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_B 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 MSNKGMEHLX XXXXXXXXPL 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 0.000 177.602 177.584 0.029 0.000 1.274 307 A CA 0.000 52.053 52.037 0.026 0.000 0.836 307 A CB 0.000 19.031 19.000 0.051 0.000 0.831 308 L N 1.384 122.636 121.223 0.049 0.000 2.275 308 L HA -0.048 4.291 4.340 -0.000 0.000 0.215 308 L C 1.877 178.755 176.870 0.015 0.000 1.119 308 L CA 1.712 56.575 54.840 0.038 0.000 0.790 308 L CB -0.217 41.872 42.059 0.049 0.000 0.919 308 L HN 0.457 nan 8.230 nan 0.000 0.443 309 S N -0.430 115.275 115.700 0.009 0.000 2.593 309 S HA 0.202 4.672 4.470 -0.000 0.000 0.217 309 S C 0.746 175.343 174.600 -0.006 0.000 0.966 309 S CA -0.067 58.133 58.200 -0.000 0.000 0.914 309 S CB -0.016 63.184 63.200 -0.001 0.000 0.776 309 S HN 0.170 nan 8.310 nan 0.000 0.523 310 L N 1.944 123.164 121.223 -0.006 0.000 2.371 310 L HA 0.268 4.608 4.340 -0.000 0.000 0.272 310 L C 1.000 177.858 176.870 -0.021 0.000 1.124 310 L CA -0.379 54.455 54.840 -0.010 0.000 0.816 310 L CB 0.773 42.827 42.059 -0.008 0.000 1.129 310 L HN 0.031 nan 8.230 nan 0.000 0.448 311 T N 1.380 115.918 114.554 -0.026 0.000 2.856 311 T HA 0.154 4.504 4.350 -0.000 0.000 0.306 311 T C 1.304 175.979 174.700 -0.042 0.000 1.062 311 T CA 0.136 62.207 62.100 -0.049 0.000 1.083 311 T CB 1.207 70.047 68.868 -0.046 0.000 0.984 311 T HN 0.719 nan 8.240 nan 0.000 0.542 312 A N 2.949 125.717 122.820 -0.087 0.000 1.997 312 A HA -0.133 4.187 4.320 -0.000 0.000 0.221 312 A C 1.985 179.615 177.584 0.076 0.000 1.172 312 A CA 2.344 54.367 52.037 -0.022 0.000 0.645 312 A CB -0.776 18.141 19.000 -0.138 0.000 0.813 312 A HN 0.913 nan 8.150 nan 0.000 0.454 313 D N -1.137 119.300 120.400 0.061 0.000 2.213 313 D HA -0.018 4.621 4.640 -0.000 0.000 0.205 313 D C 2.205 178.529 176.300 0.041 0.000 0.961 313 D CA 1.007 55.057 54.000 0.083 0.000 0.853 313 D CB -0.247 40.606 40.800 0.089 0.000 0.967 313 D HN 0.609 nan 8.370 nan 0.000 0.496 314 Q N -0.511 119.301 119.800 0.020 0.000 2.230 314 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 314 Q C 1.861 177.866 176.000 0.007 0.000 0.963 314 Q CA 0.685 56.495 55.803 0.011 0.000 0.866 314 Q CB 0.028 28.767 28.738 0.003 0.000 0.931 314 Q HN 0.203 nan 8.270 nan 0.000 0.452 315 M N -0.230 119.374 119.600 0.007 0.000 2.156 315 M HA -0.090 4.390 4.480 -0.000 0.000 0.264 315 M C 1.771 178.071 176.300 0.000 0.000 1.067 315 M CA 1.378 56.677 55.300 -0.002 0.000 1.131 315 M CB -0.090 32.508 32.600 -0.003 0.000 1.368 315 M HN -0.025 nan 8.290 nan 0.000 0.416 316 V N -0.122 119.801 119.914 0.015 0.000 2.261 316 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 316 V C 2.347 178.447 176.094 0.011 0.000 1.047 316 V CA 2.194 64.501 62.300 0.010 0.000 1.015 316 V CB -1.254 30.582 31.823 0.022 0.000 0.642 316 V HN 0.571 nan 8.190 nan 0.000 0.446 317 S N 0.284 115.994 115.700 0.018 0.000 2.383 317 S HA -0.198 4.272 4.470 -0.000 0.000 0.229 317 S C 2.180 176.790 174.600 0.016 0.000 1.030 317 S CA 1.466 59.677 58.200 0.019 0.000 1.002 317 S CB -0.533 62.679 63.200 0.020 0.000 0.829 317 S HN 0.664 nan 8.310 nan 0.000 0.467 318 A N 1.143 123.967 122.820 0.008 0.000 1.930 318 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 318 A C 2.102 179.689 177.584 0.004 0.000 1.175 318 A CA 0.967 53.004 52.037 0.001 0.000 0.627 318 A CB -0.536 18.456 19.000 -0.013 0.000 0.815 318 A HN 0.443 nan 8.150 nan 0.000 0.443 319 L N -0.819 120.407 121.223 0.004 0.000 2.068 319 L HA -0.087 4.253 4.340 -0.000 0.000 0.204 319 L C 2.553 179.457 176.870 0.057 0.000 1.076 319 L CA 0.799 55.654 54.840 0.025 0.000 0.753 319 L CB -0.522 41.536 42.059 -0.002 0.000 0.910 319 L HN 0.367 nan 8.230 nan 0.000 0.439 320 L N -0.265 120.979 121.223 0.035 0.000 2.042 320 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 320 L C 2.004 178.913 176.870 0.065 0.000 1.076 320 L CA 1.374 56.242 54.840 0.046 0.000 0.749 320 L CB -0.550 41.530 42.059 0.036 0.000 0.893 320 L HN 0.356 nan 8.230 nan 0.000 0.432 321 D N -0.232 120.202 120.400 0.057 0.000 2.347 321 D HA -0.022 4.618 4.640 -0.000 0.000 0.215 321 D C 1.878 178.226 176.300 0.080 0.000 0.976 321 D CA 1.001 55.037 54.000 0.060 0.000 0.884 321 D CB 0.336 41.162 40.800 0.043 0.000 0.915 321 D HN 0.306 nan 8.370 nan 0.000 0.526 322 A N 0.746 123.628 122.820 0.104 0.000 2.238 322 A HA -0.032 4.288 4.320 -0.000 0.000 0.208 322 A C 0.952 178.707 177.584 0.285 0.000 1.177 322 A CA 0.087 52.224 52.037 0.167 0.000 0.804 322 A CB 0.099 19.174 19.000 0.125 0.000 0.823 322 A HN -0.075 nan 8.150 nan 0.000 0.482 323 E N 2.013 122.331 120.200 0.197 0.000 2.465 323 E HA 0.093 4.442 4.350 -0.000 0.000 0.260 323 E C -2.081 174.581 176.600 0.104 0.000 0.980 323 E CA -1.083 55.393 56.400 0.126 0.000 0.927 323 E CB 0.353 30.105 29.700 0.087 0.000 0.934 323 E HN 0.395 nan 8.360 nan 0.000 0.459 324 P HA 0.189 nan 4.420 nan 0.000 0.272 324 P C -2.363 174.930 177.300 -0.012 0.000 1.230 324 P CA -1.064 62.063 63.100 0.045 0.000 0.788 324 P CB -0.181 31.505 31.700 -0.022 0.000 0.949 325 P HA 0.281 nan 4.420 nan 0.000 0.274 325 P C -0.094 177.128 177.300 -0.129 0.000 1.237 325 P CA -0.194 62.852 63.100 -0.090 0.000 0.793 325 P CB 0.745 32.378 31.700 -0.111 0.000 0.977 326 I N 1.886 122.412 120.570 -0.072 0.000 2.396 326 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 326 I C 0.639 176.701 176.117 -0.093 0.000 1.056 326 I CA -0.407 60.839 61.300 -0.090 0.000 1.365 326 I CB 0.144 38.090 38.000 -0.089 0.000 1.407 326 I HN 0.120 nan 8.210 nan 0.000 0.509 327 L N 6.233 127.393 121.223 -0.105 0.000 2.344 327 L HA 0.444 4.783 4.340 -0.000 0.000 0.272 327 L C -0.653 176.178 176.870 -0.065 0.000 1.035 327 L CA -0.844 53.978 54.840 -0.029 0.000 0.807 327 L CB 1.197 43.234 42.059 -0.036 0.000 1.237 327 L HN 0.376 nan 8.230 nan 0.000 0.442 328 Y N 0.128 120.421 120.300 -0.011 0.000 2.335 328 Y HA 0.193 4.742 4.550 -0.002 0.000 0.323 328 Y C 0.848 176.753 175.900 0.007 0.000 1.224 328 Y CA 0.241 58.341 58.100 0.000 0.000 1.241 328 Y CB 1.807 40.267 38.460 -0.000 0.000 1.235 328 Y HN 0.496 nan 8.280 nan 0.000 0.492 329 S N 1.109 116.894 115.700 0.141 0.000 2.584 329 S HA 0.113 4.582 4.470 -0.000 0.000 0.270 329 S C -0.115 174.545 174.600 0.101 0.000 1.346 329 S CA -0.506 57.748 58.200 0.090 0.000 1.018 329 S CB 0.340 63.577 63.200 0.060 0.000 0.899 329 S HN 0.675 nan 8.310 nan 0.000 0.542 342 M N 2.162 121.742 119.600 -0.032 0.000 2.159 342 M HA 0.171 4.651 4.480 -0.000 0.000 0.263 342 M C 1.714 177.967 176.300 -0.078 0.000 1.063 342 M CA 2.427 57.692 55.300 -0.059 0.000 1.110 342 M CB -0.751 31.815 32.600 -0.057 0.000 1.374 342 M HN 0.843 nan 8.290 nan 0.000 0.411 343 M N -0.392 119.182 119.600 -0.044 0.000 2.419 343 M HA 0.222 4.702 4.480 -0.000 0.000 0.264 343 M C 1.813 178.099 176.300 -0.024 0.000 1.082 343 M CA 1.494 56.776 55.300 -0.030 0.000 1.119 343 M CB -1.112 31.500 32.600 0.019 0.000 1.398 343 M HN 0.284 nan 8.290 nan 0.000 0.453 344 G N 0.401 109.188 108.800 -0.021 0.000 2.404 344 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.215 344 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.215 344 G C 1.469 176.354 174.900 -0.025 0.000 1.174 344 G CA 0.986 46.076 45.100 -0.015 0.000 0.780 344 G HN 0.485 nan 8.290 nan 0.000 0.537 345 L N -0.089 121.109 121.223 -0.041 0.000 2.017 345 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 345 L C 2.923 179.754 176.870 -0.066 0.000 1.073 345 L CA 0.758 55.570 54.840 -0.048 0.000 0.745 345 L CB -0.474 41.550 42.059 -0.059 0.000 0.894 345 L HN 0.179 nan 8.230 nan 0.000 0.432 346 L N -1.085 120.069 121.223 -0.116 0.000 2.141 346 