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 1xp6_1_A DATA FIRST_RESID 307 DATA SEQUENCE ALSLTADQMV SALLDAEPPI LYSEYDPTRP FSEASMMGLL TNLADRELVH DATA SEQUENCE MINWAKRVPG FVDLTLHDQV HLLECAWLEI LMIGLVWRSM EHPGKLLFAP DATA SEQUENCE NLLLDRNQGK CVEGMVEIFD MLLATSSRFR MMNLQGEEFV CLKSIILLNS DATA SEQUENCE GVYTFLSSTL KSLEEKDHIH RVLDKITDTL IHLMAKAGLT LQQQHQRLAQ DATA SEQUENCE LLLILSHIRH MSNKGMEHLY SMKCKNVVPL YDLLLEMLDA HRLHA 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 0.000 177.578 177.584 -0.010 0.000 1.274 307 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 307 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 308 L N -0.037 121.190 121.223 0.007 0.000 2.592 308 L HA 0.422 4.764 4.340 0.004 0.000 0.227 308 L C 1.717 178.590 176.870 0.005 0.000 1.127 308 L CA 1.731 56.574 54.840 0.005 0.000 0.884 308 L CB 0.392 42.466 42.059 0.025 0.000 1.065 308 L HN 0.292 nan 8.230 nan 0.000 0.457 309 S N -1.097 114.605 115.700 0.003 0.000 2.604 309 S HA 0.301 4.774 4.470 0.004 0.000 0.235 309 S C 0.488 175.081 174.600 -0.012 0.000 1.043 309 S CA -0.313 57.885 58.200 -0.003 0.000 0.997 309 S CB 0.124 63.325 63.200 0.001 0.000 0.956 309 S HN 0.064 nan 8.310 nan 0.000 0.535 310 L N 3.056 124.271 121.223 -0.013 0.000 2.490 310 L HA 0.252 4.595 4.340 0.004 0.000 0.274 310 L C 1.078 177.925 176.870 -0.038 0.000 1.201 310 L CA 0.906 55.733 54.840 -0.022 0.000 0.869 310 L CB 0.578 42.624 42.059 -0.021 0.000 1.123 310 L HN 0.179 nan 8.230 nan 0.000 0.484 311 T N 2.469 116.994 114.554 -0.049 0.000 2.726 311 T HA 0.339 4.691 4.350 0.004 0.000 0.294 311 T C 1.382 176.018 174.700 -0.107 0.000 1.013 311 T CA 0.126 62.176 62.100 -0.082 0.000 0.996 311 T CB 0.850 69.662 68.868 -0.093 0.000 1.016 311 T HN 0.729 nan 8.240 nan 0.000 0.529 312 A N 1.140 123.848 122.820 -0.188 0.000 1.877 312 A HA -0.059 4.263 4.320 0.004 0.000 0.216 312 A C 2.188 179.677 177.584 -0.159 0.000 1.186 312 A CA 1.942 53.847 52.037 -0.219 0.000 0.620 312 A CB -0.994 17.723 19.000 -0.472 0.000 0.822 312 A HN 0.960 nan 8.150 nan 0.000 0.443 313 D N -0.813 119.469 120.400 -0.196 0.000 2.144 313 D HA -0.151 4.491 4.640 0.004 0.000 0.199 313 D C 2.097 178.381 176.300 -0.027 0.000 0.984 313 D CA 1.449 55.416 54.000 -0.056 0.000 0.834 313 D CB -0.111 40.668 40.800 -0.036 0.000 0.955 313 D HN 0.617 nan 8.370 nan 0.000 0.465 314 Q N -0.440 119.335 119.800 -0.041 0.000 2.230 314 Q HA -0.080 4.262 4.340 0.004 0.000 0.202 314 Q C 1.957 177.945 176.000 -0.020 0.000 0.963 314 Q CA 0.653 56.442 55.803 -0.023 0.000 0.866 314 Q CB 0.064 28.787 28.738 -0.025 0.000 0.931 314 Q HN 0.153 nan 8.270 nan 0.000 0.452 315 M N -0.405 119.178 119.600 -0.028 0.000 2.156 315 M HA -0.099 4.383 4.480 0.004 0.000 0.264 315 M C 1.774 178.066 176.300 -0.013 0.000 1.067 315 M CA 1.365 56.650 55.300 -0.024 0.000 1.131 315 M CB -0.132 32.450 32.600 -0.030 0.000 1.368 315 M HN -0.018 nan 8.290 nan 0.000 0.416 316 V N -0.359 119.555 119.914 -0.000 0.000 2.287 316 V HA -0.260 3.862 4.120 0.004 0.000 0.248 316 V C 2.567 178.671 176.094 0.016 0.000 1.053 316 V CA 2.186 64.494 62.300 0.014 0.000 1.027 316 V CB -1.215 30.633 31.823 0.042 0.000 0.646 316 V HN 0.730 nan 8.190 nan 0.000 0.447 317 S N -0.267 115.443 115.700 0.016 0.000 2.383 317 S HA -0.113 4.359 4.470 0.004 0.000 0.227 317 S C 2.080 176.690 174.600 0.016 0.000 1.026 317 S CA 1.440 59.652 58.200 0.020 0.000 0.981 317 S CB -0.262 62.949 63.200 0.019 0.000 0.818 317 S HN 0.590 nan 8.310 nan 0.000 0.472 318 A N 1.564 124.386 122.820 0.004 0.000 1.930 318 A HA 0.111 4.434 4.320 0.004 0.000 0.217 318 A C 2.222 179.808 177.584 0.003 0.000 1.175 318 A CA 1.302 53.338 52.037 -0.001 0.000 0.627 318 A CB -0.727 18.263 19.000 -0.018 0.000 0.815 318 A HN 0.582 nan 8.150 nan 0.000 0.443 319 L N -0.684 120.541 121.223 0.003 0.000 2.056 319 L HA -0.154 4.188 4.340 0.004 0.000 0.207 319 L C 2.542 179.452 176.870 0.067 0.000 1.078 319 L CA 0.974 55.829 54.840 0.025 0.000 0.749 319 L CB -0.592 41.469 42.059 0.003 0.000 0.901 319 L HN 0.374 nan 8.230 nan 0.000 0.433 320 L N -0.473 120.778 121.223 0.047 0.000 2.046 320 L HA -0.228 4.114 4.340 0.004 0.000 0.208 320 L C 2.171 179.087 176.870 0.076 0.000 1.077 320 L CA 1.083 55.959 54.840 0.060 0.000 0.747 320 L CB -0.648 41.439 42.059 0.047 0.000 0.896 320 L HN 0.250 nan 8.230 nan 0.000 0.432 321 D N 0.318 120.755 120.400 0.062 0.000 2.178 321 D HA -0.135 4.507 4.640 0.004 0.000 0.201 321 D C 2.064 178.417 176.300 0.088 0.000 0.980 321 D CA 1.396 55.435 54.000 0.064 0.000 0.842 321 D CB 0.038 40.864 40.800 0.044 0.000 0.948 321 D HN 0.310 nan 8.370 nan 0.000 0.472 322 A N 0.495 123.380 122.820 0.109 0.000 2.208 322 A HA -0.035 4.287 4.320 0.004 0.000 0.209 322 A C 0.897 178.668 177.584 0.313 0.000 1.161 322 A CA 0.120 52.257 52.037 0.165 0.000 0.782 322 A CB -0.007 19.041 19.000 0.081 0.000 0.816 322 A HN -0.053 nan 8.150 nan 0.000 0.477 323 E N 1.675 122.016 120.200 0.235 0.000 2.452 323 E HA 0.116 4.469 4.350 0.004 0.000 0.261 323 E C -2.083 174.603 176.600 0.144 0.000 0.987 323 E CA -1.029 55.481 56.400 0.182 0.000 0.926 323 E CB 0.393 30.166 29.700 0.121 0.000 0.934 323 E HN 0.377 nan 8.360 nan 0.000 0.452 324 P HA 0.281 nan 4.420 nan 0.000 0.276 324 P C -2.393 174.909 177.300 0.005 0.000 1.252 324 P CA -1.166 61.971 63.100 0.062 0.000 0.802 324 P CB -0.112 31.591 31.700 0.004 0.000 1.035 325 P HA 0.364 nan 4.420 nan 0.000 0.276 325 P C -0.456 176.784 177.300 -0.101 0.000 1.252 325 P CA -0.394 62.662 63.100 -0.073 0.000 0.802 325 P CB 0.538 32.171 31.700 -0.112 0.000 1.035 326 I N 0.797 121.334 120.570 -0.055 0.000 2.352 326 I HA 0.155 4.328 4.170 0.004 0.000 0.290 326 I C 0.651 176.725 176.117 -0.073 0.000 1.036 326 I CA -0.111 61.143 61.300 -0.078 0.000 1.336 326 I CB 0.092 38.039 38.000 -0.088 0.000 1.407 326 I HN 0.078 nan 8.210 nan 0.000 0.497 327 L N 6.018 127.192 121.223 -0.083 0.000 2.416 327 L HA 0.451 4.793 4.340 0.004 0.000 0.262 327 L C -0.674 176.178 176.870 -0.029 0.000 1.093 327 L CA -0.861 53.983 54.840 0.005 0.000 0.801 327 L CB 0.702 42.764 42.059 0.005 0.000 1.191 327 L HN 0.367 nan 8.230 nan 0.000 0.459 328 Y N -0.273 120.038 120.300 0.018 0.000 2.453 328 Y HA 0.220 4.772 4.550 0.003 0.000 0.326 328 Y C 0.698 176.641 175.900 0.072 0.000 1.186 328 Y CA -0.086 58.036 58.100 0.036 0.000 1.200 328 Y CB 1.915 40.378 38.460 0.005 0.000 1.247 328 Y HN 0.481 nan 8.280 nan 0.000 0.482 329 S N 0.961 116.813 115.700 0.254 0.000 2.576 329 S HA 0.087 4.559 4.470 0.004 0.000 0.276 329 S C -0.304 174.448 174.600 0.252 0.000 1.339 329 S CA -0.506 57.863 58.200 0.282 0.000 1.039 329 S CB 0.199 63.645 63.200 0.409 0.000 0.902 329 S HN 0.688 nan 8.310 nan 0.000 0.516 330 E N 3.286 123.625 120.200 0.232 0.000 2.042 330 E HA 0.366 4.718 4.350 0.004 0.000 0.260 330 E C -1.433 175.302 176.600 0.225 0.000 0.975 330 E CA -0.439 56.047 56.400 0.144 0.000 0.799 330 E CB 0.422 30.187 29.700 0.108 0.000 1.131 330 E HN 0.631 nan 8.360 nan 0.000 0.423 331 Y N -0.292 120.053 120.300 0.075 0.000 2.581 331 Y HA 0.355 4.908 4.550 0.004 0.000 0.337 331 Y C -0.804 175.134 175.900 0.064 0.000 1.108 331 Y CA -1.615 56.525 58.100 0.067 0.000 1.033 331 Y CB 0.840 39.352 38.460 0.088 0.000 1.318 331 Y HN 0.009 nan 8.280 nan 0.000 0.459 332 D N 4.423 124.896 120.400 0.121 0.000 2.346 332 D HA 0.166 4.808 4.640 0.004 0.000 0.260 332 D C -1.678 174.672 176.300 0.082 0.000 1.252 332 D CA -1.963 52.057 54.000 0.034 0.000 0.895 332 D CB 1.442 42.281 40.800 0.065 0.000 1.097 332 D HN 0.509 nan 8.370 nan 0.000 0.489 333 P HA -0.038 nan 4.420 nan 0.000 0.245 333 P C 0.882 178.223 177.300 0.067 0.000 1.212 333 P CA 0.533 63.637 63.100 0.006 0.000 0.774 333 P CB 0.037 31.667 31.700 -0.116 0.000 0.999 334 T N -4.319 110.267 114.554 0.052 0.000 3.086 334 T HA 0.306 4.658 4.350 0.004 0.000 0.250 334 T C 0.945 175.690 174.700 0.074 0.000 1.074 334 T CA -0.151 61.980 62.100 0.050 0.000 0.988 334 T CB -0.470 68.413 68.868 0.025 0.000 0.988 334 T HN 0.066 nan 8.240 nan 0.000 0.530 335 R N 1.654 122.223 120.500 0.116 0.000 2.832 335 R HA 0.863 5.205 4.340 0.004 0.000 0.271 335 R C -2.857 173.535 176.300 0.153 0.000 0.996 335 R CA -2.027 54.142 56.100 0.116 0.000 0.977 335 R CB -0.870 29.496 30.300 0.110 0.000 1.168 335 R HN 0.361 nan 8.270 nan 0.000 0.482 336 P HA 0.332 nan 4.420 nan 0.000 0.275 336 P C -0.210 177.200 177.300 0.182 0.000 1.266 336 P CA -0.271 