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 2qk1_1_A DATA FIRST_RESID 313 DATA SEQUENCE SHXASXLPEE TILDKLPKDF QERITSSKWK DRVEALEEFW DSVLSQTKKL DATA SEQUENCE KSTSQNYSNL LGIYGHIIQK DANIQAVALA AQSVELICDK LKTPGFSKDY DATA SEQUENCE VSLVFTPLLD RTKEKKPSVI EAIRKALLTI CKYYDPLASS GRNEDXLKDI DATA SEQUENCE LEHXKHKTPQ IRXECTQLFN ASXKEEKDGY STLQRYLKDE VVPIVIQIVN DATA SEQUENCE DTQPAIRTIG FESFAILIKI FGXNTFVKTL EHLDNLKRKK IEETVKT 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 313 S HA 0.000 nan 4.470 nan 0.000 0.327 313 S C 0.000 174.584 174.600 -0.027 0.000 1.055 313 S CA 0.000 58.149 58.200 -0.085 0.000 1.107 313 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 320 P HA 0.321 nan 4.420 nan 0.000 0.271 320 P C -1.163 176.140 177.300 0.006 0.000 1.218 320 P CA -0.224 62.879 63.100 0.005 0.000 0.780 320 P CB 0.465 32.168 31.700 0.005 0.000 0.901 321 E N 1.326 121.532 120.200 0.010 0.000 2.349 321 E HA 0.317 4.666 4.350 -0.002 0.000 0.265 321 E C -0.661 175.951 176.600 0.020 0.000 1.064 321 E CA -0.716 55.695 56.400 0.019 0.000 0.886 321 E CB 0.916 30.633 29.700 0.029 0.000 1.036 321 E HN 0.405 nan 8.360 nan 0.000 0.413 322 E N 0.529 120.746 120.200 0.028 0.000 2.299 322 E HA 0.371 4.720 4.350 -0.002 0.000 0.265 322 E C -0.931 175.705 176.600 0.059 0.000 0.911 322 E CA -1.023 55.393 56.400 0.026 0.000 0.789 322 E CB 2.103 31.806 29.700 0.004 0.000 1.246 322 E HN 0.689 nan 8.360 nan 0.000 0.427 323 T N -1.648 112.937 114.554 0.051 0.000 2.885 323 T HA 0.584 4.933 4.350 -0.002 0.000 0.285 323 T C 0.592 175.337 174.700 0.075 0.000 1.019 323 T CA -0.778 61.367 62.100 0.075 0.000 1.010 323 T CB 0.732 69.621 68.868 0.036 0.000 1.022 323 T HN 0.635 nan 8.240 nan 0.000 0.466 324 I N -0.923 119.723 120.570 0.125 0.000 4.624 324 I HA 0.310 4.478 4.170 -0.002 0.000 0.327 324 I C 1.594 177.826 176.117 0.193 0.000 1.295 324 I CA -0.310 61.085 61.300 0.159 0.000 1.267 324 I CB -0.067 38.052 38.000 0.198 0.000 1.249 324 I HN 0.464 nan 8.210 nan 0.000 0.440 325 L N 2.822 124.087 121.223 0.070 0.000 2.131 325 L HA -0.153 4.186 4.340 -0.002 0.000 0.210 325 L C 2.191 179.031 176.870 -0.050 0.000 1.092 325 L CA 1.820 56.630 54.840 -0.050 0.000 0.759 325 L CB -0.773 41.169 42.059 -0.196 0.000 0.903 325 L HN 0.509 nan 8.230 nan 0.000 0.435 326 D N -0.007 120.383 120.400 -0.016 0.000 2.347 326 D HA -0.164 4.475 4.640 -0.002 0.000 0.215 326 D C 1.337 177.646 176.300 0.015 0.000 0.976 326 D CA 0.715 54.706 54.000 -0.014 0.000 0.884 326 D CB -0.027 40.768 40.800 -0.009 0.000 0.915 326 D HN 0.344 nan 8.370 nan 0.000 0.526 327 K N 0.039 120.480 120.400 0.069 0.000 2.358 327 K HA 0.250 4.569 4.320 -0.002 0.000 0.197 327 K C 0.505 177.208 176.600 0.172 0.000 1.025 327 K CA -0.293 56.071 56.287 0.128 0.000 1.104 327 K CB 0.904 33.496 32.500 0.153 0.000 0.855 327 K HN 0.092 nan 8.250 nan 0.000 0.531 328 L N 3.141 124.347 121.223 -0.029 0.000 2.410 328 L HA 0.141 4.480 4.340 -0.002 0.000 0.273 328 L C -2.114 174.667 176.870 -0.149 0.000 1.144 328 L CA -1.920 52.699 54.840 -0.368 0.000 0.863 328 L CB 0.221 41.909 42.059 -0.618 0.000 1.140 328 L HN -0.157 nan 8.230 nan 0.000 0.463 329 P HA -0.020 nan 4.420 nan 0.000 0.267 329 P C 0.103 177.430 177.300 0.045 0.000 1.200 329 P CA -0.215 62.912 63.100 0.045 0.000 0.772 329 P CB 0.472 32.245 31.700 0.122 0.000 0.855 330 K N 1.753 122.175 120.400 0.035 0.000 2.280 330 K HA -0.140 4.178 4.320 -0.002 0.000 0.202 330 K C 0.599 177.224 176.600 0.041 0.000 1.047 330 K CA 1.486 57.789 56.287 0.026 0.000 0.942 330 K CB -0.304 32.205 32.500 0.015 0.000 0.739 330 K HN 0.398 nan 8.250 nan 0.000 0.457 331 D N -0.065 120.370 120.400 0.058 0.000 2.368 331 D HA -0.057 4.582 4.640 -0.002 0.000 0.218 331 D C 1.215 177.547 176.300 0.052 0.000 1.112 331 D CA -0.501 53.524 54.000 0.042 0.000 0.834 331 D CB -0.212 40.606 40.800 0.031 0.000 0.953 331 D HN 0.203 nan 8.370 nan 0.000 0.505 332 F N 1.653 121.560 119.950 -0.071 0.000 2.102 332 F HA -0.194 4.331 4.527 -0.002 0.000 0.298 332 F C 2.367 178.109 175.800 -0.097 0.000 1.105 332 F CA 1.636 59.577 58.000 -0.099 0.000 1.239 332 F CB -0.079 38.812 39.000 -0.181 0.000 0.991 332 F HN -0.032 nan 8.300 nan 0.000 0.474 333 Q N 0.939 120.741 119.800 0.004 0.000 2.096 333 Q HA -0.266 4.072 4.340 -0.002 0.000 0.204 333 Q C 2.229 178.142 176.000 -0.144 0.000 0.982 333 Q CA 2.362 58.114 55.803 -0.085 0.000 0.850 333 Q CB -0.659 28.066 28.738 -0.021 0.000 0.901 333 Q HN 0.654 nan 8.270 nan 0.000 0.422 334 E N -0.489 119.653 120.200 -0.097 0.000 2.051 334 E HA -0.211 4.137 4.350 -0.002 0.000 0.192 334 E C 2.013 178.545 176.600 -0.113 0.000 0.991 334 E CA 1.022 57.372 56.400 -0.084 0.000 0.799 334 E CB -0.016 29.657 29.700 -0.046 0.000 0.748 334 E HN 0.368 nan 8.360 nan 0.000 0.449 335 R N -0.041 120.372 120.500 -0.145 0.000 2.092 335 R HA -0.085 4.254 4.340 -0.002 0.000 0.231 335 R C 2.426 178.593 176.300 -0.221 0.000 1.119 335 R CA 1.007 57.017 56.100 -0.150 0.000 0.970 335 R CB -0.325 29.898 30.300 -0.129 0.000 0.864 335 R HN 0.212 nan 8.270 nan 0.000 0.440 336 I N 1.241 121.572 120.570 -0.398 0.000 2.756 336 I HA -0.162 4.007 4.170 -0.002 0.000 0.262 336 I C 1.609 177.589 176.117 -0.229 0.000 1.225 336 I CA 1.437 62.489 61.300 -0.413 0.000 1.472 336 I CB -0.006 37.556 38.000 -0.731 0.000 1.094 336 I HN 0.192 nan 8.210 nan 0.000 0.454 337 T N -3.452 110.992 114.554 -0.184 0.000 3.092 337 T HA 0.214 4.563 4.350 -0.002 0.000 0.258 337 T C 0.903 175.562 174.700 -0.068 0.000 1.031 337 T CA 0.074 62.101 62.100 -0.123 0.000 0.925 337 T CB -0.448 68.345 68.868 -0.126 0.000 1.036 337 T HN 0.196 nan 8.240 nan 0.000 0.544 338 S N 1.628 117.292 115.700 -0.060 0.000 2.585 338 S HA 0.250 4.719 4.470 -0.002 0.000 0.273 338 S C 1.663 176.280 174.600 0.027 0.000 1.339 338 S CA -0.000 58.191 58.200 -0.016 0.000 1.028 338 S CB 0.831 64.024 63.200 -0.012 0.000 0.906 338 S HN 0.541 nan 8.310 nan 0.000 0.528 339 S N 3.079 118.809 115.700 0.050 0.000 2.461 339 S HA 0.113 4.581 4.470 -0.002 0.000 0.228 339 S C 0.391 175.089 174.600 0.164 0.000 1.005 339 S CA 0.284 58.541 58.200 0.096 0.000 0.942 339 S CB -0.330 62.911 63.200 0.068 0.000 0.776 339 S HN 0.708 nan 8.310 nan 0.000 0.514 340 K N 1.032 121.507 120.400 0.126 0.000 2.349 340 K HA 0.097 4.415 4.320 -0.002 0.000 0.288 340 K C -0.009 176.746 176.600 0.260 0.000 1.058 340 K CA -0.478 55.902 56.287 0.156 0.000 0.953 340 K CB 0.329 32.878 32.500 0.083 0.000 0.997 340 K HN 0.257 nan 8.250 nan 0.000 0.477 341 W N 2.725 124.024 121.300 -0.003 0.000 2.335 341 W HA -0.156 4.503 4.660 -0.002 0.000 0.311 341 W C 1.557 178.078 176.519 0.002 0.000 1.213 341 W CA 0.996 58.342 57.345 0.000 0.000 1.274 341 W CB -0.288 29.174 29.460 0.003 0.000 1.148 341 W HN 0.607 nan 8.180 nan 0.000 0.498 342 K N -0.377 120.171 120.400 0.248 0.000 2.147 342 K HA -0.176 4.143 4.320 -0.002 0.000 0.205 342 K C 1.492 178.148 176.600 0.094 0.000 1.049 342 K CA 1.602 57.975 56.287 0.144 0.000 0.936 342 K CB -0.389 32.174 32.500 0.105 0.000 0.722 342 K HN 0.037 nan 8.250 nan 0.000 0.446 343 D N 0.428 120.876 120.400 0.080 0.000 2.097 343 D HA -0.115 4.523 4.640 -0.002 0.000 0.195 343 D C 1.986 178.288 176.300 0.003 0.000 0.989 343 D CA 1.118 55.139 54.000 0.035 0.000 0.827 343 D CB -0.008 40.803 40.800 0.019 0.000 0.966 343 D HN 0.171 nan 8.370 nan 0.000 0.456 344 R N 0.327 120.825 120.500 -0.003 0.000 2.066 344 R HA -0.033 4.306 4.340 -0.002 0.000 0.232 344 R C 2.426 178.719 176.300 -0.011 0.000 1.131 344 R CA 0.648 56.716 56.100 -0.053 0.000 0.955 344 R CB -0.560 29.696 30.300 -0.073 0.000 0.851 344 R HN 0.093 nan 8.270 nan 0.000 0.432 345 V N 1.763 121.690 119.914 0.022 0.000 2.343 345 V HA -0.216 3.902 4.120 -0.002 0.000 0.247 345 V C 2.106 178.253 176.094 0.089 0.000 1.051 345 V CA 1.784 64.113 62.300 0.049 0.000 1.036 345 V CB -0.439 31.416 31.823 0.054 0.000 0.654 345 V HN 0.355 nan 8.190 nan 0.000 0.451 346 E N 0.300 120.552 120.200 0.086 0.000 2.110 346 E HA -0.203 4.145 4.350 -0.002 0.000 0.193 346 E C 2.324 179.011 176.600 