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 346 L C 2.557 179.404 176.870 -0.039 0.000 1.094 346 L CA 1.129 55.881 54.840 -0.147 0.000 0.763 346 L CB -0.713 41.185 42.059 -0.268 0.000 0.908 346 L HN 0.244 nan 8.230 nan 0.000 0.437 347 T N -0.863 113.680 114.554 -0.018 0.000 2.770 347 T HA -0.144 4.206 4.350 -0.000 0.000 0.263 347 T C 1.674 176.379 174.700 0.009 0.000 1.039 347 T CA 1.537 63.644 62.100 0.012 0.000 1.142 347 T CB -0.218 68.658 68.868 0.013 0.000 0.868 347 T HN 0.299 nan 8.240 nan 0.000 0.435 348 N N 0.891 119.592 118.700 0.002 0.000 2.061 348 N HA -0.115 4.624 4.740 -0.000 0.000 0.193 348 N C 1.757 177.279 175.510 0.020 0.000 1.030 348 N CA 1.091 54.145 53.050 0.008 0.000 0.856 348 N CB -0.409 38.083 38.487 0.008 0.000 1.023 348 N HN 0.188 nan 8.380 nan 0.000 0.424 349 L N 0.552 121.787 121.223 0.020 0.000 1.970 349 L HA -0.011 4.329 4.340 -0.000 0.000 0.212 349 L C 2.195 179.097 176.870 0.053 0.000 1.071 349 L CA 2.210 57.073 54.840 0.037 0.000 0.751 349 L CB -1.262 40.818 42.059 0.035 0.000 0.889 349 L HN 0.254 nan 8.230 nan 0.000 0.432 350 A N -0.807 122.051 122.820 0.064 0.000 1.917 350 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 350 A C 2.020 179.630 177.584 0.045 0.000 1.182 350 A CA 2.117 54.207 52.037 0.088 0.000 0.633 350 A CB -0.964 18.114 19.000 0.131 0.000 0.819 350 A HN 0.608 nan 8.150 nan 0.000 0.448 351 D N -0.842 119.566 120.400 0.013 0.000 2.144 351 D HA -0.081 4.558 4.640 -0.000 0.000 0.200 351 D C 2.221 178.524 176.300 0.005 0.000 0.978 351 D CA 0.986 54.971 54.000 -0.025 0.000 0.833 351 D CB -0.277 40.506 40.800 -0.028 0.000 0.961 351 D HN 0.472 nan 8.370 nan 0.000 0.470 352 R N 0.545 121.070 120.500 0.041 0.000 2.090 352 R HA 0.002 4.342 4.340 -0.000 0.000 0.228 352 R C 2.119 178.513 176.300 0.155 0.000 1.110 352 R CA 0.612 56.764 56.100 0.088 0.000 0.973 352 R CB -0.011 30.343 30.300 0.090 0.000 0.869 352 R HN 0.270 nan 8.270 nan 0.000 0.440 353 E N 0.692 120.956 120.200 0.108 0.000 2.160 353 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 353 E C 1.831 178.507 176.600 0.127 0.000 0.991 353 E CA 0.831 57.298 56.400 0.112 0.000 0.810 353 E CB -0.058 29.684 29.700 0.070 0.000 0.742 353 E HN 0.085 nan 8.360 nan 0.000 0.466 354 L N 0.581 121.846 121.223 0.071 0.000 2.012 354 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 354 L C 2.238 179.128 176.870 0.034 0.000 1.073 354 L CA 1.393 56.248 54.840 0.025 0.000 0.748 354 L CB -0.431 41.576 42.059 -0.088 0.000 0.891 354 L HN -0.039 nan 8.230 nan 0.000 0.431 355 V N -0.727 119.202 119.914 0.025 0.000 2.332 355 V HA -0.361 3.759 4.120 -0.000 0.000 0.248 355 V C 2.388 178.452 176.094 -0.050 0.000 1.055 355 V CA 2.217 64.497 62.300 -0.034 0.000 1.038 355 V CB -0.922 30.857 31.823 -0.072 0.000 0.651 355 V HN 0.576 nan 8.190 nan 0.000 0.450 356 H N -1.465 117.624 119.070 0.032 0.000 2.462 356 H HA -0.039 4.516 4.556 -0.001 0.000 0.292 356 H C 2.104 177.491 175.328 0.098 0.000 1.049 356 H CA 1.636 57.717 56.048 0.055 0.000 1.334 356 H CB -0.102 29.684 29.762 0.041 0.000 1.404 356 H HN 0.303 nan 8.280 nan 0.000 0.544 357 M N 0.006 119.727 119.600 0.203 0.000 2.175 357 M HA -0.147 4.332 4.480 -0.000 0.000 0.264 357 M C 1.162 177.621 176.300 0.265 0.000 1.063 357 M CA 1.295 56.733 55.300 0.231 0.000 1.119 357 M CB 0.143 32.833 32.600 0.151 0.000 1.377 357 M HN 0.204 nan 8.290 nan 0.000 0.415 358 I N 1.388 122.035 120.570 0.128 0.000 2.163 358 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 358 I C 1.954 178.104 176.117 0.056 0.000 1.085 358 I CA 1.473 62.813 61.300 0.067 0.000 1.347 358 I CB -2.161 35.849 38.000 0.016 0.000 1.044 358 I HN 0.347 nan 8.210 nan 0.000 0.408 359 N N -0.342 118.399 118.700 0.067 0.000 2.223 359 N HA -0.237 4.503 4.740 -0.000 0.000 0.185 359 N C 1.664 177.231 175.510 0.095 0.000 1.016 359 N CA 1.076 54.161 53.050 0.059 0.000 0.863 359 N CB -0.542 37.976 38.487 0.051 0.000 0.983 359 N HN 0.608 nan 8.380 nan 0.000 0.429 360 W N 1.664 122.938 121.300 -0.044 0.000 2.409 360 W HA 0.087 4.745 4.660 -0.003 0.000 0.299 360 W C 2.142 178.577 176.519 -0.139 0.000 1.203 360 W CA 1.635 58.940 57.345 -0.066 0.000 1.298 360 W CB -0.402 29.025 29.460 -0.055 0.000 1.127 360 W HN 0.021 nan 8.180 nan 0.000 0.528 361 A N 1.080 123.614 122.820 -0.477 0.000 1.902 361 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 361 A C 1.955 179.107 177.584 -0.720 0.000 1.181 361 A CA 1.711 53.096 52.037 -1.087 0.000 0.623 361 A CB -0.676 17.776 19.000 -0.914 0.000 0.818 361 A HN 0.201 nan 8.150 nan 0.000 0.443 362 K N -0.205 120.040 120.400 -0.259 0.000 2.362 362 K HA -0.024 4.295 4.320 -0.000 0.000 0.200 362 K C 1.395 177.947 176.600 -0.080 0.000 1.046 362 K CA 0.802 57.081 56.287 -0.013 0.000 0.952 362 K CB -0.130 32.386 32.500 0.026 0.000 0.753 362 K HN 0.559 nan 8.250 nan 0.000 0.466 363 R N 0.285 120.658 120.500 -0.211 0.000 2.362 363 R HA 0.150 4.490 4.340 -0.000 0.000 0.227 363 R C 0.076 176.215 176.300 -0.270 0.000 0.905 363 R CA -0.148 55.844 56.100 -0.179 0.000 1.067 363 R CB 0.595 30.827 30.300 -0.114 0.000 1.078 363 R HN -0.176 nan 8.270 nan 0.000 0.516 364 V N 4.336 123.975 119.914 -0.458 0.000 2.446 364 V HA 0.091 4.211 4.120 -0.000 0.000 0.276 364 V C -2.086 173.900 176.094 -0.180 0.000 1.030 364 V CA -1.522 60.521 62.300 -0.429 0.000 1.033 364 V CB 0.680 32.087 31.823 -0.693 0.000 0.993 364 V HN -0.024 nan 8.190 nan 0.000 0.477 365 P HA 0.241 nan 4.420 nan 0.000 0.262 365 P C 0.971 178.251 177.300 -0.032 0.000 1.199 365 P CA 1.302 64.370 63.100 -0.053 0.000 0.763 365 P CB 0.566 32.241 31.700 -0.043 0.000 0.790 366 G N 2.938 111.741 108.800 0.005 0.000 2.313 366 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.215 366 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.215 366 G C 0.888 175.794 174.900 0.010 0.000 1.023 366 G CA 0.060 45.159 45.100 -0.000 0.000 0.626 366 G HN 0.457 nan 8.290 nan 0.000 0.503 367 F N 1.595 121.465 119.950 -0.133 0.000 2.126 367 F HA 0.146 4.672 4.527 -0.002 0.000 0.299 367 F C 2.498 178.257 175.800 -0.069 0.000 1.096 367 F CA 2.494 60.418 58.000 -0.126 0.000 1.255 367 F CB -0.189 38.694 39.000 -0.195 0.000 0.997 367 F HN 0.151 nan 8.300 nan 0.000 0.479 368 V N 0.159 120.097 119.914 0.040 0.000 3.461 368 V HA -0.138 3.982 4.120 -0.000 0.000 0.267 368 V C 1.302 177.371 176.094 -0.040 0.000 1.186 368 V CA 1.467 63.751 62.300 -0.027 0.000 1.154 368 V CB -0.667 31.176 31.823 0.033 0.000 0.802 368 V HN 0.264 nan 8.190 nan 0.000 0.474 369 D N 0.157 120.558 120.400 0.001 0.000 2.264 369 D HA -0.013 4.626 4.640 -0.000 0.000 0.208 369 D C 0.910 177.210 176.300 0.000 0.000 0.966 369 D CA 0.573 54.596 54.000 0.038 0.000 0.864 369 D CB -0.009 40.915 40.800 0.205 0.000 0.933 369 D HN 0.376 nan 8.370 nan 0.000 0.499 370 L N 0.582 121.753 121.223 -0.086 0.000 2.453 370 L HA 0.136 4.476 4.340 -0.000 0.000 0.261 370 L C 1.094 177.889 176.870 -0.125 0.000 1.179 370 L CA -0.291 54.476 54.840 -0.122 0.000 0.813 370 L CB 0.451 42.364 42.059 -0.243 0.000 1.110 370 L HN -0.246 nan 8.230 nan 0.000 0.466 371 T N 0.978 115.484 114.554 -0.081 0.000 2.903 371 T HA -0.005 4.344 4.350 -0.000 0.000 0.314 371 T C 1.036 175.718 174.700 -0.031 0.000 1.078 371 T CA -0.308 61.772 62.100 -0.032 0.000 1.114 371 T CB 0.666 69.531 68.868 -0.006 0.000 0.987 371 T HN 0.391 nan 8.240 nan 0.000 0.548 372 L N 2.966 124.204 121.223 0.025 0.000 2.042 372 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 372 L C 2.397 179.285 176.870 0.030 0.000 1.076 372 L CA 1.910 56.756 54.840 0.009 0.000 0.749 372 L CB -0.645 41.442 42.059 0.046 0.000 0.893 372 L HN 0.758 nan 8.230 nan 0.000 0.432 373 H N -1.070 118.022 119.070 0.036 0.000 2.421 373 H HA -0.121 4.436 4.556 0.002 