 4.470 -0.001 0.000 0.276 447 S C 1.205 175.798 174.600 -0.012 0.000 1.350 447 S CA 0.142 58.335 58.200 -0.012 0.000 1.024 447 S CB 1.065 64.260 63.200 -0.009 0.000 0.864 447 S HN 0.843 nan 8.310 nan 0.000 0.536 448 S N 0.602 116.297 115.700 -0.008 0.000 2.382 448 S HA -0.199 4.270 4.470 -0.001 0.000 0.228 448 S C 1.949 176.547 174.600 -0.003 0.000 1.027 448 S CA 1.640 59.836 58.200 -0.005 0.000 0.991 448 S CB -0.682 62.517 63.200 -0.002 0.000 0.823 448 S HN 0.821 nan 8.310 nan 0.000 0.469 449 Q N 0.692 120.490 119.800 -0.003 0.000 2.079 449 Q HA -0.009 4.331 4.340 -0.001 0.000 0.200 449 Q C 2.072 178.070 176.000 -0.003 0.000 0.974 449 Q CA 1.659 57.461 55.803 -0.002 0.000 0.840 449 Q CB -0.476 28.261 28.738 -0.002 0.000 0.898 449 Q HN 0.404 nan 8.270 nan 0.000 0.430 450 Q N -0.171 119.625 119.800 -0.006 0.000 2.369 450 Q HA -0.061 4.279 4.340 -0.001 0.000 0.206 450 Q C 1.735 177.731 176.000 -0.006 0.000 0.963 450 Q CA 1.011 56.810 55.803 -0.006 0.000 0.894 450 Q CB 0.072 28.805 28.738 -0.009 0.000 0.965 450 Q HN 0.599 nan 8.270 nan 0.000 0.475 451 Q N -0.820 118.975 119.800 -0.008 0.000 2.187 451 Q HA 0.024 4.364 4.340 -0.001 0.000 0.199 451 Q C 1.970 177.969 176.000 -0.001 0.000 0.957 451 Q CA 0.892 56.690 55.803 -0.009 0.000 0.857 451 Q CB 0.309 29.039 28.738 -0.014 0.000 0.929 451 Q HN 0.218 nan 8.270 nan 0.000 0.453 452 S N 0.222 115.923 115.700 0.002 0.000 2.371 452 S HA -0.034 4.435 4.470 -0.001 0.000 0.224 452 S C 1.863 176.467 174.600 0.006 0.000 1.029 452 S CA 0.789 58.993 58.200 0.006 0.000 0.978 452 S CB 0.051 63.254 63.200 0.006 0.000 0.833 452 S HN 0.297 nan 8.310 nan 0.000 0.466 453 M N 1.108 120.709 119.600 0.003 0.000 2.175 453 M HA 0.018 4.497 4.480 -0.001 0.000 0.264 453 M C 2.185 178.486 176.300 0.002 0.000 1.063 453 M CA 1.213 56.513 55.300 0.001 0.000 1.119 453 M CB -1.079 31.519 32.600 -0.003 0.000 1.377 453 M HN 0.267 nan 8.290 nan 0.000 0.415 454 R N 0.466 120.969 120.500 0.005 0.000 2.075 454 R HA -0.155 4.185 4.340 -0.001 0.000 0.232 454 R C 2.248 178.561 176.300 0.022 0.000 1.126 454 R CA 1.153 57.260 56.100 0.012 0.000 0.963 454 R CB -0.332 29.974 30.300 0.011 0.000 0.858 454 R HN 0.243 nan 8.270 nan 0.000 0.435 455 L N 0.829 122.064 121.223 0.020 0.000 2.012 455 L HA -0.090 4.249 4.340 -0.001 0.000 0.210 455 L C 2.282 179.171 176.870 0.031 0.000 1.073 455 L CA 2.251 57.108 54.840 0.028 0.000 0.748 455 L CB -0.671 41.403 42.059 0.024 0.000 0.891 455 L HN 0.245 nan 8.230 nan 0.000 0.431 456 A N -0.504 122.328 122.820 0.021 0.000 1.902 456 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 456 A C 2.121 179.713 177.584 0.013 0.000 1.181 456 A CA 1.863 53.911 52.037 0.018 0.000 0.623 456 A CB -0.797 18.210 19.000 0.011 0.000 0.818 456 A HN 0.623 nan 8.150 nan 0.000 0.443 457 N N 0.086 118.788 118.700 0.003 0.000 2.142 457 N HA -0.065 4.675 4.740 -0.001 0.000 0.186 457 N C 1.712 177.212 175.510 -0.016 0.000 1.023 457 N CA 1.261 54.298 53.050 -0.022 0.000 0.852 457 N CB -0.423 38.045 38.487 -0.032 0.000 0.998 457 N HN 0.508 nan 8.380 nan 