62.913 63.100 0.139 0.000 0.793 336 P CB 0.445 32.196 31.700 0.086 0.000 1.074 337 F N -0.016 119.932 119.950 -0.003 0.000 2.553 337 F HA -0.029 4.500 4.527 0.004 0.000 0.282 337 F C 2.339 178.109 175.800 -0.050 0.000 1.089 337 F CA 0.933 58.907 58.000 -0.044 0.000 1.411 337 F CB -0.594 38.377 39.000 -0.049 0.000 1.125 337 F HN 0.214 nan 8.300 nan 0.000 0.610 338 S N -0.455 115.238 115.700 -0.011 0.000 2.420 338 S HA -0.284 4.188 4.470 0.004 0.000 0.237 338 S C 1.822 176.328 174.600 -0.157 0.000 1.023 338 S CA 1.563 59.709 58.200 -0.089 0.000 0.991 338 S CB -0.714 62.481 63.200 -0.009 0.000 0.792 338 S HN 0.634 nan 8.310 nan 0.000 0.488 339 E N 1.489 121.606 120.200 -0.137 0.000 2.371 339 E HA 0.245 4.598 4.350 0.004 0.000 0.194 339 E C 0.633 177.132 176.600 -0.169 0.000 1.012 339 E CA 0.231 56.562 56.400 -0.114 0.000 0.860 339 E CB -0.003 29.666 29.700 -0.052 0.000 0.811 339 E HN 0.654 nan 8.360 nan 0.000 0.502 340 A N 0.723 123.357 122.820 -0.310 0.000 2.316 340 A HA 0.289 4.612 4.320 0.004 0.000 0.284 340 A C -0.061 177.325 177.584 -0.331 0.000 1.115 340 A CA -0.259 51.574 52.037 -0.340 0.000 0.812 340 A CB 1.223 19.908 19.000 -0.526 0.000 1.064 340 A HN 0.143 nan 8.150 nan 0.000 0.489 341 S N 2.579 118.148 115.700 -0.218 0.000 2.439 341 S HA 0.233 4.705 4.470 0.004 0.000 0.282 341 S C 1.015 175.495 174.600 -0.201 0.000 1.170 341 S CA -0.265 57.826 58.200 -0.182 0.000 1.054 341 S CB -0.026 63.107 63.200 -0.112 0.000 0.956 341 S HN 0.714 nan 8.310 nan 0.000 0.490 342 M N 5.252 124.722 119.600 -0.216 0.000 2.117 342 M HA -0.062 4.420 4.480 0.004 0.000 0.262 342 M C 1.855 178.079 176.300 -0.126 0.000 1.065 342 M CA 1.795 56.985 55.300 -0.182 0.000 1.114 342 M CB -0.205 32.308 32.600 -0.145 0.000 1.361 342 M HN 0.837 nan 8.290 nan 0.000 0.408 343 M N 0.104 119.646 119.600 -0.096 0.000 2.229 343 M HA 0.053 4.536 4.480 0.004 0.000 0.264 343 M C 1.839 178.110 176.300 -0.049 0.000 1.063 343 M CA 1.889 57.153 55.300 -0.060 0.000 1.114 343 M CB -0.932 31.643 32.600 -0.043 0.000 1.387 343 M HN 0.303 nan 8.290 nan 0.000 0.420 344 G N 0.399 109.164 108.800 -0.059 0.000 2.459 344 G HA2 -0.187 3.775 3.960 0.004 0.000 0.217 344 G HA3 -0.187 3.775 3.960 0.004 0.000 0.217 344 G C 1.523 176.408 174.900 -0.024 0.000 1.183 344 G CA 1.112 46.189 45.100 -0.038 0.000 0.776 344 G HN 0.482 nan 8.290 nan 0.000 0.552 345 L N -0.111 121.084 121.223 -0.045 0.000 1.989 345 L HA -0.080 4.263 4.340 0.004 0.000 0.211 345 L C 3.011 179.877 176.870 -0.008 0.000 1.071 345 L CA 0.897 55.728 54.840 -0.014 0.000 0.749 345 L CB -0.418 41.603 42.059 -0.063 0.000 0.890 345 L HN 0.219 nan 8.230 nan 0.000 0.431 346 L N -1.100 120.085 121.223 -0.064 0.000 2.017 346 L HA -0.203 4.139 4.340 0.004 0.000 0.208 346 L C 2.606 179.489 176.870 0.021 0.000 1.073 346 L CA 1.597 56.393 54.840 -0.073 0.000 0.745 346 L CB -0.930 41.035 42.059 -0.157 0.000 0.894 346 L HN 0.273 nan 8.230 nan 0.000 0.432 347 T N -0.545 114.022 114.554 0.023 0.000 2.746 347 T HA -0.149 4.204 4.350 0.004 0.000 0.267 347 T C 1.759 176.488 174.700 0.048 0.000 1.039 347 T CA 1.282 63.410 62.100 0.047 0.000 1.142 347 T CB -0.251 68.634 68.868 0.028 0.000 0.866 347 T HN 0.308 nan 8.240 nan 0.000 0.444 348 N N 1.000 119.726 118.700 0.043 0.000 2.142 348 N HA -0.038 4.704 4.740 0.004 0.000 0.186 348 N C 1.861 177.416 175.510 0.074 0.000 1.023 348 N CA 0.780 53.862 53.050 0.052 0.000 0.852 348 N CB -0.391 38.128 38.487 0.054 0.000 0.998 348 N HN 0.214 nan 8.380 nan 0.000 0.424 349 L N 1.580 122.855 121.223 0.087 0.000 1.989 349 L HA -0.096 4.246 4.340 0.004 0.000 0.211 349 L C 2.247 179.185 176.870 0.114 0.000 1.071 349 L CA 1.832 56.737 54.840 0.108 0.000 0.749 349 L CB -1.031 41.100 42.059 0.120 0.000 0.890 349 L HN 0.098 nan 8.230 nan 0.000 0.431 350 A N -0.836 122.058 122.820 0.124 0.000 1.908 350 A HA -0.237 4.086 4.320 0.004 0.000 0.218 350 A C 1.973 179.617 177.584 0.100 0.000 1.181 350 A CA 1.983 54.109 52.037 0.147 0.000 0.627 350 A CB -0.917 18.199 19.000 0.194 0.000 0.818 350 A HN 0.589 nan 8.150 nan 0.000 0.445 351 D N -0.702 119.734 120.400 0.061 0.000 2.178 351 D HA -0.089 4.553 4.640 0.004 0.000 0.202 351 D C 2.134 178.462 176.300 0.047 0.000 0.974 351 D CA 0.935 54.945 54.000 0.017 0.000 0.841 351 D CB -0.317 40.482 40.800 -0.002 0.000 0.953 351 D HN 0.447 nan 8.370 nan 0.000 0.478 352 R N 0.518 121.069 120.500 0.085 0.000 2.115 352 R HA -0.006 4.336 4.340 0.004 0.000 0.226 352 R C 2.037 178.460 176.300 0.206 0.000 1.100 352 R CA 0.625 56.802 56.100 0.128 0.000 0.980 352 R CB 0.036 30.419 30.300 0.139 0.000 0.875 352 R HN 0.288 nan 8.270 nan 0.000 0.445 353 E N 0.576 120.876 120.200 0.167 0.000 2.153 353 E HA -0.195 4.157 4.350 0.004 0.000 0.194 353 E C 1.848 178.553 176.600 0.175 0.000 0.988 353 E CA 0.709 57.217 56.400 0.180 0.000 0.811 353 E CB -0.019 29.756 29.700 0.126 0.000 0.746 353 E HN 0.110 nan 8.360 nan 0.000 0.466 354 L N 0.630 121.919 121.223 0.111 0.000 2.131 354 L HA -0.167 4.175 4.340 0.004 0.000 0.210 354 L C 2.110 179.014 176.870 0.057 0.000 1.092 354 L CA 1.262 56.142 54.840 0.067 0.000 0.759 354 L CB -0.119 41.923 42.059 -0.028 0.000 0.903 354 L HN -0.070 nan 8.230 nan 0.000 0.435 355 V N -0.792 119.139 119.914 0.029 0.000 2.358 355 V HA -0.279 3.843 4.120 0.004 0.000 0.246 355 V C 2.498 178.551 176.094 -0.068 0.000 1.047 355 V CA 1.855 64.120 62.300 -0.058 0.000 1.035 355 V CB -1.136 30.599 31.823 -0.146 0.000 0.658 355 V HN 0.545 nan 8.190 nan 0.000 0.452 356 H N -0.776 118.331 119.070 0.062 0.000 2.423 356 H HA -0.080 4.478 4.556 0.003 0.000 0.297 356 H C 2.255 177.655 175.328 0.119 0.000 1.075 356 H CA 1.845 57.942 56.048 0.082 0.000 1.342 356 H CB -0.079 29.723 29.762 0.067 0.000 1.395 356 H HN 0.380 nan 8.280 nan 0.000 0.530 357 M N 0.593 120.321 119.600 0.214 0.000 2.159 357 M HA -0.144 4.339 4.480 0.004 0.000 0.263 357 M C 1.983 178.446 176.300 0.272 0.000 1.063 357 M CA 1.359 56.798 55.300 0.232 0.000 1.110 357 M CB 0.016 32.716 32.600 0.167 0.000 1.374 357 M HN 0.128 nan 8.290 nan 0.000 0.411 358 I N 0.551 121.208 120.570 0.145 0.000 2.315 358 I HA -0.296 3.876 4.170 0.004 0.000 0.248 358 I C 1.748 177.902 176.117 0.063 0.000 1.117 358 I CA 1.112 62.461 61.300 0.082 0.000 1.404 358 I CB -1.207 36.820 38.000 0.045 0.000 1.071 358 I HN 0.385 nan 8.210 nan 0.000 0.419 359 N N 0.543 119.296 118.700 0.090 0.000 2.069 359 N HA -0.249 4.493 4.740 0.004 0.000 0.191 359 N C 1.515 177.088 175.510 0.104 0.000 1.031 359 N CA 1.435 54.535 53.050 0.084 0.000 0.852 359 N CB -0.728 37.817 38.487 0.096 0.000 1.018 359 N HN 0.511 nan 8.380 nan 0.000 0.423 360 W N 2.014 123.302 121.300 -0.021 0.000 2.335 360 W HA -0.105 4.559 4.660 0.008 0.000 0.311 360 W C 2.312 178.753 176.519 -0.130 0.000 1.213 360 W CA 2.409 59.725 57.345 -0.049 0.000 1.274 360 W CB -0.605 28.834 29.460 -0.036 0.000 1.148 360 W HN 0.084 nan 8.180 nan 0.000 0.498 361 A N 0.810 123.401 122.820 -0.382 0.000 1.908 361 A HA -0.238 4.084 4.320 0.004 0.000 0.218 361 A C 1.968 179.093 177.584 -0.764 0.000 1.181 361 A CA 2.075 53.492 52.037 -1.033 0.000 0.627 361 A CB -0.814 17.600 19.000 -0.977 0.000 0.818 361 A HN 0.430 nan 8.150 nan 0.000 0.445 362 K N -0.792 119.434 120.400 -0.290 0.000 2.362 362 K HA -0.056 4.267 4.320 0.004 0.000 0.200 362 K C 1.716 178.268 176.600 -0.080 0.000 1.046 362 K CA 0.977 57.250 56.287 -0.022 0.000 0.952 362 K CB -0.078 32.445 32.500 0.039 0.000 0.753 362 K HN 0.411 nan 8.250 nan 0.000 0.466 363 R N 0.475 120.851 120.500 -0.208 0.000 2.334 363 R HA 0.108 4.450 4.340 0.004 0.000 0.216 363 R C 0.013 176.162 176.300 -0.251 0.000 0.905 363 R CA -0.104 55.895 56.100 -0.168 0.000 1.064 363 R CB 0.552 30.788 30.300 -0.108 0.000 1.046 363 R HN -0.105 nan 8.270 nan 0.000 0.508 364 V N 4.163 123.818 119.914 -0.432 0.000 2.479 364 V HA 0.077 4.199 4.120 0.004 0.000 0.281 364 V C -2.064 173.942 176.094 -0.147 0.000 1.031 364 V CA -1.490 60.580 62.300 -0.384 0.000 1.038 364 V CB 0.786 32.227 31.823 -0.638 0.000 0.981 364 V HN -0.004 nan 8.190 nan 0.000 0.478 365 P HA 0.166 nan 4.420 nan 0.000 0.261 365 P C 0.987 178.302 177.300 0.025 0.000 1.183 365 P CA 1.466 64.552 63.100 -0.023 0.000 0.761 365 P CB 0.428 32.110 31.700 -0.030 0.000 0.785 366 G N 2.619 111.475 108.800 0.094 0.000 2.241 366 G HA2 -0.378 3.584 3.960 0.004 0.000 0.244 366 G HA3 -0.378 3.584 3.960 0.004 0.000 0.244 366 G C 0.832 175.891 174.900 