0.000 0.298 373 H C 1.410 176.839 175.328 0.168 0.000 1.087 373 H CA 1.460 57.584 56.048 0.125 0.000 1.330 373 H CB 0.158 30.017 29.762 0.162 0.000 1.388 373 H HN 0.434 nan 8.280 nan 0.000 0.526 374 D N 0.345 120.883 120.400 0.230 0.000 2.277 374 D HA -0.069 4.570 4.640 -0.000 0.000 0.208 374 D C 2.130 178.538 176.300 0.181 0.000 0.962 374 D CA 0.520 54.709 54.000 0.315 0.000 0.865 374 D CB -0.079 40.810 40.800 0.148 0.000 0.939 374 D HN 0.462 nan 8.370 nan 0.000 0.510 375 Q N 0.110 119.873 119.800 -0.063 0.000 2.079 375 Q HA -0.063 4.277 4.340 -0.000 0.000 0.200 375 Q C 2.259 178.318 176.000 0.099 0.000 0.974 375 Q CA 0.749 56.426 55.803 -0.210 0.000 0.840 375 Q CB 0.160 28.639 28.738 -0.432 0.000 0.898 375 Q HN 0.138 nan 8.270 nan 0.000 0.430 376 V N 0.282 120.187 119.914 -0.015 0.000 2.295 376 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 376 V C 2.162 178.206 176.094 -0.084 0.000 1.049 376 V CA 2.358 64.561 62.300 -0.163 0.000 1.024 376 V CB -0.682 30.788 31.823 -0.588 0.000 0.648 376 V HN 0.457 nan 8.190 nan 0.000 0.447 377 H N -0.254 118.806 119.070 -0.016 0.000 2.387 377 H HA -0.094 4.462 4.556 -0.001 0.000 0.299 377 H C 2.031 177.356 175.328 -0.006 0.000 1.090 377 H CA 1.766 57.843 56.048 0.048 0.000 1.332 377 H CB -0.164 29.663 29.762 0.108 0.000 1.386 377 H HN 0.329 nan 8.280 nan 0.000 0.516 378 L N -0.301 120.922 121.223 0.001 0.000 2.056 378 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 378 L C 2.448 179.341 176.870 0.040 0.000 1.078 378 L CA 0.935 55.774 54.840 -0.001 0.000 0.749 378 L CB -0.302 41.906 42.059 0.248 0.000 0.901 378 L HN 0.347 nan 8.230 nan 0.000 0.433 379 L N -0.434 120.868 121.223 0.131 0.000 2.109 379 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 379 L C 2.582 179.564 176.870 0.186 0.000 1.086 379 L CA 1.053 55.983 54.840 0.150 0.000 0.760 379 L CB -0.286 41.863 42.059 0.151 0.000 0.910 379 L HN 0.325 nan 8.230 nan 0.000 0.437 380 E N -0.145 120.111 120.200 0.094 0.000 2.077 380 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 380 E C 2.082 178.762 176.600 0.134 0.000 0.989 380 E CA 1.582 58.086 56.400 0.174 0.000 0.800 380 E CB 0.158 29.897 29.700 0.065 0.000 0.746 380 E HN 0.419 nan 8.360 nan 0.000 0.452 381 S N 0.072 115.715 115.700 -0.095 0.000 2.428 381 S HA -0.015 4.455 4.470 -0.000 0.000 0.230 381 S C 1.772 176.294 174.600 -0.131 0.000 1.014 381 S CA 0.828 58.938 58.200 -0.149 0.000 0.957 381 S CB 0.293 63.332 63.200 -0.268 0.000 0.784 381 S HN 0.422 nan 8.310 nan 0.000 0.499 382 A N 1.196 123.981 122.820 -0.058 0.000 2.288 382 A HA 0.184 4.504 4.320 -0.000 0.000 0.216 382 A C 1.750 179.290 177.584 -0.074 0.000 1.199 382 A CA -0.111 51.887 52.037 -0.065 0.000 0.891 382 A CB -0.550 18.456 19.000 0.011 0.000 0.923 382 A HN 0.767 nan 8.150 nan 0.000 0.500 383 W N -0.356 120.933 121.300 -0.017 0.000 2.358 383 W HA -0.167 4.500 4.660 0.011 0.000 0.303 383 W C 1.218 177.727 176.519 -0.016 0.000 1.208 383 W CA 1.186 58.525 57.345 -0.009 0.000 1.274 383 W CB -1.143 28.315 29.460 -0.004 0.000 1.138 383 W HN 0.262 nan 8.180 nan 0.000 0.515 384 L N 1.989 122.510 121.223 -1.170 0.000 2.046 384 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 384 L C 2.580 179.223 176.870 -0.377 0.000 1.077 384 L CA 2.249 56.517 54.840 -0.953 0.000 0.747 384 L CB -1.055 40.251 42.059 -1.255 0.000 0.896 384 L HN -0.005 nan 8.230 nan 0.000 0.432 385 E N -0.575 119.438 120.200 -0.312 0.000 2.118 385 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 385 E C 2.253 178.798 176.600 -0.092 0.000 0.992 385 E CA 1.627 57.929 56.400 -0.164 0.000 0.804 385 E CB -0.214 29.409 29.700 -0.128 0.000 0.741 385 E HN 0.559 nan 8.360 nan 0.000 0.458 386 I N 0.720 121.240 120.570 -0.083 0.000 2.252 386 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 386 I C 2.226 178.307 176.117 -0.060 0.000 1.102 386 I CA 0.864 62.113 61.300 -0.086 0.000 1.385 386 I CB -0.112 37.835 38.000 -0.090 0.000 1.064 386 I HN 0.111 nan 8.210 nan 0.000 0.414 387 L N -0.313 120.908 121.223 -0.003 0.000 2.083 387 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 387 L C 2.599 179.474 176.870 0.009 0.000 1.083 387 L CA 1.449 56.309 54.840 0.033 0.000 0.752 387 L CB -0.421 41.709 42.059 0.118 0.000 0.899 387 L HN 0.289 nan 8.230 nan 0.000 0.433 388 M N -0.847 118.739 119.600 -0.024 0.000 2.132 388 M HA -0.212 4.268 4.480 -0.000 0.000 0.263 388 M C 2.359 178.669 176.300 0.017 0.000 1.065 388 M CA 1.742 57.020 55.300 -0.036 0.000 1.122 388 M CB -0.207 32.349 32.600 -0.074 0.000 1.365 388 M HN 0.221 nan 8.290 nan 0.000 0.411 389 I N 0.114 120.726 120.570 0.071 0.000 2.286 389 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 389 I C 2.267 178.577 176.117 0.321 0.000 1.104 389 I CA 1.279 62.714 61.300 0.224 0.000 1.397 389 I CB -0.485 37.655 38.000 0.233 0.000 1.072 389 I HN 0.293 nan 8.210 nan 0.000 0.417 390 G N 1.489 110.423 108.800 0.224 0.000 2.631 390 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.219 390 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.219 390 G C 1.564 176.524 174.900 0.100 0.000 1.214 390 G CA 1.409 46.624 45.100 0.191 0.000 0.785 390 G HN 0.439 nan 8.290 nan 0.000 0.596 391 L N 0.586 121.809 121.223 -0.000 0.000 2.042 391 L HA -0.049 4.290 4.340 -0.000 0.000 0.210 391 L C 2.854 179.634 176.870 -0.149 0.000 1.076 391 L CA 1.703 56.462 54.840 -0.136 0.000 0.749 391 L CB -0.516 41.403 42.059 -0.233 0.000 0.893 391 L HN 0.103 nan 8.230 nan 0.000 0.432 392 V N -0.952 118.936 119.914 -0.042 0.000 2.453 392 V HA -0.253 3.866 4.120 -0.000 0.000 0.247 392 V C 2.125 178.272 176.094 0.088 0.000 1.048 392 V CA 1.778 64.067 62.300 -0.017 0.000 1.049 392 V CB -0.770 31.065 31.823 0.020 0.000 0.672 392 V HN 0.749 nan 8.190 nan 0.000 0.457 393 W N 2.753 124.014 121.300 -0.065 0.000 2.353 393 W HA -0.251 4.408 4.660 -0.002 0.000 0.319 393 W C 2.594 178.966 176.519 -0.245 0.000 1.207 393 W CA 2.216 59.404 57.345 -0.261 0.000 1.291 393 W CB -0.237 28.727 29.460 -0.827 0.000 1.159 393 W HN 0.284 nan 8.180 nan 0.000 0.478 394 R N 0.427 120.710 120.500 -0.360 0.000 2.285 394 R HA -0.010 4.330 4.340 -0.000 0.000 0.213 394 R C 1.602 177.726 176.300 -0.293 0.000 1.068 394 R CA 1.563 57.417 56.100 -0.410 0.000 1.004 394 R CB -0.786 29.380 30.300 -0.222 0.000 0.873 394 R HN -0.080 nan 8.270 nan 0.000 0.467 395 S N 0.556 116.108 115.700 -0.247 0.000 2.593 395 S HA 0.100 4.570 4.470 -0.000 0.000 0.217 395 S C 1.429 175.963 174.600 -0.111 0.000 0.966 395 S CA 0.013 58.103 58.200 -0.182 0.000 0.914 395 S CB 0.091 63.151 63.200 -0.232 0.000 0.776 395 S HN 0.321 nan 8.310 nan 0.000 0.523 396 M N 1.537 121.018 119.600 -0.199 0.000 2.077 396 M HA -0.044 4.435 4.480 -0.000 0.000 0.261 396 M C 0.176 176.384 176.300 -0.153 0.000 1.070 396 M CA 1.577 56.773 55.300 -0.173 0.000 1.125 396 M CB -0.090 32.341 32.600 -0.281 0.000 1.339 396 M HN 0.102 nan 8.290 nan 0.000 0.409 397 E N -0.101 119.971 120.200 -0.214 0.000 2.452 397 E HA 0.026 4.376 4.350 -0.000 0.000 0.293 397 E C -0.904 175.490 176.600 -0.343 0.000 1.535 397 E CA 0.110 56.367 56.400 -0.239 0.000 1.816 397 E CB -0.322 29.214 29.700 -0.273 0.000 1.494 397 E HN 0.473 nan 8.360 nan 0.000 0.464 398 H N -0.609 118.379 119.070 -0.135 0.000 2.823 398 H HA 0.173 4.729 4.556 0.000 0.000 0.222 398 H C -2.541 172.735 175.328 -0.087 0.000 1.414 398 H CA -2.018 53.964 56.048 -0.109 0.000 1.289 398 H CB 0.326 30.011 29.762 -0.129 0.000 1.970 398 H HN 0.190 nan 8.280 nan 0.000 0.517 399 P HA -0.048 nan 4.420 nan 0.000 0.263 399 P C 1.228 178.540 177.300 0.019 0.000 1.168 399 P CA 1.917 65.013 63.100 -0.006 0.000 0.759 399 P CB 0.602 32.288 31.700 -0.023 0.000 0.782 400 G N 1.614 110.425 108.800 0.017 0.000 2.184 