0.145 0.000 0.988 346 E CA 1.309 57.773 56.400 0.107 0.000 0.804 346 E CB -0.317 29.435 29.700 0.087 0.000 0.745 346 E HN 0.611 nan 8.360 nan 0.000 0.458 347 A N 1.295 124.185 122.820 0.117 0.000 1.877 347 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 347 A C 2.215 180.023 177.584 0.373 0.000 1.186 347 A CA 1.042 53.184 52.037 0.176 0.000 0.620 347 A CB -0.597 18.356 19.000 -0.079 0.000 0.822 347 A HN 0.107 nan 8.150 nan 0.000 0.443 348 L N -1.112 120.290 121.223 0.299 0.000 2.027 348 L HA -0.173 4.165 4.340 -0.002 0.000 0.206 348 L C 2.676 179.791 176.870 0.409 0.000 1.074 348 L CA 1.855 56.946 54.840 0.419 0.000 0.745 348 L CB -0.478 41.741 42.059 0.267 0.000 0.898 348 L HN 0.569 nan 8.230 nan 0.000 0.433 349 E N 0.286 120.656 120.200 0.283 0.000 2.106 349 E HA -0.233 4.116 4.350 -0.002 0.000 0.192 349 E C 2.033 178.817 176.600 0.308 0.000 0.984 349 E CA 1.137 57.703 56.400 0.277 0.000 0.806 349 E CB 0.141 29.948 29.700 0.177 0.000 0.750 349 E HN 0.428 nan 8.360 nan 0.000 0.458 350 E N -0.537 119.830 120.200 0.277 0.000 2.106 350 E HA -0.161 4.188 4.350 -0.002 0.000 0.192 350 E C 1.698 178.465 176.600 0.278 0.000 0.984 350 E CA 0.800 57.343 56.400 0.238 0.000 0.806 350 E CB -0.123 29.703 29.700 0.211 0.000 0.750 350 E HN 0.269 nan 8.360 nan 0.000 0.458 351 F N 0.637 120.712 119.950 0.208 0.000 2.186 351 F HA -0.161 4.365 4.527 -0.002 0.000 0.299 351 F C 1.937 177.825 175.800 0.147 0.000 1.090 351 F CA 1.117 59.210 58.000 0.154 0.000 1.307 351 F CB -0.188 38.915 39.000 0.172 0.000 1.019 351 F HN 0.176 nan 8.300 nan 0.000 0.489 352 W N 1.429 122.790 121.300 0.102 0.000 2.378 352 W HA -0.209 4.449 4.660 -0.003 0.000 0.313 352 W C 1.716 178.195 176.519 -0.067 0.000 1.197 352 W CA 1.871 59.201 57.345 -0.025 0.000 1.304 352 W CB -0.648 28.836 29.460 0.039 0.000 1.148 352 W HN -0.014 nan 8.180 nan 0.000 0.494 353 D N 0.259 120.649 120.400 -0.017 0.000 2.104 353 D HA -0.157 4.482 4.640 -0.002 0.000 0.194 353 D C 2.295 178.472 176.300 -0.206 0.000 0.994 353 D CA 2.154 56.089 54.000 -0.108 0.000 0.830 353 D CB -0.656 40.186 40.800 0.070 0.000 0.959 353 D HN 0.064 nan 8.370 nan 0.000 0.452 354 S N -0.799 114.814 115.700 -0.145 0.000 2.478 354 S HA 0.052 4.520 4.470 -0.002 0.000 0.222 354 S C 1.924 176.380 174.600 -0.240 0.000 1.008 354 S CA 0.068 58.181 58.200 -0.145 0.000 0.928 354 S CB 0.799 63.971 63.200 -0.048 0.000 0.781 354 S HN 0.058 nan 8.310 nan 0.000 0.518 355 V N 0.592 120.261 119.914 -0.407 0.000 3.264 355 V HA 0.209 4.327 4.120 -0.002 0.000 0.217 355 V C 1.853 177.598 176.094 -0.582 0.000 1.236 355 V CA 0.126 62.117 62.300 -0.515 0.000 1.287 355 V CB -0.704 30.642 31.823 -0.796 0.000 1.241 355 V HN 0.254 nan 8.190 nan 0.000 0.518 356 L N 1.597 122.364 121.223 -0.760 0.000 2.017 356 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 356 L C 2.762 179.131 176.870 -0.835 0.000 1.073 356 L CA 2.146 56.603 54.840 -0.638 0.000 0.745 356 L CB -0.846 40.970 42.059 -0.405 0.000 0.894 356 L HN 0.601 nan 8.230 nan 0.000 0.432 357 S N -0.863 114.022 115.700 -1.358 0.000 2.440 357 S HA -0.199 4.269 4.470 -0.002 0.000 0.238 357 S C 1.684 175.947 174.600 -0.562 0.000 1.010 357 S CA 0.948 58.381 58.200 -1.278 0.000 0.972 357 S CB -0.207 62.208 63.200 -1.309 0.000 0.774 357 S HN 0.456 nan 8.310 nan 0.000 0.501 358 Q N 0.917 120.454 119.800 -0.437 0.000 2.282 358 Q HA 0.269 4.608 4.340 -0.002 0.000 0.206 358 Q C -0.081 175.800 176.000 -0.199 0.000 0.878 358 Q CA 0.177 55.826 55.803 -0.257 0.000 0.944 358 Q CB 0.204 28.816 28.738 -0.210 0.000 1.100 358 Q HN 0.476 nan 8.270 nan 0.000 0.509 359 T N 1.381 115.798 114.554 -0.227 0.000 2.888 359 T HA 0.143 4.491 4.350 -0.002 0.000 0.301 359 T C 1.097 175.736 174.700 -0.101 0.000 1.001 359 T CA 0.320 62.331 62.100 -0.149 0.000 1.147 359 T CB 0.947 69.727 68.868 -0.147 0.000 0.931 359 T HN 0.093 nan 8.240 nan 0.000 0.541 360 K N 1.565 121.925 120.400 -0.067 0.000 2.399 360 K HA 0.214 4.533 4.320 -0.002 0.000 0.196 360 K C 0.545 177.128 176.600 -0.029 0.000 1.117 360 K CA 0.141 56.401 56.287 -0.044 0.000 0.965 360 K CB 0.622 33.100 32.500 -0.036 0.000 0.983 360 K HN 0.378 nan 8.250 nan 0.000 0.531 361 K N 1.381 121.767 120.400 -0.024 0.000 2.587 361 K HA 0.270 4.589 4.320 -0.002 0.000 0.256 361 K C -1.726 174.877 176.600 0.004 0.000 0.974 361 K CA -0.281 56.000 56.287 -0.011 0.000 0.855 361 K CB 1.155 33.653 32.500 -0.003 0.000 1.292 361 K HN -0.088 nan 8.250 nan 0.000 0.444 362 L N 3.608 124.836 121.223 0.009 0.000 2.325 362 L HA 0.455 4.793 4.340 -0.002 0.000 0.279 362 L C 0.090 177.016 176.870 0.094 0.000 1.054 362 L CA -0.818 54.055 54.840 0.055 0.000 0.804 362 L CB 1.515 43.585 42.059 0.017 0.000 1.200 362 L HN 0.559 nan 8.230 nan 0.000 0.436 363 K N 0.892 121.382 120.400 0.150 0.000 2.249 363 K HA 0.142 4.460 4.320 -0.002 0.000 0.280 363 K C 0.782 177.529 176.600 0.244 0.000 1.033 363 K CA -0.076 56.299 56.287 0.146 0.000 0.946 363 K CB 1.164 33.729 32.500 0.109 0.000 1.005 363 K HN 0.755 nan 8.250 nan 0.000 0.469 364 S N 1.797 117.609 115.700 0.188 0.000 2.460 364 S HA -0.016 4.453 4.470 -0.002 0.000 0.226 364 S C 0.289 174.988 174.600 0.165 0.000 1.057 364 S CA -0.021 58.322 58.200 0.239 0.000 0.948 364 S CB -0.197 63.095 63.200 0.153 0.000 0.822 364 S HN 0.628 nan 8.310 nan 0.000 0.512 365 T N 3.486 118.097 114.554 0.096 0.000 2.822 365 T HA 0.232 4.581 4.350 -0.002 0.000 0.288 365 T C 0.410 175.133 174.700 0.038 0.000 0.991 365 T CA 0.827 62.959 62.100 0.055 0.000 1.176 365 T CB -0.033 68.856 68.868 0.035 0.000 0.951 365 T HN 0.515 nan 8.240 nan 0.000 0.526 366 S N 1.916 117.630 115.700 0.023 0.000 3.380 366 S HA -0.148 4.321 4.470 -0.002 0.000 0.300 366 S C 0.237 174.816 174.600 -0.034 0.000 1.255 366 S CA 0.744 58.942 58.200 -0.003 0.000 0.963 366 S CB -0.746 62.450 63.200 -0.008 0.000 1.106 366 S HN 0.776 nan 8.310 nan 0.000 0.629 367 Q N 1.238 121.017 119.800 -0.034 0.000 2.394 367 Q HA 0.354 4.693 4.340 -0.002 0.000 0.259 367 Q C -0.194 175.674 176.000 -0.220 0.000 1.021 367 Q CA -0.016 55.667 55.803 -0.200 0.000 0.805 367 Q CB 0.895 29.496 28.738 -0.229 0.000 1.226 367 Q HN 0.555 nan 8.270 nan 0.000 0.476 368 N N 2.412 120.980 118.700 -0.219 0.000 2.521 368 N HA 0.142 4.881 4.740 -0.002 0.000 0.236 368 N C -0.190 175.186 175.510 -0.224 0.000 1.067 368 N CA 0.010 53.016 53.050 -0.074 0.000 0.939 368 N CB 0.408 38.877 38.487 -0.030 0.000 1.201 368 N HN 0.402 nan 8.380 nan 0.000 0.511 369 Y N 1.297 121.533 120.300 -0.108 0.000 2.529 369 Y HA -0.072 4.477 4.550 -0.002 0.000 0.290 369 Y C 2.480 178.080 175.900 -0.500 0.000 1.177 369 Y CA 0.031 57.912 58.100 -0.366 0.000 1.305 369 Y CB 0.055 38.194 38.460 -0.535 0.000 1.047 369 Y HN 0.608 nan 8.280 nan 0.000 0.522 370 S N 0.135 115.686 115.700 -0.248 0.000 2.365 370 S HA -0.325 4.144 4.470 -0.002 0.000 0.225 370 S C 2.003 176.540 174.600 -0.104 0.000 1.039 370 S CA 1.664 59.777 58.200 -0.144 0.000 1.033 370 S CB -0.821 62.412 63.200 0.055 0.000 0.887 370 S HN 0.678 nan 8.310 nan 0.000 0.447 371 N N 1.062 119.705 118.700 -0.094 0.000 2.043 371 N HA -0.158 4.580 4.740 -0.002 0.000 0.193 371 N C 1.952 177.387 175.510 -0.124 0.000 1.037 371 N CA 1.721 54.717 53.050 -0.090 0.000 0.851 371 N CB -0.328 38.104 38.487 -0.091 0.000 1.027 371 N HN 0.411 nan 8.380 nan 0.000 0.422 372 L N 1.661 122.785 121.223 -0.165 0.000 2.017 372 L HA -0.047 4.292 4.340 -0.002 0.000 0.208 372 L C 2.296 178.989 176.870 -0.296 0.000 1.073 372 L CA 1.296 55.974 54.840 -0.271 0.000 0.745 372 L CB -0.714 41.214 42.059 -0.217 0.000 0.894 372 L HN 0.232 nan 8.230 nan 0.000 0.432 373 L N -0.878 120.285 121.223 -0.100 0.000 2.141 373 L HA -0.101 4.237 4.340 -0.002 0.000 0.209 373 L C 2.475 179.382 176.870 0.062 0.000 1.094 373 L CA 1.091 55.966 54.840 0.059 0.000 0.763 373 L CB -1.281 40.746 42.059 -0.054 0.000 0.908 373 L HN 0.464 nan 8.230 nan 0.000 0.437 374 G N 0.199 108.993 108.800 -0.009 0.000 2.408 374 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.217 374 