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 1xqc_1_A DATA FIRST_RESID 307 DATA SEQUENCE ALSLTADQMV SALLDAEPPI LYSEXXXXXX XXXXSMMGLL TNLADRELVH DATA SEQUENCE MINWAKRVPG FVDLTLHDQV HLLESAWLEI LMIGLVWRSM EHPGKLLFAP DATA SEQUENCE NLLLDRNQGK SVEGMVEIFD MLLATSSRFR MMNLQGEEFV CLKSIILLNS DATA SEQUENCE GVYTFXXSTL KSLEEKDHIH RVLDKITDTL IHLMAKAGLT LQQQHQRLAQ DATA SEQUENCE LLLILSHIRH MSNKGMEHLY SMXXXXXXPL YDLLLEMLDA HR 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 307 A HA 0.000 nan 4.320 nan 0.000 0.244 307 A C 0.000 177.612 177.584 0.046 0.000 1.274 307 A CA 0.000 52.061 52.037 0.040 0.000 0.836 307 A CB 0.000 19.044 19.000 0.073 0.000 0.831 308 L N 1.212 122.467 121.223 0.052 0.000 2.492 308 L HA 0.107 4.449 4.340 0.004 0.000 0.223 308 L C 1.926 178.812 176.870 0.028 0.000 1.132 308 L CA 1.179 56.045 54.840 0.045 0.000 0.850 308 L CB 0.058 42.145 42.059 0.046 0.000 0.966 308 L HN 0.361 nan 8.230 nan 0.000 0.454 309 S N -0.223 115.489 115.700 0.020 0.000 2.496 309 S HA 0.170 4.642 4.470 0.004 0.000 0.224 309 S C 0.959 175.567 174.600 0.014 0.000 0.996 309 S CA -0.008 58.201 58.200 0.015 0.000 0.927 309 S CB -0.045 63.160 63.200 0.010 0.000 0.774 309 S HN 0.186 nan 8.310 nan 0.000 0.524 310 L N 2.161 123.392 121.223 0.012 0.000 2.483 310 L HA 0.095 4.438 4.340 0.004 0.000 0.276 310 L C 0.768 177.641 176.870 0.004 0.000 1.213 310 L CA 0.041 54.883 54.840 0.005 0.000 0.843 310 L CB 0.004 42.061 42.059 -0.002 0.000 1.107 310 L HN 0.067 nan 8.230 nan 0.000 0.487 311 T N 1.221 115.774 114.554 -0.002 0.000 2.868 311 T HA 0.188 4.540 4.350 0.004 0.000 0.292 311 T C 1.189 175.859 174.700 -0.050 0.000 1.028 311 T CA 0.083 62.178 62.100 -0.007 0.000 1.059 311 T CB 1.663 70.531 68.868 -0.001 0.000 0.991 311 T HN 0.752 nan 8.240 nan 0.000 0.531 312 A N 1.760 124.523 122.820 -0.095 0.000 1.892 312 A HA -0.164 4.158 4.320 0.004 0.000 0.218 312 A C 2.019 179.456 177.584 -0.245 0.000 1.188 312 A CA 1.845 53.746 52.037 -0.226 0.000 0.631 312 A CB -0.648 18.040 19.000 -0.520 0.000 0.822 312 A HN 0.854 nan 8.150 nan 0.000 0.447 313 D N -0.775 119.478 120.400 -0.245 0.000 2.144 313 D HA -0.137 4.505 4.640 0.004 0.000 0.199 313 D C 2.156 178.409 176.300 -0.077 0.000 0.984 313 D CA 1.472 55.383 54.000 -0.149 0.000 0.834 313 D CB -0.295 40.455 40.800 -0.083 0.000 0.955 313 D HN 0.660 nan 8.370 nan 0.000 0.465 314 Q N -0.420 119.347 119.800 -0.056 0.000 2.187 314 Q HA -0.053 4.289 4.340 0.004 0.000 0.199 314 Q C 2.022 178.002 176.000 -0.032 0.000 0.957 314 Q CA 0.587 56.372 55.803 -0.031 0.000 0.857 314 Q CB 0.002 28.730 28.738 -0.017 0.000 0.929 314 Q HN 0.142 nan 8.270 nan 0.000 0.453 315 M N 0.061 119.634 119.600 -0.045 0.000 2.086 315 M HA -0.127 4.355 4.480 0.004 0.000 0.261 315 M C 1.851 178.124 176.300 -0.044 0.000 1.067 315 M CA 1.497 56.772 55.300 -0.041 0.000 1.116 315 M CB -0.286 32.285 32.600 -0.047 0.000 1.348 315 M HN -0.010 nan 8.290 nan 0.000 0.407 316 V N -0.268 119.609 119.914 -0.060 0.000 2.332 316 V HA -0.260 3.863 4.120 0.004 0.000 0.248 316 V C 2.367 178.446 176.094 -0.026 0.000 1.055 316 V CA 2.151 64.420 62.300 -0.051 0.000 1.038 316 V CB -0.967 30.814 31.823 -0.070 0.000 0.651 316 V HN 0.577 nan 8.190 nan 0.000 0.450 317 S N -0.260 115.426 115.700 -0.023 0.000 2.371 317 S HA -0.056 4.416 4.470 0.004 0.000 0.224 317 S C 2.230 176.832 174.600 0.004 0.000 1.029 317 S CA 1.129 59.326 58.200 -0.006 0.000 0.978 317 S CB -0.387 62.810 63.200 -0.005 0.000 0.833 317 S HN 0.638 nan 8.310 nan 0.000 0.466 318 A N 1.856 124.674 122.820 -0.003 0.000 1.892 318 A HA -0.100 4.223 4.320 0.004 0.000 0.218 318 A C 2.110 179.703 177.584 0.014 0.000 1.188 318 A CA 1.383 53.421 52.037 0.001 0.000 0.631 318 A CB -0.863 18.130 19.000 -0.013 0.000 0.822 318 A HN 0.451 nan 8.150 nan 0.000 0.447 319 L N -0.833 120.398 121.223 0.013 0.000 2.027 319 L HA -0.157 4.185 4.340 0.004 0.000 0.206 319 L C 2.641 179.557 176.870 0.077 0.000 1.074 319 L CA 1.051 55.922 54.840 0.050 0.000 0.745 319 L CB -0.630 41.443 42.059 0.023 0.000 0.898 319 L HN 0.378 nan 8.230 nan 0.000 0.433 320 L N -0.199 121.048 121.223 0.040 0.000 2.043 320 L HA -0.289 4.053 4.340 0.004 0.000 0.212 320 L C 2.239 179.145 176.870 0.061 0.000 1.075 320 L CA 1.505 56.371 54.840 0.043 0.000 0.752 320 L CB -0.561 41.513 42.059 0.026 0.000 0.891 320 L HN 0.320 nan 8.230 nan 0.000 0.432 321 D N -0.204 120.229 120.400 0.055 0.000 2.178 321 D HA -0.109 4.533 4.640 0.004 0.000 0.202 321 D C 1.925 178.279 176.300 0.091 0.000 0.974 321 D CA 1.086 55.122 54.000 0.061 0.000 0.841 321 D CB 0.173 40.999 40.800 0.044 0.000 0.953 321 D HN 0.257 nan 8.370 nan 0.000 0.478 322 A N 0.054 122.946 122.820 0.120 0.000 2.238 322 A HA 0.011 4.333 4.320 0.004 0.000 0.208 322 A C 0.767 178.532 177.584 0.301 0.000 1.177 322 A CA 0.102 52.253 52.037 0.189 0.000 0.804 322 A CB -0.118 18.975 19.000 0.155 0.000 0.823 322 A HN -0.022 nan 8.150 nan 0.000 0.482 323 E N 2.190 122.503 120.200 0.189 0.000 2.351 323 E HA 0.152 4.505 4.350 0.004 0.000 0.266 323 E C -2.110 174.538 176.600 0.080 0.000 1.031 323 E CA -1.742 54.723 56.400 0.109 0.000 0.911 323 E CB 0.507 30.245 29.700 0.064 0.000 0.986 323 E HN 0.388 nan 8.360 nan 0.000 0.446 324 P HA 0.128 nan 4.420 nan 0.000 0.269 324 P C -2.405 174.876 177.300 -0.033 0.000 1.215 324 P CA -0.917 62.200 63.100 0.028 0.000 0.780 324 P CB -0.194 31.493 31.700 -0.021 0.000 0.898 325 P HA 0.334 nan 4.420 nan 0.000 0.274 325 P C -0.158 177.073 177.300 -0.115 0.000 1.256 325 P CA -0.306 62.737 63.100 -0.094 0.000 0.795 325 P CB 0.571 32.197 31.700 -0.124 0.000 1.038 326 I N 0.720 121.259 120.570 -0.052 0.000 2.325 326 I HA 0.199 4.372 4.170 0.004 0.000 0.291 326 I C 0.405 176.513 176.117 -0.015 0.000 1.019 326 I CA -0.438 60.832 61.300 -0.049 0.000 1.302 326 I CB 0.296 38.268 38.000 -0.046 0.000 1.401 326 I HN 0.041 nan 8.210 nan 0.000 0.485 327 L N 6.282 127.487 121.223 -0.030 0.000 2.375 327 L HA 0.449 4.791 4.340 0.004 0.000 0.268 327 L C -0.897 176.005 176.870 0.053 0.000 1.058 327 L CA -0.862 54.012 54.840 0.057 0.000 0.803 327 L CB 1.031 43.104 42.059 0.023 0.000 1.212 327 L HN 0.370 nan 8.230 nan 0.000 0.451 328 Y N -0.139 120.165 120.300 0.006 0.000 2.420 328 Y HA 0.236 4.788 4.550 0.004 0.000 0.334 328 Y C 0.683 176.599 175.900 0.027 0.000 1.094 328 Y CA -0.200 57.910 58.100 0.017 0.000 1.126 328 Y CB 2.000 40.468 38.460 0.013 0.000 1.217 328 Y HN 0.479 nan 8.280 nan 0.000 0.462 329 S N 1.394 117.177 115.700 0.139 0.000 2.579 329 S HA 0.167 4.639 4.470 0.004 0.000 0.275 329 S C -0.137 174.535 174.600 0.120 0.000 1.345 329 S CA -0.483 57.778 58.200 0.102 0.000 1.031 329 S CB 0.283 63.522 63.200 0.066 0.000 0.892 329 S HN 0.701 nan 8.310 nan 0.000 0.529 342 M N 4.331 123.916 119.600 -0.025 0.000 2.099 342 M HA 0.138 4.620 4.480 0.004 0.000 0.262 342 M C 1.821 178.080 176.300 -0.068 0.000 1.067 342 M CA 2.273 57.543 55.300 -0.050 0.000 1.124 342 M CB -0.698 31.870 32.600 -0.053 0.000 1.353 342 M HN 0.855 nan 8.290 nan 0.000 0.410 343 M N 0.155 119.731 119.600 -0.042 0.000 2.106 343 M HA -0.033 4.449 4.480 0.004 0.000 0.259 343 M C 2.019 178.309 176.300 -0.017 0.000 1.068 343 M CA 2.178 57.463 55.300 -0.024 0.000 1.100 343 M CB -1.518 31.097 32.600 0.024 0.000 1.351 343 M HN 0.387 nan 8.290 nan 0.000 0.404 344 G N -0.063 108.731 108.800 -0.010 0.000 2.476 344 G HA2 -0.230 3.733 3.960 0.004 0.000 0.218 344 G HA3 -0.230 3.733 3.960 0.004 0.000 0.218 344 G C 1.540 176.434 174.900 -0.011 0.000 1.164 344 G CA 1.274 46.371 45.100 -0.005 0.000 0.768 344 G HN 0.515 nan 8.290 nan 0.000 0.560 345 L N -0.152 121.056 121.223 -0.025 0.000 2.131 345 L HA 0.021 4.363 4.340 0.004 0.000 0.210 345 L C 2.874 179.720 176.870 -0.040 0.000 1.092 