400 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.264 400 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.264 400 G C 0.033 174.981 174.900 0.081 0.000 0.975 400 G CA 0.267 45.395 45.100 0.046 0.000 0.642 400 G HN 0.584 nan 8.290 nan 0.000 0.536 401 K N -0.566 119.859 120.400 0.042 0.000 2.426 401 K HA 0.706 5.026 4.320 -0.000 0.000 0.251 401 K C -0.475 176.061 176.600 -0.107 0.000 0.941 401 K CA -0.910 55.398 56.287 0.035 0.000 0.808 401 K CB 2.006 34.527 32.500 0.036 0.000 1.265 401 K HN 0.067 nan 8.250 nan 0.000 0.432 402 L N 3.425 124.545 121.223 -0.172 0.000 2.280 402 L HA 0.352 4.692 4.340 -0.000 0.000 0.287 402 L C -0.571 176.067 176.870 -0.386 0.000 1.023 402 L CA -0.901 53.673 54.840 -0.442 0.000 0.819 402 L CB 1.012 42.563 42.059 -0.847 0.000 1.212 402 L HN 0.375 nan 8.230 nan 0.000 0.420 403 L N 3.626 124.598 121.223 -0.419 0.000 2.387 403 L HA 0.204 4.544 4.340 -0.000 0.000 0.267 403 L C 0.621 177.310 176.870 -0.302 0.000 1.197 403 L CA 0.376 55.008 54.840 -0.347 0.000 1.070 403 L CB -0.171 41.633 42.059 -0.425 0.000 1.349 403 L HN 0.391 nan 8.230 nan 0.000 0.422 404 F N 2.263 122.126 119.950 -0.146 0.000 2.134 404 F HA 0.067 4.595 4.527 0.001 0.000 0.299 404 F C 1.464 177.188 175.800 -0.127 0.000 1.097 404 F CA 1.074 59.007 58.000 -0.111 0.000 1.264 404 F CB -0.208 38.751 39.000 -0.068 0.000 1.001 404 F HN 0.517 nan 8.300 nan 0.000 0.479 405 A N -1.644 121.188 122.820 0.019 0.000 2.587 405 A HA 0.541 4.861 4.320 -0.000 0.000 0.293 405 A C -2.107 175.347 177.584 -0.218 0.000 1.087 405 A CA -1.126 50.829 52.037 -0.137 0.000 0.692 405 A CB 0.560 19.492 19.000 -0.113 0.000 1.291 405 A HN -0.147 nan 8.150 nan 0.000 0.407 406 P HA -0.111 nan 4.420 nan 0.000 0.223 406 P C 0.650 177.857 177.300 -0.155 0.000 1.144 406 P CA 1.572 64.498 63.100 -0.290 0.000 0.783 406 P CB 0.086 31.563 31.700 -0.372 0.000 0.771 407 N N -0.863 117.764 118.700 -0.122 0.000 2.214 407 N HA 0.072 4.811 4.740 -0.000 0.000 0.214 407 N C -0.263 175.263 175.510 0.026 0.000 1.132 407 N CA -0.073 52.997 53.050 0.032 0.000 0.856 407 N CB -0.022 38.582 38.487 0.196 0.000 1.020 407 N HN 0.064 nan 8.380 nan 0.000 0.509 408 L N 1.043 122.268 121.223 0.002 0.000 2.514 408 L HA 0.487 4.827 4.340 -0.000 0.000 0.257 408 L C -1.831 175.087 176.870 0.081 0.000 1.101 408 L CA -0.759 54.111 54.840 0.049 0.000 0.911 408 L CB 1.151 43.248 42.059 0.062 0.000 1.162 408 L HN 0.001 nan 8.230 nan 0.000 0.477 409 L N 4.482 125.731 121.223 0.043 0.000 2.305 409 L HA 0.660 5.000 4.340 -0.000 0.000 0.284 409 L C -1.339 175.591 176.870 0.100 0.000 1.013 409 L CA -0.233 54.617 54.840 0.017 0.000 0.819 409 L CB 1.469 43.480 42.059 -0.079 0.000 1.227 409 L HN 0.443 nan 8.230 nan 0.000 0.417 410 L N 4.367 125.708 121.223 0.196 0.000 2.341 410 L HA 0.500 4.839 4.340 -0.000 0.000 0.278 410 L C -0.640 176.430 176.870 0.333 0.000 1.005 410 L CA -1.003 54.007 54.840 0.284 0.000 0.818 410 L CB 1.904 44.248 42.059 0.475 0.000 1.259 410 L HN 0.622 nan 8.230 nan 0.000 0.418 411 D N 1.417 121.936 120.400 0.199 0.000 2.432 411 D HA 0.175 4.815 4.640 -0.000 0.000 0.258 411 D C 0.956 177.305 176.300 0.082 0.000 1.146 411 D CA -0.666 53.439 54.000 0.175 0.000 1.015 411 D CB 0.921 41.767 40.800 0.076 0.000 1.107 411 D HN 0.342 nan 8.370 nan 0.000 0.529 412 R N -0.441 120.104 120.500 0.074 0.000 2.096 412 R HA -0.223 4.116 4.340 -0.000 0.000 0.240 412 R C 1.730 177.827 176.300 -0.338 0.000 1.139 412 R CA 1.513 57.529 56.100 -0.139 0.000 0.952 412 R CB -0.357 29.947 30.300 0.007 0.000 0.854 412 R HN 0.490 nan 8.270 nan 0.000 0.436 413 N N 0.733 119.333 118.700 -0.166 0.000 2.334 413 N HA -0.191 4.548 4.740 -0.000 0.000 0.187 413 N C 1.054 176.456 175.510 -0.180 0.000 1.016 413 N CA 1.371 54.334 53.050 -0.145 0.000 0.879 413 N CB 0.055 38.498 38.487 -0.073 0.000 0.965 413 N HN 0.451 nan 8.380 nan 0.000 0.438 414 Q N -1.189 118.480 119.800 -0.218 0.000 2.403 414 Q HA 0.140 4.480 4.340 -0.000 0.000 0.203 414 Q C 0.652 176.526 176.000 -0.210 0.000 0.932 414 Q CA 0.095 55.805 55.803 -0.154 0.000 0.945 414 Q CB 0.318 29.026 28.738 -0.050 0.000 1.045 414 Q HN 0.207 nan 8.270 nan 0.000 0.511 415 G N 1.245 109.793 108.800 -0.420 0.000 3.541 415 G HA2 0.019 3.978 3.960 -0.000 0.000 0.253 415 G HA3 0.019 3.978 3.960 -0.000 0.000 0.253 415 G C 0.105 174.891 174.900 -0.190 0.000 1.017 415 G CA -0.109 44.804 45.100 -0.311 0.000 1.832 415 G HN -0.030 nan 8.290 nan 0.000 0.649 416 K N 0.496 120.818 120.400 -0.129 0.000 3.205 416 K HA 0.444 4.763 4.320 -0.000 0.000 0.202 416 K C 0.331 176.901 176.600 -0.051 0.000 1.160 416 K CA -0.286 55.950 56.287 -0.085 0.000 0.995 416 K CB 0.322 32.773 32.500 -0.082 0.000 1.041 416 K HN 0.233 nan 8.250 nan 0.000 0.507 417 S N -1.124 114.552 115.700 -0.040 0.000 3.294 417 S HA 0.020 4.490 4.470 -0.000 0.000 0.195 417 S C -0.527 174.072 174.600 -0.001 0.000 0.943 417 S CA -0.280 57.908 58.200 -0.019 0.000 1.266 417 S CB 0.431 63.618 63.200 -0.021 0.000 1.152 417 S HN 0.082 nan 8.310 nan 0.000 0.386 418 V N 4.695 124.608 119.914 -0.002 0.000 2.302 418 V HA 0.199 4.318 4.120 -0.000 0.000 0.244 418 V C 0.112 176.231 176.094 0.042 0.000 1.160 418 V CA 0.327 62.646 62.300 0.032 0.000 1.127 418 V CB -0.783 31.046 31.823 0.010 0.000 1.253 418 V HN 0.349 nan 8.190 nan 0.000 0.496 419 E N 3.007 123.249 120.200 0.069 0.000 2.452 419 E HA 0.357 4.707 4.350 -0.000 0.000 0.261 419 E C 1.323 178.019 176.600 0.160 0.000 0.987 419 E CA 0.788 57.234 56.400 0.078 0.000 0.926 419 E CB 0.644 30.383 29.700 0.066 0.000 0.934 419 E HN 0.773 nan 8.360 nan 0.000 0.452 420 G N 3.034 111.899 108.800 0.108 0.000 2.850 420 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.207 420 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.207 420 G C 0.994 175.891 174.900 -0.005 0.000 1.302 420 G CA 0.290 45.478 45.100 0.147 0.000 0.832 420 G HN 0.619 nan 8.290 nan 0.000 0.543 421 M N 1.660 121.162 119.600 -0.163 0.000 2.426 421 M HA 0.130 4.610 4.480 -0.000 0.000 0.261 421 M C 2.233 178.570 176.300 0.063 0.000 1.068 421 M CA 2.440 57.676 55.300 -0.106 0.000 1.066 421 M CB -0.106 32.443 32.600 -0.084 0.000 1.399 421 M HN 0.656 nan 8.290 nan 0.000 0.449 422 V N 0.687 120.622 119.914 0.035 0.000 2.324 422 V HA -0.313 3.807 4.120 -0.000 0.000 0.250 422 V C 1.917 178.063 176.094 0.085 0.000 1.060 422 V CA 2.588 64.912 62.300 0.041 0.000 1.042 422 V CB -0.427 31.393 31.823 -0.006 0.000 0.650 422 V HN 0.671 nan 8.190 nan 0.000 0.450 423 E N -0.393 119.847 120.200 0.066 0.000 2.038 423 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 423 E C 2.049 178.703 176.600 0.090 0.000 1.000 423 E CA 2.126 58.570 56.400 0.072 0.000 0.803 423 E CB -0.285 29.446 29.700 0.051 0.000 0.750 423 E HN 0.678 nan 8.360 nan 0.000 0.448 424 I N 0.190 120.801 120.570 0.068 0.000 2.226 424 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 424 I C 2.149 178.318 176.117 0.087 0.000 1.100 424 I CA 0.918 62.245 61.300 0.044 0.000 1.374 424 I CB -0.247 37.749 38.000 -0.008 0.000 1.057 424 I HN 0.075 nan 8.210 nan 0.000 0.413 425 F N 1.784 121.735 119.950 0.001 0.000 2.069 425 F HA -0.311 4.215 4.527 -0.002 0.000 0.298 425 F C 2.219 178.022 175.800 0.004 0.000 1.113 425 F CA 2.044 60.052 58.000 0.014 0.000 1.214 425 F CB -0.302 38.713 39.000 0.025 0.000 0.978 425 F HN 0.096 nan 8.300 nan 0.000 0.474 426 D N -0.416 120.155 120.400 0.284 0.000 2.178 426 D HA -0.183 4.457 4.640 -0.000 0.000 0.201 426 D C 2.365 178.719 176.300 0.089 0.000 0.980 426 D CA 1.285 55.387 54.000 0.170 0.000 0.842 426 D CB -0.299 40.578 40.800 0.127 0.000 0.948 426 D HN 0.329 nan 8.370 nan 0.000 0.472 427 M N -0.336 119.328 119.600 0.106 0.000 2.175 427 M HA -0.080 4.400 4.480 -0.000 