0.264 0.000 0.998 366 G CA 0.175 45.409 45.100 0.224 0.000 0.621 366 G HN 0.484 nan 8.290 nan 0.000 0.519 367 F N 2.145 122.099 119.950 0.006 0.000 2.113 367 F HA 0.042 4.569 4.527 0.001 0.000 0.297 367 F C 2.644 178.438 175.800 -0.009 0.000 1.103 367 F CA 2.841 60.831 58.000 -0.017 0.000 1.248 367 F CB -0.205 38.725 39.000 -0.118 0.000 0.999 367 F HN 0.482 nan 8.300 nan 0.000 0.475 368 V N -2.557 117.407 119.914 0.083 0.000 3.510 368 V HA -0.036 4.086 4.120 0.004 0.000 0.270 368 V C 1.096 177.129 176.094 -0.102 0.000 1.201 368 V CA 1.400 63.678 62.300 -0.035 0.000 1.166 368 V CB -0.884 30.965 31.823 0.044 0.000 0.825 368 V HN 0.211 nan 8.190 nan 0.000 0.484 369 D N 0.645 120.981 120.400 -0.108 0.000 2.347 369 D HA 0.214 4.856 4.640 0.004 0.000 0.213 369 D C 0.917 177.067 176.300 -0.250 0.000 0.985 369 D CA 0.311 54.200 54.000 -0.185 0.000 0.879 369 D CB 0.292 40.934 40.800 -0.264 0.000 0.919 369 D HN 0.450 nan 8.370 nan 0.000 0.526 370 L N 1.215 122.288 121.223 -0.249 0.000 2.464 370 L HA 0.091 4.433 4.340 0.004 0.000 0.264 370 L C 1.306 178.048 176.870 -0.213 0.000 1.199 370 L CA -0.385 54.304 54.840 -0.251 0.000 0.818 370 L CB 0.597 42.459 42.059 -0.328 0.000 1.102 370 L HN -0.013 nan 8.230 nan 0.000 0.473 371 T N -0.959 113.498 114.554 -0.162 0.000 2.855 371 T HA 0.013 4.365 4.350 0.004 0.000 0.314 371 T C 0.998 175.643 174.700 -0.091 0.000 1.077 371 T CA -0.586 61.458 62.100 -0.094 0.000 1.095 371 T CB 0.770 69.620 68.868 -0.030 0.000 0.987 371 T HN 0.460 nan 8.240 nan 0.000 0.546 372 L N 1.094 122.295 121.223 -0.037 0.000 2.012 372 L HA -0.061 4.282 4.340 0.004 0.000 0.210 372 L C 2.606 179.491 176.870 0.025 0.000 1.073 372 L CA 2.404 57.230 54.840 -0.022 0.000 0.748 372 L CB -1.395 40.667 42.059 0.005 0.000 0.891 372 L HN 1.040 nan 8.230 nan 0.000 0.431 373 H N -0.970 118.116 119.070 0.026 0.000 2.387 373 H HA -0.172 4.386 4.556 0.003 0.000 0.299 373 H C 1.729 177.172 175.328 0.192 0.000 1.099 373 H CA 2.274 58.398 56.048 0.126 0.000 1.315 373 H CB -0.208 29.656 29.762 0.171 0.000 1.380 373 H HN 0.409 nan 8.280 nan 0.000 0.513 374 D N -0.035 120.296 120.400 -0.115 0.000 2.183 374 D HA -0.102 4.540 4.640 0.004 0.000 0.203 374 D C 2.186 178.527 176.300 0.069 0.000 0.969 374 D CA 0.906 54.914 54.000 0.015 0.000 0.842 374 D CB -0.179 40.553 40.800 -0.114 0.000 0.957 374 D HN 0.603 nan 8.370 nan 0.000 0.484 375 Q N 0.221 119.943 119.800 -0.131 0.000 2.084 375 Q HA -0.090 4.252 4.340 0.004 0.000 0.202 375 Q C 2.346 178.420 176.000 0.123 0.000 0.978 375 Q CA 0.872 56.563 55.803 -0.187 0.000 0.844 375 Q CB 0.038 28.552 28.738 -0.372 0.000 0.898 375 Q HN 0.144 nan 8.270 nan 0.000 0.426 376 V N 0.370 120.289 119.914 0.008 0.000 2.255 376 V HA -0.315 3.808 4.120 0.004 0.000 0.247 376 V C 2.155 178.271 176.094 0.036 0.000 1.051 376 V CA 2.376 64.634 62.300 -0.070 0.000 1.018 376 V CB -0.770 30.802 31.823 -0.419 0.000 0.641 376 V HN 0.443 nan 8.190 nan 0.000 0.445 377 H N 0.027 119.091 119.070 -0.009 0.000 2.319 377 H HA -0.179 4.379 4.556 0.003 0.000 0.297 377 H C 2.068 177.394 175.328 -0.004 0.000 1.097 377 H CA 2.210 58.264 56.048 0.010 0.000 1.285 377 H CB -0.289 29.407 29.762 -0.109 0.000 1.368 377 H HN 0.314 nan 8.280 nan 0.000 0.495 378 L N -0.386 120.873 121.223 0.061 0.000 2.017 378 L HA -0.186 4.156 4.340 0.004 0.000 0.208 378 L C 2.625 179.540 176.870 0.075 0.000 1.073 378 L CA 1.215 56.089 54.840 0.056 0.000 0.745 378 L CB -0.424 41.815 42.059 0.300 0.000 0.894 378 L HN 0.336 nan 8.230 nan 0.000 0.432 379 L N -0.457 120.868 121.223 0.171 0.000 2.093 379 L HA -0.210 4.132 4.340 0.004 0.000 0.208 379 L C 2.594 179.593 176.870 0.215 0.000 1.085 379 L CA 1.135 56.087 54.840 0.187 0.000 0.755 379 L CB -0.360 41.813 42.059 0.190 0.000 0.904 379 L HN 0.326 nan 8.230 nan 0.000 0.435 380 E N -0.546 119.739 120.200 0.141 0.000 2.153 380 E HA -0.234 4.118 4.350 0.004 0.000 0.194 380 E C 2.275 178.993 176.600 0.196 0.000 0.988 380 E CA 1.472 58.003 56.400 0.219 0.000 0.811 380 E CB 0.023 29.818 29.700 0.158 0.000 0.746 380 E HN 0.527 nan 8.360 nan 0.000 0.466 381 C N -0.160 119.115 119.300 -0.042 0.000 2.457 381 C HA 0.137 4.599 4.460 0.004 0.000 0.278 381 C C 2.492 177.421 174.990 -0.102 0.000 1.309 381 C CA 0.923 59.867 59.018 -0.123 0.000 1.735 381 C CB -0.396 27.166 27.740 -0.297 0.000 1.992 381 C HN 0.582 nan 8.230 nan 0.000 0.493 382 A N 0.107 122.908 122.820 -0.032 0.000 2.343 382 A HA 0.114 4.437 4.320 0.004 0.000 0.223 382 A C 1.835 179.387 177.584 -0.053 0.000 1.214 382 A CA 0.014 52.018 52.037 -0.055 0.000 0.900 382 A CB -0.591 18.419 19.000 0.016 0.000 0.942 382 A HN 0.833 nan 8.150 nan 0.000 0.507 383 W N -0.538 120.768 121.300 0.010 0.000 2.342 383 W HA -0.175 4.486 4.660 0.003 0.000 0.297 383 W C 1.115 177.644 176.519 0.017 0.000 1.213 383 W CA 1.262 58.620 57.345 0.023 0.000 1.251 383 W CB -0.920 28.560 29.460 0.034 0.000 1.136 383 W HN 0.292 nan 8.180 nan 0.000 0.526 384 L N 1.771 122.342 121.223 -1.087 0.000 2.131 384 L HA -0.016 4.327 4.340 0.004 0.000 0.206 384 L C 2.556 179.207 176.870 -0.365 0.000 1.087 384 L CA 1.933 56.230 54.840 -0.904 0.000 0.767 384 L CB -0.870 40.398 42.059 -1.318 0.000 0.917 384 L HN -0.065 nan 8.230 nan 0.000 0.441 385 E N -0.271 119.746 120.200 -0.306 0.000 2.085 385 E HA -0.258 4.094 4.350 0.004 0.000 0.194 385 E C 2.210 178.764 176.600 -0.077 0.000 0.994 385 E CA 1.858 58.170 56.400 -0.147 0.000 0.801 385 E CB -0.245 29.387 29.700 -0.114 0.000 0.743 385 E HN 0.548 nan 8.360 nan 0.000 0.453 386 I N 0.889 121.419 120.570 -0.066 0.000 2.202 386 I HA -0.281 3.891 4.170 0.004 0.000 0.242 386 I C 2.359 178.449 176.117 -0.044 0.000 1.091 386 I CA 0.948 62.207 61.300 -0.068 0.000 1.368 386 I CB -0.216 37.747 38.000 -0.062 0.000 1.058 386 I HN 0.106 nan 8.210 nan 0.000 0.410 387 L N -0.278 120.955 121.223 0.016 0.000 2.042 387 L HA -0.269 4.074 4.340 0.004 0.000 0.210 387 L C 2.648 179.540 176.870 0.035 0.000 1.076 387 L CA 1.635 56.510 54.840 0.058 0.000 0.749 387 L CB -0.442 41.704 42.059 0.146 0.000 0.893 387 L HN 0.312 nan 8.230 nan 0.000 0.432 388 M N -0.949 118.653 119.600 0.003 0.000 2.156 388 M HA -0.209 4.273 4.480 0.004 0.000 0.264 388 M C 2.358 178.680 176.300 0.037 0.000 1.067 388 M CA 1.642 56.939 55.300 -0.006 0.000 1.131 388 M CB -0.222 32.355 32.600 -0.038 0.000 1.368 388 M HN 0.223 nan 8.290 nan 0.000 0.416 389 I N 0.229 120.853 120.570 0.090 0.000 2.394 389 I HA -0.174 3.998 4.170 0.004 0.000 0.251 389 I C 2.197 178.536 176.117 0.370 0.000 1.136 389 I CA 1.348 62.797 61.300 0.249 0.000 1.425 389 I CB -0.324 37.832 38.000 0.260 0.000 1.079 389 I HN 0.281 nan 8.210 nan 0.000 0.425 390 G N 1.042 109.993 108.800 0.251 0.000 2.446 390 G HA2 -0.313 3.649 3.960 0.004 0.000 0.217 390 G HA3 -0.313 3.649 3.960 0.004 0.000 0.217 390 G C 1.560 176.527 174.900 0.111 0.000 1.168 390 G CA 0.981 46.225 45.100 0.240 0.000 0.771 390 G HN 0.407 nan 8.290 nan 0.000 0.551 391 L N 1.476 122.708 121.223 0.015 0.000 2.046 391 L HA -0.066 4.276 4.340 0.004 0.000 0.208 391 L C 3.020 179.802 176.870 -0.146 0.000 1.077 391 L CA 2.308 57.069 54.840 -0.132 0.000 0.747 391 L CB -0.538 41.387 42.059 -0.223 0.000 0.896 391 L HN 0.215 nan 8.230 nan 0.000 0.432 392 V N -2.673 117.210 119.914 -0.052 0.000 2.427 392 V HA -0.262 3.861 4.120 0.004 0.000 0.248 392 V C 2.265 178.406 176.094 0.078 0.000 1.051 392 V CA 1.791 64.060 62.300 -0.052 0.000 1.048 392 V CB -1.688 30.077 31.823 -0.097 0.000 0.666 392 V HN 0.747 nan 8.190 nan 0.000 0.456 393 W N 3.075 124.357 121.300 -0.030 0.000 2.355 393 W HA -0.191 4.472 4.660 0.005 0.000 0.309 393 W C 2.658 179.035 176.519 -0.237 0.000 1.206 393 W CA 2.443 59.656 57.345 -0.220 0.000 1.284 393 W CB -0.103 28.848 29.460 -0.847 0.000 1.145 393 W HN 0.334 nan 8.180 nan 0.000 0.502 394 R N 0.082 120.402 120.500 -0.300 0.000 2.236 394 R HA 0.032 4.374 4.340 0.004 0.000 0.208 394 R C 1.896 178.037 176.300 -0.265 0.000 1.036 394 R CA 1.325 57.198 56.100 -0.378 0.000 1.001 394 R CB -0.741 29.426 30.300 -0.222 0.000 0.896 394 R HN -0.069 nan 8.270 nan 0.000 0.464 395 S N 1.242 116.805 115.700 -0.227 0.000 2.562 395 S HA 0.032 4.504 4.470 0.004 0.000 0.221 395 S C 1.595 176.126 174.600 -0.115 0.000 0.975 395 S CA 0.217 58.325 58.200 -0.152 0.000 0.918 395 S CB 0.052 63.113 63.200 -0.232 0.000 0.772 395 S HN 0.296 nan 8.310 nan 0.000 0.531 396 M N 1.877 121.351 119.600 -0.211 0.000 