345 L CA 0.414 55.239 54.840 -0.025 0.000 0.759 345 L CB -0.292 41.749 42.059 -0.030 0.000 0.903 345 L HN 0.214 nan 8.230 nan 0.000 0.435 346 L N -1.255 119.918 121.223 -0.084 0.000 2.095 346 L HA -0.121 4.221 4.340 0.004 0.000 0.204 346 L C 2.602 179.465 176.870 -0.012 0.000 1.080 346 L CA 1.083 55.853 54.840 -0.116 0.000 0.759 346 L CB -0.769 41.146 42.059 -0.240 0.000 0.914 346 L HN 0.188 nan 8.230 nan 0.000 0.439 347 T N -0.300 114.258 114.554 0.008 0.000 2.684 347 T HA -0.227 4.125 4.350 0.004 0.000 0.267 347 T C 1.794 176.516 174.700 0.037 0.000 1.036 347 T CA 1.775 63.898 62.100 0.039 0.000 1.148 347 T CB -0.351 68.535 68.868 0.031 0.000 0.863 347 T HN 0.344 nan 8.240 nan 0.000 0.436 348 N N 0.889 119.604 118.700 0.025 0.000 2.142 348 N HA -0.092 4.650 4.740 0.004 0.000 0.186 348 N C 2.060 177.597 175.510 0.045 0.000 1.023 348 N CA 1.059 54.126 53.050 0.029 0.000 0.852 348 N CB -0.231 38.271 38.487 0.025 0.000 0.998 348 N HN 0.275 nan 8.380 nan 0.000 0.424 349 L N 1.412 122.664 121.223 0.049 0.000 2.017 349 L HA 0.004 4.346 4.340 0.004 0.000 0.208 349 L C 2.390 179.315 176.870 0.091 0.000 1.073 349 L CA 2.087 56.969 54.840 0.071 0.000 0.745 349 L CB -0.990 41.112 42.059 0.071 0.000 0.894 349 L HN 0.168 nan 8.230 nan 0.000 0.432 350 A N -0.895 121.987 122.820 0.104 0.000 1.930 350 A HA -0.188 4.135 4.320 0.004 0.000 0.217 350 A C 1.969 179.613 177.584 0.101 0.000 1.175 350 A CA 1.692 53.814 52.037 0.141 0.000 0.627 350 A CB -0.843 18.278 19.000 0.202 0.000 0.815 350 A HN 0.547 nan 8.150 nan 0.000 0.443 351 D N -0.378 120.056 120.400 0.057 0.000 2.144 351 D HA -0.119 4.523 4.640 0.004 0.000 0.199 351 D C 2.174 178.492 176.300 0.030 0.000 0.984 351 D CA 1.127 55.133 54.000 0.010 0.000 0.834 351 D CB -0.262 40.537 40.800 -0.002 0.000 0.955 351 D HN 0.463 nan 8.370 nan 0.000 0.465 352 R N 0.395 120.935 120.500 0.066 0.000 2.119 352 R HA 0.026 4.368 4.340 0.004 0.000 0.222 352 R C 2.137 178.542 176.300 0.174 0.000 1.088 352 R CA 0.548 56.710 56.100 0.104 0.000 0.984 352 R CB -0.006 30.363 30.300 0.116 0.000 0.884 352 R HN 0.269 nan 8.270 nan 0.000 0.447 353 E N 0.718 121.006 120.200 0.146 0.000 2.160 353 E HA -0.217 4.135 4.350 0.004 0.000 0.195 353 E C 1.800 178.491 176.600 0.152 0.000 0.991 353 E CA 0.877 57.370 56.400 0.154 0.000 0.810 353 E CB -0.051 29.718 29.700 0.114 0.000 0.742 353 E HN 0.092 nan 8.360 nan 0.000 0.466 354 L N 0.482 121.762 121.223 0.095 0.000 2.083 354 L HA -0.161 4.181 4.340 0.004 0.000 0.209 354 L C 2.138 179.021 176.870 0.021 0.000 1.083 354 L CA 1.263 56.129 54.840 0.043 0.000 0.752 354 L CB -0.192 41.827 42.059 -0.068 0.000 0.899 354 L HN -0.049 nan 8.230 nan 0.000 0.433 355 V N -0.716 119.201 119.914 0.004 0.000 2.295 355 V HA -0.320 3.802 4.120 0.004 0.000 0.246 355 V C 2.530 178.566 176.094 -0.097 0.000 1.049 355 V CA 1.962 64.215 62.300 -0.079 0.000 1.024 355 V CB -1.043 30.703 31.823 -0.128 0.000 0.648 355 V HN 0.538 nan 8.190 nan 0.000 0.447 356 H N -0.854 118.224 119.070 0.014 0.000 2.421 356 H HA -0.113 4.445 4.556 0.004 0.000 0.298 356 H C 2.249 177.620 175.328 0.072 0.000 1.087 356 H CA 1.943 58.011 56.048 0.034 0.000 1.330 356 H CB -0.089 29.698 29.762 0.041 0.000 1.388 356 H HN 0.379 nan 8.280 nan 0.000 0.526 357 M N 0.501 120.214 119.600 0.188 0.000 2.296 357 M HA -0.132 4.350 4.480 0.004 0.000 0.265 357 M C 1.582 178.008 176.300 0.210 0.000 1.064 357 M CA 1.006 56.458 55.300 0.253 0.000 1.109 357 M CB 0.105 32.827 32.600 0.204 0.000 1.396 357 M HN 0.062 nan 8.290 nan 0.000 0.430 358 I N 0.876 121.465 120.570 0.031 0.000 2.202 358 I HA -0.270 3.902 4.170 0.004 0.000 0.242 358 I C 2.146 178.122 176.117 -0.234 0.000 1.091 358 I CA 1.393 62.630 61.300 -0.104 0.000 1.368 358 I CB -2.164 35.729 38.000 -0.177 0.000 1.058 358 I HN 0.409 nan 8.210 nan 0.000 0.410 359 N N 0.496 119.051 118.700 -0.242 0.000 2.043 359 N HA -0.282 4.460 4.740 0.004 0.000 0.193 359 N C 1.871 177.375 175.510 -0.011 0.000 1.037 359 N CA 1.880 54.803 53.050 -0.210 0.000 0.851 359 N CB -0.523 37.931 38.487 -0.054 0.000 1.027 359 N HN 0.435 nan 8.380 nan 0.000 0.422 360 W N 1.260 122.508 121.300 -0.087 0.000 2.335 360 W HA -0.048 4.614 4.660 0.003 0.000 0.311 360 W C 2.231 178.657 176.519 -0.155 0.000 1.213 360 W CA 2.475 59.770 57.345 -0.084 0.000 1.274 360 W CB -0.859 28.557 29.460 -0.073 0.000 1.148 360 W HN 0.148 nan 8.180 nan 0.000 0.498 361 A N 0.698 123.171 122.820 -0.579 0.000 1.978 361 A HA -0.195 4.127 4.320 0.004 0.000 0.220 361 A C 1.958 179.057 177.584 -0.808 0.000 1.170 361 A CA 1.830 53.170 52.037 -1.161 0.000 0.636 361 A CB -0.685 17.772 19.000 -0.905 0.000 0.810 361 A HN 0.192 nan 8.150 nan 0.000 0.448 362 K N -0.205 120.019 120.400 -0.293 0.000 2.283 362 K HA -0.007 4.315 4.320 0.004 0.000 0.202 362 K C 1.581 178.162 176.600 -0.031 0.000 1.048 362 K CA 0.973 57.283 56.287 0.038 0.000 0.948 362 K CB -0.206 32.441 32.500 0.245 0.000 0.742 362 K HN 0.549 nan 8.250 nan 0.000 0.458 363 R N 0.236 120.632 120.500 -0.175 0.000 2.334 363 R HA 0.142 4.484 4.340 0.004 0.000 0.216 363 R C -0.018 176.140 176.300 -0.236 0.000 0.905 363 R CA -0.163 55.852 56.100 -0.141 0.000 1.064 363 R CB 0.555 30.811 30.300 -0.073 0.000 1.046 363 R HN -0.180 nan 8.270 nan 0.000 0.508 364 V N 3.986 123.642 119.914 -0.430 0.000 2.479 364 V HA 0.078 4.200 4.120 0.004 0.000 0.281 364 V C -2.026 173.973 176.094 -0.158 0.000 1.031 364 V CA -1.512 60.552 62.300 -0.392 0.000 1.038 364 V CB 0.625 32.054 31.823 -0.657 0.000 0.981 364 V HN -0.004 nan 8.190 nan 0.000 0.478 365 P HA 0.214 nan 4.420 nan 0.000 0.264 365 P C 0.982 178.274 177.300 -0.014 0.000 1.193 365 P CA 1.302 64.383 63.100 -0.033 0.000 0.763 365 P CB 0.592 32.277 31.700 -0.026 0.000 0.810 366 G N 2.034 110.851 108.800 0.029 0.000 2.217 366 G HA2 -0.360 3.602 3.960 0.004 0.000 0.246 366 G HA3 -0.360 3.602 3.960 0.004 0.000 0.246 366 G C 0.730 175.620 174.900 -0.017 0.000 0.990 366 G CA 0.139 45.248 45.100 0.015 0.000 0.627 366 G HN 0.497 nan 8.290 nan 0.000 0.522 367 F N 1.896 121.765 119.950 -0.136 0.000 2.219 367 F HA 0.167 4.696 4.527 0.003 0.000 0.294 367 F C 2.625 178.379 175.800 -0.077 0.000 1.086 367 F CA 2.212 60.128 58.000 -0.141 0.000 1.330 367 F CB -0.096 38.785 39.000 -0.198 0.000 1.047 367 F HN 0.390 nan 8.300 nan 0.000 0.495 368 V N -2.627 117.301 119.914 0.024 0.000 3.141 368 V HA -0.123 3.999 4.120 0.004 0.000 0.265 368 V C 1.619 177.677 176.094 -0.061 0.000 1.126 368 V CA 1.788 64.063 62.300 -0.041 0.000 1.141 368 V CB -0.849 30.987 31.823 0.021 0.000 0.743 368 V HN 0.149 nan 8.190 nan 0.000 0.492 369 D N 0.826 121.221 120.400 -0.009 0.000 2.224 369 D HA 0.116 4.759 4.640 0.004 0.000 0.205 369 D C 1.011 177.315 176.300 0.007 0.000 0.965 369 D CA 0.634 54.664 54.000 0.050 0.000 0.852 369 D CB -0.069 40.891 40.800 0.266 0.000 0.947 369 D HN 0.451 nan 8.370 nan 0.000 0.494 370 L N 0.789 121.956 121.223 -0.093 0.000 2.464 370 L HA 0.110 4.453 4.340 0.004 0.000 0.264 370 L C 0.949 177.725 176.870 -0.157 0.000 1.199 370 L CA -0.234 54.525 54.840 -0.135 0.000 0.818 370 L CB 0.541 42.447 42.059 -0.255 0.000 1.102 370 L HN -0.180 nan 8.230 nan 0.000 0.473 371 T N 1.304 115.786 114.554 -0.120 0.000 2.856 371 T HA 0.001 4.353 4.350 0.004 0.000 0.306 371 T C 1.067 175.679 174.700 -0.146 0.000 1.062 371 T CA -0.525 61.508 62.100 -0.112 0.000 1.083 371 T CB 0.800 69.626 68.868 -0.069 0.000 0.984 371 T HN 0.454 nan 8.240 nan 0.000 0.542 372 L N 1.535 122.652 121.223 -0.177 0.000 2.081 372 L HA -0.182 4.160 4.340 0.004 0.000 0.212 372 L C 2.184 178.962 176.870 -0.154 0.000 1.080 372 L CA 1.995 56.709 54.840 -0.211 0.000 0.754 372 L CB -0.744 41.140 42.059 -0.290 0.000 0.893 372 L HN 0.665 nan 8.230 nan 0.000 0.433 373 