0.000 0.264 427 M C 2.074 178.453 176.300 0.132 0.000 1.063 427 M CA 0.941 56.345 55.300 0.173 0.000 1.119 427 M CB -0.086 32.636 32.600 0.204 0.000 1.377 427 M HN 0.019 nan 8.290 nan 0.000 0.415 428 L N -0.195 121.021 121.223 -0.012 0.000 2.056 428 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 428 L C 2.314 179.091 176.870 -0.155 0.000 1.078 428 L CA 0.955 55.725 54.840 -0.117 0.000 0.749 428 L CB -0.613 41.297 42.059 -0.249 0.000 0.901 428 L HN 0.293 nan 8.230 nan 0.000 0.433 429 L N -0.263 120.871 121.223 -0.149 0.000 2.042 429 L HA -0.243 4.096 4.340 -0.000 0.000 0.210 429 L C 2.885 179.698 176.870 -0.095 0.000 1.076 429 L CA 1.329 56.100 54.840 -0.115 0.000 0.749 429 L CB -0.728 41.314 42.059 -0.029 0.000 0.893 429 L HN 0.274 nan 8.230 nan 0.000 0.432 430 A N -0.577 122.196 122.820 -0.079 0.000 1.902 430 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 430 A C 2.344 179.816 177.584 -0.185 0.000 1.181 430 A CA 2.284 54.252 52.037 -0.116 0.000 0.623 430 A CB -0.878 18.047 19.000 -0.124 0.000 0.818 430 A HN 0.414 nan 8.150 nan 0.000 0.443 431 T N -0.641 113.794 114.554 -0.199 0.000 2.746 431 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 431 T C 2.275 176.718 174.700 -0.428 0.000 1.039 431 T CA 1.667 63.569 62.100 -0.330 0.000 1.142 431 T CB -0.355 68.372 68.868 -0.235 0.000 0.866 431 T HN 0.508 nan 8.240 nan 0.000 0.444 432 S N 1.318 116.866 115.700 -0.253 0.000 2.348 432 S HA -0.163 4.307 4.470 -0.000 0.000 0.221 432 S C 2.458 177.005 174.600 -0.088 0.000 1.033 432 S CA 1.930 60.040 58.200 -0.150 0.000 1.010 432 S CB -0.684 62.440 63.200 -0.126 0.000 0.891 432 S HN 0.671 nan 8.310 nan 0.000 0.442 433 S N 1.590 117.234 115.700 -0.093 0.000 2.380 433 S HA -0.234 4.236 4.470 -0.000 0.000 0.229 433 S C 1.953 176.528 174.600 -0.042 0.000 1.043 433 S CA 1.706 59.871 58.200 -0.059 0.000 1.038 433 S CB -0.755 62.410 63.200 -0.059 0.000 0.872 433 S HN 0.537 nan 8.310 nan 0.000 0.456 434 R N 0.598 121.044 120.500 -0.090 0.000 2.081 434 R HA 0.057 4.397 4.340 -0.000 0.000 0.235 434 R C 1.847 178.210 176.300 0.106 0.000 1.131 434 R CA 1.651 57.722 56.100 -0.048 0.000 0.960 434 R CB -1.143 29.077 30.300 -0.134 0.000 0.856 434 R HN 0.474 nan 8.270 nan 0.000 0.436 435 F N 0.587 120.546 119.950 0.015 0.000 2.171 435 F HA 0.002 4.528 4.527 -0.001 0.000 0.300 435 F C 2.362 178.172 175.800 0.016 0.000 1.090 435 F CA 1.239 59.266 58.000 0.046 0.000 1.293 435 F CB -0.830 38.224 39.000 0.089 0.000 1.013 435 F HN 0.106 nan 8.300 nan 0.000 0.486 436 R N -0.146 120.449 120.500 0.158 0.000 2.080 436 R HA -0.180 4.160 4.340 -0.000 0.000 0.236 436 R C 2.262 178.588 176.300 0.043 0.000 1.137 436 R CA 1.654 57.785 56.100 0.052 0.000 0.943 436 R CB -0.116 30.184 30.300 -0.001 0.000 0.846 436 R HN 0.086 nan 8.270 nan 0.000 0.431 437 M N -0.343 119.283 119.600 0.044 0.000 2.159 437 M HA -0.175 4.305 4.480 -0.000 0.000 0.263 437 M C 2.174 178.502 176.300 0.046 0.000 1.063 437 M CA 1.647 56.966 55.300 0.031 0.000 1.110 437 M CB -0.513 32.099 32.600 0.021 0.000 1.374 437 M HN 0.288 nan 8.290 nan 0.000 0.411 438 M N -0.481 119.168 119.600 0.082 0.000 2.492 438 M HA -0.043 4.437 4.480 -0.000 0.000 0.262 438 M C 0.225 176.564 176.300 0.065 0.000 1.090 438 M CA 0.235 55.585 55.300 0.083 0.000 1.110 438 M CB -0.367 32.312 32.600 0.132 0.000 1.407 438 M HN 0.306 nan 8.290 nan 0.000 0.470 439 N N 1.722 120.461 118.700 0.064 0.000 2.746 439 N HA -0.156 4.583 4.740 -0.000 0.000 0.250 439 N C -0.910 174.635 175.510 0.059 0.000 1.055 439 N CA 0.135 53.212 53.050 0.045 0.000 0.699 439 N CB -1.280 37.222 38.487 0.024 0.000 0.919 439 N HN 0.276 nan 8.380 nan 0.000 0.548 440 L N 1.112 122.386 121.223 0.084 0.000 2.534 440 L HA 0.119 4.459 4.340 -0.000 0.000 0.271 440 L C 0.523 177.494 176.870 0.169 0.000 1.178 440 L CA 0.601 55.480 54.840 0.064 0.000 0.907 440 L CB 0.475 42.492 42.059 -0.070 0.000 1.164 440 L HN 0.172 nan 8.230 nan 0.000 0.482 441 Q N 3.596 123.453 119.800 0.095 0.000 2.260 441 Q HA 0.245 4.584 4.340 -0.000 0.000 0.242 441 Q C 1.113 177.136 176.000 0.039 0.000 0.932 441 Q CA 0.473 56.348 55.803 0.120 0.000 0.891 441 Q CB 1.254 30.018 28.738 0.044 0.000 1.222 441 Q HN 0.876 nan 8.270 nan 0.000 0.453 442 G N 1.800 110.648 108.800 0.080 0.000 2.442 442 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.219 442 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.219 442 G C 1.005 175.834 174.900 -0.119 0.000 1.141 442 G CA 0.813 45.813 45.100 -0.166 0.000 0.763 442 G HN 0.559 nan 8.290 nan 0.000 0.554 443 E N 0.437 120.606 120.200 -0.052 0.000 2.106 443 E HA -0.015 4.334 4.350 -0.000 0.000 0.192 443 E C 2.428 178.976 176.600 -0.087 0.000 0.984 443 E CA 1.076 57.443 56.400 -0.055 0.000 0.806 443 E CB -0.087 29.595 29.700 -0.030 0.000 0.750 443 E HN 0.590 nan 8.360 nan 0.000 0.458 444 E N -0.260 119.886 120.200 -0.090 0.000 2.046 444 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 444 E C 1.830 178.328 176.600 -0.169 0.000 0.982 444 E CA 0.790 57.127 56.400 -0.105 0.000 0.800 444 E CB -0.213 29.437 29.700 -0.082 0.000 0.756 444 E HN 0.250 nan 8.360 nan 0.000 0.449 445 F N 1.819 121.521 119.950 -0.413 0.000 2.120 445 F HA -0.233 4.293 4.527 -0.002 0.000 0.300 445 F C 2.149 177.708 175.800 -0.402 0.000 1.095 445 F CA 1.608 59.273 58.000 -0.559 0.000 1.249 445 F CB -0.357 37.983 39.000 -1.100 0.000 0.995 445 F HN -0.071 nan 8.300 nan 0.000 0.480 446 V N -1.962 117.586 119.914 -0.609 0.000 2.719 446 V HA -0.154 3.965 4.120 -0.000 0.000 0.252 446 V C 2.328 178.230 176.094 -0.320 0.000 1.065 446 V CA 1.442 63.395 62.300 -0.579 0.000 1.086 446 V CB -1.610 30.059 31.823 -0.257 0.000 0.700 446 V HN 0.518 nan 8.190 nan 0.000 0.467 447 C N 0.455 119.617 119.300 -0.229 0.000 2.432 447 C HA -0.018 4.442 4.460 -0.000 0.000 0.277 447 C C 2.720 177.621 174.990 -0.149 0.000 1.249 447 C CA 1.476 60.411 59.018 -0.139 0.000 1.725 447 C CB -1.188 26.495 27.740 -0.094 0.000 2.028 447 C HN 0.616 nan 8.230 nan 0.000 0.477 448 L N 0.455 121.558 121.223 -0.200 0.000 2.141 448 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 448 L C 2.581 179.359 176.870 -0.152 0.000 1.094 448 L CA 1.428 56.184 54.840 -0.139 0.000 0.763 448 L CB -0.594 41.404 42.059 -0.101 0.000 0.908 448 L HN 0.399 nan 8.230 nan 0.000 0.437 449 K N -0.455 119.763 120.400 -0.303 0.000 2.155 449 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 449 K C 2.215 178.840 176.600 0.042 0.000 1.052 449 K CA 1.043 57.186 56.287 -0.240 0.000 0.948 449 K CB 0.149 32.305 32.500 -0.573 0.000 0.728 449 K HN 0.085 nan 8.250 nan 0.000 0.448 450 S N 0.739 116.463 115.700 0.040 0.000 2.406 450 S HA -0.006 4.464 4.470 -0.000 0.000 0.228 450 S C 1.717 176.315 174.600 -0.002 0.000 1.020 450 S CA 0.769 59.001 58.200 0.052 0.000 0.965 450 S CB -0.080 63.102 63.200 -0.030 0.000 0.798 450 S HN 0.255 nan 8.310 nan 0.000 0.488 451 I N 1.151 121.710 120.570 -0.019 0.000 2.252 451 I HA -0.146 4.023 4.170 -0.000 0.000 0.245 451 I C 1.916 178.029 176.117 -0.006 0.000 1.102 451 I CA 1.002 62.291 61.300 -0.020 0.000 1.385 451 I CB -0.320 37.670 38.000 -0.016 0.000 1.064 451 I HN 0.255 nan 8.210 nan 0.000 0.414 452 I N 0.283 120.857 120.570 0.007 0.000 2.127 452 I HA -0.331 3.839 4.170 -0.000 0.000 0.241 452 I C 2.582 178.712 176.117 0.023 0.000 1.075 452 I CA 1.353 62.660 61.300 0.012 0.000 1.334 452 I CB -0.389 37.615 38.000 0.007 0.000 1.040 452 I HN 0.227 nan 8.210 nan 0.000 0.405 453 L N 0.745 122.008 121.223 0.067 0.000 2.043 453 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 453 L C 2.251 179.148 176.870 0.045 0.000 1.075 453 L CA 1.973 56.848 54.840 0.059 0.000 0.752 453 L CB -0.390 41.672 42.059 0.005 0.000 0.891 453 L HN 0.166 nan 8.230 