2.108 396 M HA -0.127 4.355 4.480 0.004 0.000 0.261 396 M C 1.121 177.284 176.300 -0.229 0.000 1.066 396 M CA 1.655 56.832 55.300 -0.205 0.000 1.107 396 M CB -0.106 32.316 32.600 -0.297 0.000 1.356 396 M HN 0.140 nan 8.290 nan 0.000 0.406 397 E N -0.940 119.063 120.200 -0.329 0.000 2.403 397 E HA 0.015 4.368 4.350 0.004 0.000 0.188 397 E C -0.506 175.667 176.600 -0.711 0.000 1.056 397 E CA -0.030 56.085 56.400 -0.475 0.000 0.892 397 E CB 0.079 29.454 29.700 -0.542 0.000 1.049 397 E HN 0.577 nan 8.360 nan 0.000 0.465 398 H N 0.238 119.211 119.070 -0.162 0.000 2.336 398 H HA 0.221 4.779 4.556 0.004 0.000 0.230 398 H C -2.540 172.718 175.328 -0.117 0.000 1.426 398 H CA -2.214 53.755 56.048 -0.133 0.000 1.359 398 H CB 0.264 29.939 29.762 -0.146 0.000 1.555 398 H HN 0.017 nan 8.280 nan 0.000 0.512 399 P HA -0.058 nan 4.420 nan 0.000 0.261 399 P C 1.226 178.509 177.300 -0.028 0.000 1.173 399 P CA 1.532 64.601 63.100 -0.051 0.000 0.760 399 P CB 0.510 32.174 31.700 -0.060 0.000 0.783 400 G N 1.930 110.710 108.800 -0.034 0.000 2.184 400 G HA2 -0.274 3.688 3.960 0.004 0.000 0.264 400 G HA3 -0.274 3.688 3.960 0.004 0.000 0.264 400 G C -0.006 174.886 174.900 -0.014 0.000 0.975 400 G CA 0.288 45.377 45.100 -0.019 0.000 0.642 400 G HN 0.561 nan 8.290 nan 0.000 0.536 401 K N -0.840 119.540 120.400 -0.034 0.000 2.443 401 K HA 0.783 5.105 4.320 0.004 0.000 0.251 401 K C -0.521 175.987 176.600 -0.153 0.000 0.972 401 K CA -0.970 55.285 56.287 -0.054 0.000 0.833 401 K CB 2.036 34.518 32.500 -0.029 0.000 1.317 401 K HN 0.067 nan 8.250 nan 0.000 0.441 402 L N 2.382 123.461 121.223 -0.239 0.000 2.287 402 L HA 0.339 4.681 4.340 0.004 0.000 0.287 402 L C -0.801 175.791 176.870 -0.463 0.000 1.022 402 L CA -0.979 53.565 54.840 -0.494 0.000 0.814 402 L CB 1.153 42.680 42.059 -0.885 0.000 1.217 402 L HN 0.316 nan 8.230 nan 0.000 0.420 403 L N 3.920 124.868 121.223 -0.458 0.000 2.422 403 L HA 0.230 4.573 4.340 0.004 0.000 0.256 403 L C 0.553 177.216 176.870 -0.345 0.000 1.202 403 L CA 0.429 55.049 54.840 -0.366 0.000 1.119 403 L CB -0.372 41.441 42.059 -0.409 0.000 1.383 403 L HN 0.413 nan 8.230 nan 0.000 0.411 404 F N 1.940 121.804 119.950 -0.143 0.000 2.126 404 F HA 0.023 4.553 4.527 0.004 0.000 0.299 404 F C 1.469 177.212 175.800 -0.096 0.000 1.096 404 F CA 1.222 59.167 58.000 -0.092 0.000 1.255 404 F CB -0.208 38.770 39.000 -0.036 0.000 0.997 404 F HN 0.532 nan 8.300 nan 0.000 0.479 405 A N -1.915 120.930 122.820 0.042 0.000 2.606 405 A HA 0.525 4.847 4.320 0.004 0.000 0.293 405 A C -2.098 175.357 177.584 -0.215 0.000 1.082 405 A CA -1.103 50.862 52.037 -0.119 0.000 0.685 405 A CB 0.451 19.420 19.000 -0.052 0.000 1.284 405 A HN -0.160 nan 8.150 nan 0.000 0.408 406 P HA -0.130 nan 4.420 nan 0.000 0.220 406 P C 0.547 177.778 177.300 -0.114 0.000 1.144 406 P CA 1.797 64.703 63.100 -0.323 0.000 0.800 406 P CB 0.065 31.472 31.700 -0.488 0.000 0.772 407 N N -1.195 117.489 118.700 -0.026 0.000 2.275 407 N HA 0.142 4.885 4.740 0.004 0.000 0.236 407 N C -0.334 175.305 175.510 0.215 0.000 1.154 407 N CA -0.185 52.961 53.050 0.160 0.000 0.866 407 N CB -0.104 38.553 38.487 0.285 0.000 1.093 407 N HN 0.050 nan 8.380 nan 0.000 0.515 408 L N 0.516 121.808 121.223 0.114 0.000 2.490 408 L HA 0.460 4.803 4.340 0.004 0.000 0.261 408 L C -1.924 175.017 176.870 0.119 0.000 1.232 408 L CA -0.629 54.301 54.840 0.150 0.000 0.892 408 L CB 1.122 43.310 42.059 0.216 0.000 1.085 408 L HN 0.069 nan 8.230 nan 0.000 0.491 409 L N 4.027 125.273 121.223 0.039 0.000 2.298 409 L HA 0.677 5.020 4.340 0.004 0.000 0.284 409 L C -1.414 175.488 176.870 0.053 0.000 1.013 409 L CA -0.101 54.737 54.840 -0.004 0.000 0.824 409 L CB 1.243 43.237 42.059 -0.108 0.000 1.221 409 L HN 0.415 nan 8.230 nan 0.000 0.418 410 L N 4.028 125.336 121.223 0.142 0.000 2.346 410 L HA 0.553 4.896 4.340 0.004 0.000 0.274 410 L C -0.707 176.282 176.870 0.198 0.000 1.007 410 L CA -1.012 53.966 54.840 0.230 0.000 0.818 410 L CB 1.990 44.329 42.059 0.467 0.000 1.284 410 L HN 0.617 nan 8.230 nan 0.000 0.424 411 D N 0.561 121.080 120.400 0.198 0.000 2.437 411 D HA 0.215 4.857 4.640 0.004 0.000 0.259 411 D C 0.950 177.425 176.300 0.290 0.000 1.118 411 D CA -0.851 53.251 54.000 0.170 0.000 1.017 411 D CB 0.734 41.589 40.800 0.091 0.000 1.120 411 D HN 0.536 nan 8.370 nan 0.000 0.541 412 R N 0.281 120.915 120.500 0.224 0.000 2.120 412 R HA -0.136 4.206 4.340 0.004 0.000 0.234 412 R C 0.921 177.287 176.300 0.110 0.000 1.123 412 R CA 1.215 57.465 56.100 0.250 0.000 0.975 412 R CB -0.693 29.698 30.300 0.151 0.000 0.866 412 R HN 0.312 nan 8.270 nan 0.000 0.446 413 N N 0.742 119.488 118.700 0.077 0.000 2.309 413 N HA -0.113 4.629 4.740 0.004 0.000 0.182 413 N C 1.396 176.913 175.510 0.011 0.000 1.018 413 N CA 1.257 54.323 53.050 0.027 0.000 0.876 413 N CB 0.056 38.559 38.487 0.027 0.000 0.972 413 N HN 0.444 nan 8.380 nan 0.000 0.434 414 Q N -1.095 118.743 119.800 0.065 0.000 2.369 414 Q HA 0.072 4.415 4.340 0.004 0.000 0.206 414 Q C 1.875 177.813 176.000 -0.104 0.000 0.963 414 Q CA 0.874 56.713 55.803 0.060 0.000 0.894 414 Q CB 0.129 28.968 28.738 0.168 0.000 0.965 414 Q HN 0.405 nan 8.270 nan 0.000 0.475 415 G N 1.025 109.628 108.800 -0.329 0.000 2.464 415 G HA2 -0.168 3.794 3.960 0.004 0.000 0.217 415 G HA3 -0.168 3.794 3.960 0.004 0.000 0.217 415 G C 1.229 175.839 174.900 -0.484 0.000 1.138 415 G CA 0.051 44.570 45.100 -0.969 0.000 0.793 415 G HN 0.153 nan 8.290 nan 0.000 0.539 416 K N -0.085 120.165 120.400 -0.251 0.000 2.281 416 K HA -0.099 4.223 4.320 0.004 0.000 0.203 416 K C 2.374 178.901 176.600 -0.122 0.000 1.046 416 K CA 0.819 57.016 56.287 -0.149 0.000 0.938 416 K CB -0.381 32.069 32.500 -0.082 0.000 0.737 416 K HN 0.319 nan 8.250 nan 0.000 0.458 417 C N 0.755 119.979 119.300 -0.127 0.000 2.398 417 C HA -0.081 4.381 4.460 0.004 0.000 0.282 417 C C 1.248 176.182 174.990 -0.092 0.000 1.275 417 C CA 0.288 59.249 59.018 -0.095 0.000 1.797 417 C CB -0.496 27.190 27.740 -0.090 0.000 1.991 417 C HN 0.069 nan 8.230 nan 0.000 0.505 418 V N 1.198 121.045 119.914 -0.112 0.000 2.448 418 V HA 0.229 4.351 4.120 0.004 0.000 0.295 418 V C 0.082 176.167 176.094 -0.014 0.000 1.025 418 V CA -0.660 61.609 62.300 -0.052 0.000 0.859 418 V CB 1.499 33.306 31.823 -0.027 0.000 0.988 418 V HN 0.364 nan 8.190 nan 0.000 0.431 419 E N 3.633 123.846 120.200 0.021 0.000 2.558 419 E HA 0.142 4.494 4.350 0.004 0.000 0.255 419 E C 1.252 177.943 176.600 0.152 0.000 0.968 419 E CA 1.057 57.485 56.400 0.046 0.000 0.939 419 E CB 0.377 30.100 29.700 0.038 0.000 0.921 419 E HN 1.144 nan 8.360 nan 0.000 0.477 420 G N 4.319 113.137 108.800 0.030 0.000 2.189 420 G HA2 -0.353 3.609 3.960 0.004 0.000 0.267 420 G HA3 -0.353 3.609 3.960 0.004 0.000 0.267 420 G C 0.681 175.317 174.900 -0.440 0.000 0.975 420 G CA 0.656 45.699 45.100 -0.096 0.000 0.644 420 G HN 0.640 nan 8.290 nan 0.000 0.537 421 M N -0.172 119.257 119.600 -0.286 0.000 2.447 421 M HA 0.302 4.784 4.480 0.004 0.000 0.264 421 M C 2.360 178.490 176.300 -0.283 0.000 1.095 421 M CA 1.524 56.613 55.300 -0.352 0.000 1.125 421 M CB 0.092 32.589 32.600 -0.172 0.000 1.389 421 M HN 0.242 nan 8.290 nan 0.000 0.459 422 V N 0.726 120.496 119.914 -0.241 0.000 2.626 422 V HA -0.238 3.885 4.120 0.004 0.000 0.252 422 V C 1.550 177.626 176.094 -0.030 0.000 1.067 422 V CA 2.057 64.265 62.300 -0.155 0.000 1.081 422 V CB -0.320 31.433 31.823 -0.116 0.000 0.686 422 V HN 0.497 nan 8.190 nan 0.000 0.468 423 E N 0.207 120.362 120.200 -0.075 0.000 2.085 423 E HA -0.189 4.164 4.350 0.004 0.000 0.194 423 E C 2.045 178.642 176.600 -0.005 0.000 0.994 423 E CA 1.819 58.193 56.400 -0.043 0.000 0.801 423 E CB -0.256 29.396 29.700 -0.080 0.000 0.743 423 E HN 0.524 nan 8.360 nan 0.000 0.453 424 I N -0.138 120.422 120.570 -0.016 0.000 2.202 424 I HA -0.192 3.980 4.170 0.004 0.000 0.242 424 I C 2.127 178.356 176.117 0.188 0.000 1.091 424 I CA 1.278 62.614 61.300 0.060 0.000 1.368 424 I CB -1.170 36.866 38.000 0.061 0.000 1.058 424 I HN 0.120 nan 8.210 nan 0.000 0.410 425 F N 1.717 121.664 119.950 -0.005 0.000 2.091 425 F HA -0.301 4.229 4.527 0.004 0.000 0.299 425 F C 2.430 178.224 175.800 -0.011 0.000 1.103 425 F CA 1.375 59.391 58.000 0.025 0.000 1.228 425 F CB -0.201 38.829 39.000 0.049 0.000 0.984 425 F HN 0.148 nan 8.300 nan 0.000 0.477 426 D N -0.090 120.414 120.400 0.172 0.000 2.144 426 D HA -0.181 4.461 4.640 0.004 0.000 0.199 426 D C 