H N -0.822 118.253 119.070 0.008 0.000 2.436 373 H HA -0.012 4.546 4.556 0.004 0.000 0.294 373 H C 1.827 177.238 175.328 0.140 0.000 1.048 373 H CA 1.248 57.353 56.048 0.094 0.000 1.353 373 H CB -0.108 29.753 29.762 0.164 0.000 1.414 373 H HN 0.404 nan 8.280 nan 0.000 0.536 374 D N 0.738 121.256 120.400 0.197 0.000 2.117 374 D HA -0.107 4.535 4.640 0.004 0.000 0.198 374 D C 2.193 178.591 176.300 0.163 0.000 0.982 374 D CA 0.748 54.909 54.000 0.267 0.000 0.828 374 D CB -0.130 40.715 40.800 0.074 0.000 0.967 374 D HN 0.421 nan 8.370 nan 0.000 0.464 375 Q N 0.131 119.871 119.800 -0.100 0.000 2.096 375 Q HA -0.110 4.232 4.340 0.004 0.000 0.204 375 Q C 2.337 178.367 176.000 0.050 0.000 0.982 375 Q CA 0.965 56.609 55.803 -0.266 0.000 0.850 375 Q CB -0.008 28.456 28.738 -0.456 0.000 0.901 375 Q HN 0.156 nan 8.270 nan 0.000 0.422 376 V N 0.141 120.059 119.914 0.007 0.000 2.343 376 V HA -0.279 3.843 4.120 0.004 0.000 0.247 376 V C 2.130 178.221 176.094 -0.004 0.000 1.051 376 V CA 2.224 64.468 62.300 -0.093 0.000 1.036 376 V CB -0.671 30.892 31.823 -0.434 0.000 0.654 376 V HN 0.438 nan 8.190 nan 0.000 0.451 377 H N 0.170 119.274 119.070 0.058 0.000 2.319 377 H HA -0.143 4.415 4.556 0.003 0.000 0.299 377 H C 2.031 177.405 175.328 0.077 0.000 1.092 377 H CA 2.046 58.182 56.048 0.148 0.000 1.302 377 H CB -0.287 29.638 29.762 0.273 0.000 1.373 377 H HN 0.317 nan 8.280 nan 0.000 0.497 378 L N -0.456 120.758 121.223 -0.016 0.000 2.056 378 L HA -0.154 4.188 4.340 0.004 0.000 0.207 378 L C 2.637 179.520 176.870 0.022 0.000 1.078 378 L CA 1.083 55.885 54.840 -0.064 0.000 0.749 378 L CB -0.435 41.718 42.059 0.157 0.000 0.901 378 L HN 0.313 nan 8.230 nan 0.000 0.433 379 L N -0.406 120.900 121.223 0.138 0.000 2.093 379 L HA -0.215 4.127 4.340 0.004 0.000 0.208 379 L C 2.616 179.626 176.870 0.233 0.000 1.085 379 L CA 1.071 56.014 54.840 0.172 0.000 0.755 379 L CB -0.331 41.829 42.059 0.168 0.000 0.904 379 L HN 0.336 nan 8.230 nan 0.000 0.435 380 E N -0.233 120.061 120.200 0.157 0.000 2.085 380 E HA -0.221 4.131 4.350 0.004 0.000 0.194 380 E C 2.117 178.839 176.600 0.203 0.000 0.994 380 E CA 1.748 58.293 56.400 0.242 0.000 0.801 380 E CB 0.155 29.968 29.700 0.189 0.000 0.743 380 E HN 0.472 nan 8.360 nan 0.000 0.453 381 S N 0.094 115.775 115.700 -0.031 0.000 2.395 381 S HA -0.004 4.468 4.470 0.004 0.000 0.225 381 S C 1.906 176.438 174.600 -0.113 0.000 1.027 381 S CA 0.797 58.928 58.200 -0.115 0.000 0.965 381 S CB 0.217 63.265 63.200 -0.254 0.000 0.812 381 S HN 0.390 nan 8.310 nan 0.000 0.482 382 A N 1.804 124.595 122.820 -0.048 0.000 2.044 382 A HA 0.110 4.432 4.320 0.004 0.000 0.213 382 A C 1.882 179.427 177.584 -0.065 0.000 1.169 382 A CA 0.332 52.333 52.037 -0.060 0.000 0.724 382 A CB -0.797 18.203 19.000 -0.000 0.000 0.840 382 A HN 0.795 nan 8.150 nan 0.000 0.463 383 W N -0.037 121.263 121.300 -0.001 0.000 2.325 383 W HA -0.197 4.466 4.660 0.004 0.000 0.299 383 W C 1.231 177.753 176.519 0.005 0.000 1.215 383 W CA 1.386 58.740 57.345 0.016 0.000 1.244 383 W CB -1.027 28.452 29.460 0.032 0.000 1.140 383 W HN 0.310 nan 8.180 nan 0.000 0.523 384 L N 1.710 122.282 121.223 -1.084 0.000 2.179 384 L HA 0.016 4.358 4.340 0.004 0.000 0.208 384 L C 2.432 179.053 176.870 -0.415 0.000 1.096 384 L CA 1.916 56.159 54.840 -0.995 0.000 0.779 384 L CB -0.738 40.505 42.059 -1.359 0.000 0.922 384 L HN -0.092 nan 8.230 nan 0.000 0.443 385 E N -0.272 119.733 120.200 -0.324 0.000 2.106 385 E HA -0.180 4.172 4.350 0.004 0.000 0.192 385 E C 2.231 178.761 176.600 -0.118 0.000 0.984 385 E CA 1.472 57.761 56.400 -0.184 0.000 0.806 385 E CB -0.149 29.462 29.700 -0.149 0.000 0.750 385 E HN 0.546 nan 8.360 nan 0.000 0.458 386 I N 0.878 121.385 120.570 -0.105 0.000 2.286 386 I HA -0.265 3.908 4.170 0.004 0.000 0.248 386 I C 2.168 178.238 176.117 -0.079 0.000 1.115 386 I CA 0.966 62.199 61.300 -0.112 0.000 1.392 386 I CB -0.142 37.805 38.000 -0.088 0.000 1.065 386 I HN 0.146 nan 8.210 nan 0.000 0.418 387 L N -0.436 120.773 121.223 -0.022 0.000 2.156 387 L HA -0.168 4.175 4.340 0.004 0.000 0.208 387 L C 2.546 179.421 176.870 0.008 0.000 1.095 387 L CA 1.174 56.031 54.840 0.029 0.000 0.770 387 L CB -0.287 41.840 42.059 0.114 0.000 0.914 387 L HN 0.274 nan 8.230 nan 0.000 0.439 388 M N -0.847 118.734 119.600 -0.032 0.000 2.193 388 M HA -0.181 4.301 4.480 0.004 0.000 0.265 388 M C 2.339 178.648 176.300 0.015 0.000 1.071 388 M CA 1.646 56.924 55.300 -0.037 0.000 1.140 388 M CB -0.115 32.436 32.600 -0.081 0.000 1.369 388 M HN 0.181 nan 8.290 nan 0.000 0.423 389 I N 0.192 120.793 120.570 0.051 0.000 2.315 389 I HA -0.178 3.994 4.170 0.004 0.000 0.248 389 I C 2.212 178.547 176.117 0.364 0.000 1.117 389 I CA 1.365 62.789 61.300 0.206 0.000 1.404 389 I CB -0.378 37.713 38.000 0.153 0.000 1.071 389 I HN 0.311 nan 8.210 nan 0.000 0.419 390 G N 1.151 110.101 108.800 0.251 0.000 2.440 390 G HA2 -0.322 3.640 3.960 0.004 0.000 0.218 390 G HA3 -0.322 3.640 3.960 0.004 0.000 0.218 390 G C 1.555 176.537 174.900 0.137 0.000 1.154 390 G CA 1.039 46.300 45.100 0.268 0.000 0.767 390 G HN 0.403 nan 8.290 nan 0.000 0.552 391 L N 0.776 122.019 121.223 0.033 0.000 2.017 391 L HA 0.030 4.372 4.340 0.004 0.000 0.208 391 L C 2.860 179.659 176.870 -0.117 0.000 1.073 391 L CA 1.547 56.318 54.840 -0.115 0.000 0.745 391 L CB -0.790 41.143 42.059 -0.211 0.000 0.894 391 L HN 0.072 nan 8.230 nan 0.000 0.432 392 V N -0.370 119.534 119.914 -0.016 0.000 2.407 392 V HA -0.297 3.826 4.120 0.004 0.000 0.248 392 V C 2.220 178.397 176.094 0.138 0.000 1.055 392 V CA 2.062 64.375 62.300 0.021 0.000 1.049 392 V CB -0.870 30.993 31.823 0.068 0.000 0.662 392 V HN 0.775 nan 8.190 nan 0.000 0.455 393 W N 2.562 123.868 121.300 0.010 0.000 2.354 393 W HA -0.228 4.434 4.660 0.003 0.000 0.315 393 W C 2.532 178.906 176.519 -0.243 0.000 1.206 393 W CA 2.089 59.325 57.345 -0.182 0.000 1.290 393 W CB -0.283 28.765 29.460 -0.687 0.000 1.152 393 W HN 0.297 nan 8.180 nan 0.000 0.489 394 R N 0.614 120.935 120.500 -0.299 0.000 2.339 394 R HA 0.012 4.354 4.340 0.004 0.000 0.199 394 R C 1.489 177.559 176.300 -0.384 0.000 1.018 394 R CA 1.437 57.285 56.100 -0.421 0.000 1.036 394 R CB -0.545 29.605 30.300 -0.250 0.000 0.899 394 R HN -0.073 nan 8.270 nan 0.000 0.473 395 S N 0.689 116.207 115.700 -0.303 0.000 2.517 395 S HA 0.161 4.633 4.470 0.004 0.000 0.214 395 S C 1.587 176.100 174.600 -0.145 0.000 0.991 395 S CA -0.071 57.969 58.200 -0.267 0.000 0.906 395 S CB 0.051 63.096 63.200 -0.260 0.000 0.789 395 S HN 0.257 nan 8.310 nan 0.000 0.513 396 M N 1.207 120.696 119.600 -0.185 0.000 2.146 396 M HA -0.168 4.314 4.480 0.004 0.000 0.256 396 M C 1.114 177.368 176.300 -0.077 0.000 1.075 396 M CA 1.368 56.586 55.300 -0.138 0.000 1.082 396 M CB -0.257 32.193 32.600 -0.250 0.000 1.355 396 M HN 0.121 nan 8.290 nan 0.000 0.402 397 E N -0.897 119.299 120.200 -0.007 0.000 2.437 397 E HA 0.052 4.404 4.350 0.004 0.000 0.189 397 E C -0.364 176.170 176.600 -0.110 0.000 1.054 397 E CA 0.400 56.774 56.400 -0.042 0.000 0.874 397 E CB -0.101 29.538 29.700 -0.102 0.000 1.011 397 E HN 0.537 nan 8.360 nan 0.000 0.474 398 H N 0.003 119.003 119.070 -0.117 0.000 2.336 398 H HA 0.284 4.842 4.556 0.004 0.000 0.230 398 H C -2.444 172.841 175.328 -0.072 0.000 1.426 398 H CA -2.458 53.537 56.048 -0.088 0.000 1.359 398 H CB 0.249 29.954 29.762 -0.095 0.000 1.555 398 H HN -0.047 nan 8.280 nan 0.000 0.512 399 P HA 0.053 nan 4.420 nan 0.000 0.265 399 P C 1.265 178.580 177.300 0.025 0.000 1.187 399 P CA 1.222 64.321 63.100 -0.002 0.000 0.766 399 P CB 0.819 32.507 31.700 -0.020 0.000 0.820 400 G N 1.272 110.093 108.800 0.036 0.000 2.212 400 G HA2 -0.279 3.683 3.960 0.004 0.000 0.266 400 G HA3 -0.279 3.683 3.960 0.004 0.000 0.266 