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.217 374 G C 1.603 176.532 174.900 0.048 0.000 1.150 374 G CA 0.473 45.591 45.100 0.031 0.000 0.776 374 G HN 0.256 nan 8.290 nan 0.000 0.542 375 I N -0.667 119.882 120.570 -0.035 0.000 2.179 375 I HA -0.178 3.991 4.170 -0.002 0.000 0.242 375 I C 2.480 178.650 176.117 0.088 0.000 1.088 375 I CA 1.084 62.362 61.300 -0.037 0.000 1.357 375 I CB -0.258 37.666 38.000 -0.127 0.000 1.051 375 I HN 0.224 nan 8.210 nan 0.000 0.409 376 Y N 0.450 120.824 120.300 0.122 0.000 2.181 376 Y HA -0.183 4.366 4.550 -0.002 0.000 0.288 376 Y C 2.693 178.648 175.900 0.091 0.000 1.146 376 Y CA 0.643 58.810 58.100 0.113 0.000 1.164 376 Y CB -0.691 37.843 38.460 0.123 0.000 0.982 376 Y HN 0.182 nan 8.280 nan 0.000 0.515 377 G N -0.776 108.178 108.800 0.256 0.000 2.418 377 G HA2 -0.309 3.649 3.960 -0.002 0.000 0.217 377 G HA3 -0.309 3.649 3.960 -0.002 0.000 0.217 377 G C 1.475 176.451 174.900 0.128 0.000 1.158 377 G CA 1.195 46.396 45.100 0.168 0.000 0.771 377 G HN 0.428 nan 8.290 nan 0.000 0.545 378 H N 0.876 119.981 119.070 0.059 0.000 2.353 378 H HA 0.028 4.583 4.556 -0.002 0.000 0.300 378 H C 2.586 177.925 175.328 0.018 0.000 1.090 378 H CA 1.394 57.459 56.048 0.028 0.000 1.327 378 H CB -0.124 29.645 29.762 0.011 0.000 1.383 378 H HN 0.356 nan 8.280 nan 0.000 0.508 379 I N 0.525 121.195 120.570 0.167 0.000 2.179 379 I HA -0.292 3.877 4.170 -0.002 0.000 0.242 379 I C 2.702 178.805 176.117 -0.023 0.000 1.088 379 I CA 1.166 62.514 61.300 0.080 0.000 1.357 379 I CB -0.262 37.815 38.000 0.128 0.000 1.051 379 I HN 0.198 nan 8.210 nan 0.000 0.409 380 I N 0.238 120.813 120.570 0.008 0.000 2.208 380 I HA -0.335 3.834 4.170 -0.002 0.000 0.245 380 I C 2.649 178.725 176.117 -0.069 0.000 1.097 380 I CA 1.472 62.753 61.300 -0.031 0.000 1.363 380 I CB -0.301 37.697 38.000 -0.004 0.000 1.051 380 I HN 0.305 nan 8.210 nan 0.000 0.413 381 Q N 1.180 120.929 119.800 -0.086 0.000 2.083 381 Q HA -0.128 4.210 4.340 -0.002 0.000 0.198 381 Q C 1.785 177.693 176.000 -0.153 0.000 0.969 381 Q CA 1.670 57.407 55.803 -0.111 0.000 0.838 381 Q CB 0.218 28.890 28.738 -0.109 0.000 0.900 381 Q HN 0.367 nan 8.270 nan 0.000 0.436 382 K N -0.452 119.800 120.400 -0.247 0.000 2.464 382 K HA 0.132 4.450 4.320 -0.002 0.000 0.206 382 K C -0.361 176.144 176.600 -0.158 0.000 1.186 382 K CA -0.102 56.048 56.287 -0.229 0.000 0.990 382 K CB 0.671 32.953 32.500 -0.363 0.000 1.003 382 K HN 0.098 nan 8.250 nan 0.000 0.562 383 D N 1.214 121.524 120.400 -0.150 0.000 2.493 383 D HA -0.006 4.633 4.640 -0.002 0.000 0.240 383 D C 0.693 176.888 176.300 -0.175 0.000 1.142 383 D CA 0.135 54.047 54.000 -0.146 0.000 0.872 383 D CB 1.382 42.087 40.800 -0.159 0.000 1.173 383 D HN 0.229 nan 8.370 nan 0.000 0.467 384 A N 4.288 126.999 122.820 -0.182 0.000 2.119 384 A HA -0.127 4.191 4.320 -0.002 0.000 0.216 384 A C 1.116 178.494 177.584 -0.343 0.000 1.152 384 A CA 0.275 52.237 52.037 -0.124 0.000 0.708 384 A CB -0.064 18.994 19.000 0.097 0.000 0.805 384 A HN 0.524 nan 8.150 nan 0.000 0.460 385 N N 0.991 119.232 118.700 -0.764 0.000 2.437 385 N HA 0.229 4.968 4.740 -0.002 0.000 0.243 385 N C 0.868 176.107 175.510 -0.451 0.000 1.041 385 N CA -0.481 51.947 53.050 -1.038 0.000 0.940 385 N CB 0.389 37.915 38.487 -1.602 0.000 1.133 385 N HN 0.425 nan 8.380 nan 0.000 0.506 386 I N 0.428 120.845 120.570 -0.254 0.000 2.700 386 I HA -0.144 4.024 4.170 -0.002 0.000 0.261 386 I C 1.606 177.642 176.117 -0.134 0.000 1.219 386 I CA 0.912 62.122 61.300 -0.149 0.000 1.463 386 I CB -0.024 37.928 38.000 -0.079 0.000 1.092 386 I HN 0.385 nan 8.210 nan 0.000 0.452 387 Q N 2.216 121.932 119.800 -0.141 0.000 2.123 387 Q HA 0.008 4.347 4.340 -0.002 0.000 0.199 387 Q C 2.242 178.172 176.000 -0.117 0.000 0.966 387 Q CA 2.113 57.856 55.803 -0.099 0.000 0.845 387 Q CB -0.291 28.419 28.738 -0.047 0.000 0.907 387 Q HN 0.614 nan 8.270 nan 0.000 0.439 388 A N -0.620 122.102 122.820 -0.163 0.000 1.930 388 A HA -0.066 4.252 4.320 -0.002 0.000 0.217 388 A C 2.230 179.753 177.584 -0.103 0.000 1.175 388 A CA 1.386 53.347 52.037 -0.127 0.000 0.627 388 A CB -0.690 18.201 19.000 -0.183 0.000 0.815 388 A HN 0.241 nan 8.150 nan 0.000 0.443 389 V N -0.006 119.831 119.914 -0.129 0.000 2.295 389 V HA -0.277 3.842 4.120 -0.002 0.000 0.246 389 V C 3.075 179.100 176.094 -0.116 0.000 1.049 389 V CA 2.018 64.255 62.300 -0.106 0.000 1.024 389 V CB -1.245 30.511 31.823 -0.112 0.000 0.648 389 V HN 0.610 nan 8.190 nan 0.000 0.447 390 A N -0.358 122.384 122.820 -0.128 0.000 1.902 390 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 390 A C 2.222 179.676 177.584 -0.216 0.000 1.181 390 A CA 1.899 53.843 52.037 -0.155 0.000 0.623 390 A CB -0.573 18.344 19.000 -0.139 0.000 0.818 390 A HN 0.504 nan 8.150 nan 0.000 0.443 391 L N -0.902 120.202 121.223 -0.199 0.000 2.046 391 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 391 L C 3.097 179.803 176.870 -0.273 0.000 1.077 391 L CA 1.052 55.742 54.840 -0.250 0.000 0.747 391 L CB -0.511 41.481 42.059 -0.111 0.000 0.896 391 L HN 0.452 nan 8.230 nan 0.000 0.432 392 A N -0.080 122.630 122.820 -0.183 0.000 1.898 392 A HA -0.138 4.181 4.320 -0.002 0.000 0.216 392 A C 2.533 179.915 177.584 -0.337 0.000 1.181 392 A CA 1.608 53.491 52.037 -0.258 0.000 0.620 392 A CB -0.676 18.341 19.000 0.028 0.000 0.819 392 A HN 0.390 nan 8.150 nan 0.000 0.442 393 A N -0.679 122.012 122.820 -0.216 0.000 1.877 393 A HA -0.243 4.076 4.320 -0.002 0.000 0.216 393 A C 2.218 179.660 177.584 -0.236 0.000 1.186 393 A CA 1.886 53.815 52.037 -0.178 0.000 0.620 393 A CB -0.648 18.267 19.000 -0.141 0.000 0.822 393 A HN 0.666 nan 8.150 nan 0.000 0.443 394 Q N -0.243 119.350 119.800 -0.346 0.000 2.084 394 Q HA -0.153 4.186 4.340 -0.002 0.000 0.202 394 Q C 2.163 177.919 176.000 -0.405 0.000 0.978 394 Q CA 1.915 57.431 55.803 -0.478 0.000 0.844 394 Q CB -0.146 28.091 28.738 -0.834 0.000 0.898 394 Q HN 0.604 nan 8.270 nan 0.000 0.426 395 S N -0.347 115.111 115.700 -0.402 0.000 2.368 395 S HA -0.102 4.367 4.470 -0.002 0.000 0.224 395 S C 1.946 176.467 174.600 -0.132 0.000 1.029 395 S CA 1.154 59.245 58.200 -0.183 0.000 0.988 395 S CB -0.150 62.685 63.200 -0.608 0.000 0.838 395 S HN 0.245 nan 8.310 nan 0.000 0.462 396 V N 2.192 121.967 119.914 -0.231 0.000 2.343 396 V HA -0.144 3.975 4.120 -0.002 0.000 0.247 396 V C 2.706 178.789 176.094 -0.018 0.000 1.051 396 V CA 1.666 63.963 62.300 -0.004 0.000 1.036 396 V CB -0.556 31.296 31.823 0.048 0.000 0.654 396 V HN 0.436 nan 8.190 nan 0.000 0.451 397 E N 0.169 120.335 120.200 -0.056 0.000 2.058 397 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 397 E C 2.235 178.816 176.600 -0.031 0.000 0.997 397 E CA 1.410 57.777 56.400 -0.054 0.000 0.801 397 E CB -0.345 29.329 29.700 -0.045 0.000 0.746 397 E HN 0.430 nan 8.360 nan 0.000 0.450 398 L N 1.153 122.412 121.223 0.060 0.000 2.017 398 L HA -0.160 4.178 4.340 -0.002 0.000 0.208 398 L C 2.467 179.339 176.870 0.004 0.000 1.073 398 L CA 1.476 56.377 54.840 0.102 0.000 0.745 398 L CB -0.939 41.299 42.059 0.299 0.000 0.894 398 L HN 0.169 nan 8.230 nan 0.000 0.432 399 I N -0.581 120.004 120.570 0.024 0.000 2.226 399 I HA -0.376 3.793 4.170 -0.002 0.000 0.245 399 I C 3.004 179.047 176.117 -0.123 0.000 1.100 399 I CA 1.371 62.667 61.300 -0.007 0.000 1.374 399 I CB -0.521 37.549 38.000 0.118 0.000 1.057 399 I HN 0.456 nan 8.210 nan 0.000 0.413 400 C N 0.995 120.080 119.300 -0.358 0.000 2.453 400 C HA -0.211 4.248 4.460 -0.002 0.000 0.277 400 C C 2.601 177.177 174.990 -0.691 0.000 1.262 400 C CA 1.750 60.227 59.018 -0.902 0.000 1.718 400 C CB -0.861 26.163 27.740 -1.192 0.000 2.031 400 C HN 0.544 nan 8.230 nan 0.000 0.480 401 D N -0.078 120.088 120.400 -0.390 0.000 2.178 401 D HA -0.085 4.554 4.640 -0.002 0.000 0.202 401 D C 2.073 178.265 176.300 -0.180 0.000 0.974 401 D CA 1.172 55.037 54.000 -0.226 0.000 0.841 401 D CB -0.006 40.795 40.800 0.003 0.000 0.953 401 D HN 0.377 nan 8.370 nan 0.000 0.478 402 K N -0.464 119.844 120.400 -0.153 0.000 2.361 402 K HA 0.099 4.418 4.320 -0.002 0.000 