2.227 178.541 176.300 0.023 0.000 0.984 426 D CA 1.293 55.337 54.000 0.074 0.000 0.834 426 D CB -0.296 40.535 40.800 0.051 0.000 0.955 426 D HN 0.315 nan 8.370 nan 0.000 0.465 427 M N -0.224 119.392 119.600 0.026 0.000 2.156 427 M HA -0.062 4.420 4.480 0.004 0.000 0.264 427 M C 2.285 178.554 176.300 -0.052 0.000 1.067 427 M CA 0.842 56.143 55.300 0.002 0.000 1.131 427 M CB -0.181 32.439 32.600 0.032 0.000 1.368 427 M HN -0.016 nan 8.290 nan 0.000 0.416 428 L N 0.194 121.379 121.223 -0.064 0.000 2.042 428 L HA -0.224 4.118 4.340 0.004 0.000 0.210 428 L C 2.384 179.151 176.870 -0.173 0.000 1.076 428 L CA 1.221 55.978 54.840 -0.139 0.000 0.749 428 L CB -0.686 41.266 42.059 -0.179 0.000 0.893 428 L HN 0.303 nan 8.230 nan 0.000 0.432 429 L N -0.521 120.621 121.223 -0.135 0.000 2.046 429 L HA -0.212 4.130 4.340 0.004 0.000 0.208 429 L C 2.870 179.665 176.870 -0.125 0.000 1.077 429 L CA 1.219 55.983 54.840 -0.127 0.000 0.747 429 L CB -0.729 41.288 42.059 -0.070 0.000 0.896 429 L HN 0.251 nan 8.230 nan 0.000 0.432 430 A N -0.463 122.292 122.820 -0.109 0.000 1.933 430 A HA -0.200 4.122 4.320 0.004 0.000 0.218 430 A C 2.357 179.827 177.584 -0.191 0.000 1.175 430 A CA 2.331 54.295 52.037 -0.122 0.000 0.628 430 A CB -0.897 18.045 19.000 -0.096 0.000 0.814 430 A HN 0.422 nan 8.150 nan 0.000 0.444 431 T N -0.742 113.664 114.554 -0.246 0.000 2.777 431 T HA -0.115 4.237 4.350 0.004 0.000 0.266 431 T C 2.237 176.631 174.700 -0.510 0.000 1.040 431 T CA 1.541 63.393 62.100 -0.414 0.000 1.141 431 T CB -0.359 68.243 68.868 -0.442 0.000 0.868 431 T HN 0.478 nan 8.240 nan 0.000 0.444 432 S N 0.836 116.332 115.700 -0.340 0.000 2.370 432 S HA -0.157 4.315 4.470 0.004 0.000 0.226 432 S C 2.376 176.899 174.600 -0.127 0.000 1.033 432 S CA 1.723 59.790 58.200 -0.221 0.000 1.011 432 S CB -0.623 62.473 63.200 -0.173 0.000 0.852 432 S HN 0.492 nan 8.310 nan 0.000 0.457 433 S N 0.692 116.314 115.700 -0.129 0.000 2.368 433 S HA -0.139 4.333 4.470 0.004 0.000 0.225 433 S C 2.010 176.579 174.600 -0.052 0.000 1.030 433 S CA 1.670 59.821 58.200 -0.080 0.000 0.999 433 S CB -0.456 62.696 63.200 -0.080 0.000 0.844 433 S HN 0.545 nan 8.310 nan 0.000 0.459 434 R N 0.548 120.992 120.500 -0.093 0.000 2.081 434 R HA 0.074 4.417 4.340 0.004 0.000 0.235 434 R C 2.010 178.396 176.300 0.144 0.000 1.131 434 R CA 1.925 58.007 56.100 -0.029 0.000 0.960 434 R CB -1.098 29.137 30.300 -0.109 0.000 0.856 434 R HN 0.611 nan 8.270 nan 0.000 0.436 435 F N 0.007 119.949 119.950 -0.013 0.000 2.126 435 F HA -0.213 4.316 4.527 0.004 0.000 0.299 435 F C 2.629 178.430 175.800 0.001 0.000 1.096 435 F CA 1.050 59.065 58.000 0.025 0.000 1.255 435 F CB -0.232 38.807 39.000 0.065 0.000 0.997 435 F HN 0.137 nan 8.300 nan 0.000 0.479 436 R N 0.834 121.422 120.500 0.148 0.000 2.096 436 R HA -0.232 4.110 4.340 0.004 0.000 0.235 436 R C 2.250 178.567 176.300 0.030 0.000 1.127 436 R CA 1.713 57.835 56.100 0.038 0.000 0.968 436 R CB -0.311 29.976 30.300 -0.022 0.000 0.861 436 R HN 0.335 nan 8.270 nan 0.000 0.440 437 M N -0.478 119.144 119.600 0.037 0.000 2.254 437 M HA -0.069 4.413 4.480 0.004 0.000 0.265 437 M C 1.656 177.974 176.300 0.030 0.000 1.066 437 M CA 1.606 56.918 55.300 0.019 0.000 1.123 437 M CB 0.126 32.730 32.600 0.008 0.000 1.388 437 M HN 0.109 nan 8.290 nan 0.000 0.425 438 M N 0.191 119.829 119.600 0.064 0.000 2.619 438 M HA 0.017 4.499 4.480 0.004 0.000 0.251 438 M C 0.380 176.704 176.300 0.040 0.000 1.106 438 M CA 0.273 55.607 55.300 0.057 0.000 1.086 438 M CB -0.322 32.334 32.600 0.093 0.000 1.465 438 M HN 0.474 nan 8.290 nan 0.000 0.506 439 N N 1.724 120.448 118.700 0.041 0.000 2.740 439 N HA -0.170 4.572 4.740 0.004 0.000 0.248 439 N C -0.679 174.858 175.510 0.045 0.000 1.062 439 N CA 0.177 53.244 53.050 0.029 0.000 0.704 439 N CB -1.230 37.263 38.487 0.011 0.000 0.968 439 N HN 0.299 nan 8.380 nan 0.000 0.547 440 L N 0.408 121.667 121.223 0.060 0.000 2.559 440 L HA 0.096 4.438 4.340 0.004 0.000 0.282 440 L C 0.432 177.397 176.870 0.159 0.000 1.232 440 L CA 0.840 55.703 54.840 0.037 0.000 0.885 440 L CB 0.511 42.501 42.059 -0.115 0.000 1.131 440 L HN 0.164 nan 8.230 nan 0.000 0.498 441 Q N 3.305 123.158 119.800 0.088 0.000 2.226 441 Q HA 0.325 4.668 4.340 0.004 0.000 0.256 441 Q C 0.974 176.986 176.000 0.019 0.000 0.962 441 Q CA 0.257 56.130 55.803 0.117 0.000 0.887 441 Q CB 1.536 30.300 28.738 0.043 0.000 1.282 441 Q HN 0.892 nan 8.270 nan 0.000 0.449 442 G N 1.590 110.439 108.800 0.082 0.000 2.442 442 G HA2 -0.298 3.665 3.960 0.004 0.000 0.219 442 G HA3 -0.298 3.665 3.960 0.004 0.000 0.219 442 G C 0.948 175.767 174.900 -0.134 0.000 1.141 442 G CA 0.925 45.933 45.100 -0.153 0.000 0.763 442 G HN 0.541 nan 8.290 nan 0.000 0.554 443 E N 0.615 120.787 120.200 -0.048 0.000 2.110 443 E HA -0.025 4.327 4.350 0.004 0.000 0.193 443 E C 2.445 179.000 176.600 -0.076 0.000 0.988 443 E CA 1.169 57.544 56.400 -0.042 0.000 0.804 443 E CB -0.148 29.547 29.700 -0.008 0.000 0.745 443 E HN 0.617 nan 8.360 nan 0.000 0.458 444 E N -0.195 119.953 120.200 -0.087 0.000 2.047 444 E HA -0.166 4.186 4.350 0.004 0.000 0.191 444 E C 1.839 178.338 176.600 -0.169 0.000 0.987 444 E CA 0.846 57.182 56.400 -0.106 0.000 0.799 444 E CB -0.255 29.390 29.700 -0.091 0.000 0.752 444 E HN 0.233 nan 8.360 nan 0.000 0.449 445 F N 2.013 121.708 119.950 -0.426 0.000 2.091 445 F HA -0.247 4.282 4.527 0.004 0.000 0.299 445 F C 2.194 177.766 175.800 -0.380 0.000 1.103 445 F CA 1.705 59.368 58.000 -0.561 0.000 1.228 445 F CB -0.435 37.873 39.000 -1.153 0.000 0.984 445 F HN -0.076 nan 8.300 nan 0.000 0.477 446 V N -2.037 117.582 119.914 -0.492 0.000 2.667 446 V HA -0.190 3.932 4.120 0.004 0.000 0.252 446 V C 2.389 178.313 176.094 -0.283 0.000 1.065 446 V CA 1.457 63.471 62.300 -0.478 0.000 1.083 446 V CB -1.800 29.918 31.823 -0.175 0.000 0.692 446 V HN 0.517 nan 8.190 nan 0.000 0.468 447 C N 0.466 119.645 119.300 -0.202 0.000 2.432 447 C HA -0.037 4.425 4.460 0.004 0.000 0.277 447 C C 2.765 177.671 174.990 -0.140 0.000 1.249 447 C CA 1.364 60.306 59.018 -0.127 0.000 1.725 447 C CB -1.221 26.469 27.740 -0.083 0.000 2.028 447 C HN 0.601 nan 8.230 nan 0.000 0.477 448 L N 0.723 121.831 121.223 -0.191 0.000 2.042 448 L HA -0.216 4.127 4.340 0.004 0.000 0.210 448 L C 2.652 179.422 176.870 -0.167 0.000 1.076 448 L CA 1.781 56.531 54.840 -0.151 0.000 0.749 448 L CB -0.722 41.252 42.059 -0.142 0.000 0.893 448 L HN 0.428 nan 8.230 nan 0.000 0.432 449 K N -0.281 119.918 120.400 -0.334 0.000 2.097 449 K HA -0.128 4.195 4.320 0.004 0.000 0.205 449 K C 2.241 178.885 176.600 0.073 0.000 1.050 449 K CA 1.406 57.544 56.287 -0.247 0.000 0.938 449 K CB 0.087 32.228 32.500 -0.600 0.000 0.718 449 K HN 0.104 nan 8.250 nan 0.000 0.442 450 S N 0.955 116.709 115.700 0.089 0.000 2.383 450 S HA -0.075 4.398 4.470 0.004 0.000 0.227 450 S C 1.795 176.405 174.600 0.018 0.000 1.026 450 S CA 1.094 59.341 58.200 0.079 0.000 0.981 450 S CB -0.188 62.998 63.200 -0.023 0.000 0.818 450 S HN 0.267 nan 8.310 nan 0.000 0.472 451 I N 1.265 121.830 120.570 -0.008 0.000 2.226 451 I HA -0.206 3.966 4.170 0.004 0.000 0.245 451 I C 2.013 178.131 176.117 0.002 0.000 1.100 451 I CA 1.171 62.465 61.300 -0.009 0.000 1.374 451 I CB -0.406 37.584 38.000 -0.016 0.000 1.057 451 I HN 0.255 nan 8.210 nan 0.000 0.413 452 I N 0.174 120.749 120.570 0.008 0.000 2.118 452 I HA -0.339 3.834 4.170 0.004 0.000 0.241 452 I C 2.566 178.703 176.117 0.034 0.000 1.070 452 I CA 1.385 62.690 61.300 0.010 0.000 1.327 452 I CB -0.385 37.617 38.000 0.004 0.000 1.034 452 I HN 0.248 nan 8.210 nan 0.000 0.405 453 L N 0.690 121.966 121.223 0.090 0.000 2.013 453 L HA -0.229 4.113 4.340 0.004 0.000 0.212 453 L C 2.232 179.156 176.870 0.090 0.000 1.073 453 L CA 2.015 56.916 54.840 0.101 0.000 0.753 453 L CB -0.469 41.628 42.059 0.063 0.000 0.890 453 L HN 0.155 nan 8.230 nan 0.000 0.432 454 L N -0.916 120.345 121.223 0.064 0.000 2.209 454 L HA -0.063 4.279 4.340 0.004 0.000 0.207 454 L C 2.167 179.053 176.870 0.026 0.000 1.094 454 L CA 1.090 55.972 54.840 0.071 0.000 0.790 454 L CB -0.461 41.613 42.059 0.025 0.000 0.932 454 L HN 0.406 nan 8.230 nan 0.000 0.447 455 N N -0.675 118.019 118.700 -0.010 0.000 2.336 455 N HA -0.099 4.643 4.740 0.004 0.000 0.177 455 N C 1.838 177.295 175.510 -0.088 0.000 1.018 455 N CA 1.008 54.024 53.050 -0.057 0.000 0.878 455 N CB 0.205 38.651 38.487 -0.067 0.000 0.997 455 N HN -0.029 nan 