nan 0.000 0.432 454 L N -1.102 120.128 121.223 0.013 0.000 2.270 454 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 454 L C 2.004 178.838 176.870 -0.059 0.000 1.104 454 L CA 1.082 55.920 54.840 -0.003 0.000 0.804 454 L CB -0.413 41.617 42.059 -0.049 0.000 0.937 454 L HN 0.403 nan 8.230 nan 0.000 0.450 455 N N -1.024 117.639 118.700 -0.062 0.000 2.482 455 N HA -0.061 4.678 4.740 -0.000 0.000 0.179 455 N C 1.854 177.322 175.510 -0.069 0.000 1.039 455 N CA 0.594 53.587 53.050 -0.096 0.000 0.884 455 N CB 0.319 38.783 38.487 -0.037 0.000 1.113 455 N HN -0.091 nan 8.380 nan 0.000 0.440 456 S N -1.078 114.596 115.700 -0.042 0.000 2.383 456 S HA -0.037 4.432 4.470 -0.000 0.000 0.229 456 S C 1.555 176.116 174.600 -0.065 0.000 1.030 456 S CA 1.392 59.569 58.200 -0.038 0.000 1.002 456 S CB -0.481 62.685 63.200 -0.056 0.000 0.829 456 S HN 0.591 nan 8.310 nan 0.000 0.467 457 G N -0.279 108.443 108.800 -0.130 0.000 3.159 457 G HA2 0.157 4.116 3.960 -0.000 0.000 0.232 457 G HA3 0.157 4.116 3.960 -0.000 0.000 0.232 457 G C 1.058 175.837 174.900 -0.201 0.000 1.116 457 G CA -0.020 44.948 45.100 -0.220 0.000 0.767 457 G HN 0.360 nan 8.290 nan 0.000 0.547 458 V N 0.035 119.852 119.914 -0.162 0.000 2.515 458 V HA -0.049 4.071 4.120 -0.000 0.000 0.250 458 V C 1.765 177.809 176.094 -0.084 0.000 1.058 458 V CA 1.218 63.451 62.300 -0.112 0.000 1.064 458 V CB -0.386 31.226 31.823 -0.352 0.000 0.675 458 V HN 0.465 nan 8.190 nan 0.000 0.461 459 Y N 0.663 121.051 120.300 0.145 0.000 2.471 459 Y HA 0.177 4.726 4.550 -0.001 0.000 0.286 459 Y C 1.854 177.824 175.900 0.117 0.000 1.188 459 Y CA 0.697 58.887 58.100 0.150 0.000 1.286 459 Y CB -0.402 38.125 38.460 0.112 0.000 1.072 459 Y HN 0.483 nan 8.280 nan 0.000 0.517 460 T N -4.261 110.398 114.554 0.174 0.000 3.231 460 T HA 0.257 4.606 4.350 -0.000 0.000 0.292 460 T C 0.160 174.856 174.700 -0.007 0.000 1.001 460 T CA -0.241 61.942 62.100 0.137 0.000 0.920 460 T CB -0.676 68.290 68.868 0.163 0.000 1.140 460 T HN -0.164 nan 8.240 nan 0.000 0.525 465 T N -0.393 114.152 114.554 -0.014 0.000 2.724 465 T HA 0.414 4.763 4.350 -0.000 0.000 0.324 465 T C 1.331 176.018 174.700 -0.022 0.000 1.071 465 T CA -0.335 61.754 62.100 -0.018 0.000 1.061 465 T CB 0.532 69.385 68.868 -0.026 0.000 0.990 465 T HN 0.258 nan 8.240 nan 0.000 0.543 466 L N 0.774 121.985 121.223 -0.020 0.000 1.970 466 L HA -0.038 4.301 4.340 -0.000 0.000 0.212 466 L C 3.003 179.855 176.870 -0.030 0.000 1.071 466 L CA 1.951 56.778 54.840 -0.020 0.000 0.751 466 L CB -0.509 41.540 42.059 -0.017 0.000 0.889 466 L HN 0.906 nan 8.230 nan 0.000 0.432 467 K N -1.046 119.332 120.400 -0.037 0.000 2.152 467 K HA -0.219 4.101 4.320 -0.000 0.000 0.206 467 K C 2.261 178.822 176.600 -0.065 0.000 1.048 467 K CA 1.539 57.797 56.287 -0.047 0.000 0.933 467 K CB -0.167 32.304 32.500 -0.049 0.000 0.721 467 K HN 0.344 nan 8.250 nan 0.000 0.447 468 S N 1.043 116.701 115.700 -0.071 0.000 2.368 468 S HA -0.165 4.304 4.470 -0.000 0.000 0.226 468 S C 1.881 176.411 174.600 -0.116 0.000 1.044 468 S CA 1.510 59.646 58.200 -0.106 0.000 1.062 468 S CB -0.256 62.895 63.200 -0.082 0.000 0.931 468 S HN 0.379 nan 8.310 nan 0.000 0.440 469 L N 0.819 122.004 121.223 -0.063 0.000 2.131 469 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 469 L C 2.552 179.402 176.870 -0.034 0.000 1.092 469 L CA 1.362 56.180 54.840 -0.037 0.000 0.759 469 L CB -0.429 41.623 42.059 -0.012 0.000 0.903 469 L HN 0.399 nan 8.230 nan 0.000 0.435 470 E N -0.509 119.668 120.200 -0.040 0.000 2.150 470 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 470 E C 2.015 178.599 176.600 -0.027 0.000 0.985 470 E CA 0.726 57.109 56.400 -0.028 0.000 0.814 470 E CB 0.121 29.801 29.700 -0.033 0.000 0.752 470 E HN 0.392 nan 8.360 nan 0.000 0.466 471 E N 0.722 120.877 120.200 -0.075 0.000 2.204 471 E HA -0.162 4.187 4.350 -0.000 0.000 0.194 471 E C 1.786 178.325 176.600 -0.102 0.000 0.989 471 E CA 0.646 56.990 56.400 -0.093 0.000 0.824 471 E CB -0.032 29.560 29.700 -0.179 0.000 0.756 471 E HN 0.196 nan 8.360 nan 0.000 0.477 472 K N 0.987 121.319 120.400 -0.113 0.000 2.062 472 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 472 K C 1.421 178.109 176.600 0.146 0.000 1.051 472 K CA 1.219 57.499 56.287 -0.011 0.000 0.941 472 K CB 0.124 32.641 32.500 0.028 0.000 0.719 472 K HN -0.086 nan 8.250 nan 0.000 0.440 473 D N 0.060 120.522 120.400 0.105 0.000 2.133 473 D HA -0.226 4.414 4.640 -0.000 0.000 0.195 473 D C 1.833 178.236 176.300 0.173 0.000 0.997 473 D CA 1.166 55.240 54.000 0.124 0.000 0.840 473 D CB -0.406 40.428 40.800 0.056 0.000 0.947 473 D HN 0.479 nan 8.370 nan 0.000 0.452 474 H N 0.460 119.545 119.070 0.025 0.000 2.353 474 H HA -0.083 4.472 4.556 -0.001 0.000 0.300 474 H C 2.412 177.752 175.328 0.020 0.000 1.090 474 H CA 0.835 56.890 56.048 0.011 0.000 1.327 474 H CB -0.031 29.718 29.762 -0.023 0.000 1.383 474 H HN 0.071 nan 8.280 nan 0.000 0.508 475 I N 0.652 121.153 120.570 -0.114 0.000 2.151 475 I HA -0.360 3.810 4.170 -0.000 0.000 0.243 475 I C 2.492 178.517 176.117 -0.155 0.000 1.080 475 I CA 1.486 62.674 61.300 -0.186 0.000 1.339 475 I CB -0.486 37.446 38.000 -0.114 0.000 1.039 475 I HN 0.438 nan 8.210 nan 0.000 0.409 476 H N 0.517 119.561 119.070 -0.044 0.000 2.456 476 H HA -0.045 4.511 4.556 -0.000 0.000 0.296 476 H C 2.305 177.632 175.328 -0.001 0.000 1.079 476 H CA 0.909 56.950 56.048 -0.012 0.000 1.322 476 H CB 0.023 29.795 29.762 0.016 0.000 1.388 476 H HN 0.284 nan 8.280 nan 0.000 0.538 477 R N 0.448 121.015 120.500 0.111 0.000 2.073 477 R HA -0.053 4.286 4.340 -0.000 0.000 0.229 477 R C 2.457 178.775 176.300 0.030 0.000 1.120 477 R CA 0.536 56.690 56.100 0.090 0.000 0.967 477 R CB -0.773 29.619 30.300 0.152 0.000 0.862 477 R HN 0.167 nan 8.270 nan 0.000 0.436 478 V N 1.637 121.518 119.914 -0.054 0.000 2.427 478 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 478 V C 2.486 178.549 176.094 -0.052 0.000 1.051 478 V CA 1.370 63.620 62.300 -0.083 0.000 1.048 478 V CB -0.463 31.247 31.823 -0.190 0.000 0.666 478 V HN 0.176 nan 8.190 nan 0.000 0.456 479 L N -0.341 120.849 121.223 -0.054 0.000 2.056 479 L HA -0.137 4.202 4.340 -0.000 0.000 0.207 479 L C 2.408 179.280 176.870 0.004 0.000 1.078 479 L CA 1.393 56.210 54.840 -0.039 0.000 0.749 479 L CB -0.670 41.347 42.059 -0.070 0.000 0.901 479 L HN 0.318 nan 8.230 nan 0.000 0.433 480 D N 0.046 120.464 120.400 0.030 0.000 2.123 480 D HA -0.217 4.422 4.640 -0.000 0.000 0.196 480 D C 2.092 178.409 176.300 0.028 0.000 0.992 480 D CA 1.157 55.183 54.000 0.044 0.000 0.833 480 D CB -0.048 40.788 40.800 0.059 0.000 0.954 480 D HN 0.017 nan 8.370 nan 0.000 0.455 481 K N 0.729 121.139 120.400 0.017 0.000 2.097 481 K HA -0.006 4.314 4.320 -0.000 0.000 0.205 481 K C 2.023 178.625 176.600 0.004 0.000 1.050 481 K CA 0.558 56.850 56.287 0.009 0.000 0.938 481 K CB -0.434 32.069 32.500 0.005 0.000 0.718 481 K HN 0.168 nan 8.250 nan 0.000 0.442 482 I N -0.078 120.490 120.570 -0.004 0.000 2.439 482 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 482 I C 1.805 177.926 176.117 0.007 0.000 1.139 482 I CA 1.172 62.468 61.300 -0.007 0.000 1.438 482 I CB -0.364 37.621 38.000 -0.023 0.000 1.085 482 I HN 0.078 nan 8.210 nan 0.000 0.427 483 T N 0.194 114.759 114.554 0.018 0.000 2.746 483 T HA -0.173 4.176 4.350 -0.000 0.000 0.267 483 T C 1.519 176.241 174.700 0.036 0.000 1.039 483 T CA 1.586 63.705 62.100 0.031 0.000 1.142 483 T CB -0.314 68.581 68.868 0.045 0.000 0.866 483 T HN 0.311 nan 8.240 nan 0.000 0.444 484 D N 1.047 121.468 120.400 0.035 0.000 2.123 484 D HA -0.078 4.561 4.640 -0.000 0.000 0.196 484 D C 2.314 178.649 176.300 0.058 0.000 0.992 484 D CA 1.288 55.312 54.000 0.039 0.000 0.833 484 