0.194 402 K C 1.536 178.075 176.600 -0.102 0.000 1.032 402 K CA 0.014 56.243 56.287 -0.095 0.000 1.048 402 K CB 0.284 32.746 32.500 -0.064 0.000 0.842 402 K HN 0.216 nan 8.250 nan 0.000 0.526 403 L N 0.840 121.974 121.223 -0.148 0.000 2.221 403 L HA 0.102 4.441 4.340 -0.002 0.000 0.202 403 L C -0.100 176.705 176.870 -0.108 0.000 1.074 403 L CA 1.150 55.936 54.840 -0.090 0.000 0.795 403 L CB -0.037 41.987 42.059 -0.060 0.000 0.960 403 L HN 0.070 nan 8.230 nan 0.000 0.458 404 K N -0.913 119.306 120.400 -0.302 0.000 1.550 404 K HA -0.192 4.127 4.320 -0.002 0.000 0.655 404 K C 0.031 176.550 176.600 -0.134 0.000 1.846 404 K CA 1.294 57.322 56.287 -0.432 0.000 1.076 404 K CB -2.075 30.338 32.500 -0.145 0.000 1.876 404 K HN 0.437 nan 8.250 nan 0.000 0.594 405 T N -0.773 113.752 114.554 -0.049 0.000 2.928 405 T HA 0.459 4.807 4.350 -0.002 0.000 0.284 405 T C -1.099 173.611 174.700 0.016 0.000 1.008 405 T CA -1.061 61.039 62.100 0.000 0.000 1.057 405 T CB 1.509 70.325 68.868 -0.088 0.000 1.018 405 T HN 0.557 nan 8.240 nan 0.000 0.493 406 P HA 0.157 nan 4.420 nan 0.000 0.249 406 P C 1.646 178.981 177.300 0.060 0.000 1.229 406 P CA 0.075 63.205 63.100 0.049 0.000 0.788 406 P CB -0.399 31.319 31.700 0.030 0.000 1.072 407 G N 0.939 109.779 108.800 0.066 0.000 2.529 407 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.219 407 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.219 407 G C 0.264 175.230 174.900 0.111 0.000 1.177 407 G CA 0.059 45.213 45.100 0.090 0.000 0.773 407 G HN 0.346 nan 8.290 nan 0.000 0.573 408 F N 3.198 123.182 119.950 0.056 0.000 2.464 408 F HA 0.418 4.945 4.527 -0.001 0.000 0.353 408 F C 1.145 177.034 175.800 0.147 0.000 1.191 408 F CA -0.885 57.223 58.000 0.180 0.000 1.147 408 F CB 0.226 39.290 39.000 0.107 0.000 1.294 408 F HN 0.167 nan 8.300 nan 0.000 0.583 409 S N 4.429 119.942 115.700 -0.311 0.000 2.634 409 S HA 0.244 4.712 4.470 -0.002 0.000 0.261 409 S C 1.251 175.688 174.600 -0.272 0.000 1.271 409 S CA -0.819 57.221 58.200 -0.267 0.000 0.985 409 S CB 1.209 64.078 63.200 -0.552 0.000 0.968 409 S HN 0.553 nan 8.310 nan 0.000 0.568 410 K N 0.537 120.772 120.400 -0.274 0.000 2.211 410 K HA -0.043 4.276 4.320 -0.002 0.000 0.203 410 K C 1.348 177.818 176.600 -0.216 0.000 1.050 410 K CA 1.006 57.077 56.287 -0.361 0.000 0.945 410 K CB -0.612 31.724 32.500 -0.274 0.000 0.732 410 K HN 0.632 nan 8.250 nan 0.000 0.451 411 D N -0.020 120.264 120.400 -0.193 0.000 2.117 411 D HA -0.148 4.490 4.640 -0.002 0.000 0.198 411 D C 1.892 178.192 176.300 0.000 0.000 0.982 411 D CA 0.998 54.941 54.000 -0.095 0.000 0.828 411 D CB -0.020 40.721 40.800 -0.099 0.000 0.967 411 D HN 0.142 nan 8.370 nan 0.000 0.464 412 Y N 1.043 121.190 120.300 -0.256 0.000 2.181 412 Y HA -0.124 4.425 4.550 -0.003 0.000 0.288 412 Y C 2.646 178.389 175.900 -0.263 0.000 1.146 412 Y CA -0.084 57.781 58.100 -0.392 0.000 1.164 412 Y CB -1.088 36.813 38.460 -0.931 0.000 0.982 412 Y HN -0.158 nan 8.280 nan 0.000 0.515 413 V N 0.295 120.190 119.914 -0.032 0.000 2.332 413 V HA -0.299 3.819 4.120 -0.002 0.000 0.248 413 V C 2.464 178.627 176.094 0.115 0.000 1.055 413 V CA 2.125 64.495 62.300 0.118 0.000 1.038 413 V CB -1.241 30.506 31.823 -0.127 0.000 0.651 413 V HN 0.561 nan 8.190 nan 0.000 0.450 414 S N 0.038 115.765 115.700 0.045 0.000 2.442 414 S HA -0.112 4.357 4.470 -0.002 0.000 0.236 414 S C 1.811 176.478 174.600 0.111 0.000 1.007 414 S CA 1.417 59.664 58.200 0.079 0.000 0.965 414 S CB -0.608 62.614 63.200 0.038 0.000 0.773 414 S HN 0.577 nan 8.310 nan 0.000 0.504 415 L N 1.042 122.332 121.223 0.111 0.000 2.395 415 L HA 0.125 4.463 4.340 -0.002 0.000 0.218 415 L C 2.226 179.182 176.870 0.143 0.000 1.130 415 L CA 0.746 55.653 54.840 0.112 0.000 0.826 415 L CB -0.186 41.926 42.059 0.088 0.000 0.941 415 L HN 0.506 nan 8.230 nan 0.000 0.451 416 V N -7.202 112.827 119.914 0.192 0.000 3.497 416 V HA 0.112 4.231 4.120 -0.002 0.000 0.272 416 V C 1.898 178.122 176.094 0.217 0.000 1.474 416 V CA -0.171 62.252 62.300 0.205 0.000 1.025 416 V CB -0.284 31.694 31.823 0.259 0.000 0.820 416 V HN 0.087 nan 8.190 nan 0.000 0.437 417 F N 3.104 123.098 119.950 0.073 0.000 2.051 417 F HA -0.050 4.475 4.527 -0.003 0.000 0.296 417 F C 2.413 178.205 175.800 -0.013 0.000 1.122 417 F CA 2.816 60.836 58.000 0.033 0.000 1.201 417 F CB -0.654 38.366 39.000 0.034 0.000 0.978 417 F HN 0.130 nan 8.300 nan 0.000 0.472 418 T N 1.289 115.864 114.554 0.035 0.000 2.788 418 T HA -0.109 4.239 4.350 -0.002 0.000 0.268 418 T C -0.629 174.015 174.700 -0.093 0.000 1.044 418 T CA 1.768 63.822 62.100 -0.075 0.000 1.139 418 T CB -1.237 67.674 68.868 0.073 0.000 0.867 418 T HN 0.163 nan 8.240 nan 0.000 0.454 419 P HA -0.004 nan 4.420 nan 0.000 0.215 419 P C 1.538 178.784 177.300 -0.089 0.000 1.153 419 P CA 0.884 63.964 63.100 -0.033 0.000 0.853 419 P CB -0.155 31.552 31.700 0.011 0.000 0.788 420 L N -1.664 119.487 121.223 -0.121 0.000 2.046 420 L HA -0.165 4.173 4.340 -0.002 0.000 0.208 420 L C 2.449 179.162 176.870 -0.263 0.000 1.077 420 L CA 1.324 56.067 54.840 -0.162 0.000 0.747 420 L CB -0.952 41.025 42.059 -0.137 0.000 0.896 420 L HN -0.039 nan 8.230 nan 0.000 0.432 421 L N -0.574 120.383 121.223 -0.444 0.000 2.046 421 L HA -0.240 4.099 4.340 -0.002 0.000 0.208 421 L C 2.225 178.882 176.870 -0.355 0.000 1.077 421 L CA 1.104 55.583 54.840 -0.601 0.000 0.747 421 L CB -0.650 40.708 42.059 -1.168 0.000 0.896 421 L HN 0.287 nan 8.230 nan 0.000 0.432 422 D N -0.170 120.127 120.400 -0.171 0.000 2.144 422 D HA -0.173 4.466 4.640 -0.002 0.000 0.199 422 D C 2.122 178.367 176.300 -0.092 0.000 0.984 422 D CA 0.997 54.984 54.000 -0.021 0.000 0.834 422 D CB -0.112 40.703 40.800 0.026 0.000 0.955 422 D HN -0.002 nan 8.370 nan 0.000 0.465 423 R N 0.465 120.901 120.500 -0.107 0.000 2.319 423 R HA 0.020 4.359 4.340 -0.002 0.000 0.204 423 R C 1.332 177.570 176.300 -0.104 0.000 0.954 423 R CA 0.505 56.547 56.100 -0.097 0.000 1.066 423 R CB -0.815 29.431 30.300 -0.089 0.000 0.991 423 R HN 0.169 nan 8.270 nan 0.000 0.486 424 T N -2.242 112.237 114.554 -0.124 0.000 3.163 424 T HA -0.097 4.251 4.350 -0.002 0.000 0.260 424 T C 1.292 175.936 174.700 -0.093 0.000 1.156 424 T CA 0.780 62.814 62.100 -0.110 0.000 1.072 424 T CB -0.183 68.612 68.868 -0.121 0.000 0.937 424 T HN 0.433 nan 8.240 nan 0.000 0.528 425 K N 0.535 120.876 120.400 -0.098 0.000 2.288 425 K HA 0.044 4.363 4.320 -0.002 0.000 0.201 425 K C 0.427 176.995 176.600 -0.054 0.000 1.048 425 K CA 0.368 56.608 56.287 -0.080 0.000 0.956 425 K CB -0.042 32.410 32.500 -0.080 0.000 0.746 425 K HN 0.218 nan 8.250 nan 0.000 0.461 426 E N 1.895 122.061 120.200 -0.056 0.000 2.414 426 E HA 0.018 4.366 4.350 -0.002 0.000 0.263 426 E C 0.070 176.647 176.600 -0.038 0.000 1.000 426 E CA 0.296 56.669 56.400 -0.045 0.000 0.914 426 E CB 1.305 30.973 29.700 -0.053 0.000 0.948 426 E HN 0.260 nan 8.360 nan 0.000 0.444 427 K N 1.556 121.939 120.400 -0.027 0.000 2.367 427 K HA 0.056 4.375 4.320 -0.002 0.000 0.195 427 K C 0.566 177.154 176.600 -0.020 0.000 1.060 427 K CA -0.132 56.142 56.287 -0.022 0.000 1.022 427 K CB 0.469 32.960 32.500 -0.014 0.000 0.894 427 K HN 0.187 nan 8.250 nan 0.000 0.540 428 K N 2.534 122.922 120.400 -0.020 0.000 2.430 428 K HA -0.006 4.312 4.320 -0.002 0.000 0.280 428 K C -2.140 174.446 176.600 -0.024 0.000 1.063 428 K CA -1.301 54.975 56.287 -0.018 0.000 1.071 428 K CB 0.703 33.193 32.500 -0.016 0.000 0.899 428 K HN -0.237 nan 8.250 nan 0.000 0.473 429 P HA -0.339 nan 4.420 nan 0.000 0.218 429 P C 1.127 178.408 177.300 -0.031 0.000 1.165 429 P CA 2.194 65.281 63.100 -0.022 0.000 0.922 429 P CB 0.085 31.776 31.700 -0.016 0.000 0.794 430 S N -1.674 114.007 115.700 -0.032 0.000 2.382 430 S HA -0.121 4.348 4.470 -0.002 0.000 0.228 430 S C 1.965 176.529 174.600 -0.060 0.000 1.027 430 S CA 1.603 59.776 58.200 -0.044 0.000 0.991 430 S CB -1.619 61.556 63.200 -0.041 0.000 0.823 430 S HN -0.038 nan 8.310 nan 0.000 0.469 431 V N 1.544 121.424 119.914 -0.057 0.000 2.283 431 V HA -0.026 4.093 4.120 -0.002 