8.380 nan 0.000 0.433 456 S N -1.320 114.339 115.700 -0.069 0.000 2.423 456 S HA 0.036 4.509 4.470 0.004 0.000 0.231 456 S C 1.544 176.078 174.600 -0.111 0.000 1.014 456 S CA 1.119 59.258 58.200 -0.102 0.000 0.965 456 S CB -0.259 62.889 63.200 -0.087 0.000 0.785 456 S HN 0.576 nan 8.310 nan 0.000 0.495 457 G N -0.103 108.632 108.800 -0.108 0.000 3.277 457 G HA2 0.167 4.129 3.960 0.004 0.000 0.243 457 G HA3 0.167 4.129 3.960 0.004 0.000 0.243 457 G C 0.923 175.771 174.900 -0.087 0.000 1.107 457 G CA -0.125 44.878 45.100 -0.162 0.000 0.771 457 G HN 0.354 nan 8.290 nan 0.000 0.544 458 V N -0.159 119.790 119.914 0.058 0.000 3.141 458 V HA 0.028 4.150 4.120 0.004 0.000 0.265 458 V C 1.706 178.110 176.094 0.516 0.000 1.126 458 V CA 1.013 63.493 62.300 0.301 0.000 1.141 458 V CB -0.455 31.523 31.823 0.258 0.000 0.743 458 V HN 0.441 nan 8.190 nan 0.000 0.492 459 Y N 0.559 120.926 120.300 0.112 0.000 2.500 459 Y HA 0.155 4.707 4.550 0.003 0.000 0.270 459 Y C 2.267 178.226 175.900 0.098 0.000 1.134 459 Y CA 0.809 58.983 58.100 0.124 0.000 1.293 459 Y CB -0.457 38.059 38.460 0.094 0.000 1.063 459 Y HN 0.483 nan 8.280 nan 0.000 0.534 460 T N -3.229 111.451 114.554 0.210 0.000 3.174 460 T HA 0.244 4.596 4.350 0.004 0.000 0.269 460 T C -0.005 174.703 174.700 0.013 0.000 1.017 460 T CA -0.264 61.922 62.100 0.145 0.000 0.899 460 T CB -1.091 67.884 68.868 0.178 0.000 1.077 460 T HN -0.161 nan 8.240 nan 0.000 0.552 461 F N 1.908 121.837 119.950 -0.035 0.000 2.529 461 F HA 0.323 4.852 4.527 0.004 0.000 0.365 461 F C 1.687 177.455 175.800 -0.052 0.000 1.102 461 F CA -1.105 56.757 58.000 -0.231 0.000 1.271 461 F CB 0.393 39.282 39.000 -0.186 0.000 1.120 461 F HN -0.046 nan 8.300 nan 0.000 0.579 462 L N 0.806 122.120 121.223 0.150 0.000 1.934 462 L HA -0.214 4.128 4.340 0.004 0.000 0.227 462 L C 1.641 178.568 176.870 0.095 0.000 1.084 462 L CA 1.188 56.094 54.840 0.109 0.000 0.790 462 L CB -1.330 40.781 42.059 0.087 0.000 0.896 462 L HN 0.514 nan 8.230 nan 0.000 0.437 463 S N -1.110 114.642 115.700 0.086 0.000 2.611 463 S HA 0.082 4.554 4.470 0.004 0.000 0.252 463 S C 0.701 175.323 174.600 0.037 0.000 1.369 463 S CA 0.199 58.427 58.200 0.047 0.000 0.975 463 S CB 0.437 63.654 63.200 0.028 0.000 0.937 463 S HN 0.405 nan 8.310 nan 0.000 0.584 464 S N 0.374 116.081 115.700 0.011 0.000 2.865 464 S HA 0.131 4.603 4.470 0.004 0.000 0.240 464 S C -0.043 174.550 174.600 -0.012 0.000 0.795 464 S CA -0.485 57.715 58.200 0.001 0.000 1.073 464 S CB 0.296 63.500 63.200 0.008 0.000 1.393 464 S HN 0.932 nan 8.310 nan 0.000 0.491 465 T N 0.048 114.591 114.554 -0.020 0.000 2.663 465 T HA 0.252 4.604 4.350 0.004 0.000 0.325 465 T C 1.374 176.056 174.700 -0.030 0.000 1.059 465 T CA -0.390 61.695 62.100 -0.025 0.000 1.039 465 T CB 0.301 69.150 68.868 -0.031 0.000 0.996 465 T HN 0.035 nan 8.240 nan 0.000 0.539 466 L N 0.731 121.937 121.223 -0.029 0.000 1.989 466 L HA 0.000 4.343 4.340 0.004 0.000 0.211 466 L C 2.780 179.626 176.870 -0.040 0.000 1.071 466 L CA 2.040 56.862 54.840 -0.029 0.000 0.749 466 L CB -1.104 40.940 42.059 -0.025 0.000 0.890 466 L HN 0.910 nan 8.230 nan 0.000 0.431 467 K N -1.295 119.077 120.400 -0.047 0.000 2.044 467 K HA -0.227 4.096 4.320 0.004 0.000 0.210 467 K C 2.361 178.906 176.600 -0.091 0.000 1.049 467 K CA 1.722 57.971 56.287 -0.064 0.000 0.927 467 K CB -0.331 32.133 32.500 -0.060 0.000 0.713 467 K HN 0.437 nan 8.250 nan 0.000 0.443 468 S N 0.589 116.232 115.700 -0.094 0.000 2.368 468 S HA -0.118 4.354 4.470 0.004 0.000 0.225 468 S C 1.972 176.500 174.600 -0.119 0.000 1.030 468 S CA 1.152 59.264 58.200 -0.146 0.000 0.999 468 S CB -0.234 62.904 63.200 -0.104 0.000 0.844 468 S HN 0.340 nan 8.310 nan 0.000 0.459 469 L N 0.986 122.172 121.223 -0.061 0.000 2.056 469 L HA -0.064 4.279 4.340 0.004 0.000 0.207 469 L C 2.753 179.611 176.870 -0.021 0.000 1.078 469 L CA 1.618 56.441 54.840 -0.029 0.000 0.749 469 L CB -0.602 41.447 42.059 -0.016 0.000 0.901 469 L HN 0.374 nan 8.230 nan 0.000 0.433 470 E N -0.175 120.005 120.200 -0.034 0.000 2.085 470 E HA -0.219 4.133 4.350 0.004 0.000 0.194 470 E C 2.132 178.723 176.600 -0.015 0.000 0.994 470 E CA 1.087 57.474 56.400 -0.021 0.000 0.801 470 E CB -0.066 29.610 29.700 -0.040 0.000 0.743 470 E HN 0.459 nan 8.360 nan 0.000 0.453 471 E N 1.178 121.334 120.200 -0.075 0.000 2.038 471 E HA -0.195 4.157 4.350 0.004 0.000 0.195 471 E C 2.009 178.592 176.600 -0.028 0.000 1.000 471 E CA 1.041 57.385 56.400 -0.094 0.000 0.803 471 E CB -0.161 29.382 29.700 -0.262 0.000 0.750 471 E HN 0.256 nan 8.360 nan 0.000 0.448 472 K N 0.660 121.033 120.400 -0.044 0.000 2.063 472 K HA -0.184 4.138 4.320 0.004 0.000 0.208 472 K C 1.988 178.678 176.600 0.150 0.000 1.048 472 K CA 1.450 57.778 56.287 0.069 0.000 0.928 472 K CB -0.203 32.376 32.500 0.131 0.000 0.713 472 K HN 0.039 nan 8.250 nan 0.000 0.442 473 D N 0.476 120.950 120.400 0.123 0.000 2.104 473 D HA -0.217 4.426 4.640 0.004 0.000 0.194 473 D C 1.938 178.318 176.300 0.134 0.000 0.994 473 D CA 1.239 55.321 54.000 0.136 0.000 0.830 473 D CB -0.081 40.770 40.800 0.086 0.000 0.959 473 D HN 0.276 nan 8.370 nan 0.000 0.452 474 H N 0.168 119.249 119.070 0.018 0.000 2.353 474 H HA -0.099 4.459 4.556 0.003 0.000 0.300 474 H C 2.343 177.675 175.328 0.007 0.000 1.090 474 H CA 1.441 57.491 56.048 0.003 0.000 1.327 474 H CB -0.230 29.514 29.762 -0.029 0.000 1.383 474 H HN 0.229 nan 8.280 nan 0.000 0.508 475 I N 0.232 120.742 120.570 -0.099 0.000 2.208 475 I HA -0.302 3.870 4.170 0.004 0.000 0.245 475 I C 2.388 178.398 176.117 -0.177 0.000 1.097 475 I CA 1.619 62.811 61.300 -0.181 0.000 1.363 475 I CB -0.462 37.476 38.000 -0.104 0.000 1.051 475 I HN 0.339 nan 8.210 nan 0.000 0.413 476 H N -0.097 118.975 119.070 0.004 0.000 2.423 476 H HA -0.045 4.513 4.556 0.004 0.000 0.297 476 H C 2.428 177.743 175.328 -0.021 0.000 1.075 476 H CA 1.003 57.063 56.048 0.021 0.000 1.342 476 H CB 0.117 29.910 29.762 0.052 0.000 1.395 476 H HN 0.148 nan 8.280 nan 0.000 0.530 477 R N -0.047 120.481 120.500 0.047 0.000 2.081 477 R HA -0.104 4.238 4.340 0.004 0.000 0.235 477 R C 2.191 178.446 176.300 -0.075 0.000 1.131 477 R CA 1.355 57.448 56.100 -0.012 0.000 0.960 477 R CB -0.198 30.091 30.300 -0.019 0.000 0.856 477 R HN 0.180 nan 8.270 nan 0.000 0.436 478 V N 1.468 121.270 119.914 -0.188 0.000 2.427 478 V HA -0.209 3.914 4.120 0.004 0.000 0.248 478 V C 2.328 178.375 176.094 -0.078 0.000 1.051 478 V CA 1.455 63.655 62.300 -0.167 0.000 1.048 478 V CB -0.414 31.258 31.823 -0.251 0.000 0.666 478 V HN 0.281 nan 8.190 nan 0.000 0.456 479 L N -0.142 121.051 121.223 -0.050 0.000 2.079 479 L HA -0.213 4.130 4.340 0.004 0.000 0.210 479 L C 2.380 179.259 176.870 0.016 0.000 1.081 479 L CA 1.570 56.407 54.840 -0.005 0.000 0.752 479 L CB -0.689 41.392 42.059 0.036 0.000 0.896 479 L HN 0.334 nan 8.230 nan 0.000 0.433 480 D N -0.066 120.349 120.400 0.026 0.000 2.117 480 D HA -0.212 4.431 4.640 0.004 0.000 0.197 480 D C 2.119 178.424 176.300 0.008 0.000 0.987 480 D CA 1.170 55.186 54.000 0.026 0.000 0.829 480 D CB -0.003 40.814 40.800 0.029 0.000 0.961 480 D HN 0.107 nan 8.370 nan 0.000 0.460 481 K N 0.830 121.225 120.400 -0.009 0.000 2.097 481 K HA -0.009 4.313 4.320 0.004 0.000 0.205 481 K C 1.970 178.563 176.600 -0.012 0.000 1.050 481 K CA 0.767 57.045 56.287 -0.015 0.000 0.938 481 K CB -0.404 32.080 32.500 -0.028 0.000 0.718 481 K HN 0.134 nan 8.250 nan 0.000 0.442 482 I N 0.493 121.053 120.570 -0.015 0.000 2.315 482 I HA -0.239 3.933 4.170 0.004 0.000 0.248 482 I C 1.790 177.908 176.117 0.002 0.000 1.117 482 I CA 1.375 62.667 61.300 -0.013 0.000 1.404 482 I CB -0.481 37.505 38.000 -0.023 0.000 1.071 482 I HN 0.205 nan 8.210 nan 0.000 0.419 483 T N 0.252 114.812 114.554 0.010 0.000 2.674 483 T HA -0.188 4.164 4.350 0.004 0.000 0.265 483 T C 1.502 176.219 174.700 0.029 0.000 1.039 483 T CA 1.671 63.784 62.100 0.022 0.000 1.150 483 T CB -0.366 68.520 68.868 0.029 0.000 0.864 483 T HN 0.303 nan 8.240 nan 0.000 0.427 484 D N 0.919 121.334 120.400 0.025 0.000 2.158 484 D HA -0.086 4.557 4.640 0.004 0.000 0.197 484 D C 2.264 178.597 176.300 0.055 0.000 0.995 484 D CA 1.246 55.265 54.000 0.033 0.000 0.846 484 D CB -0.629 40.178 40.800 0.013 0.000 0.941 484 D HN 0.357 nan 8.370 nan 0.000 0.456 485 T N 0.814 115.392 114.554 0.040 0.000 2.737 485 T HA -0.032 4.320 4.350 0.004 0.000 0.265 485 T C 2.244 177.002 174.700 0.097 0.000 