400 G C -0.023 174.962 174.900 0.141 0.000 0.978 400 G CA 0.387 45.540 45.100 0.088 0.000 0.632 400 G HN 0.579 nan 8.290 nan 0.000 0.537 401 K N -0.697 119.750 120.400 0.078 0.000 2.435 401 K HA 0.760 5.082 4.320 0.004 0.000 0.251 401 K C -0.540 176.006 176.600 -0.091 0.000 0.954 401 K CA -0.910 55.426 56.287 0.083 0.000 0.820 401 K CB 2.093 34.664 32.500 0.119 0.000 1.292 401 K HN 0.074 nan 8.250 nan 0.000 0.436 402 L N 3.037 124.175 121.223 -0.141 0.000 2.294 402 L HA 0.371 4.713 4.340 0.004 0.000 0.283 402 L C -0.757 175.894 176.870 -0.365 0.000 1.015 402 L CA -0.896 53.711 54.840 -0.388 0.000 0.831 402 L CB 1.151 42.841 42.059 -0.615 0.000 1.217 402 L HN 0.385 nan 8.230 nan 0.000 0.420 403 L N 3.371 124.340 121.223 -0.422 0.000 2.395 403 L HA 0.208 4.551 4.340 0.004 0.000 0.268 403 L C 0.575 177.242 176.870 -0.340 0.000 1.223 403 L CA 0.456 55.073 54.840 -0.372 0.000 1.093 403 L CB -0.215 41.521 42.059 -0.539 0.000 1.349 403 L HN 0.392 nan 8.230 nan 0.000 0.427 404 F N 2.602 122.481 119.950 -0.119 0.000 2.102 404 F HA 0.076 4.605 4.527 0.003 0.000 0.298 404 F C 1.512 177.244 175.800 -0.113 0.000 1.105 404 F CA 1.197 59.147 58.000 -0.084 0.000 1.239 404 F CB -0.246 38.733 39.000 -0.036 0.000 0.991 404 F HN 0.540 nan 8.300 nan 0.000 0.474 405 A N -1.549 121.289 122.820 0.030 0.000 2.566 405 A HA 0.549 4.871 4.320 0.004 0.000 0.292 405 A C -2.057 175.380 177.584 -0.246 0.000 1.112 405 A CA -1.218 50.734 52.037 -0.143 0.000 0.707 405 A CB 0.552 19.488 19.000 -0.107 0.000 1.302 405 A HN -0.123 nan 8.150 nan 0.000 0.409 406 P HA -0.105 nan 4.420 nan 0.000 0.220 406 P C 0.607 177.786 177.300 -0.202 0.000 1.148 406 P CA 1.533 64.402 63.100 -0.386 0.000 0.803 406 P CB 0.072 31.411 31.700 -0.601 0.000 0.782 407 N N -0.724 117.873 118.700 -0.171 0.000 2.251 407 N HA 0.092 4.834 4.740 0.004 0.000 0.217 407 N C -0.279 175.246 175.510 0.026 0.000 1.124 407 N CA -0.062 53.002 53.050 0.023 0.000 0.843 407 N CB -0.213 38.371 38.487 0.162 0.000 1.024 407 N HN 0.076 nan 8.380 nan 0.000 0.501 408 L N 0.571 121.795 121.223 0.003 0.000 2.534 408 L HA 0.465 4.808 4.340 0.004 0.000 0.259 408 L C -1.869 175.063 176.870 0.103 0.000 1.108 408 L CA -0.639 54.238 54.840 0.061 0.000 0.905 408 L CB 1.173 43.278 42.059 0.076 0.000 1.138 408 L HN 0.039 nan 8.230 nan 0.000 0.475 409 L N 4.112 125.385 121.223 0.084 0.000 2.298 409 L HA 0.596 4.938 4.340 0.004 0.000 0.284 409 L C -1.314 175.644 176.870 0.147 0.000 1.013 409 L CA -0.141 54.747 54.840 0.081 0.000 0.824 409 L CB 1.315 43.403 42.059 0.048 0.000 1.221 409 L HN 0.376 nan 8.230 nan 0.000 0.418 410 L N 4.442 125.807 121.223 0.236 0.000 2.307 410 L HA 0.473 4.815 4.340 0.004 0.000 0.284 410 L C -0.474 176.599 176.870 0.337 0.000 1.023 410 L CA -0.764 54.252 54.840 0.294 0.000 0.810 410 L CB 1.703 44.047 42.059 0.475 0.000 1.231 410 L HN 0.652 nan 8.230 nan 0.000 0.423 411 D N 1.828 122.364 120.400 0.226 0.000 2.588 411 D HA 0.201 4.843 4.640 0.004 0.000 0.268 411 D C 0.814 177.104 176.300 -0.017 0.000 1.176 411 D CA -0.687 53.447 54.000 0.222 0.000 1.080 411 D CB 0.798 41.667 40.800 0.115 0.000 1.186 411 D HN 0.115 nan 8.370 nan 0.000 0.619 412 R N -0.511 119.920 120.500 -0.115 0.000 2.115 412 R HA 0.023 4.366 4.340 0.004 0.000 0.230 412 R C 1.488 177.590 176.300 -0.329 0.000 1.111 412 R CA 1.185 57.036 56.100 -0.415 0.000 0.976 412 R CB -0.708 29.493 30.300 -0.165 0.000 0.870 412 R HN 0.430 nan 8.270 nan 0.000 0.445 413 N N 0.340 118.943 118.700 -0.162 0.000 2.120 413 N HA -0.171 4.571 4.740 0.004 0.000 0.188 413 N C 1.603 177.041 175.510 -0.121 0.000 1.024 413 N CA 1.482 54.463 53.050 -0.115 0.000 0.852 413 N CB -0.143 38.309 38.487 -0.058 0.000 1.003 413 N HN 0.416 nan 8.380 nan 0.000 0.424 414 Q N 0.072 119.808 119.800 -0.106 0.000 2.083 414 Q HA 0.024 4.366 4.340 0.004 0.000 0.198 414 Q C 2.240 178.160 176.000 -0.134 0.000 0.969 414 Q CA 1.236 56.993 55.803 -0.077 0.000 0.838 414 Q CB -0.305 28.428 28.738 -0.008 0.000 0.900 414 Q HN 0.384 nan 8.270 nan 0.000 0.436 415 G N 2.176 110.795 108.800 -0.302 0.000 2.462 415 G HA2 -0.294 3.668 3.960 0.004 0.000 0.220 415 G HA3 -0.294 3.668 3.960 0.004 0.000 0.220 415 G C 1.333 176.046 174.900 -0.311 0.000 1.121 415 G CA 1.119 45.941 45.100 -0.464 0.000 0.758 415 G HN 0.385 nan 8.290 nan 0.000 0.559 416 K N 0.544 120.786 120.400 -0.264 0.000 2.365 416 K HA 0.077 4.399 4.320 0.004 0.000 0.197 416 K C 2.064 178.604 176.600 -0.099 0.000 1.042 416 K CA 1.298 57.491 56.287 -0.157 0.000 0.987 416 K CB -0.049 32.369 32.500 -0.137 0.000 0.779 416 K HN 0.297 nan 8.250 nan 0.000 0.484 417 S N 0.462 116.107 115.700 -0.092 0.000 2.558 417 S HA 0.093 4.566 4.470 0.004 0.000 0.217 417 S C 0.611 175.181 174.600 -0.052 0.000 0.975 417 S CA -0.416 57.748 58.200 -0.060 0.000 0.912 417 S CB 0.002 63.172 63.200 -0.050 0.000 0.776 417 S HN 0.057 nan 8.310 nan 0.000 0.526 418 V N 2.825 122.704 119.914 -0.059 0.000 2.364 418 V HA 0.290 4.412 4.120 0.004 0.000 0.272 418 V C 0.320 176.361 176.094 -0.088 0.000 1.036 418 V CA -0.780 61.487 62.300 -0.054 0.000 0.880 418 V CB 0.906 32.705 31.823 -0.041 0.000 0.991 418 V HN 0.364 nan 8.190 nan 0.000 0.460 419 E N 2.910 123.047 120.200 -0.105 0.000 2.414 419 E HA 0.312 4.664 4.350 0.004 0.000 0.263 419 E C 1.335 177.560 176.600 -0.625 0.000 1.000 419 E CA 1.031 57.288 56.400 -0.239 0.000 0.914 419 E CB 0.798 30.446 29.700 -0.088 0.000 0.948 419 E HN 1.008 nan 8.360 nan 0.000 0.444 420 G N 3.215 111.579 108.800 -0.727 0.000 2.363 420 G HA2 -0.385 3.577 3.960 0.004 0.000 0.238 420 G HA3 -0.385 3.577 3.960 0.004 0.000 0.238 420 G C 0.920 175.704 174.900 -0.193 0.000 1.062 420 G CA 0.642 45.340 45.100 -0.669 0.000 0.629 420 G HN 0.568 nan 8.290 nan 0.000 0.514 421 M N 0.905 120.437 119.600 -0.114 0.000 2.394 421 M HA 0.373 4.855 4.480 0.004 0.000 0.264 421 M C 2.327 178.678 176.300 0.084 0.000 1.073 421 M CA 1.998 57.330 55.300 0.054 0.000 1.111 421 M CB -0.141 32.526 32.600 0.112 0.000 1.401 421 M HN 0.511 nan 8.290 nan 0.000 0.448 422 V N -0.225 119.690 119.914 0.002 0.000 2.407 422 V HA -0.229 3.893 4.120 0.004 0.000 0.248 422 V C 2.138 178.261 176.094 0.049 0.000 1.055 422 V CA 2.287 64.594 62.300 0.012 0.000 1.049 422 V CB -0.260 31.546 31.823 -0.029 0.000 0.662 422 V HN 0.540 nan 8.190 nan 0.000 0.455 423 E N 0.516 120.740 120.200 0.039 0.000 2.072 423 E HA -0.108 4.244 4.350 0.004 0.000 0.190 423 E C 1.867 178.522 176.600 0.092 0.000 0.982 423 E CA 1.991 58.427 56.400 0.060 0.000 0.803 423 E CB -0.321 29.404 29.700 0.043 0.000 0.755 423 E HN 0.812 nan 8.360 nan 0.000 0.453 424 I N -2.415 118.210 120.570 0.091 0.000 3.603 424 I HA 0.098 4.271 4.170 0.004 0.000 0.297 424 I C 1.883 178.064 176.117 0.106 0.000 1.269 424 I CA 0.105 61.453 61.300 0.080 0.000 1.361 424 I CB -0.356 37.663 38.000 0.031 0.000 1.063 424 I HN -0.069 nan 8.210 nan 0.000 0.448 425 F N 3.334 123.302 119.950 0.029 0.000 2.065 425 F HA -0.277 4.252 4.527 0.003 0.000 0.298 425 F C 2.072 177.886 175.800 0.024 0.000 1.112 425 F CA 2.262 60.283 58.000 0.035 0.000 1.212 425 F CB -0.128 38.895 39.000 0.037 0.000 0.975 425 F HN 0.100 nan 8.300 nan 0.000 0.476 426 D N -0.281 120.264 120.400 0.242 0.000 2.149 426 D HA -0.154 4.488 4.640 0.004 0.000 0.201 426 D C 2.342 178.679 176.300 0.062 0.000 0.972 426 D CA 1.353 55.437 54.000 0.139 0.000 0.835 426 D CB -0.375 40.505 40.800 0.134 0.000 0.966 426 D HN 0.342 nan 8.370 nan 0.000 0.476 427 M N -0.019 119.639 119.600 0.097 0.000 2.108 427 M HA -0.142 4.340 4.480 0.004 0.000 0.261 427 M C 2.199 178.558 176.300 0.099 0.000 1.066 427 M CA 1.142 56.553 55.300 0.185 0.000 1.107 427 M CB -0.237 32.477 32.600 0.191 0.000 1.356 427 M HN -0.012 nan 8.290 nan 0.000 0.406 428 L N -0.181 121.006 121.223 -0.060 0.000 2.046 428 L HA -0.207 4.135 4.340 0.004 0.000 0.208 428 L C 2.355 179.114 176.870 -0.186 0.000 1.077 428 L CA 1.111 55.855 54.840 -0.160 0.000 0.747 428 L CB -0.625 41.280 42.059 -0.258 0.000 0.896 428 L HN 0.312 nan 8.230 nan 0.000 0.432 429 L N -0.472 120.624 121.223 -0.211 0.000 1.989 429 L HA -0.268 4.074 4.340 0.004 0.000 0.211 429 L C 2.905 179.711 176.870 -0.106 0.000 1.071 429 L CA 1.413 56.156 54.840 -0.163 0.000 0.749 429 L CB -0.907 41.092 42.059 -0.099 0.000 0.890 429 L HN 0.285 nan 8.230 nan 0.000 0.431 430 A N -0.387 122.388 122.820 -0.074 0.000 1.908 430 A HA -0.231 4.091 4.320 0.004 0.000 0.218 430 A C 2.349 179.849 177.584 -0.140 0.000 1.181 430 A CA 2.521 54.503 52.037 -0.092 0.000 0.627 430 A CB -0.993 17.946 19.000 -0.103 0.000 0.818 430 A HN 0.445 nan 8.150 nan 0.000 0.445 431 T N -0.815 113.659 114.554 -0.134 0.000 2.821 431 T HA -0.110 4.242 4.350 0.004 0.000 0.267 431 T C 2.250 176.702 174.700 -0.414 0.000 1.046 431 T CA 1.594 63.518 62.100 -0.294 0.000 1.139 431 T CB -0.292 68.432 68.868 -0.240 0.000 0.871 431 T HN 0.499 nan 8.240 nan 0.000 0.454 432 S N 1.182 116.751 115.700 -0.219 0.000 2.368 432 S HA -0.120 4.352 4.470 0.004 0.000 0.224 432 S C 2.381 176.954 174.600 -0.045 0.000 1.029 432 S CA 1.691 59.829 58.200 -0.103 0.000 0.988 432 S CB -0.391 62.746 63.200 -0.104 0.000 0.838 432 S HN 0.673 nan 8.310 nan 0.000 0.462 433 S N 0.788 116.444 115.700 -0.073 0.000 2.414 433 S HA 0.033 4.505 4.470 0.004 0.000 0.227 433 S C 1.879 176.466 174.600 -0.022 0.000 1.022 433 S CA 0.785 58.962 58.200 -0.039 0.000 0.958 433 S CB -0.465 62.707 63.200 -0.046 0.000 0.797 433 S HN 0.436 nan 8.310 nan 0.000 0.493 434 R N 1.048 121.507 120.500 -0.067 0.000 2.070 434 R HA 0.053 4.395 4.340 0.004 0.000 0.233 434 R C 1.724 178.091 176.300 0.111 0.000 1.137 434 R CA 1.722 57.800 56.100 -0.037 0.000 0.945 434 R CB -1.283 28.938 30.300 -0.131 0.000 0.845 434 R HN 0.428 nan 8.270 nan 0.000 0.430 435 F N 0.753 120.724 119.950 0.036 0.000 2.202 435 F HA -0.059 4.471 4.527 0.005 0.000 0.301 435 F C 2.390 178.208 175.800 0.030 0.000 1.082 435 F CA 1.264 59.303 58.000 0.065 0.000 1.313 435 F CB -0.716 38.352 39.000 0.113 0.000 1.024 435 F HN 0.145 nan 8.300 nan 0.000 0.495 436 R N 0.722 121.324 120.500 0.169 0.000 2.057 436 R HA -0.143 4.199 4.340 0.004 0.000 0.229 436 R C 2.354 178.685 176.300 0.051 0.000 1.136 436 R CA 1.648 57.786 56.100 0.064 0.000 0.952 436 R CB -0.238 30.070 30.300 0.012 0.000 0.848 436 R HN 0.297 nan 8.270 nan 0.000 0.430 437 M N -0.905 118.724 119.600 0.047 0.000 2.144 437 M HA -0.173 4.309 4.480 0.004 0.000 0.260 437 M C 1.776 178.109 176.300 0.054 0.000 1.067 437 M CA 1.875 57.197 55.300 0.037 0.000 1.095 437 M CB -0.485 32.128 32.600 0.023 0.000 1.365 437 M HN 0.113 nan 8.290 nan 0.000 0.406 438 M N 0.184 119.840 119.600 0.093 0.000 2.556 438 M HA 0.105 4.587 4.480 0.004 0.000 0.245 438 M C 0.082 176.432 176.300 0.085 0.000 1.128 438 M CA 0.023 55.382 55.300 0.097 0.000 1.069 438 M CB -0.222 32.468 32.600 0.150 0.000 1.469 438 M HN 0.419 nan 8.290 nan 0.000 0.494 439 N N 2.110 120.858 118.700 0.080 0.000 2.696 439 N HA -0.167 4.576 4.740 0.004 0.000 0.256 439 N C -0.862 174.698 175.510 0.084 0.000 1.031 439 N CA 0.138 53.225 53.050 0.063 0.000 0.730 439 N CB -1.074 37.437 38.487 0.039 0.000 0.894 439 N HN 0.255 nan 8.380 nan 0.000 0.544 440 L N 0.845 122.136 121.223 0.113 0.000 2.578 440 L HA 0.051 4.394 4.340 0.004 0.000 0.279 440 L C 0.530 177.521 176.870 0.202 0.000 1.227 440 L CA 0.848 55.750 54.840 0.102 0.000 0.900 440 L CB 0.491 42.540 42.059 -0.016 0.000 1.144 440 L HN 0.220 nan 8.230 nan 0.000 0.496 441 Q N 3.563 123.439 119.800 0.126 0.000 2.230 441 Q HA 0.266 4.608 4.340 0.004 0.000 0.248 441 Q C 1.110 177.149 176.000 0.065 0.000 0.915 441 Q CA 0.371 56.264 55.803 0.149 0.000 0.900 441 Q CB 1.311 30.094 28.738 0.075 0.000 1.229 441 Q HN 0.897 nan 8.270 nan 0.000 0.439 442 G N 1.866 110.738 108.800 0.120 0.000 2.475 442 G HA2 -0.298 3.665 3.960 0.004 0.000 0.220 442 G HA3 -0.298 3.665 3.960 0.004 0.000 0.220 442 G C 0.967 175.793 174.900 -0.124 0.000 1.125 442 G CA 0.917 45.919 45.100 -0.162 0.000 0.755 442 G HN 0.559 nan 8.290 nan 0.000 0.565 443 E N 0.368 120.541 120.200 -0.044 0.000 2.152 443 E HA 0.020 4.372 4.350 0.004 0.000 0.192 443 E C 2.431 178.986 176.600 -0.074 0.000 0.983 443 E CA 0.937 57.309 56.400 -0.046 0.000 0.818 443 E CB -0.068 29.622 29.700 -0.017 0.000 0.758 443 E HN 0.587 nan 8.360 nan 0.000 0.467 444 E N -0.106 120.051 120.200 -0.073 0.000 2.106 444 E HA -0.154 4.198 4.350 0.004 0.000 0.192 444 E C 1.775 178.275 176.600 -0.165 0.000 0.984 444 E CA 0.795 57.141 56.400 -0.091 0.000 0.806 444 E CB -0.173 29.490 29.700 -0.062 0.000 0.750 444 E HN 0.262 nan 8.360 nan 0.000 0.458 445 F N 1.927 121.612 119.950 -0.443 0.000 2.102 445 F HA -0.216 4.313 4.527 0.003 0.000 0.298 445 F C 2.261 177.794 175.800 -0.445 0.000 1.105 445 F CA 1.474 59.105 58.000 -0.614 0.000 1.239 445 F CB -0.419 37.837 39.000 -1.240 0.000 0.991 445 F HN -0.090 nan 8.300 nan 0.000 0.474 446 V N -0.907 118.731 119.914 -0.461 0.000 2.392 446 V HA -0.289 3.834 4.120 0.004 0.000 0.249 446 V C 2.322 178.249 176.094 -0.280 0.000 1.059 446 V CA 1.830 63.876 62.300 -0.424 0.000 1.051 446 V CB -1.984 29.751 31.823 -0.148 0.000 0.658 446 V HN 0.575 nan 8.190 nan 0.000 0.455 447 C N 0.341 119.521 119.300 -0.200 0.000 2.432 447 C HA -0.021 4.441 4.460 0.004 0.000 0.277 447 C C 2.772 177.672 174.990 -0.151 0.000 1.249 447 C CA 1.301 60.239 59.018 -0.132 0.000 1.725 447 C CB -1.325 26.361 27.740 -0.089 0.000 2.028 447 C HN 0.617 nan 8.230 nan 0.000 0.477 448 L N 0.604 121.701 121.223 -0.211 0.000 2.042 448 L HA -0.199 4.143 4.340 0.004 0.000 0.210 448 L C 2.637 179.392 176.870 -0.192 0.000 1.076 448 L CA 1.611 56.351 54.840 -0.166 0.000 0.749 448 L CB -0.693 41.271 42.059 -0.157 0.000 0.893 448 L HN 0.383 nan 8.230 nan 0.000 0.432 449 K N -0.259 119.926 120.400 -0.357 0.000 2.063 449 K HA -0.159 4.163 4.320 0.004 0.000 0.208 449 K C 2.247 178.858 176.600 0.018 0.000 1.048 449 K CA 1.680 57.787 56.287 -0.301 0.000 0.928 449 K CB 0.041 32.167 32.500 -0.622 0.000 0.713 449 K HN 0.129 nan 8.250 nan 0.000 0.442 450 S N 0.516 116.248 115.700 0.055 0.000 2.387 450 S HA -0.032 4.440 4.470 0.004 0.000 0.226 450 S C 1.813 176.407 174.600 -0.010 0.000 1.026 450 S CA 0.874 59.114 58.200 0.066 0.000 0.972 450 S CB -0.144 63.050 63.200 -0.009 0.000 0.814 450 S HN 0.221 nan 8.310 nan 0.000 0.477 451 I N 1.498 122.052 120.570 -0.028 0.000 2.163 451 I HA -0.232 3.940 4.170 0.004 0.000 0.243 451 I C 1.994 178.097 176.117 -0.024 0.000 1.085 451 I CA 1.314 62.598 61.300 -0.027 0.000 1.347 451 I CB -0.369 37.619 38.000 -0.020 0.000 1.044 451 I HN 0.242 nan 8.210 nan 0.000 0.408 452 I N -0.058 120.500 120.570 -0.020 0.000 2.194 452 I HA -0.324 3.848 4.170 0.004 0.000 0.246 452 I C 2.452 178.560 176.117 -0.014 0.000 1.093 452 I CA 1.297 62.584 61.300 -0.021 0.000 1.355 452 I CB -0.324 37.656 38.000 -0.032 0.000 1.046 452 I HN 0.269 nan 8.210 nan 0.000 0.413 453 L N 0.445 121.681 121.223 0.021 0.000 2.017 453 L HA -0.164 4.178 4.340 0.004 0.000 0.208 453 L C 2.172 179.029 176.870 -0.022 0.000 1.073 453 L CA 1.920 56.763 54.840 0.006 0.000 0.745 453 L CB -0.322 41.705 42.059 -0.053 0.000 0.894 453 L HN 0.131 nan 8.230 nan 0.000 0.432 454 L N -0.695 120.504 121.223 -0.041 0.000 2.341 454 L HA -0.011 4.331 4.340 0.004 0.000 0.214 454 L C 2.053 178.846 176.870 -0.128 0.000 1.115 454 L CA 0.981 55.786 54.840 -0.058 0.000 0.820 454 L CB -0.465 41.549 42.059 -0.075 0.000 0.944 454 L HN 0.399 nan 8.230 nan 0.000 0.452 455 N N -0.820 117.812 118.700 -0.113 0.000 