0.000 0.424 458 L N 0.720 121.971 121.223 0.046 0.000 2.027 458 L HA -0.084 4.255 4.340 -0.001 0.000 0.206 458 L C 2.252 179.199 176.870 0.128 0.000 1.074 458 L CA 0.801 55.720 54.840 0.133 0.000 0.745 458 L CB -0.435 41.717 42.059 0.154 0.000 0.898 458 L HN 0.119 nan 8.230 nan 0.000 0.433 459 L N -0.997 120.276 121.223 0.083 0.000 2.093 459 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 459 L C 2.603 179.518 176.870 0.075 0.000 1.085 459 L CA 1.177 56.065 54.840 0.081 0.000 0.755 459 L CB -0.349 41.746 42.059 0.060 0.000 0.904 459 L HN 0.345 nan 8.230 nan 0.000 0.435 460 M N -0.723 118.902 119.600 0.043 0.000 2.394 460 M HA -0.156 4.323 4.480 -0.001 0.000 0.264 460 M C 2.143 178.465 176.300 0.037 0.000 1.073 460 M CA 1.356 56.682 55.300 0.044 0.000 1.111 460 M CB -0.140 32.469 32.600 0.015 0.000 1.401 460 M HN 0.277 nan 8.290 nan 0.000 0.448 461 L N -0.056 121.132 121.223 -0.058 0.000 2.217 461 L HA -0.151 4.188 4.340 -0.001 0.000 0.211 461 L C 2.228 179.159 176.870 0.100 0.000 1.107 461 L CA 0.607 55.328 54.840 -0.198 0.000 0.783 461 L CB -0.429 41.311 42.059 -0.531 0.000 0.919 461 L HN 0.341 nan 8.230 nan 0.000 0.442 462 L N -0.970 120.365 121.223 0.186 0.000 2.079 462 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 462 L C 2.676 179.664 176.870 0.197 0.000 1.081 462 L CA 1.126 56.093 54.840 0.211 0.000 0.752 462 L CB -0.667 41.490 42.059 0.162 0.000 0.896 462 L HN 0.230 nan 8.230 nan 0.000 0.433 463 S N -1.038 114.782 115.700 0.200 0.000 2.387 463 S HA -0.231 4.239 4.470 -0.001 0.000 0.230 463 S C 1.759 176.460 174.600 0.167 0.000 1.035 463 S CA 1.476 59.775 58.200 0.165 0.000 1.014 463 S CB -0.377 62.905 63.200 0.137 0.000 0.836 463 S HN 0.522 nan 8.310 nan 0.000 0.466 464 H N 0.090 119.191 119.070 0.052 0.000 2.436 464 H HA 0.133 4.688 4.556 -0.001 0.000 0.294 464 H C 2.064 177.460 175.328 0.114 0.000 1.048 464 H CA 0.911 56.993 56.048 0.056 0.000 1.353 464 H CB -0.463 29.291 29.762 -0.014 0.000 1.414 464 H HN 0.185 nan 8.280 nan 0.000 0.536 465 V N 0.762 120.829 119.914 0.255 0.000 2.358 465 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 465 V C 2.487 178.658 176.094 0.128 0.000 1.047 465 V CA 1.940 64.358 62.300 0.196 0.000 1.035 465 V CB -0.380 31.569 31.823 0.209 0.000 0.658 465 V HN 0.278 nan 8.190 nan 0.000 0.452 466 R N -0.097 120.478 120.500 0.125 0.000 2.096 466 R HA -0.204 4.135 4.340 -0.001 0.000 0.235 466 R C 2.427 178.765 176.300 0.064 0.000 1.127 466 R CA 1.894 58.040 56.100 0.077 0.000 0.968 466 R CB -0.796 29.555 30.300 0.085 0.000 0.861 466 R HN 0.687 nan 8.270 nan 0.000 0.440 467 H N -0.157 118.918 119.070 0.008 0.000 2.357 467 H HA 0.006 4.562 4.556 -0.001 0.000 0.301 467 H C 1.481 176.805 175.328 -0.007 0.000 1.082 467 H CA 1.801 57.840 56.048 -0.016 0.000 1.342 467 H CB -0.037 29.691 29.762 -0.056 0.000 1.389 467 H HN 0.373 nan 8.280 nan 0.000 0.511 468 A N 0.451 123.328 122.820 0.095 0.000 2.067 468 A HA -0.121 4.199 4.320 -0.001 0.000 0.219 468 A C 2.708 180.264 177.584 -0.046 0.000 1.158 468 A CA 1.578 53.641 52.037 