1.038 485 T CA 0.396 62.537 62.100 0.068 0.000 1.144 485 T CB -0.239 68.644 68.868 0.025 0.000 0.866 485 T HN 0.120 nan 8.240 nan 0.000 0.434 486 L N 0.590 121.842 121.223 0.049 0.000 2.042 486 L HA -0.079 4.263 4.340 0.004 0.000 0.210 486 L C 2.475 179.366 176.870 0.036 0.000 1.076 486 L CA 0.993 55.850 54.840 0.028 0.000 0.749 486 L CB -0.483 41.582 42.059 0.011 0.000 0.893 486 L HN 0.254 nan 8.230 nan 0.000 0.432 487 I N -0.683 119.919 120.570 0.054 0.000 2.315 487 I HA -0.290 3.882 4.170 0.004 0.000 0.248 487 I C 2.509 178.660 176.117 0.055 0.000 1.117 487 I CA 1.516 62.847 61.300 0.051 0.000 1.404 487 I CB -1.101 36.935 38.000 0.060 0.000 1.071 487 I HN 0.409 nan 8.210 nan 0.000 0.419 488 H N 1.473 120.546 119.070 0.004 0.000 2.353 488 H HA -0.122 4.437 4.556 0.005 0.000 0.300 488 H C 2.223 177.551 175.328 0.001 0.000 1.090 488 H CA 1.682 57.732 56.048 0.003 0.000 1.327 488 H CB -0.273 29.489 29.762 0.001 0.000 1.383 488 H HN 0.180 nan 8.280 nan 0.000 0.508 489 L N -0.385 120.758 121.223 -0.135 0.000 2.012 489 L HA -0.229 4.113 4.340 0.004 0.000 0.210 489 L C 2.646 179.424 176.870 -0.153 0.000 1.073 489 L CA 1.882 56.622 54.840 -0.166 0.000 0.748 489 L CB -0.367 41.673 42.059 -0.031 0.000 0.891 489 L HN 0.436 nan 8.230 nan 0.000 0.431 490 M N -1.229 118.318 119.600 -0.087 0.000 2.200 490 M HA -0.110 4.372 4.480 0.004 0.000 0.265 490 M C 2.475 178.731 176.300 -0.073 0.000 1.066 490 M CA 1.534 56.797 55.300 -0.062 0.000 1.127 490 M CB -0.476 32.106 32.600 -0.030 0.000 1.379 490 M HN 0.287 nan 8.290 nan 0.000 0.420 491 A N 1.423 124.191 122.820 -0.086 0.000 1.898 491 A HA -0.194 4.128 4.320 0.004 0.000 0.216 491 A C 2.146 179.666 177.584 -0.107 0.000 1.181 491 A CA 1.983 53.977 52.037 -0.072 0.000 0.620 491 A CB -0.688 18.288 19.000 -0.040 0.000 0.819 491 A HN 0.530 nan 8.150 nan 0.000 0.442 492 K N 0.094 120.368 120.400 -0.209 0.000 2.211 492 K HA -0.032 4.290 4.320 0.004 0.000 0.204 492 K C 1.624 178.160 176.600 -0.106 0.000 1.047 492 K CA 1.499 57.673 56.287 -0.188 0.000 0.935 492 K CB -0.338 31.978 32.500 -0.307 0.000 0.728 492 K HN 0.295 nan 8.250 nan 0.000 0.452 493 A N 0.351 123.116 122.820 -0.093 0.000 2.208 493 A HA 0.242 4.564 4.320 0.004 0.000 0.209 493 A C 1.509 179.068 177.584 -0.041 0.000 1.161 493 A CA 0.604 52.607 52.037 -0.057 0.000 0.782 493 A CB -0.506 18.463 19.000 -0.051 0.000 0.816 493 A HN 0.651 nan 8.150 nan 0.000 0.477 494 G N -0.942 107.833 108.800 -0.042 0.000 2.136 494 G HA2 -0.208 3.754 3.960 0.004 0.000 0.242 494 G HA3 -0.208 3.754 3.960 0.004 0.000 0.242 494 G C 0.090 174.976 174.900 -0.023 0.000 0.989 494 G CA 0.213 45.296 45.100 -0.028 0.000 0.682 494 G HN 0.445 nan 8.290 nan 0.000 0.522 495 L N 1.536 122.743 121.223 -0.027 0.000 2.461 495 L HA 0.375 4.718 4.340 0.004 0.000 0.272 495 L C 1.756 178.616 176.870 -0.016 0.000 1.197 495 L CA 0.185 55.010 54.840 -0.024 0.000 0.836 495 L CB 0.206 42.248 42.059 -0.030 0.000 1.105 495 L HN 0.436 nan 8.230 nan 0.000 0.477 496 T N -1.054 113.492 114.554 -0.013 0.000 2.748 496 T HA 0.066 4.418 4.350 0.004 0.000 0.304 496 T C 1.143 175.851 174.700 0.013 0.000 1.041 496 T CA -0.781 61.319 62.100 0.000 0.000 1.033 496 T CB 0.895 69.764 68.868 0.002 0.000 0.995 496 T HN 0.393 nan 8.240 nan 0.000 0.536 497 L N 0.678 121.924 121.223 0.039 0.000 2.013 497 L HA -0.139 4.203 4.340 0.004 0.000 0.212 497 L C 2.950 179.907 176.870 0.146 0.000 1.073 497 L CA 1.930 56.819 54.840 0.081 0.000 0.753 497 L CB -1.396 40.711 42.059 0.081 0.000 0.890 497 L HN 0.933 nan 8.230 nan 0.000 0.432 498 Q N -1.198 118.670 119.800 0.113 0.000 2.084 498 Q HA -0.262 4.080 4.340 0.004 0.000 0.202 498 Q C 2.149 177.966 176.000 -0.304 0.000 0.978 498 Q CA 1.943 57.764 55.803 0.031 0.000 0.844 498 Q CB -0.023 28.750 28.738 0.059 0.000 0.898 498 Q HN 0.640 nan 8.270 nan 0.000 0.426 499 Q N -0.319 119.393 119.800 -0.146 0.000 2.224 499 Q HA -0.186 4.156 4.340 0.004 0.000 0.203 499 Q C 2.064 177.983 176.000 -0.135 0.000 0.970 499 Q CA 1.214 56.927 55.803 -0.150 0.000 0.865 499 Q CB 0.070 28.763 28.738 -0.074 0.000 0.922 499 Q HN 0.459 nan 8.270 nan 0.000 0.445 500 Q N -0.169 119.590 119.800 -0.070 0.000 2.020 500 Q HA -0.206 4.136 4.340 0.004 0.000 0.202 500 Q C 2.203 178.204 176.000 0.002 0.000 0.982 500 Q CA 1.677 57.473 55.803 -0.012 0.000 0.838 500 Q CB -0.272 28.488 28.738 0.036 0.000 0.899 500 Q HN 0.692 nan 8.270 nan 0.000 0.423 501 H N -0.165 118.910 119.070 0.009 0.000 2.395 501 H HA -0.010 4.549 4.556 0.004 0.000 0.299 501 H C 1.635 176.971 175.328 0.014 0.000 1.070 501 H CA 1.048 57.103 56.048 0.012 0.000 1.356 501 H CB -0.079 29.690 29.762 0.012 0.000 1.401 501 H HN 0.307 nan 8.280 nan 0.000 0.524 502 Q N 0.740 120.288 119.800 -0.420 0.000 2.061 502 Q HA -0.124 4.219 4.340 0.004 0.000 0.204 502 Q C 2.619 178.573 176.000 -0.076 0.000 0.984 502 Q CA 1.396 57.068 55.803 -0.218 0.000 0.846 502 Q CB -0.037 28.535 28.738 -0.277 0.000 0.902 502 Q HN 0.435 nan 8.270 nan 0.000 0.421 503 R N 0.498 120.956 120.500 -0.070 0.000 2.092 503 R HA -0.137 4.205 4.340 0.004 0.000 0.231 503 R C 2.307 178.609 176.300 0.003 0.000 1.119 503 R CA 0.747 56.832 56.100 -0.025 0.000 0.970 503 R CB -0.189 30.095 30.300 -0.028 0.000 0.864 503 R HN 0.208 nan 8.270 nan 0.000 0.440 504 L N 0.758 121.991 121.223 0.015 0.000 2.012 504 L HA -0.124 4.218 4.340 0.004 0.000 0.210 504 L C 2.222 179.119 176.870 0.044 0.000 1.073 504 L CA 2.272 57.132 54.840 0.034 0.000 0.748 504 L CB -0.643 41.448 42.059 0.053 0.000 0.891 504 L HN 0.206 nan 8.230 nan 0.000 0.431 505 A N -1.078 121.774 122.820 0.053 0.000 1.902 505 A HA -0.259 4.063 4.320 0.004 0.000 0.217 505 A C 2.171 179.789 177.584 0.057 0.000 1.181 505 A CA 1.801 53.874 52.037 0.059 0.000 0.623 505 A CB -0.636 18.406 19.000 0.070 0.000 0.818 505 A HN 0.667 nan 8.150 nan 0.000 0.443 506 Q N -0.237 119.591 119.800 0.047 0.000 2.061 506 Q HA -0.145 4.198 4.340 0.004 0.000 0.204 506 Q C 2.082 178.132 176.000 0.083 0.000 0.984 506 Q CA 1.703 57.541 55.803 0.059 0.000 0.846 506 Q CB -0.420 28.343 28.738 0.043 0.000 0.902 506 Q HN 0.687 nan 8.270 nan 0.000 0.421 507 L N 0.113 121.376 121.223 0.067 0.000 2.017 507 L HA -0.203 4.140 4.340 0.004 0.000 0.208 507 L C 2.300 179.224 176.870 0.091 0.000 1.073 507 L CA 1.018 55.903 54.840 0.076 0.000 0.745 507 L CB -0.462 41.611 42.059 0.024 0.000 0.894 507 L HN 0.276 nan 8.230 nan 0.000 0.432 508 L N -0.626 120.638 121.223 0.068 0.000 2.141 508 L HA -0.184 4.158 4.340 0.004 0.000 0.209 508 L C 2.459 179.375 176.870 0.077 0.000 1.094 508 L CA 0.881 55.758 54.840 0.062 0.000 0.763 508 L CB -0.333 41.753 42.059 0.045 0.000 0.908 508 L HN 0.297 nan 8.230 nan 0.000 0.437 509 L N -0.450 120.829 121.223 0.093 0.000 2.217 509 L HA -0.173 4.169 4.340 0.004 0.000 0.211 509 L C 2.425 179.419 176.870 0.206 0.000 1.107 509 L CA 0.985 55.891 54.840 0.110 0.000 0.783 509 L CB -0.258 41.868 42.059 0.112 0.000 0.919 509 L HN 0.230 nan 8.230 nan 0.000 0.442 510 I N -0.092 120.617 120.570 0.232 0.000 2.335 510 I HA -0.319 3.854 4.170 0.004 0.000 0.251 510 I C 2.301 178.565 176.117 0.245 0.000 1.129 510 I CA 1.189 62.666 61.300 0.294 0.000 1.402 510 I CB -0.155 38.026 38.000 0.302 0.000 1.069 510 I HN 0.263 nan 8.210 nan 0.000 0.424 511 L N -0.054 121.266 121.223 0.163 0.000 2.191 511 L HA -0.204 4.138 4.340 0.004 0.000 0.212 511 L C 2.728 179.627 176.870 0.049 0.000 1.103 511 L CA 1.464 56.363 54.840 0.098 0.000 0.769 511 L CB -0.731 41.361 42.059 0.055 0.000 0.908 511 L HN 0.350 nan 8.230 nan 0.000 0.438 512 S N -0.527 115.182 115.700 0.016 0.000 2.383 512 S HA -0.214 4.258 4.470 0.004 0.000 0.227 512 S C 1.812 176.345 174.600 -0.112 0.000 1.026 512 S CA 1.191 59.339 58.200 -0.087 0.000 0.981 512 S CB -0.287 62.816 63.200 -0.162 0.000 0.818 512 S HN 0.525 nan 8.310 nan 0.000 0.472 513 H N 0.752 119.830 119.070 0.014 0.000 2.389 513 H HA 0.204 4.762 4.556 0.004 0.000 0.299 513 H C 2.003 177.355 175.328 0.040 0.000 1.081 513 H CA 1.758 57.821 56.048 0.024 0.000 1.345 513 H CB -0.234 29.520 29.762 -0.013 0.000 1.393 513 H HN 0.378 nan 8.280 nan 0.000 0.520 514 I N 0.161 120.808 120.570 0.127 0.000 2.315 514 I HA -0.216 3.956 4.170 0.004 0.000 0.248 514 I C 2.537 178.660 176.117 0.010 0.000 1.117 514 I CA 0.859 62.191 61.300 0.053 0.000 1.404 514 I CB -0.067 37.966 38.000 0.055 0.000 1.071 514 I HN 0.102 nan 8.210 nan 0.000 0.419 515 R N 0.649 121.153 120.500 