2.387 455 N HA -0.083 4.659 4.740 0.004 0.000 0.176 455 N C 1.855 177.272 175.510 -0.156 0.000 1.022 455 N CA 0.761 53.726 53.050 -0.142 0.000 0.883 455 N CB 0.253 38.707 38.487 -0.054 0.000 1.019 455 N HN -0.062 nan 8.380 nan 0.000 0.435 456 S N -1.181 114.446 115.700 -0.121 0.000 2.399 456 S HA -0.003 4.469 4.470 0.004 0.000 0.231 456 S C 1.578 176.074 174.600 -0.173 0.000 1.022 456 S CA 1.255 59.387 58.200 -0.113 0.000 0.983 456 S CB -0.413 62.722 63.200 -0.107 0.000 0.803 456 S HN 0.599 nan 8.310 nan 0.000 0.480 457 G N -0.278 108.354 108.800 -0.280 0.000 3.126 457 G HA2 0.117 4.080 3.960 0.004 0.000 0.224 457 G HA3 0.117 4.080 3.960 0.004 0.000 0.224 457 G C 1.084 175.683 174.900 -0.502 0.000 1.142 457 G CA -0.072 44.755 45.100 -0.455 0.000 0.759 457 G HN 0.364 nan 8.290 nan 0.000 0.550 458 V N 0.003 119.640 119.914 -0.461 0.000 2.809 458 V HA 0.026 4.148 4.120 0.004 0.000 0.256 458 V C 1.262 177.097 176.094 -0.432 0.000 1.080 458 V CA 1.047 63.026 62.300 -0.534 0.000 1.102 458 V CB -0.353 31.102 31.823 -0.614 0.000 0.705 458 V HN 0.468 nan 8.190 nan 0.000 0.475 459 Y N -0.007 120.284 120.300 -0.014 0.000 2.658 459 Y HA 0.289 4.842 4.550 0.004 0.000 0.276 459 Y C 1.413 177.344 175.900 0.050 0.000 1.167 459 Y CA 0.229 58.365 58.100 0.060 0.000 1.230 459 Y CB -0.087 38.413 38.460 0.067 0.000 1.144 459 Y HN 0.367 nan 8.280 nan 0.000 0.529 460 T N -3.907 110.720 114.554 0.122 0.000 3.393 460 T HA 0.299 4.651 4.350 0.004 0.000 0.298 460 T C -0.020 174.737 174.700 0.095 0.000 1.004 460 T CA -0.245 61.943 62.100 0.146 0.000 0.956 460 T CB -0.745 68.218 68.868 0.158 0.000 1.182 460 T HN -0.164 nan 8.240 nan 0.000 0.497 465 T N 1.132 115.679 114.554 -0.012 0.000 2.938 465 T HA 0.650 5.002 4.350 0.004 0.000 0.285 465 T C 1.499 176.189 174.700 -0.017 0.000 1.028 465 T CA -0.978 61.112 62.100 -0.017 0.000 1.005 465 T CB 0.894 69.744 68.868 -0.029 0.000 1.157 465 T HN 0.306 nan 8.240 nan 0.000 0.550 466 L N 0.336 121.549 121.223 -0.015 0.000 2.046 466 L HA -0.026 4.317 4.340 0.004 0.000 0.208 466 L C 2.992 179.847 176.870 -0.026 0.000 1.077 466 L CA 1.522 56.354 54.840 -0.014 0.000 0.747 466 L CB -0.439 41.613 42.059 -0.011 0.000 0.896 466 L HN 0.810 nan 8.230 nan 0.000 0.432 467 K N -0.585 119.792 120.400 -0.038 0.000 2.097 467 K HA -0.213 4.109 4.320 0.004 0.000 0.206 467 K C 2.376 178.922 176.600 -0.089 0.000 1.049 467 K CA 1.630 57.884 56.287 -0.055 0.000 0.933 467 K CB -0.075 32.391 32.500 -0.056 0.000 0.717 467 K HN 0.127 nan 8.250 nan 0.000 0.442 468 S N 0.599 116.233 115.700 -0.109 0.000 2.399 468 S HA -0.070 4.402 4.470 0.004 0.000 0.231 468 S C 1.887 176.419 174.600 -0.113 0.000 1.022 468 S CA 0.847 58.936 58.200 -0.185 0.000 0.983 468 S CB -0.176 62.923 63.200 -0.169 0.000 0.803 468 S HN 0.334 nan 8.310 nan 0.000 0.480 469 L N 0.825 122.026 121.223 -0.037 0.000 2.093 469 L HA -0.042 4.300 4.340 0.004 0.000 0.208 469 L C 2.679 179.562 176.870 0.020 0.000 1.085 469 L CA 1.399 56.249 54.840 0.016 0.000 0.755 469 L CB -0.422 41.653 42.059 0.025 0.000 0.904 469 L HN 0.375 nan 8.230 nan 0.000 0.435 470 E N -0.474 119.721 120.200 -0.008 0.000 2.107 470 E HA -0.161 4.192 4.350 0.004 0.000 0.191 470 E C 2.095 178.702 176.600 0.012 0.000 0.982 470 E CA 0.609 57.011 56.400 0.002 0.000 0.809 470 E CB 0.146 29.835 29.700 -0.017 0.000 0.756 470 E HN 0.420 nan 8.360 nan 0.000 0.459 471 E N 1.078 121.254 120.200 -0.040 0.000 2.072 471 E HA -0.160 4.193 4.350 0.004 0.000 0.191 471 E C 1.884 178.489 176.600 0.007 0.000 0.985 471 E CA 0.947 57.319 56.400 -0.046 0.000 0.801 471 E CB -0.090 29.487 29.700 -0.205 0.000 0.750 471 E HN 0.202 nan 8.360 nan 0.000 0.452 472 K N 0.818 121.226 120.400 0.012 0.000 2.097 472 K HA -0.164 4.159 4.320 0.004 0.000 0.206 472 K C 1.936 178.646 176.600 0.182 0.000 1.049 472 K CA 1.409 57.767 56.287 0.118 0.000 0.933 472 K CB -0.139 32.491 32.500 0.217 0.000 0.717 472 K HN 0.037 nan 8.250 nan 0.000 0.442 473 D N 0.246 120.752 120.400 0.176 0.000 2.123 473 D HA -0.208 4.434 4.640 0.004 0.000 0.196 473 D C 1.846 178.271 176.300 0.208 0.000 0.992 473 D CA 1.270 55.385 54.000 0.192 0.000 0.833 473 D CB 0.074 40.944 40.800 0.118 0.000 0.954 473 D HN 0.334 nan 8.370 nan 0.000 0.455 474 H N -0.517 118.578 119.070 0.041 0.000 2.293 474 H HA -0.102 4.457 4.556 0.004 0.000 0.300 474 H C 2.291 177.628 175.328 0.015 0.000 1.082 474 H CA 1.279 57.339 56.048 0.019 0.000 1.308 474 H CB -0.047 29.709 29.762 -0.010 0.000 1.375 474 H HN 0.174 nan 8.280 nan 0.000 0.495 475 I N 0.532 121.063 120.570 -0.064 0.000 2.194 475 I HA -0.342 3.830 4.170 0.004 0.000 0.246 475 I C 2.427 178.452 176.117 -0.153 0.000 1.093 475 I CA 1.306 62.481 61.300 -0.207 0.000 1.355 475 I CB -0.339 37.538 38.000 -0.204 0.000 1.046 475 I HN 0.450 nan 8.210 nan 0.000 0.413 476 H N 0.477 119.565 119.070 0.029 0.000 2.423 476 H HA -0.008 4.550 4.556 0.003 0.000 0.297 476 H C 2.285 177.644 175.328 0.051 0.000 1.075 476 H CA 0.942 57.013 56.048 0.039 0.000 1.342 476 H CB -0.016 29.783 29.762 0.062 0.000 1.395 476 H HN 0.207 nan 8.280 nan 0.000 0.530 477 R N 0.337 120.947 120.500 0.184 0.000 2.090 477 R HA -0.028 4.314 4.340 0.004 0.000 0.228 477 R C 2.434 178.800 176.300 0.109 0.000 1.110 477 R CA 0.359 56.547 56.100 0.147 0.000 0.973 477 R CB -0.948 29.451 30.300 0.164 0.000 0.869 477 R HN 0.177 nan 8.270 nan 0.000 0.440 478 V N 1.313 121.270 119.914 0.072 0.000 2.548 478 V HA -0.131 3.991 4.120 0.004 0.000 0.249 478 V C 2.371 178.471 176.094 0.010 0.000 1.055 478 V CA 1.149 63.459 62.300 0.018 0.000 1.065 478 V CB -0.431 31.338 31.823 -0.090 0.000 0.681 478 V HN 0.138 nan 8.190 nan 0.000 0.462 479 L N -0.303 120.931 121.223 0.017 0.000 2.093 479 L HA -0.138 4.204 4.340 0.004 0.000 0.208 479 L C 2.365 179.266 176.870 0.053 0.000 1.085 479 L CA 1.413 56.271 54.840 0.030 0.000 0.755 479 L CB -0.638 41.453 42.059 0.053 0.000 0.904 479 L HN 0.329 nan 8.230 nan 0.000 0.435 480 D N 0.031 120.474 120.400 0.073 0.000 2.144 480 D HA -0.159 4.484 4.640 0.004 0.000 0.199 480 D C 2.052 178.383 176.300 0.051 0.000 0.984 480 D CA 1.000 55.040 54.000 0.066 0.000 0.834 480 D CB -0.066 40.778 40.800 0.073 0.000 0.955 480 D HN 0.161 nan 8.370 nan 0.000 0.465 481 K N 0.535 120.962 120.400 0.045 0.000 2.288 481 K HA 0.051 4.373 4.320 0.004 0.000 0.201 481 K C 2.201 178.813 176.600 0.020 0.000 1.048 481 K CA 0.154 56.461 56.287 0.034 0.000 0.956 481 K CB -0.106 32.413 32.500 0.032 0.000 0.746 481 K HN 0.318 nan 8.250 nan 0.000 0.461 482 I N 0.433 121.011 120.570 0.014 0.000 2.584 482 I HA -0.156 4.017 4.170 0.004 0.000 0.255 482 I C 1.867 177.992 176.117 0.013 0.000 1.145 482 I CA 0.817 62.117 61.300 0.001 0.000 1.462 482 I CB -0.394 37.599 38.000 -0.011 0.000 1.102 482 I HN 0.023 nan 8.210 nan 0.000 0.433 483 T N 0.421 114.992 114.554 0.029 0.000 2.708 483 T HA -0.180 4.173 4.350 0.004 0.000 0.266 483 T C 1.517 176.246 174.700 0.049 0.000 1.037 483 T CA 1.631 63.755 62.100 0.041 0.000 1.146 483 T CB -0.309 68.589 68.868 0.050 0.000 0.865 483 T HN 0.301 nan 8.240 nan 0.000 0.435 484 D N 1.009 121.439 120.400 0.050 0.000 2.123 484 D HA -0.084 4.558 4.640 0.004 0.000 0.196 484 D C 2.279 178.623 176.300 0.075 0.000 0.992 484 D CA 1.348 55.387 54.000 0.066 0.000 0.833 484 D CB -0.585 40.252 40.800 0.063 0.000 0.954 484 D HN 0.359 nan 8.370 nan 0.000 0.455 485 T N 1.134 115.709 114.554 0.035 0.000 2.821 485 T HA -0.042 4.311 4.350 0.004 0.000 0.267 485 T C 2.229 176.941 174.700 0.018 0.000 1.046 485 T CA 0.298 62.396 62.100 -0.003 0.000 1.139 485 T CB -0.167 68.676 68.868 -0.043 0.000 0.871 485 T HN 0.120 nan 8.240 nan 0.000 0.454 486 L N 0.360 121.598 121.223 0.026 0.000 2.046 486 L HA -0.072 4.270 4.340 0.004 0.000 0.208 486 L