0.044 0.000 0.661 468 A CB -0.570 18.501 19.000 0.118 0.000 0.801 468 A HN 0.641 nan 8.150 nan 0.000 0.452 469 S N -0.446 115.214 115.700 -0.068 0.000 2.425 469 S HA -0.082 4.388 4.470 -0.001 0.000 0.225 469 S C 1.592 176.074 174.600 -0.196 0.000 1.024 469 S CA 1.001 59.118 58.200 -0.138 0.000 0.951 469 S CB -0.742 62.372 63.200 -0.144 0.000 0.796 469 S HN 0.677 nan 8.310 nan 0.000 0.498 470 N N 1.354 119.948 118.700 -0.176 0.000 2.120 470 N HA -0.047 4.692 4.740 -0.001 0.000 0.188 470 N C 1.587 176.989 175.510 -0.180 0.000 1.024 470 N CA 1.171 54.114 53.050 -0.178 0.000 0.852 470 N CB -0.009 38.380 38.487 -0.164 0.000 1.003 470 N HN 0.254 nan 8.380 nan 0.000 0.424 471 K N 0.492 120.764 120.400 -0.214 0.000 2.097 471 K HA -0.010 4.310 4.320 -0.001 0.000 0.205 471 K C 2.042 178.605 176.600 -0.061 0.000 1.050 471 K CA 0.846 57.048 56.287 -0.142 0.000 0.938 471 K CB -0.830 31.573 32.500 -0.162 0.000 0.718 471 K HN 0.221 nan 8.250 nan 0.000 0.442 472 G N 1.181 109.933 108.800 -0.081 0.000 2.422 472 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.218 472 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.218 472 G C 1.550 176.420 174.900 -0.049 0.000 1.146 472 G CA 0.474 45.544 45.100 -0.051 0.000 0.769 472 G HN 0.098 nan 8.290 nan 0.000 0.547 473 M N 0.324 119.838 119.600 -0.144 0.000 2.099 473 M HA 0.021 4.500 4.480 -0.001 0.000 0.262 473 M C 2.305 178.579 176.300 -0.043 0.000 1.067 473 M CA 1.186 56.390 55.300 -0.160 0.000 1.124 473 M CB -0.999 31.391 32.600 -0.350 0.000 1.353 473 M HN 0.444 nan 8.290 nan 0.000 0.410 474 E N -0.331 119.847 120.200 -0.036 0.000 2.049 474 E HA -0.285 4.064 4.350 -0.001 0.000 0.198 474 E C 2.183 178.803 176.600 0.033 0.000 1.007 474 E CA 1.450 57.849 56.400 -0.002 0.000 0.809 474 E CB -0.252 29.442 29.700 -0.010 0.000 0.749 474 E HN 0.461 nan 8.360 nan 0.000 0.450 475 H N 0.398 119.446 119.070 -0.036 0.000 2.352 475 H HA -0.156 4.400 4.556 -0.001 0.000 0.299 475 H C 2.306 177.632 175.328 -0.004 0.000 1.097 475 H CA 1.685 57.720 56.048 -0.023 0.000 1.311 475 H CB -0.113 29.632 29.762 -0.029 0.000 1.377 475 H HN 0.279 nan 8.280 nan 0.000 0.504 476 L N 0.860 122.192 121.223 0.182 0.000 2.017 476 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 476 L C 2.566 179.488 176.870 0.087 0.000 1.073 476 L CA 1.351 56.282 54.840 0.151 0.000 0.745 476 L CB -1.134 41.021 42.059 0.160 0.000 0.894 476 L HN 0.277 nan 8.230 nan 0.000 0.432 477 L N 0.257 121.519 121.223 0.066 0.000 2.012 477 L HA -0.264 4.076 4.340 -0.001 0.000 0.210 477 L C 2.333 179.212 176.870 0.014 0.000 1.073 477 L CA 2.262 57.133 54.840 0.052 0.000 0.748 477 L CB -1.254 40.833 42.059 0.047 0.000 0.891 477 L HN 0.614 nan 8.230 nan 0.000 0.431 478 N N -1.010 117.675 118.700 -0.025 0.000 2.061 478 N HA -0.248 4.492 4.740 -0.001 0.000 0.193 478 N C 1.799 177.269 175.510 -0.066 0.000 1.030 478 N CA 1.878 54.888 53.050 -0.067 0.000 0.856 478 N CB -0.033 38.369 38.487 -0.142 0.000 1.023 478 N HN 0.336 nan 8.380 nan 0.000 0.424 479 M N 1.245 120.804 119.600 -0.069 0.000 2.159 479 M