0.000 0.243 431 V C 2.418 178.470 176.094 -0.070 0.000 1.039 431 V CA 1.574 63.832 62.300 -0.070 0.000 1.016 431 V CB -0.755 31.030 31.823 -0.063 0.000 0.650 431 V HN 0.495 nan 8.190 nan 0.000 0.449 432 I N 0.547 121.083 120.570 -0.058 0.000 2.394 432 I HA -0.167 4.001 4.170 -0.002 0.000 0.251 432 I C 2.303 178.386 176.117 -0.056 0.000 1.136 432 I CA 1.622 62.888 61.300 -0.057 0.000 1.425 432 I CB -0.372 37.600 38.000 -0.046 0.000 1.079 432 I HN 0.330 nan 8.210 nan 0.000 0.425 433 E N 0.973 121.141 120.200 -0.052 0.000 2.110 433 E HA -0.142 4.206 4.350 -0.002 0.000 0.193 433 E C 2.154 178.716 176.600 -0.063 0.000 0.988 433 E CA 1.585 57.955 56.400 -0.049 0.000 0.804 433 E CB -0.457 29.217 29.700 -0.044 0.000 0.745 433 E HN 0.520 nan 8.360 nan 0.000 0.458 434 A N 0.352 123.122 122.820 -0.083 0.000 1.930 434 A HA -0.091 4.227 4.320 -0.002 0.000 0.217 434 A C 2.360 179.886 177.584 -0.096 0.000 1.175 434 A CA 1.369 53.341 52.037 -0.108 0.000 0.627 434 A CB -0.606 18.307 19.000 -0.145 0.000 0.815 434 A HN 0.341 nan 8.150 nan 0.000 0.443 435 I N -0.949 119.569 120.570 -0.086 0.000 2.252 435 I HA -0.248 3.920 4.170 -0.002 0.000 0.245 435 I C 2.771 178.849 176.117 -0.065 0.000 1.102 435 I CA 1.176 62.428 61.300 -0.080 0.000 1.385 435 I CB -0.328 37.621 38.000 -0.086 0.000 1.064 435 I HN 0.289 nan 8.210 nan 0.000 0.414 436 R N 0.981 121.447 120.500 -0.057 0.000 2.083 436 R HA -0.185 4.154 4.340 -0.002 0.000 0.237 436 R C 2.320 178.605 176.300 -0.026 0.000 1.137 436 R CA 1.492 57.568 56.100 -0.040 0.000 0.951 436 R CB -0.312 29.968 30.300 -0.033 0.000 0.851 436 R HN 0.336 nan 8.270 nan 0.000 0.434 437 K N 0.255 120.636 120.400 -0.033 0.000 2.063 437 K HA -0.116 4.203 4.320 -0.002 0.000 0.208 437 K C 2.191 178.783 176.600 -0.013 0.000 1.048 437 K CA 1.438 57.711 56.287 -0.023 0.000 0.928 437 K CB -0.177 32.301 32.500 -0.036 0.000 0.713 437 K HN 0.168 nan 8.250 nan 0.000 0.442 438 A N 1.372 124.177 122.820 -0.025 0.000 1.902 438 A HA -0.125 4.193 4.320 -0.002 0.000 0.217 438 A C 2.134 179.744 177.584 0.043 0.000 1.181 438 A CA 1.219 53.251 52.037 -0.008 0.000 0.623 438 A CB -0.594 18.391 19.000 -0.026 0.000 0.818 438 A HN 0.152 nan 8.150 nan 0.000 0.443 439 L N -0.763 120.485 121.223 0.041 0.000 2.046 439 L HA -0.164 4.174 4.340 -0.002 0.000 0.208 439 L C 2.561 179.506 176.870 0.126 0.000 1.077 439 L CA 1.026 55.927 54.840 0.102 0.000 0.747 439 L CB -0.465 41.602 42.059 0.013 0.000 0.896 439 L HN 0.371 nan 8.230 nan 0.000 0.432 440 L N -1.053 120.208 121.223 0.063 0.000 2.046 440 L HA -0.196 4.142 4.340 -0.002 0.000 0.208 440 L C 2.591 179.488 176.870 0.046 0.000 1.077 440 L CA 1.387 56.255 54.840 0.047 0.000 0.747 440 L CB -0.735 41.332 42.059 0.014 0.000 0.896 440 L HN 0.239 nan 8.230 nan 0.000 0.432 441 T N 0.043 114.630 114.554 0.054 0.000 2.737 441 T HA -0.122 4.226 4.350 -0.002 0.000 0.265 441 T C 1.916 176.709 174.700 0.155 0.000 1.038 441 T CA 1.266 63.418 62.100 0.086 0.000 1.144 441 T CB -0.159 68.755 68.868 0.077 0.000 0.866 441 T HN 0.179 nan 8.240 nan 0.000 0.434 442 I N 0.693 121.341 120.570 0.129 0.000 2.226 442 I HA -0.188 3.981 4.170 -0.002 0.000 0.245 442 I C 2.386 178.608 176.117 0.175 0.000 1.100 442 I CA 0.880 62.276 61.300 0.160 0.000 1.374 442 I CB -0.361 37.759 38.000 0.200 0.000 1.057 442 I HN 0.315 nan 8.210 nan 0.000 0.413 443 C N 0.424 119.808 119.300 0.139 0.000 2.456 443 C HA -0.090 4.369 4.460 -0.002 0.000 0.279 443 C C 2.708 177.705 174.990 0.011 0.000 1.427 443 C CA 0.506 59.578 59.018 0.090 0.000 1.778 443 C CB -1.073 26.738 27.740 0.118 0.000 1.842 443 C HN 0.443 nan 8.230 nan 0.000 0.531 444 K N -0.284 120.091 120.400 -0.042 0.000 2.076 444 K HA -0.078 4.240 4.320 -0.002 0.000 0.204 444 K C 1.565 177.960 176.600 -0.341 0.000 1.051 444 K CA 1.431 57.588 56.287 -0.217 0.000 0.949 444 K CB -0.205 32.104 32.500 -0.319 0.000 0.726 444 K HN 0.486 nan 8.250 nan 0.000 0.443 445 Y N -0.959 119.272 120.300 -0.115 0.000 2.420 445 Y HA -0.018 4.532 4.550 -0.001 0.000 0.292 445 Y C 0.158 175.793 175.900 -0.442 0.000 1.119 445 Y CA 0.620 58.571 58.100 -0.249 0.000 1.229 445 Y CB 0.363 38.681 38.460 -0.237 0.000 1.026 445 Y HN -0.032 nan 8.280 nan 0.000 0.554 446 Y N 0.490 120.824 120.300 0.057 0.000 2.787 446 Y HA 0.210 4.758 4.550 -0.002 0.000 0.352 446 Y C -0.542 175.326 175.900 -0.053 0.000 1.027 446 Y CA -1.964 56.132 58.100 -0.007 0.000 1.219 446 Y CB 0.311 38.749 38.460 -0.037 0.000 1.110 446 Y HN -0.140 nan 8.280 nan 0.000 0.614 447 D N 3.833 124.252 120.400 0.033 0.000 2.389 447 D HA 0.044 4.682 4.640 -0.002 0.000 0.263 447 D C -1.804 174.513 176.300 0.029 0.000 1.255 447 D CA -1.730 52.273 54.000 0.006 0.000 0.914 447 D CB 1.431 42.209 40.800 -0.037 0.000 1.116 447 D HN 0.217 nan 8.370 nan 0.000 0.502 448 P HA -0.086 nan 4.420 nan 0.000 0.219 448 P C 0.942 178.256 177.300 0.023 0.000 1.146 448 P CA 0.943 64.062 63.100 0.032 0.000 0.808 448 P CB 0.159 31.910 31.700 0.085 0.000 0.779 449 L N -1.862 119.380 121.223 0.031 0.000 2.629 449 L HA 0.242 4.580 4.340 -0.002 0.000 0.230 449 L C 0.886 177.778 176.870 0.037 0.000 1.151 449 L CA -0.734 54.132 54.840 0.044 0.000 0.924 449 L CB -0.778 41.313 42.059 0.054 0.000 1.137 449 L HN -0.137 nan 8.230 nan 0.000 0.457 450 A N 0.671 123.505 122.820 0.024 0.000 2.580 450 A HA 0.020 4.339 4.320 -0.002 0.000 0.244 450 A C 1.635 179.243 177.584 0.039 0.000 1.045 450 A CA 0.713 52.760 52.037 0.018 0.000 0.761 450 A CB 0.257 19.273 19.000 0.027 0.000 0.962 450 A HN 0.514 nan 8.150 nan 0.000 0.512 451 S N 2.063 117.779 115.700 0.027 0.000 2.442 451 S HA -0.196 4.273 4.470 -0.002 0.000 0.236 451 S C 1.834 176.464 174.600 0.051 0.000 1.007 451 S CA 1.409 59.637 58.200 0.047 0.000 0.965 451 S CB -0.751 62.465 63.200 0.026 0.000 0.773 451 S HN 1.583 nan 8.310 nan 0.000 0.504 452 S N 1.105 116.829 115.700 0.040 0.000 2.447 452 S HA 0.234 4.702 4.470 -0.002 0.000 0.233 452 S C 1.906 176.541 174.600 0.057 0.000 1.006 452 S CA 0.939 59.164 58.200 0.042 0.000 0.957 452 S CB -1.218 62.003 63.200 0.036 0.000 0.773 452 S HN 1.565 nan 8.310 nan 0.000 0.507 453 G N 1.632 110.473 108.800 0.069 0.000 2.179 453 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.260 453 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.260 453 G C 0.944 175.888 174.900 0.073 0.000 0.977 453 G CA 0.404 45.557 45.100 0.088 0.000 0.641 453 G HN 0.544 nan 8.290 nan 0.000 0.533 454 R N -0.028 120.510 120.500 0.063 0.000 2.152 454 R HA -0.022 4.317 4.340 -0.002 0.000 0.232 454 R C 1.173 177.504 176.300 0.050 0.000 1.117 454 R CA 1.319 57.455 56.100 0.059 0.000 0.981 454 R CB -0.161 30.184 30.300 0.074 0.000 0.870 454 R HN 0.394 nan 8.270 nan 0.000 0.451 455 N N 0.533 119.262 118.700 0.049 0.000 2.273 455 N HA 0.022 4.760 4.740 -0.002 0.000 0.231 455 N C 0.227 175.736 175.510 -0.002 0.000 1.134 455 N CA 0.127 53.188 53.050 0.018 0.000 0.856 455 N CB 0.846 39.356 38.487 0.039 0.000 1.068 455 N HN 0.303 nan 8.380 nan 0.000 0.510 456 E N 0.796 121.006 120.200 0.017 0.000 2.265 456 E HA -0.111 4.238 4.350 -0.002 0.000 0.196 456 E C 0.471 177.075 176.600 0.007 0.000 0.996 456 E CA 0.581 56.976 56.400 -0.008 0.000 0.832 456 E CB 0.136 29.898 29.700 0.102 0.000 0.756 456 E HN 0.525 nan 8.360 nan 0.000 0.491 460 K N 0.233 120.630 120.400 -0.004 0.000 2.097 460 K HA -0.135 4.183 4.320 -0.002 0.000 0.206 460 K C 1.353 178.011 176.600 0.098 0.000 1.049 460 K CA 1.609 57.925 56.287 0.049 0.000 0.933 460 K CB -0.163 32.392 32.500 0.091 0.000 0.717 460 K HN 0.403 nan 8.250 nan 0.000 0.442 461 D N 1.337 121.829 120.400 0.153 0.000 2.117 461 D HA -0.103 4.535 4.640 -0.002 0.000 0.197 461 D C 1.784 178.223 176.300 0.231 0.000 0.987 461 D CA 0.963 55.096 54.000 0.221 0.000 0.829 461 D CB -0.001 40.964 40.800 0.274 0.000 0.961 461 D HN 0.118 nan 8.370 nan 0.000 0.460 462 I N 0.238 120.902 120.570 0.157 0.000 2.179 462 I HA -0.249 3.920 4.170 -0.002 0.000 0.242 462 I C 2.534 178.678 176.117 0.044 0.000 1.088 462 I CA 0.579 61.931 61.300 0.087 0.000 1.357 462 I CB -0.202 37.879 38.000 0.134 0.000 1.051 462 I HN 0.040 nan 8.210 nan 0.000 0.409 463 L N 0.326 121.534 121.223 -0.025 0.000 2.079 463 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 463 L C 2.515 179.376 176.870 -0.016 0.000 1.081 463 L CA 1.504 56.284 54.840 -0.100 0.000 0.752 463 L CB -0.644 41.350 42.059 -0.108 0.000 0.896 463 L HN 0.295 nan 8.230 nan 0.000 0.433 464 E N -1.150 119.078 120.200 0.046 0.000 2.110 464 E HA -0.137 4.211 4.350 -0.002 0.000 0.193 464 E C 0.630 177.235 176.600 0.007 0.000 0.988 464 E CA 0.634 57.047 56.400 0.023 0.000 0.804 464 E CB -0.048 29.669 29.700 0.028 0.000 0.745 464 E HN 0.521 nan 8.360 nan 0.000 0.458 468 H N 2.858 121.886 119.070 -0.070 0.000 2.948 468 H HA -0.028 4.526 4.556 -0.002 0.000 0.351 468 H C 1.497 176.793 175.328 -0.054 0.000 1.079 468 H CA 1.234 57.231 56.048 -0.086 0.000 1.407 468 H CB 1.033 30.742 29.762 -0.087 0.000 1.373 468 H HN 0.124 nan 8.280 nan 0.000 0.605 469 K N 1.334 121.604 120.400 -0.216 0.000 2.211 469 K HA -0.037 4.281 4.320 -0.002 0.000 0.203 469 K C 0.110 176.769 176.600 0.098 0.000 1.050 469 K CA 1.165 57.414 56.287 -0.063 0.000 0.945 469 K CB 0.125 32.541 32.500 -0.141 0.000 0.732 469 K HN 0.329 nan 8.250 nan 0.000 0.451 470 T N 4.456 119.218 114.554 0.347 0.000 2.752 470 T HA 0.087 4.435 4.350 -0.002 0.000 0.295 470 T C -1.755 173.006 174.700 0.101 0.000 0.923 470 T CA -1.581 60.639 62.100 0.201 0.000 1.112 470 T CB 1.501 70.469 68.868 0.167 0.000 0.884 470 T HN 0.127 nan 8.240 nan 0.000 0.525 471 P HA -0.231 nan 4.420 nan 0.000 0.216 471 P C 1.480 178.783 177.300 0.006 0.000 1.153 471 P CA 1.171 64.285 63.100 0.022 0.000 0.858 471 P CB 0.382 32.088 31.700 0.010 0.000 0.789 472 Q N 0.238 120.035 119.800 -0.005 0.000 2.135 472 Q HA -0.137 4.202 4.340 -0.002 0.000 0.204 472 Q C 2.255 178.234 176.000 -0.035 0.000 0.981 472 Q CA 1.563 57.353 55.803 -0.021 0.000 0.856 472 Q CB -1.074 27.647 28.738 -0.028 0.000 0.902 472 Q HN 0.231 nan 8.270 nan 0.000 0.425 473 I N -0.016 120.521 120.570 -0.055 0.000 2.252 473 I HA -0.195 3.974 4.170 -0.002 0.000 0.245 473 I C 1.385 177.493 176.117 -0.015 0.000 1.102 473 I CA 0.634 61.884 61.300 -0.082 0.000 1.385 473 I CB -0.237 37.612 38.000 -0.252 0.000 1.064 473 I HN 0.149 nan 8.210 nan 0.000 0.414 477 C N 1.668 120.964 119.300 -0.007 0.000 2.446 477 C HA 0.021 4.480 4.460 -0.002 0.000 0.279 477 C C 2.671 177.702 174.990 0.068 0.000 1.366 477 C CA 1.600 60.622 59.018 0.007 0.000 1.763 477 C CB -0.796 26.947 27.740 0.005 0.000 1.929 477 C HN 0.455 nan 8.230 nan 0.000 0.509 478 T N 0.537 115.129 114.554 0.064 0.000 2.857 478 T HA -0.165 4.184 4.350 -0.002 0.000 0.266 478 T C 1.847 176.637 174.700 0.150 0.000 1.048 478 T CA 1.244 63.413 62.100 0.115 0.000 1.139 478 T CB -0.233 68.674 68.868 0.066 0.000 0.874 478 T HN 0.634 nan 8.240 nan 0.000 0.455 479 Q N 0.193 120.042 119.800 0.082 0.000 2.119 479 Q HA -0.027 4.312 4.340 -0.002 0.000 0.201 479 Q C 2.321 178.361 176.000 0.067 0.000 0.972 479 Q CA 0.921 56.761 55.803 0.062 0.000 0.847 479 Q CB -0.314 28.441 28.738 0.029 0.000 0.903 479 Q HN 0.338 nan 8.270 nan 0.000 0.433 480 L N 0.135 121.404 121.223 0.077 0.000 2.017 480 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 480 L C 2.061 179.007 176.870 0.126 0.000 1.073 480 L CA 1.597 56.485 54.840 0.080 0.000 0.745 480 L CB -0.627 41.473 42.059 0.068 0.000 0.894 480 L HN 0.143 nan 8.230 nan 0.000 0.432 481 F N 0.629 120.592 119.950 0.021 0.000 2.134 481 F HA -0.236 4.291 4.527 0.000 0.000 0.299 481 F C 2.212 178.030 175.800 0.029 0.000 1.097 481 F CA 1.859 59.877 58.000 0.030 0.000 1.264 481 F CB -0.540 38.475 39.000 0.026 0.000 1.001 481 F HN 0.246 nan 8.300 nan 0.000 0.479 482 N N 0.858 119.544 118.700 -0.023 0.000 2.166 482 N HA -0.150 4.588 4.740 -0.002 0.000 0.186 482 N C 2.037 177.468 175.510 -0.131 0.000 1.019 482 N CA 1.517 54.494 53.050 -0.122 0.000 0.856 482 N CB -0.909 37.584 38.487 0.009 0.000 0.993 482 N HN 0.436 nan 8.380 nan 0.000 0.426 483 A N 0.511 123.291 122.820 -0.066 0.000 1.902 483 A HA -0.015 4.303 4.320 -0.002 0.000 0.217 483 A C 1.712 179.245 177.584 -0.085 0.000 1.181 483 A CA 0.821 52.826 52.037 -0.055 0.000 0.623 483 A CB -0.584 18.404 19.000 -0.020 0.000 0.818 483 A HN 0.240 nan 8.150 nan 0.000 0.443 487 E N 1.728 121.895 120.200 -0.057 0.000 2.358 487 E HA -0.060 4.288 4.350 -0.002 0.000 0.195 487 E C 0.097 176.646 176.600 -0.086 0.000 1.010 487 E CA 0.635 56.994 56.400 -0.068 0.000 0.856 487 E CB 0.146 29.800 29.700 -0.076 0.000 0.795 487 E HN 0.155 nan 8.360 nan 0.000 0.504 488 E N 1.574 121.723 120.200 -0.086 0.000 2.406 488 E HA -0.080 4.268 4.350 -0.002 0.000 0.258 488 E C 0.331 176.782 176.600 -0.247 0.000 1.043 488 E CA 0.477 56.780 56.400 -0.161 0.000 0.929 488 E CB 0.305 29.912 29.700 -0.154 0.000 0.969 488 E HN -0.250 nan 8.360 nan 0.000 0.462 489 K N 3.644 123.894 120.400 -0.251 0.000 2.553 489 K HA 0.141 4.460 4.320 -0.002 0.000 0.205 489 K C -0.679 175.778 176.600 -0.238 0.000 1.168 489 K CA -0.021 56.123 56.287 -0.238 0.000 1.043 489 K CB 0.780 33.198 32.500 -0.136 0.000 0.967 489 K HN 0.458 nan 8.250 nan 0.000 0.585 490 D N 1.009 121.255 120.400 -0.257 0.000 2.696 490 D HA 0.213 4.852 4.640 -0.002 0.000 0.269 490 D C -0.004 176.180 176.300 -0.193 0.000 1.319 490 D CA 0.146 54.034 54.000 -0.187 0.000 0.826 490 D CB 1.215 41.936 40.800 -0.132 0.000 1.086 490 D HN 0.272 nan 8.370 nan 0.000 0.481 491 G N 0.722 109.333 108.800 -0.316 0.000 3.187 491 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.682 491 G HA3 -0.192 3.766 3.960 -0.002 0.000 0.682 491 G C -0.555 174.202 174.900 -0.237 0.000 1.266 491 G CA -0.896 44.070 45.100 -0.223 0.000 0.902 491 G HN 0.099 nan 8.290 nan 0.000 0.589 492 Y N 1.728 122.056 120.300 0.048 0.000 2.458 492 Y HA 0.167 4.713 4.550 -0.005 0.000 0.256 492 Y C 2.683 178.705 175.900 0.204 0.000 1.159 492 Y CA 0.774 58.935 58.100 0.102 0.000 1.261 492 Y CB 0.521 39.001 38.460 0.034 0.000 1.119 492 Y HN 0.836 nan 8.280 nan 0.000 0.524 493 S N -1.206 114.651 115.700 0.262 0.000 2.365 493 S HA -0.236 4.233 4.470 -0.002 0.000 0.225 493 S C 1.946 176.680 174.600 0.223 0.000 1.039 493 S CA 2.113 60.444 58.200 0.218 0.000 1.033 493 S CB -0.977 62.306 63.200 0.137 0.000 0.887 493 S HN 0.385 nan 8.310 nan 0.000 0.447 494 T N 2.702 117.384 114.554 0.214 0.000 2.777 494 T HA 0.065 4.414 4.350 -0.002 0.000 0.266 494 T C 1.710 176.616 174.700 0.344 0.000 1.040 494 T CA 1.243 63.496 62.100 0.256 0.000 1.141 494 T CB -0.610 68.373 68.868 0.192 0.000 0.868 494 T HN 0.321 nan 8.240 nan 0.000 0.444 495 L N 1.341 122.766 121.223 0.337 0.000 2.042 495 L HA -0.091 4.247 4.340 -0.002 0.000 0.210 495 L C 2.498 179.595 176.870 0.379 0.000 1.076 495 L CA 1.872 56.952 54.840 0.401 0.000 0.749 495 L CB -0.775 41.564 42.059 0.466 0.000 0.893 495 L HN 0.241 nan 8.230 nan 0.000 0.432 496 Q N -0.838 119.167 119.800 0.342 0.000 2.124 496 Q HA -0.212 4.127 4.340 -0.002 0.000 0.202 496 Q C 2.329 178.342 176.000 0.021 0.000 0.977 496 Q CA 1.467 57.291 55.803 0.035 0.000 0.850 496 Q CB -0.052 28.721 28.738 0.058 0.000 0.901 496 Q HN 0.512 nan 8.270 nan 0.000 0.429 497 R N -0.948 119.620 120.500 0.114 0.000 2.120 497 R HA -0.146 4.192 4.340 -0.002 0.000 0.234 497 R C 1.476 177.739 176.300 -0.062 0.000 1.123 497 R CA 1.285 57.395 56.100 0.017 0.000 0.975 497 R CB -0.032 30.285 30.300 0.028 0.000 0.866 497 R HN 0.377 nan 8.270 nan 0.000 0.446 498 Y N -0.176 120.153 120.300 0.049 0.000 2.500 498 Y HA -0.032 4.517 4.550 -0.003 0.000 0.270 498 Y C 1.793 177.714 175.900 0.034 0.000 1.134 498 Y CA -0.129 58.000 58.100 0.049 0.000 1.293 498 Y CB 0.003 38.517 38.460 0.089 0.000 1.063 498 Y HN -0.020 nan 8.280 nan 0.000 0.534 499 L N 0.723 122.028 121.223 0.137 0.000 1.941 499 L HA -0.290 4.049 4.340 -0.002 0.000 0.224 499 L C 2.100 178.996 176.870 0.044 0.000 1.081 499 L CA 2.058 56.940 54.840 0.069 0.000 0.784 499 L CB -0.504 41.484 42.059 -0.118 0.000 0.894 499 L HN -0.046 nan 8.230 nan 0.000 0.436 500 K N -0.450 119.942 120.400 -0.013 0.000 2.103 500 K HA -0.068 4.250 4.320 -0.002 0.000 0.204 500 K C 1.797 178.398 176.600 0.002 0.000 1.052 500 K CA 1.437 57.725 56.287 0.001 0.000 0.945 500 K CB -0.573 31.904 32.500 -0.039 0.000 0.722 500 K HN 0.489 nan 8.250 nan 0.000 0.443 501 D N 0.359 120.748 120.400 -0.019 0.000 2.271 501 D HA -0.043 4.596 4.640 -0.002 0.000 0.206 501 D C 1.478 177.777 176.300 -0.002 0.000 0.967 501 D CA 0.756 54.741 54.000 -0.024 0.000 0.867 501 D CB 0.415 41.179 40.800 -0.061 0.000 0.960 501 D HN 0.210 nan 8.370 nan 0.000 0.509 502 E N -0.248 119.970 120.200 0.030 0.000 2.444 502 E HA 0.082 4.431 4.350 -0.002 0.000 0.203 502 E C 2.272 178.892 176.600 0.034 0.000 0.847 502 E CA 0.133 56.570 56.400 0.062 0.000 1.142 502 E CB 0.287 30.093 29.700 0.177 0.000 1.125 502 E HN 0.018 nan 8.360 nan 0.000 0.521 503 V N 1.791 121.735 119.914 0.051 0.000 2.255 503 V HA -0.160 3.958 4.120 -0.002 0.000 0.243 503 V C 2.574 178.642 176.094 -0.044 0.000 1.038 503 V CA 1.341 63.631 62.300 -0.017 0.000 1.008 503 V CB -0.536 31.344 31.823 0.095 0.000 0.645 503 V HN 0.003 nan 8.190 nan 0.000 0.449 504 V N 0.517 120.418 119.914 -0.022 0.000 2.282 504 V HA -0.185 3.933 4.120 -0.002 0.000 0.249 504 V C 0.111 176.197 176.094 -0.013 0.000 1.057 504 V CA 2.659 64.920 62.300 -0.065 0.000 1.032 504 V CB -1.842 29.989 31.823 0.013 0.000 0.645 504 V HN 0.499 nan 8.190 nan 0.000 0.447 505 P HA -0.133 nan 4.420 nan 0.000 0.216 505 P C 1.751 179.058 177.300 0.010 0.000 1.150 505 P CA 1.575 64.689 63.100 0.024 0.000 0.837 505 P CB -0.023 31.687 31.700 0.016 0.000 0.786 506 I N -1.599 118.959 120.570 -0.021 0.000 2.286 506 I HA -0.157 4.011 4.170 -0.002 0.000 0.245 506 I C 2.131 178.230 176.117 -0.029 0.000 1.104 506 I CA 1.048 62.326 61.300 -0.037 0.000 1.397 506 I CB -0.690 37.260 38.000 -0.083 0.000 1.072 506 I HN -0.206 nan 8.210 nan 0.000 0.417 507 V N 1.333 121.222 119.914 -0.043 0.000 2.407 507 V HA -0.274 3.844 4.120 -0.002 0.000 0.248 507 V C 2.330 178.459 176.094 0.060 0.000 1.055 507 V CA 1.766 64.056 62.300 -0.018 0.000 1.049 507 V CB -0.438 31.322 31.823 -0.104 0.000 0.662 507 V HN 0.345 nan 8.190 nan 0.000 0.455 508 I N -0.334 120.289 120.570 0.089 0.000 2.226 508 I HA -0.309 3.859 4.170 -0.002 0.000 0.245 508 I C 2.671 178.837 176.117 0.081 0.000 1.100 508 I CA 1.602 62.991 61.300 0.148 0.000 1.374 508 I CB -0.385 37.712 38.000 0.161 0.000 1.057 508 I HN 0.392 nan 8.210 nan 0.000 0.413 509 Q N 0.255 120.081 119.800 0.044 0.000 2.124 509 Q HA -0.171 4.168 4.340 -0.002 0.000 0.202 509 Q C 2.322 178.321 176.000 -0.003 0.000 0.977 509 Q CA 1.210 57.025 55.803 0.020 0.000 0.850 509 Q CB 0.044 28.787 28.738 0.007 0.000 0.901 509 Q HN 0.461 nan 8.270 nan 0.000 0.429 510 I N 0.138 120.700 120.570 -0.013 0.000 2.202 510 I HA -0.193 3.976 4.170 -0.002 0.000 0.242 510 I C 2.303 178.360 176.117 -0.100 0.000 1.091 510 I CA 1.058 62.330 61.300 -0.048 0.000 1.368 510 I CB -1.055 36.919 38.000 -0.043 0.000 1.058 510 I HN 0.051 nan 8.210 nan 0.000 0.410 511 V N 1.637 121.505 119.914 -0.076 0.000 2.490 511 V HA -0.212 3.906 4.120 -0.002 0.000 0.250 511 V C 1.704 177.743 176.094 -0.091 0.000 1.061 511 V CA 1.494 63.705 62.300 -0.149 0.000 1.064 511 V CB -0.729 31.133 31.823 0.064 0.000 0.670 511 V HN 0.455 nan 8.190 nan 0.000 0.461 512 N N -0.484 118.203 118.700 -0.021 0.000 2.322 512 N HA 0.030 4.769 4.740 -0.002 0.000 0.194 512 N C 0.572 176.071 175.510 -0.018 0.000 1.126 512 N CA 0.097 53.146 53.050 -0.001 0.000 0.845 512 N CB -0.115 38.385 38.487 0.022 0.000 0.976 512 N HN 0.530 nan 8.380 nan 0.000 0.475 513 D N 0.716 121.088 120.400 -0.046 0.000 2.400 513 D HA -0.043 4.596 4.640 -0.002 0.000 0.238 513 D C 1.212 177.494 176.300 -0.030 0.000 1.157 513 D CA 0.475 54.452 54.000 -0.038 0.000 0.889 513 D CB 1.385 42.153 40.800 -0.053 0.000 1.199 513 D HN 0.204 nan 8.370 nan 0.000 0.436 514 T N 0.219 114.763 114.554 -0.016 0.000 3.023 514 T HA -0.081 4.267 4.350 -0.002 0.000 0.266 514 T C 0.923 175.618 174.700 -0.009 0.000 1.093 514 T CA 0.329 62.424 62.100 -0.008 0.000 1.129 514 T CB 0.261 69.127 68.868 -0.003 0.000 0.899 514 T HN 0.251 nan 8.240 nan 0.000 0.491 515 Q N 2.212 122.002 119.800 -0.018 0.000 2.279 515 Q HA 0.236 4.574 4.340 -0.002 0.000 0.256 515 Q C -1.569 174.415 176.000 -0.026 0.000 0.937 515 Q CA -2.460 53.333 55.803 -0.016 0.000 0.933 515 Q CB 1.746 30.474 28.738 -0.017 0.000 1.189 515 Q HN 0.246 nan 8.270 nan 0.000 0.417 516 P HA -0.182 nan 4.420 nan 0.000 0.216 516 P C 0.751 178.041 177.300 -0.016 0.000 1.150 516 P CA 1.384 64.484 63.100 0.000 0.000 0.837 516 P CB 0.326 32.041 31.700 0.026 0.000 0.786 517 A N 0.059 122.870 122.820 -0.014 0.000 1.933 517 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 517 A C 2.377 179.936 177.584 -0.042 0.000 1.175 517 A CA 1.335 53.363 52.037 -0.015 0.000 0.628 517 A CB -1.453 17.543 19.000 -0.008 0.000 0.814 517 A HN 0.141 nan 8.150 nan 0.000 0.444 518 I N -1.154 119.381 120.570 -0.058 0.000 2.286 518 I HA -0.211 3.957 4.170 -0.002 0.000 0.245 518 I C 2.721 178.740 176.117 -0.163 0.000 1.104 518 I CA 0.991 62.243 61.300 -0.080 0.000 1.397 518 I CB -0.390 37.574 38.000 -0.061 0.000 1.072 518 I HN 0.272 nan 8.210 nan 0.000 0.417 519 R N 0.363 120.726 120.500 -0.229 0.000 2.091 519 R HA -0.146 4.193 4.340 -0.002 0.000 0.238 519 R C 2.321 178.160 176.300 -0.769 0.000 1.136 519 R CA 1.999 57.784 56.100 -0.524 0.000 0.959 519 R CB -0.758 29.266 30.300 -0.460 0.000 0.856 519 R HN 0.354 nan 8.270 nan 0.000 0.437 520 T N 1.614 115.983 114.554 -0.308 0.000 2.720 520 T HA -0.109 4.239 4.350 -0.002 0.000 0.268 520 T C 1.850 176.530 174.700 -0.033 0.000 1.037 520 T CA 1.104 63.179 62.100 -0.042 0.000 1.144 520 T CB -0.081 68.826 68.868 0.065 0.000 0.864 520 T HN 0.080 nan 8.240 nan 0.000 0.444 521 I N 1.435 121.965 120.570 -0.068 0.000 2.315 521 I HA -0.048 4.120 4.170 -0.002 0.000 0.248 521 I C 2.862 178.970 176.117 -0.015 0.000 1.117 521 I CA 1.214 62.505 61.300 -0.014 0.000 1.404 521 I CB -1.817 36.176 38.000 -0.011 0.000 1.071 521 I HN 0.306 nan 8.210 nan 0.000 0.419 522 G N 0.556 109.282 108.800 -0.125 0.000 2.408 522 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.217 522 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.217 522 G C 1.495 176.428 174.900 0.054 0.000 1.150 522 G CA 0.260 45.309 45.100 -0.084 0.000 0.776 522 G HN 0.193 nan 8.290 nan 0.000 0.542 523 F N 1.009 121.012 119.950 0.088 0.000 2.171 523 F HA 0.048 4.573 4.527 -0.003 0.000 0.300 523 F C 2.469 178.322 175.800 0.089 0.000 1.090 523 F CA 0.882 58.931 58.000 0.083 0.000 1.293 523 F CB -0.667 38.355 39.000 0.036 0.000 1.013 523 F HN 0.282 nan 8.300 nan 0.000 0.486 524 E N 0.123 120.469 120.200 0.242 0.000 2.077 524 E HA -0.168 4.180 4.350 -0.002 0.000 0.193 524 E C 2.255 178.932 176.600 0.129 0.000 0.989 524 E CA 1.498 57.989 56.400 0.151 0.000 0.800 524 E CB -0.031 29.730 29.700 0.101 0.000 0.746 524 E HN 0.274 nan 8.360 nan 0.000 0.452 525 S N 0.084 115.863 115.700 0.131 0.000 2.359 525 S HA -0.148 4.321 4.470 -0.002 0.000 0.224 525 S C 1.582 176.228 174.600 0.078 0.000 1.035 525 S CA 1.162 59.427 58.200 0.108 0.000 1.018 525 S CB -0.444 62.833 63.200 0.128 0.000 0.876 525 S HN 0.342 nan 8.310 nan 0.000 0.448 526 F N 1.702 121.661 119.950 0.014 0.000 2.186 526 F HA -0.099 4.426 4.527 -0.004 0.000 0.299 526 F C 2.464 178.209 175.800 -0.092 0.000 1.090 526 F CA 0.744 58.693 58.000 -0.084 0.000 1.307 526 F CB -0.270 38.706 39.000 -0.039 0.000 1.019 526 F HN 0.199 nan 8.300 nan 0.000 0.489 527 A N 0.427 123.380 122.820 0.221 0.000 1.902 527 A HA -0.176 4.142 4.320 -0.002 0.000 0.217 527 A C 2.116 179.745 177.584 0.075 0.000 1.181 527 A CA 1.708 53.820 52.037 0.125 0.000 0.623 527 A CB -1.057 18.001 19.000 0.096 0.000 0.818 527 A HN 0.437 nan 8.150 nan 0.000 0.443 528 I N -0.391 120.209 120.570 0.050 0.000 2.226 528 I HA -0.268 3.900 4.170 -0.002 0.000 0.245 528 I C 2.368 178.476 176.117 -0.015 0.000 1.100 528 I CA 1.149 62.450 61.300 0.001 0.000 1.374 528 I CB -0.326 37.661 