C 2.381 179.288 176.870 0.061 0.000 1.077 486 L CA 0.899 55.757 54.840 0.030 0.000 0.747 486 L CB -0.364 41.709 42.059 0.024 0.000 0.896 486 L HN 0.247 nan 8.230 nan 0.000 0.432 487 I N -0.742 119.877 120.570 0.081 0.000 2.163 487 I HA -0.329 3.844 4.170 0.004 0.000 0.240 487 I C 2.419 178.609 176.117 0.122 0.000 1.081 487 I CA 1.653 63.008 61.300 0.091 0.000 1.353 487 I CB -1.404 36.653 38.000 0.095 0.000 1.054 487 I HN 0.409 nan 8.210 nan 0.000 0.407 488 H N 1.101 120.182 119.070 0.020 0.000 2.362 488 H HA -0.219 4.339 4.556 0.004 0.000 0.294 488 H C 2.385 177.719 175.328 0.010 0.000 1.113 488 H CA 1.857 57.914 56.048 0.015 0.000 1.253 488 H CB 0.026 29.796 29.762 0.014 0.000 1.363 488 H HN 0.210 nan 8.280 nan 0.000 0.494 489 L N -0.295 121.070 121.223 0.236 0.000 2.083 489 L HA -0.205 4.137 4.340 0.004 0.000 0.209 489 L C 2.755 179.682 176.870 0.094 0.000 1.083 489 L CA 1.359 56.288 54.840 0.147 0.000 0.752 489 L CB -0.261 41.834 42.059 0.059 0.000 0.899 489 L HN 0.451 nan 8.230 nan 0.000 0.433 490 M N -0.979 118.663 119.600 0.069 0.000 2.132 490 M HA -0.154 4.328 4.480 0.004 0.000 0.263 490 M C 2.515 178.827 176.300 0.020 0.000 1.065 490 M CA 1.646 56.968 55.300 0.037 0.000 1.122 490 M CB -0.463 32.153 32.600 0.026 0.000 1.365 490 M HN 0.315 nan 8.290 nan 0.000 0.411 491 A N 0.726 123.554 122.820 0.014 0.000 1.841 491 A HA -0.254 4.068 4.320 0.004 0.000 0.216 491 A C 2.087 179.663 177.584 -0.015 0.000 1.199 491 A CA 2.254 54.279 52.037 -0.020 0.000 0.621 491 A CB -0.868 18.098 19.000 -0.058 0.000 0.835 491 A HN 0.407 nan 8.150 nan 0.000 0.445 492 K N -0.708 119.692 120.400 0.000 0.000 2.097 492 K HA -0.249 4.073 4.320 0.004 0.000 0.214 492 K C 1.802 178.417 176.600 0.025 0.000 1.052 492 K CA 1.716 58.018 56.287 0.025 0.000 0.932 492 K CB -0.344 32.217 32.500 0.101 0.000 0.716 492 K HN 0.472 nan 8.250 nan 0.000 0.455 493 A N -0.642 122.196 122.820 0.029 0.000 2.235 493 A HA 0.171 4.494 4.320 0.004 0.000 0.208 493 A C 1.268 178.858 177.584 0.010 0.000 1.172 493 A CA 1.013 53.064 52.037 0.022 0.000 0.786 493 A CB -0.323 18.693 19.000 0.027 0.000 0.804 493 A HN 0.589 nan 8.150 nan 0.000 0.479 494 G N -1.907 106.894 108.800 0.002 0.000 2.157 494 G HA2 -0.174 3.788 3.960 0.004 0.000 0.248 494 G HA3 -0.174 3.788 3.960 0.004 0.000 0.248 494 G C -0.078 174.814 174.900 -0.013 0.000 0.979 494 G CA 0.124 45.220 45.100 -0.007 0.000 0.650 494 G HN 0.340 nan 8.290 nan 0.000 0.529 495 L N 2.336 123.550 121.223 -0.014 0.000 2.456 495 L HA 0.463 4.805 4.340 0.004 0.000 0.272 495 L C 1.772 178.616 176.870 -0.043 0.000 1.189 495 L CA 0.795 55.620 54.840 -0.025 0.000 0.846 495 L CB 0.490 42.535 42.059 -0.024 0.000 1.111 495 L HN 0.440 nan 8.230 nan 0.000 0.475 496 T N -0.004 114.519 114.554 -0.052 0.000 2.795 496 T HA 0.124 4.477 4.350 0.004 0.000 0.314 496 T C 1.538 176.162 174.700 -0.127 0.000 1.069 496 T CA -0.508 61.550 62.100 -0.070 0.000 1.071 496 T CB 0.350 69.183 68.868 -0.060 0.000 0.988 496 T HN 0.461 nan 8.240 nan 0.000 0.543 497 L N 0.417 121.553 121.223 -0.146 0.000 2.043 497 L HA -0.181 4.161 4.340 0.004 0.000 0.212 497 L C 3.297 179.796 176.870 -0.617 0.000 1.075 497 L CA 1.804 56.477 54.840 -0.279 0.000 0.752 497 L CB -0.535 41.444 42.059 -0.134 0.000 0.891 497 L HN 0.849 nan 8.230 nan 0.000 0.432 498 Q N -0.405 119.187 119.800 -0.346 0.000 2.020 498 Q HA -0.290 4.053 4.340 0.004 0.000 0.202 498 Q C 2.226 178.094 176.000 -0.219 0.000 0.982 498 Q CA 1.909 57.557 55.803 -0.257 0.000 0.838 498 Q CB -0.060 28.638 28.738 -0.067 0.000 0.899 498 Q HN 0.543 nan 8.270 nan 0.000 0.423 499 Q N -0.209 119.503 119.800 -0.146 0.000 2.181 499 Q HA -0.228 4.115 4.340 0.004 0.000 0.205 499 Q C 2.122 178.070 176.000 -0.086 0.000 0.980 499 Q CA 1.635 57.389 55.803 -0.081 0.000 0.862 499 Q CB 0.024 28.731 28.738 -0.051 0.000 0.905 499 Q HN 0.475 nan 8.270 nan 0.000 0.429 500 Q N -0.622 119.081 119.800 -0.161 0.000 2.016 500 Q HA -0.187 4.156 4.340 0.004 0.000 0.200 500 Q C 1.772 177.760 176.000 -0.019 0.000 0.978 500 Q CA 1.622 57.364 55.803 -0.103 0.000 0.833 500 Q CB -0.127 28.535 28.738 -0.128 0.000 0.895 500 Q HN 0.655 nan 8.270 nan 0.000 0.427 501 H N -0.057 119.027 119.070 0.023 0.000 2.387 501 H HA -0.094 4.464 4.556 0.004 0.000 0.299 501 H C 2.102 177.446 175.328 0.026 0.000 1.090 501 H CA 0.917 56.980 56.048 0.024 0.000 1.332 501 H CB 0.094 29.868 29.762 0.020 0.000 1.386 501 H HN 0.261 nan 8.280 nan 0.000 0.516 502 Q N 0.402 120.269 119.800 0.112 0.000 2.119 502 Q HA -0.111 4.231 4.340 0.004 0.000 0.201 502 Q C 2.330 178.369 176.000 0.065 0.000 0.972 502 Q CA 0.839 56.689 55.803 0.078 0.000 0.847 502 Q CB 0.083 28.847 28.738 0.043 0.000 0.903 502 Q HN 0.384 nan 8.270 nan 0.000 0.433 503 R N 0.260 120.793 120.500 0.055 0.000 2.127 503 R HA -0.074 4.268 4.340 0.004 0.000 0.217 503 R C 2.211 178.551 176.300 0.068 0.000 1.074 503 R CA 0.311 56.445 56.100 0.056 0.000 0.991 503 R CB -0.045 30.279 30.300 0.041 0.000 0.895 503 R HN 0.167 nan 8.270 nan 0.000 0.450 504 L N 0.823 122.091 121.223 0.075 0.000 2.042 504 L HA -0.117 4.225 4.340 0.004 0.000 0.210 504 L C 2.127 179.043 176.870 0.077 0.000 1.076 504 L CA 2.306 57.193 54.840 0.078 0.000 0.749 504 L CB -0.588 41.528 42.059 0.095 0.000 0.893 504 L HN 0.211 nan 8.230 nan 0.000 0.432 505 A N -1.474 121.393 122.820 0.079 0.000 1.898 505 A HA -0.176 4.146 4.320 0.004 0.000 0.214 505 A C 2.180 179.804 177.584 0.068 0.000 1.183 505 A CA 1.343 53.421 52.037 0.069 0.000 0.622 505 A CB -0.490 18.549 19.000 0.065 0.000 0.824 505 A HN 0.618 nan 8.150 nan 0.000 0.444 506 Q N -0.275 119.567 119.800 0.070 0.000 2.084 506 Q HA -0.096 4.246 4.340 0.004 0.000 0.202 506 Q C 2.020 178.081 176.000 0.103 0.000 0.978 506 Q CA 1.525 57.373 55.803 0.074 0.000 0.844 506 Q CB -0.318 28.464 28.738 0.074 0.000 0.898 506 Q HN 0.672 nan 8.270 nan 0.000 0.426 507 L N -0.060 121.232 121.223 0.115 0.000 2.072 507 L HA -0.160 4.183 4.340 0.004 0.000 0.205 507 L C 2.193 179.142 176.870 0.132 0.000 1.079 507 L CA 0.868 55.799 54.840 0.152 0.000 0.752 507 L CB -0.330 41.795 42.059 0.110 0.000 0.906 507 L HN 0.266 nan 8.230 nan 0.000 0.436 508 L N -0.567 120.713 121.223 0.094 0.000 2.217 508 L HA -0.167 4.175 4.340 0.004 0.000 0.211 508 L C 2.411 179.329 176.870 0.080 0.000 1.107 508 L CA 0.760 55.649 54.840 0.081 0.000 0.783 508 L CB -0.284 41.816 42.059 0.069 0.000 0.919 508 L HN 0.296 nan 8.230 nan 0.000 0.442 509 L N -0.465 120.803 121.223 0.076 0.000 2.156 509 L HA -0.167 4.175 4.340 0.004 0.000 0.208 509 L C 2.380 179.293 176.870 0.072 0.000 1.095 509 L CA 1.055 55.933 54.840 0.063 0.000 0.770 509 L CB -0.216 41.870 42.059 0.045 0.000 0.914 509 L HN 0.233 nan 8.230 nan 0.000 0.439 510 I N -0.302 120.324 120.570 0.093 0.000 2.394 510 I HA -0.278 3.894 4.170 0.004 0.000 0.251 510 I C 2.304 178.487 176.117 0.111 0.000 1.136 510 I CA 0.982 62.338 61.300 0.094 0.000 1.425 510 I CB -0.136 37.929 38.000 0.109 0.000 1.079 510 I HN 0.214 nan 8.210 nan 0.000 0.425 511 L N -0.404 120.885 121.223 0.110 0.000 2.127 511 L HA -0.236 4.106 4.340 0.004 0.000 0.211 511 L C 2.667 179.574 176.870 0.062 0.000 1.089 511 L CA 1.043 55.932 54.840 0.081 0.000 0.757 511 L CB -0.738 41.361 42.059 0.066 0.000 0.899 511 L HN 0.192 nan 8.230 nan 0.000 0.434 512 S N -1.335 114.410 115.700 0.075 0.000 2.359 512 S HA -0.260 4.212 4.470 0.004 0.000 0.224 512 S C 2.020 176.682 174.600 0.103 0.000 1.035 512 S CA 1.223 59.468 58.200 0.076 0.000 1.018 512 S CB -0.398 62.844 63.200 0.069 0.000 0.876 512 S HN 0.528 nan 8.310 nan 0.000 0.448 513 H N 0.209 119.281 119.070 0.004 0.000 2.421 513 H HA 0.023 4.581 4.556 0.003 0.000 0.298 513 H C 1.974 177.313 175.328 0.018 0.000 1.087 513 H CA 1.366 57.410 56.048 -0.007 0.000 1.330 513 H CB -0.100 29.623 29.762 -0.065 0.000 1.388 513 H HN 0.388 nan 8.280 nan 0.000 0.526 514 I N 0.279 120.800 120.570 -0.081 0.000 2.439 514 I HA -0.194 3.978 4.170 0.004 0.000 0.251 514 I C 2.776 178.823 176.117 -0.117 0.000 1.139 514 I CA 0.708 61.925 61.300 -0.138 0.000 1.438 514 I CB -0.161 37.811 38.000 -0.047 0.000 1.085 514 I HN 0.117 nan 8.210 nan 0.000 0.427 515 R N 0.552 121.019 120.500 -0.056 0.000 2.075 515 R HA -0.235 4.107 4.340 0.004 0.000 0.232 515 R C 2.354 178.615 176.300 -0.064 0.000 1.126 515 R CA 1.722 57.786 56.100 -0.060 0.000 0.963 515 R CB -0.597 29.691 30.300 -0.019 0.000 0.858 515 R HN 0.357 nan 8.270 nan 0.000 0.435 516 H N -0.340 118.662 119.070 -0.113 0.000 2.319 516 H HA -0.127 4.431 4.556 0.003 0.000 0.297 516 H C 1.783 177.019 175.328 -0.153 0.000 1.097 516 H CA 2.819 58.803 56.048 -0.105 0.000 1.285 516 H CB -0.041 29.689 29.762 -0.054 0.000 1.368 516 H HN 0.199 nan 8.280 nan 0.000 0.495 517 M N -1.099 118.418 119.600 -0.140 0.000 2.175 517 M HA -0.135 4.347 4.480 0.004 0.000 0.264 517 M C 2.658 178.854 176.300 -0.173 0.000 1.063 517 M CA 1.442 56.640 55.300 -0.170 0.000 1.119 517 M CB -0.127 32.331 32.600 -0.236 0.000 1.377 517 M HN 0.285 nan 8.290 nan 0.000 0.415 518 S N 0.910 116.496 115.700 -0.190 0.000 2.368 518 S HA -0.140 4.332 4.470 0.004 0.000 0.225 518 S C 1.450 175.920 174.600 -0.217 0.000 1.030 518 S CA 1.801 59.870 58.200 -0.219 0.000 0.999 518 S CB -0.447 62.600 63.200 -0.255 0.000 0.844 518 S HN 0.540 nan 8.310 nan 0.000 0.459 519 N N 0.528 119.100 118.700 -0.213 0.000 2.120 519 N HA -0.063 4.680 4.740 0.004 0.000 0.188 519 N C 1.927 177.320 175.510 -0.194 0.000 1.024 519 N CA 1.161 54.084 53.050 -0.211 0.000 0.852 519 N CB -0.031 38.325 38.487 -0.217 0.000 1.003 519 N HN 0.277 nan 8.380 nan 0.000 0.424 520 K N 0.563 120.834 120.400 -0.215 0.000 2.025 520 K HA -0.036 4.287 4.320 0.004 0.000 0.207 520 K C 2.211 178.773 176.600 -0.063 0.000 1.049 520 K CA 1.149 57.349 56.287 -0.146 0.000 0.933 520 K CB -0.773 31.641 32.500 -0.143 0.000 0.714 520 K HN 0.245 nan 8.250 nan 0.000 0.438 521 G N 1.199 109.960 108.800 -0.066 0.000 2.422 521 G HA2 -0.273 3.689 3.960 0.004 0.000 0.218 521 G HA3 -0.273 3.689 3.960 0.004 0.000 0.218 521 G C 1.593 176.508 174.900 0.025 0.000 1.146 521 G CA 0.896 45.993 45.100 -0.005 0.000 0.769 521 G HN 0.165 nan 8.290 nan 0.000 0.547 522 M N 0.813 120.371 119.600 -0.070 0.000 2.117 522 M HA 0.024 4.507 4.480 0.004 0.000 0.262 522 M C 2.370 178.654 176.300 -0.027 0.000 1.065 522 M CA 1.463 56.708 55.300 -0.091 0.000 1.114 522 M CB -0.452 31.997 32.600 -0.251 0.000 1.361 522 M HN 0.384 nan 8.290 nan 0.000 0.408 523 E N -1.774 118.409 120.200 -0.029 0.000 2.130 523 E HA -0.295 4.057 4.350 0.004 0.000 0.196 523 E C 1.932 178.597 176.600 0.109 0.000 0.998 523 E CA 1.690 58.104 56.400 0.024 0.000 0.806 523 E CB -0.406 29.300 29.700 0.010 0.000 0.738 523 E HN 0.680 nan 8.360 nan 0.000 0.459 524 H N 0.367 119.463 119.070 0.044 0.000 2.343 524 H HA 0.063 4.621 4.556 0.003 0.000 0.303 524 H C 1.897 177.292 175.328 0.113 0.000 1.068 524 H CA 1.057 57.145 56.048 0.066 0.000 1.359 524 H CB -0.036 29.755 29.762 0.048 0.000 1.402 524 H HN 0.019 nan 8.280 nan 0.000 0.515 525 L N -0.681 120.595 121.223 0.088 0.000 2.191 525 L HA -0.176 4.166 4.340 0.004 0.000 0.212 525 L C 1.723 178.691 176.870 0.162 0.000 1.103 525 L CA 1.111 56.013 54.840 0.102 0.000 0.769 525 L CB -0.447 41.775 42.059 0.272 0.000 0.908 525 L HN 0.384 nan 8.230 nan 0.000 0.438 526 Y N -0.469 119.823 120.300 -0.013 0.000 2.457 526 Y HA -0.145 4.407 4.550 0.004 0.000 0.292 526 Y C 2.708 178.589 175.900 -0.031 0.000 1.125 526 Y CA 0.758 58.861 58.100 0.006 0.000 1.254 526 Y CB 0.281 38.760 38.460 0.032 0.000 1.012 526 Y HN 0.245 nan 8.280 nan 0.000 0.555 527 S N -1.006 114.714 115.700 0.035 0.000 2.556 527 S HA 0.163 4.635 4.470 0.004 0.000 0.216 527 S C 0.511 175.056 174.600 -0.091 0.000 0.970 527 S CA -0.355 57.830 58.200 -0.025 0.000 0.912 527 S CB -0.194 63.002 63.200 -0.007 0.000 0.790 527 S HN 0.167 nan 8.310 nan 0.000 0.504 536 L N 0.504 121.753 121.223 0.044 0.000 2.051 536 L HA -0.256 4.086 4.340 0.004 0.000 0.214 536 L C 2.010 178.944 176.870 0.106 0.000 1.076 536 L CA 1.884 56.754 54.840 0.049 0.000 0.758 536 L CB -0.436 41.687 42.059 0.107 0.000 0.890 536 L HN 0.606 nan 8.230 nan 0.000 0.433 537 Y N 1.174 121.518 120.300 0.073 0.000 2.151 537 Y HA -0.337 4.215 4.550 0.004 0.000 0.284 537 Y C 2.416 178.357 175.900 0.069 0.000 1.166 537 Y CA 2.094 60.248 58.100 0.091 0.000 1.163 537 Y CB -0.167 38.353 38.460 0.100 0.000 0.974 537 Y HN 0.304 nan 8.280 nan 0.000 0.511 538 D N -0.475 120.079 120.400 0.256 0.000 2.234 538 D HA -0.119 4.523 4.640 0.004 0.000 0.205 538 D C 2.094 178.429 176.300 0.059 0.000 0.962 538 D CA 0.932 55.033 54.000 0.169 0.000 0.855 538 D CB -0.202 40.684 40.800 0.143 0.000 0.951 538 D HN 0.374 nan 8.370 nan 0.000 0.500 539 L N 0.924 122.158 121.223 0.019 0.000 2.027 539 L HA -0.092 4.250 4.340 0.004 0.000 0.206 539 L C 2.196 179.035 176.870 -0.051 0.000 1.074 539 L CA 1.331 56.154 54.840 -0.029 0.000 0.745 539 L CB -0.379 41.640 42.059 -0.067 0.000 0.898 539 L HN -0.069 nan 8.230 nan 0.000 0.433 540 L N -1.403 119.776 121.223 -0.073 0.000 2.217 540 L HA -0.135 4.208 4.340 0.004 0.000 0.211 540 L C 2.348 179.176 176.870 -0.070 0.000 1.107 540 L CA 0.337 55.126 54.840 -0.085 0.000 0.783 540 L CB -0.649 41.350 42.059 -0.100 0.000 0.919 540 L HN 0.316 nan 8.230 nan 0.000 0.442 541 L N 0.845 122.023 121.223 -0.075 0.000 2.017 541 L HA -0.226 4.116 4.340 0.004 0.000 0.208 541 L C 2.625 179.494 176.870 -0.002 0.000 1.073 541 L CA 2.078 56.896 54.840 -0.037 0.000 0.745 541 L CB -0.616 41.467 42.059 0.039 0.000 0.894 541 L HN 0.472 nan 8.230 nan 0.000 0.432 542 E N -1.129 119.074 120.200 0.005 0.000 2.150 542 E HA -0.237 4.116 4.350 0.004 0.000 0.193 542 E C 1.982 178.582 176.600 0.001 0.000 0.985 542 E CA 1.377 57.782 56.400 0.008 0.000 0.814 542 E CB -0.458 29.247 29.700 0.009 0.000 0.752 542 E HN 0.583 nan 8.360 nan 0.000 0.466 543 M N 0.555 120.147 119.600 -0.013 0.000 2.200 543 M HA -0.016 4.466 4.480 0.004 0.000 0.265 543 M C 2.264 178.572 176.300 0.013 0.000 1.066 543 M CA 1.109 56.400 55.300 -0.015 0.000 1.127 543 M CB -0.119 32.454 32.600 -0.045 0.000 1.379 543 M HN 0.118 nan 8.290 nan 0.000 0.420 544 L N -0.076 121.158 121.223 0.018 0.000 2.201 544 L HA -0.185 4.157 4.340 0.004 0.000 0.212 544 L C 1.745 178.657 176.870 0.070 0.000 1.105 544 L CA 0.723 55.598 54.840 0.058 0.000 0.775 544 L CB -0.528 41.555 42.059 0.040 0.000 0.913 544 L HN 0.240 nan 8.230 nan 0.000 0.440 545 D N -0.036 120.384 120.400 0.033 0.000 2.162 545 D HA -0.054 4.588 4.640 0.004 0.000 0.203 545 D C 2.258 178.578 176.300 0.034 0.000 0.967 545 D CA 1.261 55.274 54.000 0.022 0.000 0.840 545 D CB 0.068 40.873 40.800 0.009 0.000 0.972 545 D HN 0.242 nan 8.370 nan 0.000 0.482 546 A N -0.018 122.828 122.820 0.042 0.000 2.015 546 A HA -0.199 4.124 4.320 0.004 0.000 0.219 546 A C 1.945 179.582 177.584 0.088 0.000 1.163 546 A CA 1.231 53.294 52.037 0.044 0.000 0.646 546 A CB -0.878 18.138 19.000 0.027 0.000 0.806 546 A HN 0.390 nan 8.150 nan 0.000 0.448 547 H N -0.616 118.446 119.070 -0.014 0.000 2.457 547 H HA 0.033 4.592 4.556 0.004 0.000 0.294 547 H C 1.155 176.478 175.328 -0.010 0.000 1.064 547 H CA 0.309 56.351 56.048 -0.011 0.000 1.330 547 H CB 0.091 29.852 29.762 -0.002 0.000 1.395 547 H HN 0.410 nan 8.280 nan 0.000 0.541 548 R N 0.000 120.494 120.500 -0.010 0.000 2.786 548 R HA 0.000 4.342 4.340 0.004 0.000 0.208 548 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 548 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535