HA -0.113 4.367 4.480 -0.001 0.000 0.263 479 M C 2.180 178.484 176.300 0.007 0.000 1.063 479 M CA 1.123 56.402 55.300 -0.034 0.000 1.110 479 M CB -0.936 31.669 32.600 0.008 0.000 1.374 479 M HN 0.223 nan 8.290 nan 0.000 0.411 480 K N -0.092 120.324 120.400 0.027 0.000 2.025 480 K HA -0.129 4.190 4.320 -0.001 0.000 0.207 480 K C 2.014 178.626 176.600 0.019 0.000 1.049 480 K CA 1.440 57.749 56.287 0.036 0.000 0.933 480 K CB -0.081 32.452 32.500 0.055 0.000 0.714 480 K HN 0.314 nan 8.250 nan 0.000 0.438 481 C N 1.558 120.866 119.300 0.013 0.000 2.401 481 C HA -0.055 4.405 4.460 -0.001 0.000 0.286 481 C C 1.927 176.916 174.990 -0.001 0.000 1.332 481 C CA 0.904 59.926 59.018 0.006 0.000 1.795 481 C CB -0.665 27.076 27.740 0.003 0.000 1.922 481 C HN 0.439 nan 8.230 nan 0.000 0.520 482 K N 0.211 120.607 120.400 -0.006 0.000 2.374 482 K HA 0.105 4.425 4.320 -0.001 0.000 0.196 482 K C 0.278 176.876 176.600 -0.004 0.000 1.023 482 K CA 0.021 56.302 56.287 -0.009 0.000 1.103 482 K CB -0.097 32.391 32.500 -0.019 0.000 0.848 482 K HN 0.396 nan 8.250 nan 0.000 0.528 483 N N 0.066 118.767 118.700 0.001 0.000 2.693 483 N HA -0.182 4.557 4.740 -0.001 0.000 0.249 483 N C 0.484 175.996 175.510 0.003 0.000 1.119 483 N CA 0.501 53.552 53.050 0.001 0.000 0.717 483 N CB -1.590 36.894 38.487 -0.004 0.000 1.071 483 N HN -0.004 nan 8.380 nan 0.000 0.555 484 V N -0.708 119.210 119.914 0.007 0.000 3.041 484 V HA -0.009 4.111 4.120 -0.001 0.000 0.260 484 V C 0.759 176.868 176.094 0.026 0.000 1.105 484 V CA 1.349 63.656 62.300 0.011 0.000 1.125 484 V CB 0.076 31.903 31.823 0.006 0.000 0.730 484 V HN 0.363 nan 8.190 nan 0.000 0.479 485 V N -1.723 118.212 119.914 0.035 0.000 2.638 485 V HA 0.604 4.724 4.120 -0.001 0.000 0.306 485 V C -2.781 173.340 176.094 0.045 0.000 1.052 485 V CA -2.400 59.936 62.300 0.060 0.000 0.885 485 V CB 1.699 33.579 31.823 0.094 0.000 0.999 485 V HN 0.094 nan 8.190 nan 0.000 0.424 486 P HA 0.174 nan 4.420 nan 0.000 0.273 486 P C -0.204 177.048 177.300 -0.080 0.000 1.319 486 P CA 0.144 63.177 63.100 -0.111 0.000 0.885 486 P CB 1.087 32.650 31.700 -0.229 0.000 1.015 487 V N 6.224 126.139 119.914 0.002 0.000 2.326 487 V HA 0.018 4.138 4.120 -0.001 0.000 0.249 487 V C 0.491 176.652 176.094 0.110 0.000 1.114 487 V CA -0.402 61.984 62.300 0.145 0.000 1.028 487 V CB -1.686 30.195 31.823 0.097 0.000 1.170 487 V HN 0.353 nan 8.190 nan 0.000 0.494 488 Y N 2.545 122.838 120.300 -0.013 0.000 2.861 488 Y HA -0.073 4.477 4.550 -0.001 0.000 0.344 488 Y C 1.719 177.596 175.900 -0.039 0.000 1.272 488 Y CA 0.016 58.102 58.100 -0.024 0.000 1.502 488 Y CB 0.019 38.463 38.460 -0.027 0.000 1.333 488 Y HN 0.576 nan 8.280 nan 0.000 0.634 489 D N 0.786 121.244 120.400 0.098 0.000 2.127 489 D HA -0.254 4.386 4.640 -0.001 0.000 0.190 489 D C 2.329 178.630 176.300 0.002 0.000 1.000 489 D CA 1.513 55.533 54.000 0.033 0.000 0.839 489 D CB -0.229 40.581 40.800 0.017 0.000 0.955 489 D HN 0.609 nan 8.370 nan 0.000 0.446 490 L N 0.329 121.544 121.223 -0.012 0.000 2.012 490 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 