38.000 -0.022 0.000 1.057 528 I HN 0.291 nan 8.210 nan 0.000 0.413 529 L N 0.240 121.459 121.223 -0.007 0.000 2.083 529 L HA -0.223 4.116 4.340 -0.002 0.000 0.209 529 L C 2.468 179.471 176.870 0.222 0.000 1.083 529 L CA 1.440 56.314 54.840 0.056 0.000 0.752 529 L CB -0.370 41.564 42.059 -0.209 0.000 0.899 529 L HN 0.238 nan 8.230 nan 0.000 0.433 530 I N -0.706 119.956 120.570 0.153 0.000 2.353 530 I HA -0.224 3.945 4.170 -0.002 0.000 0.248 530 I C 2.385 178.602 176.117 0.167 0.000 1.119 530 I CA 0.867 62.343 61.300 0.294 0.000 1.417 530 I CB -0.230 37.905 38.000 0.224 0.000 1.078 530 I HN 0.148 nan 8.210 nan 0.000 0.421 531 K N 0.676 121.111 120.400 0.059 0.000 2.211 531 K HA -0.016 4.303 4.320 -0.002 0.000 0.203 531 K C 1.938 178.471 176.600 -0.110 0.000 1.050 531 K CA 1.275 57.556 56.287 -0.009 0.000 0.945 531 K CB -0.174 32.314 32.500 -0.020 0.000 0.732 531 K HN 0.392 nan 8.250 nan 0.000 0.451 532 I N -0.848 119.586 120.570 -0.228 0.000 2.296 532 I HA -0.155 4.013 4.170 -0.002 0.000 0.242 532 I C 1.460 177.182 176.117 -0.658 0.000 1.087 532 I CA 1.061 61.970 61.300 -0.651 0.000 1.393 532 I CB -0.085 37.249 38.000 -1.109 0.000 1.093 532 I HN -0.070 nan 8.210 nan 0.000 0.421 533 F N 0.699 120.630 119.950 -0.033 0.000 2.746 533 F HA 0.397 4.925 4.527 0.001 0.000 0.297 533 F C 1.241 177.046 175.800 0.009 0.000 1.113 533 F CA 0.361 58.350 58.000 -0.018 0.000 1.367 533 F CB -0.223 38.776 39.000 -0.001 0.000 1.111 533 F HN 0.144 nan 8.300 nan 0.000 0.590 537 T N -0.084 114.373 114.554 -0.161 0.000 3.007 537 T HA 0.083 4.431 4.350 -0.002 0.000 0.270 537 T C 0.503 174.942 174.700 -0.434 0.000 1.107 537 T CA 1.086 62.963 62.100 -0.372 0.000 1.118 537 T CB -0.239 68.270 68.868 -0.598 0.000 0.889 537 T HN 0.134 nan 8.240 nan 0.000 0.506 538 F N -0.495 119.531 119.950 0.127 0.000 2.653 538 F HA 0.403 4.928 4.527 -0.004 0.000 0.304 538 F C 1.699 177.587 175.800 0.147 0.000 1.092 538 F CA -0.627 57.491 58.000 0.197 0.000 1.279 538 F CB -0.469 38.765 39.000 0.390 0.000 1.044 538 F HN -0.039 nan 8.300 nan 0.000 0.564 539 V N 1.139 121.174 119.914 0.201 0.000 2.282 539 V HA -0.365 3.753 4.120 -0.002 0.000 0.249 539 V C 2.618 178.787 176.094 0.126 0.000 1.057 539 V CA 2.587 64.967 62.300 0.133 0.000 1.032 539 V CB -0.252 31.616 31.823 0.075 0.000 0.645 539 V HN 0.431 nan 8.190 nan 0.000 0.447 540 K N -1.116 119.354 120.400 0.116 0.000 2.032 540 K HA -0.202 4.116 4.320 -0.002 0.000 0.209 540 K C 2.106 178.797 176.600 0.151 0.000 1.048 540 K CA 2.290 58.640 56.287 0.104 0.000 0.927 540 K CB -0.470 32.072 32.500 0.070 0.000 0.712 540 K HN 0.609 nan 8.250 nan 0.000 0.441 541 T N 1.805 116.492 114.554 0.221 0.000 2.708 541 T HA -0.098 4.250 4.350 -0.002 0.000 0.266 541 T C 1.820 176.649 174.700 0.215 0.000 1.037 541 T CA 1.400 63.669 62.100 0.281 0.000 1.146 541 T CB -0.145 69.000 68.868 0.461 0.000 0.865 541 T HN 0.162 nan 8.240 nan 0.000 0.435 542 L N 0.849 122.157 121.223 0.141 0.000 2.083 542 L HA -0.073 4.265 4.340 -0.002 0.000 0.209 542 L C 2.782 179.661 176.870 0.015 0.000 1.083 542 L CA 1.078 55.904 54.840 -0.024 0.000 0.752 542 L CB -0.485 41.541 42.059 -0.056 0.000 0.899 542 L HN 0.158 nan 8.230 nan 0.000 0.433 543 E N -0.892 119.349 120.200 0.069 0.000 2.338 543 E HA -0.226 4.123 4.350 -0.002 0.000 0.197 543 E C 1.763 178.422 176.600 0.098 0.000 1.007 543 E CA 0.930 57.368 56.400 0.064 0.000 0.849 543 E CB -0.117 29.625 29.700 0.071 0.000 0.774 543 E HN 0.542 nan 8.360 nan 0.000 0.506 544 H N -0.155 118.932 119.070 0.030 0.000 2.525 544 H HA 0.184 4.738 4.556 -0.003 0.000 0.275 544 H C 0.805 176.150 175.328 0.028 0.000 0.984 544 H CA 0.163 56.231 56.048 0.033 0.000 1.264 544 H CB 0.144 29.937 29.762 0.051 0.000 1.432 544 H HN -0.062 nan 8.280 nan 0.000 0.549 545 L N 0.994 122.194 121.223 -0.039 0.000 2.474 545 L HA 0.033 4.372 4.340 -0.002 0.000 0.259 545 L C 0.422 177.230 176.870 -0.104 0.000 1.232 545 L CA -0.274 54.516 54.840 -0.084 0.000 0.821 545 L CB 0.350 42.385 42.059 -0.040 0.000 1.108 545 L HN 0.300 nan 8.230 nan 0.000 0.495 546 D N 0.801 121.155 120.400 -0.078 0.000 2.414 546 D HA -0.062 4.577 4.640 -0.002 0.000 0.242 546 D C 0.760 177.029 176.300 -0.052 0.000 1.129 546 D CA 0.170 54.133 54.000 -0.061 0.000 0.885 546 D CB 0.660 41.441 40.800 -0.031 0.000 1.198 546 D HN 0.460 nan 8.370 nan 0.000 0.437 547 N N 1.860 120.530 118.700 -0.049 0.000 2.091 547 N HA -0.199 4.539 4.740 -0.002 0.000 0.193 547 N C 1.778 177.251 175.510 -0.061 0.000 1.021 547 N CA 1.031 54.051 53.050 -0.050 0.000 0.862 547 N CB -0.174 38.289 38.487 -0.039 0.000 1.018 547 N HN 0.497 nan 8.380 nan 0.000 0.429 548 L N 0.267 121.459 121.223 -0.052 0.000 2.012 548 L HA -0.184 4.154 4.340 -0.002 0.000 0.210 548 L C 1.935 178.741 176.870 -0.106 0.000 1.073 548 L CA 1.524 56.325 54.840 -0.065 0.000 0.748 548 L CB -0.238 41.800 42.059 -0.035 0.000 0.891 548 L HN 0.203 nan 8.230 nan 0.000 0.431 549 K N -0.681 119.681 120.400 -0.062 0.000 2.097 549 K HA -0.209 4.110 4.320 -0.002 0.000 0.205 549 K C 2.245 178.742 176.600 -0.172 0.000 1.050 549 K CA 1.291 57.540 56.287 -0.063 0.000 0.938 549 K CB -0.206 32.375 32.500 0.135 0.000 0.718 549 K HN 0.290 nan 8.250 nan 0.000 0.442 550 R N 1.798 122.214 120.500 -0.139 0.000 2.073 550 R HA -0.140 4.198 4.340 -0.002 0.000 0.234 550 R C 1.832 178.020 176.300 -0.187 0.000 1.134 550 R CA 1.664 57.660 56.100 -0.173 0.000 0.952 550 R CB 0.051 30.279 30.300 -0.121 0.000 0.850 550 R HN 0.069 nan 8.270 nan 0.000 0.433 551 K N 0.152 120.454 120.400 -0.163 0.000 2.097 551 K HA -0.181 4.137 4.320 -0.002 0.000 0.206 551 K C 2.119 178.589 176.600 -0.217 0.000 1.049 551 K CA 1.446 57.640 56.287 -0.154 0.000 0.933 551 K CB -0.071 32.358 32.500 -0.119 0.000 0.717 551 K HN -0.027 nan 8.250 nan 0.000 0.442 552 K N 1.527 121.724 120.400 -0.338 0.000 2.057 552 K HA -0.064 4.255 4.320 -0.002 0.000 0.207 552 K C 1.759 178.074 176.600 -0.474 0.000 1.049 552 K CA 1.124 57.099 56.287 -0.521 0.000 0.931 552 K CB -0.102 31.779 32.500 -1.032 0.000 0.714 552 K HN 0.059 nan 8.250 nan 0.000 0.440 553 I N 0.618 120.942 120.570 -0.411 0.000 2.202 553 I HA -0.257 3.912 4.170 -0.002 0.000 0.242 553 I C 2.015 178.053 176.117 -0.133 0.000 1.091 553 I CA 1.431 62.602 61.300 -0.216 0.000 1.368 553 I CB -0.288 37.576 38.000 -0.226 0.000 1.058 553 I HN 0.279 nan 8.210 nan 0.000 0.410 554 E N 0.469 120.586 120.200 -0.139 0.000 2.077 554 E HA -0.290 4.058 4.350 -0.002 0.000 0.193 554 E C 2.011 178.570 176.600 -0.068 0.000 0.989 554 E CA 1.349 57.700 56.400 -0.082 0.000 0.800 554 E CB -0.082 29.572 29.700 -0.077 0.000 0.746 554 E HN 0.345 nan 8.360 nan 0.000 0.452 555 E N 0.390 120.532 120.200 -0.097 0.000 2.106 555 E HA -0.124 4.224 4.350 -0.002 0.000 0.192 555 E C 1.894 178.460 176.600 -0.057 0.000 0.984 555 E CA 1.519 57.873 56.400 -0.078 0.000 0.806 555 E CB -0.122 29.517 29.700 -0.102 0.000 0.750 555 E HN 0.072 nan 8.360 nan 0.000 0.458 556 T N -0.336 114.179 114.554 -0.065 0.000 2.867 556 T HA -0.077 4.272 4.350 -0.002 0.000 0.268 556 T C 1.819 176.521 174.700 0.004 0.000 1.057 556 T CA 1.065 63.153 62.100 -0.019 0.000 1.136 556 T CB -0.188 68.687 68.868 0.011 0.000 0.874 556 T HN 0.007 nan 8.240 nan 0.000 0.466 557 V N 1.567 121.481 119.914 0.001 0.000 2.490 557 V HA -0.188 3.931 4.120 -0.002 0.000 0.250 557 V C 2.346 178.445 176.094 0.008 0.000 1.061 557 V CA 1.579 63.888 62.300 0.015 0.000 1.064 557 V CB -0.452 31.383 31.823 0.020 0.000 0.670 557 V HN 0.517 nan 8.190 nan 0.000 0.461 558 K N -0.666 119.733 120.400 -0.003 0.000 2.116 558 K HA 0.002 4.321 4.320 -0.002 0.000 0.203 558 K C 1.194 177.793 176.600 -0.002 0.000 1.052 558 K CA 0.803 57.088 56.287 -0.004 0.000 0.952 558 K CB -0.220 32.274 32.500 -0.011 0.000 0.729 558 K HN 0.431 nan 8.250 nan 0.000 0.446 559 T N 0.000 114.552 114.554 -0.003 0.000 3.816 559 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 559 T CA 0.000 62.101 62.100 0.001 0.000 1.349 559 T CB 0.000 68.869 68.868 0.001 0.000 0.612 559 T HN 0.000 nan 8.240 nan 0.000 0.658