D CB -0.643 40.170 40.800 0.020 0.000 0.954 484 D HN 0.351 nan 8.370 nan 0.000 0.455 485 T N 1.145 115.728 114.554 0.049 0.000 2.746 485 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 485 T C 2.253 176.998 174.700 0.074 0.000 1.039 485 T CA 0.501 62.647 62.100 0.076 0.000 1.142 485 T CB -0.279 68.613 68.868 0.040 0.000 0.866 485 T HN 0.121 nan 8.240 nan 0.000 0.444 486 L N 0.320 121.562 121.223 0.033 0.000 2.093 486 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 486 L C 2.459 179.335 176.870 0.009 0.000 1.085 486 L CA 0.841 55.686 54.840 0.008 0.000 0.755 486 L CB -0.391 41.668 42.059 0.000 0.000 0.904 486 L HN 0.248 nan 8.230 nan 0.000 0.435 487 I N -0.764 119.823 120.570 0.028 0.000 2.252 487 I HA -0.285 3.884 4.170 -0.000 0.000 0.245 487 I C 2.524 178.663 176.117 0.036 0.000 1.102 487 I CA 1.414 62.721 61.300 0.012 0.000 1.385 487 I CB -1.099 36.911 38.000 0.016 0.000 1.064 487 I HN 0.367 nan 8.210 nan 0.000 0.414 488 H N 1.721 120.779 119.070 -0.021 0.000 2.319 488 H HA -0.153 4.403 4.556 -0.001 0.000 0.299 488 H C 2.153 177.470 175.328 -0.018 0.000 1.092 488 H CA 1.829 57.867 56.048 -0.017 0.000 1.302 488 H CB -0.470 29.285 29.762 -0.011 0.000 1.373 488 H HN 0.212 nan 8.280 nan 0.000 0.497 489 L N -0.660 120.451 121.223 -0.187 0.000 2.191 489 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 489 L C 2.571 179.351 176.870 -0.150 0.000 1.103 489 L CA 1.371 56.079 54.840 -0.219 0.000 0.769 489 L CB -0.329 41.669 42.059 -0.102 0.000 0.908 489 L HN 0.390 nan 8.230 nan 0.000 0.438 490 M N -1.291 118.250 119.600 -0.099 0.000 2.248 490 M HA -0.052 4.428 4.480 -0.000 0.000 0.265 490 M C 2.540 178.792 176.300 -0.080 0.000 1.079 490 M CA 1.377 56.631 55.300 -0.076 0.000 1.150 490 M CB -0.329 32.234 32.600 -0.061 0.000 1.366 490 M HN 0.265 nan 8.290 nan 0.000 0.433 491 A N 0.665 123.438 122.820 -0.078 0.000 1.877 491 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 491 A C 2.129 179.667 177.584 -0.076 0.000 1.186 491 A CA 1.836 53.839 52.037 -0.057 0.000 0.620 491 A CB -0.670 18.324 19.000 -0.009 0.000 0.822 491 A HN 0.375 nan 8.150 nan 0.000 0.443 492 K N -0.590 119.722 120.400 -0.148 0.000 2.059 492 K HA -0.201 4.118 4.320 -0.000 0.000 0.212 492 K C 1.943 178.488 176.600 -0.092 0.000 1.050 492 K CA 1.429 57.625 56.287 -0.152 0.000 0.927 492 K CB -0.319 32.013 32.500 -0.280 0.000 0.714 492 K HN 0.449 nan 8.250 nan 0.000 0.447 493 A N -0.176 122.592 122.820 -0.086 0.000 2.239 493 A HA 0.093 4.413 4.320 -0.000 0.000 0.209 493 A C 1.198 178.759 177.584 -0.039 0.000 1.171 493 A CA 1.123 53.128 52.037 -0.054 0.000 0.768 493 A CB -0.408 18.563 19.000 -0.048 0.000 0.790 493 A HN 0.550 nan 8.150 nan 0.000 0.478 494 G N -1.804 106.973 108.800 -0.040 0.000 2.137 494 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.237 494 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.237 494 G C -0.155 174.730 174.900 -0.025 0.000 1.002 494 G CA 0.096 45.179 45.100 -0.027 0.000 0.702 494 G HN 0.303 nan 8.290 nan 0.000 0.515 495 L N 1.793 122.996 121.223 -0.033 0.000 2.439 495 L HA 0.511 4.851 4.340 -0.000 0.000 0.269 495 L C 1.793 178.642 176.870 -0.035 0.000 1.179 495 L CA 0.381 55.202 54.840 -0.032 0.000 0.828 495 L CB 0.482 42.516 42.059 -0.041 0.000 1.106 495 L HN 0.514 nan 8.230 nan 0.000 0.467 496 T N -0.155 114.383 114.554 -0.026 0.000 2.748 496 T HA 0.168 4.518 4.350 -0.000 0.000 0.304 496 T C 1.513 176.184 174.700 -0.047 0.000 1.041 496 T CA -0.394 61.694 62.100 -0.020 0.000 1.033 496 T CB 0.342 69.210 68.868 -0.000 0.000 0.995 496 T HN 0.444 nan 8.240 nan 0.000 0.536 497 L N 0.378 121.583 121.223 -0.031 0.000 2.131 497 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 497 L C 3.231 180.057 176.870 -0.073 0.000 1.092 497 L CA 1.498 56.293 54.840 -0.076 0.000 0.759 497 L CB -0.497 41.593 42.059 0.053 0.000 0.903 497 L HN 0.840 nan 8.230 nan 0.000 0.435 498 Q N -0.341 119.497 119.800 0.063 0.000 2.049 498 Q HA -0.230 4.109 4.340 -0.000 0.000 0.198 498 Q C 2.205 178.245 176.000 0.067 0.000 0.971 498 Q CA 1.391 57.280 55.803 0.143 0.000 0.833 498 Q CB 0.046 28.841 28.738 0.095 0.000 0.896 498 Q HN 0.521 nan 8.270 nan 0.000 0.434 499 Q N 0.014 119.820 119.800 0.009 0.000 2.135 499 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 499 Q C 2.121 178.098 176.000 -0.040 0.000 0.981 499 Q CA 1.563 57.363 55.803 -0.005 0.000 0.856 499 Q CB 0.002 28.733 28.738 -0.011 0.000 0.902 499 Q HN 0.440 nan 8.270 nan 0.000 0.425 500 Q N -0.493 119.234 119.800 -0.122 0.000 2.061 500 Q HA -0.228 4.111 4.340 -0.000 0.000 0.204 500 Q C 1.736 177.636 176.000 -0.166 0.000 0.984 500 Q CA 1.841 57.530 55.803 -0.189 0.000 0.846 500 Q CB -0.067 28.477 28.738 -0.324 0.000 0.902 500 Q HN 0.595 nan 8.270 nan 0.000 0.421 501 H N -0.581 118.501 119.070 0.020 0.000 2.357 501 H HA -0.077 4.478 4.556 -0.001 0.000 0.301 501 H C 2.147 177.489 175.328 0.024 0.000 1.082 501 H CA 1.249 57.311 56.048 0.023 0.000 1.342 501 H CB 0.148 29.923 29.762 0.021 0.000 1.389 501 H HN 0.265 nan 8.280 nan 0.000 0.511 502 Q N 0.282 120.155 119.800 0.122 0.000 2.079 502 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 502 Q C 2.345 178.380 176.000 0.059 0.000 0.974 502 Q CA 1.058 56.910 55.803 0.081 0.000 0.840 502 Q CB 0.025 28.799 28.738 0.061 0.000 0.898 502 Q HN 0.370 nan 8.270 nan 0.000 0.430 503 R N 0.527 121.051 120.500 0.040 0.000 2.073 503 R HA -0.133 4.206 4.340 -0.000 0.000 0.229 503 R C 2.296 178.621 176.300 0.043 0.000 1.120 503 R CA 0.799 56.920 56.100 0.035 0.000 0.967 503 R CB -0.220 30.089 30.300 0.014 0.000 0.862 503 R HN 0.210 nan 8.270 nan 0.000 0.436 504 L N 0.790 122.036 121.223 0.039 0.000 2.042 504 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 504 L C 2.212 179.120 176.870 0.064 0.000 1.076 504 L CA 2.304 57.172 54.840 0.047 0.000 0.749 504 L CB -0.594 41.496 42.059 0.053 0.000 0.893 504 L HN 0.239 nan 8.230 nan 0.000 0.432 505 A N -1.256 121.607 122.820 0.072 0.000 1.898 505 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 505 A C 2.188 179.812 177.584 0.067 0.000 1.181 505 A CA 1.612 53.690 52.037 0.070 0.000 0.620 505 A CB -0.565 18.476 19.000 0.068 0.000 0.819 505 A HN 0.655 nan 8.150 nan 0.000 0.442 506 Q N -0.363 119.477 119.800 0.066 0.000 2.096 506 Q HA -0.110 4.229 4.340 -0.000 0.000 0.204 506 Q C 2.036 178.095 176.000 0.099 0.000 0.982 506 Q CA 1.553 57.399 55.803 0.072 0.000 0.850 506 Q CB -0.329 28.450 28.738 0.069 0.000 0.901 506 Q HN 0.681 nan 8.270 nan 0.000 0.422 507 L N -0.047 121.238 121.223 0.103 0.000 2.072 507 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 507 L C 2.187 179.132 176.870 0.126 0.000 1.079 507 L CA 0.826 55.747 54.840 0.134 0.000 0.752 507 L CB -0.312 41.798 42.059 0.084 0.000 0.906 507 L HN 0.258 nan 8.230 nan 0.000 0.436 508 L N -0.628 120.650 121.223 0.092 0.000 2.201 508 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 508 L C 2.402 179.324 176.870 0.086 0.000 1.105 508 L CA 0.824 55.714 54.840 0.084 0.000 0.775 508 L CB -0.304 41.799 42.059 0.072 0.000 0.913 508 L HN 0.287 nan 8.230 nan 0.000 0.440 509 L N -0.523 120.749 121.223 0.082 0.000 2.156 509 L HA -0.151 4.188 4.340 -0.000 0.000 0.208 509 L C 2.422 179.341 176.870 0.082 0.000 1.095 509 L CA 0.981 55.863 54.840 0.070 0.000 0.770 509 L CB -0.208 41.883 42.059 0.052 0.000 0.914 509 L HN 0.207 nan 8.230 nan 0.000 0.439 510 I N -0.079 120.553 120.570 0.103 0.000 2.335 510 I HA -0.327 3.843 4.170 -0.000 0.000 0.251 510 I C 2.291 178.488 176.117 0.133 0.000 1.129 510 I CA 1.264 62.631 61.300 0.112 0.000 1.402 510 I CB -0.161 37.935 38.000 0.161 0.000 1.069 510 I HN 0.246 nan 8.210 nan 0.000 0.424 511 L N -0.464 120.835 121.223 0.127 0.000 2.191 511 