490 L C 2.493 179.268 176.870 -0.159 0.000 1.073 490 L CA 1.012 55.802 54.840 -0.082 0.000 0.748 490 L CB -0.238 41.765 42.059 -0.093 0.000 0.891 490 L HN 0.075 nan 8.230 nan 0.000 0.431 491 L N -0.320 120.822 121.223 -0.135 0.000 2.083 491 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 491 L C 2.262 179.049 176.870 -0.137 0.000 1.083 491 L CA 1.527 56.237 54.840 -0.216 0.000 0.752 491 L CB -0.628 41.374 42.059 -0.095 0.000 0.899 491 L HN 0.235 nan 8.230 nan 0.000 0.433 492 L N -0.202 121.004 121.223 -0.029 0.000 2.046 492 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 492 L C 2.466 179.325 176.870 -0.018 0.000 1.077 492 L CA 2.138 56.980 54.840 0.004 0.000 0.747 492 L CB -0.867 41.205 42.059 0.021 0.000 0.896 492 L HN 0.558 nan 8.230 nan 0.000 0.432 493 E N -1.050 119.119 120.200 -0.050 0.000 2.031 493 E HA -0.238 4.112 4.350 -0.001 0.000 0.193 493 E C 2.128 178.685 176.600 -0.072 0.000 0.994 493 E CA 1.464 57.836 56.400 -0.046 0.000 0.800 493 E CB -0.050 29.618 29.700 -0.053 0.000 0.752 493 E HN 0.385 nan 8.360 nan 0.000 0.447 494 M N 0.466 119.936 119.600 -0.217 0.000 2.108 494 M HA -0.164 4.315 4.480 -0.001 0.000 0.261 494 M C 2.461 178.739 176.300 -0.035 0.000 1.066 494 M CA 1.027 56.105 55.300 -0.370 0.000 1.107 494 M CB -1.081 30.846 32.600 -1.123 0.000 1.356 494 M HN 0.256 nan 8.290 nan 0.000 0.406 495 L N 1.118 122.349 121.223 0.014 0.000 2.005 495 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 495 L C 1.983 178.985 176.870 0.220 0.000 1.072 495 L CA 1.837 56.842 54.840 0.274 0.000 0.744 495 L CB -0.939 41.242 42.059 0.203 0.000 0.895 495 L HN 0.239 nan 8.230 nan 0.000 0.433 496 N N 0.057 118.830 118.700 0.123 0.000 2.223 496 N HA -0.119 4.620 4.740 -0.001 0.000 0.185 496 N C 1.731 177.312 175.510 0.119 0.000 1.016 496 N CA 1.387 54.499 53.050 0.105 0.000 0.863 496 N CB -0.344 38.180 38.487 0.062 0.000 0.983 496 N HN 0.551 nan 8.380 nan 0.000 0.429 497 A N 0.154 123.050 122.820 0.126 0.000 1.930 497 A HA -0.128 4.192 4.320 -0.001 0.000 0.215 497 A C 2.084 179.766 177.584 0.164 0.000 1.176 497 A CA 0.915 53.021 52.037 0.116 0.000 0.632 497 A CB -0.605 18.445 19.000 0.083 0.000 0.819 497 A HN 0.325 nan 8.150 nan 0.000 0.445 498 H N 0.733 119.907 119.070 0.173 0.000 2.256 498 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 498 H C 2.411 177.809 175.328 0.116 0.000 1.071 498 H CA 2.774 58.932 56.048 0.184 0.000 1.280 498 H CB -0.531 29.410 29.762 0.298 0.000 1.370 498 H HN 0.355 nan 8.280 nan 0.000 0.490 499 V N 0.920 121.043 119.914 0.349 0.000 2.380 499 V HA -0.146 3.973 4.120 -0.001 0.000 0.251 499 V C 1.798 177.969 176.094 0.127 0.000 1.063 499 V CA 1.508 63.940 62.300 0.221 0.000 1.055 499 V CB -1.121 30.793 31.823 0.152 0.000 0.657 499 V HN 0.171 nan 8.190 nan 0.000 0.455 500 L N 0.000 121.288 121.223 0.108 0.000 2.949 500 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 500 L CA 0.000 54.882 54.840 0.070 0.000 0.813 500 L CB 0.000 42.099 42.059 0.066 0.000 0.961 500 L HN 0.000 nan 8.230 nan 0.000 0.502