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 511 L C 2.606 179.523 176.870 0.078 0.000 1.103 511 L CA 0.826 55.726 54.840 0.100 0.000 0.769 511 L CB -0.592 41.518 42.059 0.085 0.000 0.908 511 L HN 0.177 nan 8.230 nan 0.000 0.438 512 S N -1.357 114.393 115.700 0.083 0.000 2.359 512 S HA -0.248 4.222 4.470 -0.000 0.000 0.224 512 S C 1.988 176.640 174.600 0.087 0.000 1.035 512 S CA 1.173 59.418 58.200 0.074 0.000 1.018 512 S CB -0.435 62.803 63.200 0.063 0.000 0.876 512 S HN 0.517 nan 8.310 nan 0.000 0.448 513 H N 0.666 119.745 119.070 0.016 0.000 2.389 513 H HA 0.061 4.618 4.556 0.001 0.000 0.299 513 H C 2.021 177.373 175.328 0.040 0.000 1.081 513 H CA 1.272 57.331 56.048 0.019 0.000 1.345 513 H CB -0.161 29.584 29.762 -0.028 0.000 1.393 513 H HN 0.356 nan 8.280 nan 0.000 0.520 514 I N 0.386 120.940 120.570 -0.026 0.000 2.315 514 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 514 I C 2.831 178.883 176.117 -0.108 0.000 1.117 514 I CA 0.816 62.065 61.300 -0.085 0.000 1.404 514 I CB -0.160 37.842 38.000 0.003 0.000 1.071 514 I HN 0.111 nan 8.210 nan 0.000 0.419 515 R N 0.569 121.037 120.500 -0.052 0.000 2.080 515 R HA -0.262 4.077 4.340 -0.000 0.000 0.236 515 R C 2.385 178.647 176.300 -0.063 0.000 1.137 515 R CA 1.940 58.010 56.100 -0.050 0.000 0.943 515 R CB -0.770 29.529 30.300 -0.001 0.000 0.846 515 R HN 0.342 nan 8.270 nan 0.000 0.431 516 H N -0.280 118.703 119.070 -0.144 0.000 2.321 516 H HA -0.157 4.400 4.556 0.001 0.000 0.295 516 H C 1.892 177.100 175.328 -0.200 0.000 1.102 516 H CA 2.775 58.729 56.048 -0.156 0.000 1.266 516 H CB -0.164 29.498 29.762 -0.166 0.000 1.363 516 H HN 0.201 nan 8.280 nan 0.000 0.492 517 M N -1.076 118.352 119.600 -0.286 0.000 2.117 517 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 517 M C 2.668 178.828 176.300 -0.233 0.000 1.065 517 M CA 1.792 56.918 55.300 -0.289 0.000 1.114 517 M CB -0.292 32.133 32.600 -0.292 0.000 1.361 517 M HN 0.358 nan 8.290 nan 0.000 0.408 518 S N 0.569 116.138 115.700 -0.218 0.000 2.368 518 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 518 S C 1.381 175.854 174.600 -0.211 0.000 1.030 518 S CA 1.815 59.875 58.200 -0.232 0.000 0.999 518 S CB -0.463 62.584 63.200 -0.256 0.000 0.844 518 S HN 0.552 nan 8.310 nan 0.000 0.459 519 N N 0.340 118.924 118.700 -0.194 0.000 2.216 519 N HA 0.014 4.754 4.740 -0.000 0.000 0.183 519 N C 1.866 177.284 175.510 -0.154 0.000 1.017 519 N CA 0.822 53.778 53.050 -0.156 0.000 0.861 519 N CB -0.010 38.398 38.487 -0.132 0.000 0.986 519 N HN 0.277 nan 8.380 nan 0.000 0.428 520 K N 0.657 120.923 120.400 -0.224 0.000 2.097 520 K HA -0.042 4.277 4.320 -0.000 0.000 0.206 520 K C 2.102 178.654 176.600 -0.080 0.000 1.049 520 K CA 0.954 57.140 56.287 -0.169 0.000 0.933 520 K CB -0.434 31.921 32.500 -0.242 0.000 0.717 520 K HN 0.247 nan 8.250 nan 0.000 0.442 521 G N 1.153 109.890 108.800 -0.104 0.000 2.402 521 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 521 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 521 G C 1.518 176.412 174.900 -0.009 0.000 1.162 521 G CA 0.366 45.429 45.100 -0.062 0.000 0.777 521 G HN 0.089 nan 8.290 nan 0.000 0.539 522 M N 0.643 120.209 119.600 -0.056 0.000 2.159 522 M HA 0.004 4.484 4.480 -0.000 0.000 0.263 522 M C 2.318 178.638 176.300 0.034 0.000 1.063 522 M CA 1.016 56.310 55.300 -0.011 0.000 1.110 522 M CB -1.041 31.530 32.600 -0.048 0.000 1.374 522 M HN 0.363 nan 8.290 nan 0.000 0.411 523 E N -1.035 119.176 120.200 0.020 0.000 2.110 523 E HA -0.216 4.133 4.350 -0.000 0.000 0.193 523 E C 2.023 178.657 176.600 0.057 0.000 0.988 523 E CA 0.893 57.310 56.400 0.028 0.000 0.804 523 E CB -0.242 29.465 29.700 0.012 0.000 0.745 523 E HN 0.504 nan 8.360 nan 0.000 0.458 524 H N 0.219 119.285 119.070 -0.006 0.000 2.547 524 H HA 0.102 4.657 4.556 -0.001 0.000 0.272 524 H C 0.685 176.027 175.328 0.024 0.000 0.989 524 H CA 0.416 56.469 56.048 0.008 0.000 1.214 524 H CB 0.192 29.959 29.762 0.008 0.000 1.389 524 H HN 0.040 nan 8.280 nan 0.000 0.577 536 L N -0.422 120.840 121.223 0.066 0.000 2.201 536 L HA 0.009 4.348 4.340 -0.000 0.000 0.212 536 L C 1.986 178.884 176.870 0.046 0.000 1.105 536 L CA 1.744 56.597 54.840 0.021 0.000 0.775 536 L CB -0.904 41.171 42.059 0.027 0.000 0.913 536 L HN 0.535 nan 8.230 nan 0.000 0.440 537 Y N 0.465 120.766 120.300 0.002 0.000 2.097 537 Y HA -0.304 4.242 4.550 -0.006 0.000 0.282 537 Y C 2.298 178.187 175.900 -0.018 0.000 1.152 537 Y CA 2.179 60.283 58.100 0.006 0.000 1.136 537 Y CB -0.141 38.336 38.460 0.027 0.000 0.975 537 Y HN 0.301 nan 8.280 nan 0.000 0.498 538 D N -0.012 120.501 120.400 0.187 0.000 2.104 538 D HA -0.227 4.413 4.640 -0.000 0.000 0.194 538 D C 2.190 178.493 176.300 0.004 0.000 0.994 538 D CA 1.486 55.542 54.000 0.093 0.000 0.830 538 D CB -0.730 40.111 40.800 0.069 0.000 0.959 538 D HN 0.348 nan 8.370 nan 0.000 0.452 539 L N 0.204 121.414 121.223 -0.021 0.000 2.012 539 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 539 L C 2.303 179.119 176.870 -0.089 0.000 1.073 539 L CA 1.246 56.049 54.840 -0.061 0.000 0.748 539 L CB -0.207 41.800 42.059 -0.088 0.000 0.891 539 L HN 0.031 nan 8.230 nan 0.000 0.431 540 L N -1.829 119.322 121.223 -0.120 0.000 2.109 540 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 540 L C 2.366 179.156 176.870 -0.133 0.000 1.086 540 L CA 0.540 55.298 54.840 -0.136 0.000 0.760 540 L CB -0.625 41.334 42.059 -0.167 0.000 0.910 540 L HN 0.281 nan 8.230 nan 0.000 0.437 541 L N -0.014 121.109 121.223 -0.167 0.000 2.017 541 L HA -0.194 4.145 4.340 -0.000 0.000 0.208 541 L C 2.497 179.321 176.870 -0.076 0.000 1.073 541 L CA 1.796 56.546 54.840 -0.150 0.000 0.745 541 L CB -0.566 41.408 42.059 -0.142 0.000 0.894 541 L HN 0.211 nan 8.230 nan 0.000 0.432 542 E N -0.900 119.270 120.200 -0.050 0.000 2.058 542 E HA -0.281 4.068 4.350 -0.000 0.000 0.194 542 E C 2.211 178.782 176.600 -0.048 0.000 0.997 542 E CA 1.838 58.218 56.400 -0.034 0.000 0.801 542 E CB -0.241 29.445 29.700 -0.023 0.000 0.746 542 E HN 0.547 nan 8.360 nan 0.000 0.450 543 M N 0.259 119.824 119.600 -0.059 0.000 2.132 543 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 543 M C 2.309 178.579 176.300 -0.051 0.000 1.065 543 M CA 1.101 56.364 55.300 -0.062 0.000 1.122 543 M CB -0.068 32.492 32.600 -0.065 0.000 1.365 543 M HN 0.096 nan 8.290 nan 0.000 0.411 544 L N -0.569 120.630 121.223 -0.040 0.000 2.275 544 L HA -0.129 4.210 4.340 -0.000 0.000 0.215 544 L C 0.282 177.142 176.870 -0.016 0.000 1.119 544 L CA 0.511 55.344 54.840 -0.012 0.000 0.790 544 L CB -0.212 41.846 42.059 -0.003 0.000 0.919 544 L HN 0.112 nan 8.230 nan 0.000 0.443 545 D N 0.461 120.843 120.400 -0.030 0.000 2.428 545 D HA 0.482 5.121 4.640 -0.000 0.000 0.221 545 D C -0.514 175.760 176.300 -0.042 0.000 1.123 545 D CA 0.109 54.097 54.000 -0.019 0.000 0.869 545 D CB 0.875 41.671 40.800 -0.007 0.000 1.032 545 D HN 0.105 nan 8.370 nan 0.000 0.506 546 A N 3.097 125.884 122.820 -0.054 0.000 2.386 546 A HA 0.509 4.828 4.320 -0.000 0.000 0.311 546 A C -0.966 176.566 177.584 -0.087 0.000 1.068 546 A CA -0.937 51.017 52.037 -0.139 0.000 0.743 546 A CB 0.696 19.616 19.000 -0.133 0.000 1.258 546 A HN 0.688 nan 8.150 nan 0.000 0.429 547 H N 1.287 120.356 119.070 -0.002 0.000 2.508 547 H HA 0.664 5.219 4.556 -0.002 0.000 0.224 547 H C 0.405 175.733 175.328 -0.000 0.000 1.723 547 H CA -0.628 55.420 56.048 0.000 0.000 1.251 547 H CB -0.340 29.423 29.762 0.001 0.000 1.627 547 H HN 0.686 nan 8.280 nan 0.000 0.543 548 R N 0.000 120.546 120.500 0.076 0.000 2.786 548 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 548 R CA 0.000 56.135 56.100 0.058 0.000 0.921 548 R CB 0.000 30.346 30.300 0.077 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535