0.006 0.000 2.083 515 R HA -0.275 4.068 4.340 0.004 0.000 0.237 515 R C 2.369 178.661 176.300 -0.014 0.000 1.137 515 R CA 1.970 58.053 56.100 -0.029 0.000 0.951 515 R CB -0.757 29.522 30.300 -0.034 0.000 0.851 515 R HN 0.387 nan 8.270 nan 0.000 0.434 516 H N -0.370 118.660 119.070 -0.067 0.000 2.319 516 H HA -0.089 4.470 4.556 0.004 0.000 0.299 516 H C 1.859 177.156 175.328 -0.050 0.000 1.092 516 H CA 2.672 58.685 56.048 -0.059 0.000 1.302 516 H CB -0.140 29.591 29.762 -0.051 0.000 1.373 516 H HN 0.207 nan 8.280 nan 0.000 0.497 517 M N -1.059 118.511 119.600 -0.050 0.000 2.132 517 M HA -0.175 4.307 4.480 0.004 0.000 0.263 517 M C 2.657 178.870 176.300 -0.144 0.000 1.065 517 M CA 1.610 56.846 55.300 -0.107 0.000 1.122 517 M CB -0.240 32.340 32.600 -0.033 0.000 1.365 517 M HN 0.317 nan 8.290 nan 0.000 0.411 518 S N 0.775 116.388 115.700 -0.145 0.000 2.359 518 S HA -0.162 4.311 4.470 0.004 0.000 0.224 518 S C 1.660 176.129 174.600 -0.219 0.000 1.035 518 S CA 1.622 59.697 58.200 -0.208 0.000 1.018 518 S CB -0.295 62.762 63.200 -0.237 0.000 0.876 518 S HN 0.441 nan 8.310 nan 0.000 0.448 519 N N 1.368 119.949 118.700 -0.199 0.000 2.104 519 N HA -0.048 4.694 4.740 0.004 0.000 0.190 519 N C 1.695 177.085 175.510 -0.201 0.000 1.024 519 N CA 1.091 54.025 53.050 -0.193 0.000 0.853 519 N CB -0.335 38.058 38.487 -0.156 0.000 1.008 519 N HN 0.377 nan 8.380 nan 0.000 0.424 520 K N 0.374 120.627 120.400 -0.244 0.000 2.097 520 K HA 0.039 4.362 4.320 0.004 0.000 0.205 520 K C 2.019 178.561 176.600 -0.097 0.000 1.050 520 K CA 0.819 56.987 56.287 -0.198 0.000 0.938 520 K CB -0.780 31.550 32.500 -0.283 0.000 0.718 520 K HN 0.253 nan 8.250 nan 0.000 0.442 521 G N 1.037 109.779 108.800 -0.095 0.000 2.403 521 G HA2 -0.189 3.774 3.960 0.004 0.000 0.216 521 G HA3 -0.189 3.774 3.960 0.004 0.000 0.216 521 G C 1.541 176.427 174.900 -0.023 0.000 1.154 521 G CA 0.310 45.408 45.100 -0.004 0.000 0.784 521 G HN 0.094 nan 8.290 nan 0.000 0.538 522 M N 0.481 119.991 119.600 -0.150 0.000 2.159 522 M HA -0.005 4.478 4.480 0.004 0.000 0.263 522 M C 2.264 178.364 176.300 -0.334 0.000 1.063 522 M CA 0.965 56.106 55.300 -0.265 0.000 1.110 522 M CB -0.935 31.441 32.600 -0.374 0.000 1.374 522 M HN 0.344 nan 8.290 nan 0.000 0.411 523 E N -0.710 119.371 120.200 -0.198 0.000 2.077 523 E HA -0.236 4.117 4.350 0.004 0.000 0.193 523 E C 2.085 178.710 176.600 0.042 0.000 0.989 523 E CA 1.027 57.368 56.400 -0.097 0.000 0.800 523 E CB -0.163 29.506 29.700 -0.053 0.000 0.746 523 E HN 0.572 nan 8.360 nan 0.000 0.452 524 H N 0.472 119.525 119.070 -0.027 0.000 2.357 524 H HA -0.059 4.499 4.556 0.004 0.000 0.301 524 H C 2.307 177.684 175.328 0.081 0.000 1.082 524 H CA 0.966 57.028 56.048 0.023 0.000 1.342 524 H CB 0.062 29.832 29.762 0.013 0.000 1.389 524 H HN 0.127 nan 8.280 nan 0.000 0.511 525 L N 0.330 121.583 121.223 0.051 0.000 2.079 525 L HA -0.218 4.125 4.340 0.004 0.000 0.210 525 L C 1.170 178.183 176.870 0.239 0.000 1.081 525 L CA 0.961 55.860 54.840 0.098 0.000 0.752 525 L CB -0.483 41.727 42.059 0.252 0.000 0.896 525 L HN 0.352 nan 8.230 nan 0.000 0.433 526 Y N 0.029 120.324 120.300 -0.008 0.000 3.103 526 Y HA -0.032 4.520 4.550 0.003 0.000 0.389 526 Y C 1.113 176.998 175.900 -0.026 0.000 1.082 526 Y CA -0.465 57.634 58.100 -0.002 0.000 1.987 526 Y CB -0.249 38.225 38.460 0.024 0.000 2.096 526 Y HN 0.265 nan 8.280 nan 0.000 0.423 527 S N -2.401 113.335 115.700 0.060 0.000 2.551 527 S HA 0.171 4.643 4.470 0.004 0.000 0.276 527 S C 0.164 174.738 174.600 -0.044 0.000 1.051 527 S CA -0.450 57.751 58.200 0.002 0.000 1.377 527 S CB 0.343 63.541 63.200 -0.003 0.000 1.208 527 S HN 0.093 nan 8.310 nan 0.000 0.656 528 M N 2.472 122.032 119.600 -0.067 0.000 2.513 528 M HA 0.494 4.976 4.480 0.004 0.000 0.250 528 M C 1.551 177.822 176.300 -0.048 0.000 1.145 528 M CA -0.375 54.882 55.300 -0.073 0.000 0.948 528 M CB 0.258 32.792 32.600 -0.110 0.000 1.405 528 M HN 0.160 nan 8.290 nan 0.000 0.546 529 K N 0.590 120.964 120.400 -0.043 0.000 2.166 529 K HA -0.017 4.305 4.320 0.004 0.000 0.201 529 K C 1.821 178.404 176.600 -0.028 0.000 1.052 529 K CA 1.579 57.843 56.287 -0.037 0.000 0.969 529 K CB -0.940 31.540 32.500 -0.034 0.000 0.761 529 K HN 0.940 nan 8.250 nan 0.000 0.459 530 C N 0.976 120.267 119.300 -0.014 0.000 2.246 530 C HA -0.207 4.255 4.460 0.004 0.000 0.229 530 C C 0.771 175.760 174.990 -0.003 0.000 1.017 530 C CA 1.523 60.545 59.018 0.006 0.000 1.876 530 C CB -1.710 26.058 27.740 0.046 0.000 1.874 530 C HN 0.758 nan 8.230 nan 0.000 0.387 531 K N 0.777 121.171 120.400 -0.010 0.000 2.619 531 K HA 0.189 4.511 4.320 0.004 0.000 0.279 531 K C -1.264 175.305 176.600 -0.051 0.000 1.071 531 K CA 0.414 56.682 56.287 -0.033 0.000 1.039 531 K CB 0.197 32.675 32.500 -0.036 0.000 1.392 531 K HN 0.657 nan 8.250 nan 0.000 0.427 532 N N 1.682 120.340 118.700 -0.071 0.000 2.110 532 N HA 0.118 4.860 4.740 0.004 0.000 0.230 532 N C -0.901 174.567 175.510 -0.070 0.000 1.353 532 N CA -0.132 52.859 53.050 -0.098 0.000 0.807 532 N CB 1.049 39.432 38.487 -0.173 0.000 1.244 532 N HN 0.120 nan 8.380 nan 0.000 0.504 533 V N 1.721 121.604 119.914 -0.052 0.000 2.686 533 V HA 0.184 4.307 4.120 0.004 0.000 0.295 533 V C 0.430 176.507 176.094 -0.027 0.000 1.055 533 V CA -0.169 62.109 62.300 -0.036 0.000 1.050 533 V CB 1.327 33.133 31.823 -0.030 0.000 0.984 533 V HN -0.005 nan 8.190 nan 0.000 0.482 534 V N 4.967 124.872 119.914 -0.015 0.000 3.688 534 V HA -0.141 3.981 4.120 0.004 0.000 0.524 534 V C -2.265 173.832 176.094 0.006 0.000 0.682 534 V CA -0.728 61.571 62.300 -0.001 0.000 2.081 534 V CB -0.745 31.077 31.823 -0.000 0.000 2.490 534 V HN 0.930 nan 8.190 nan 0.000 0.515 535 P HA 0.185 nan 4.420 nan 0.000 0.268 535 P C 0.587 177.928 177.300 0.068 0.000 1.205 535 P CA -0.350 62.784 63.100 0.056 0.000 0.771 535 P CB 0.598 32.349 31.700 0.085 0.000 0.858 536 L N 4.066 125.329 121.223 0.066 0.000 2.079 536 L HA -0.208 4.134 4.340 0.004 0.000 0.210 536 L C 2.015 178.942 176.870 0.094 0.000 1.081 536 L CA 1.893 56.752 54.840 0.032 0.000 0.752 536 L CB -1.573 40.496 42.059 0.017 0.000 0.896 536 L HN 0.382 nan 8.230 nan 0.000 0.433 537 Y N 0.720 121.047 120.300 0.044 0.000 2.097 537 Y HA -0.298 4.255 4.550 0.005 0.000 0.282 537 Y C 2.287 178.220 175.900 0.054 0.000 1.152 537 Y CA 2.217 60.358 58.100 0.069 0.000 1.136 537 Y CB -0.387 38.134 38.460 0.102 0.000 0.975 537 Y HN 0.370 nan 8.280 nan 0.000 0.498 538 D N 0.172 120.739 120.400 0.278 0.000 2.123 538 D HA -0.212 4.431 4.640 0.004 0.000 0.196 538 D C 2.147 178.473 176.300 0.044 0.000 0.992 538 D CA 1.570 55.667 54.000 0.161 0.000 0.833 538 D CB -0.720 40.160 40.800 0.132 0.000 0.954 538 D HN 0.429 nan 8.370 nan 0.000 0.455 539 L N 0.399 121.633 121.223 0.019 0.000 2.093 539 L HA -0.044 4.299 4.340 0.004 0.000 0.208 539 L C 2.160 179.002 176.870 -0.046 0.000 1.085 539 L CA 1.143 55.970 54.840 -0.021 0.000 0.755 539 L CB -0.329 41.706 42.059 -0.040 0.000 0.904 539 L HN -0.022 nan 8.230 nan 0.000 0.435 540 L N -1.298 119.886 121.223 -0.065 0.000 2.046 540 L HA -0.204 4.138 4.340 0.004 0.000 0.208 540 L C 2.477 179.288 176.870 -0.098 0.000 1.077 540 L CA 1.008 55.798 54.840 -0.083 0.000 0.747 540 L CB -0.625 41.374 42.059 -0.099 0.000 0.896 540 L HN 0.343 nan 8.230 nan 0.000 0.432 541 L N -0.231 120.905 121.223 -0.145 0.000 2.046 541 L HA -0.214 4.128 4.340 0.004 0.000 0.208 541 L C 2.588 179.424 176.870 -0.056 0.000 1.077 541 L CA 1.778 56.540 54.840 -0.131 0.000 0.747 541 L CB -0.542 41.441 42.059 -0.126 0.000 0.896 541 L HN 0.190 nan 8.230 nan 0.000 0.432 542 E N -0.664 119.514 120.200 -0.037 0.000 2.058 542 E HA -0.269 4.084 4.350 0.004 0.000 0.194 542 E C 2.206 178.780 176.600 -0.043 0.000 0.997 542 E CA 1.983 58.367 56.400 -0.028 0.000 0.801 542 E CB -0.273 29.416 29.700 -0.018 0.000 0.746 542 E HN 0.570 nan 8.360 nan 0.000 0.450 543 M N 0.131 119.704 119.600 -0.044 0.000 2.117 543 M HA -0.168 4.315 4.480 0.004 0.000 0.262 543 M C 2.446 178.722 176.300 -0.040 0.000 1.065 543 M CA 1.272 56.544 55.300 -0.046 0.000 1.114 543 M CB -0.217 32.361 32.600 -0.038 0.000 1.361 543 M HN 0.082 nan 8.290 nan 0.000 0.408 544 L N -0.694 120.513 121.223 -0.026 0.000 2.131 544 L HA -0.106 4.236 4.340 0.004 0.000 0.206 544 L C 1.019 177.874 176.870 -0.024 0.000 1.087 544 L CA 0.457 55.295 54.840 -0.004 0.000 0.767 544 L CB -0.329 41.740 42.059 0.017 0.000 0.917 544 L HN 0.154 nan 8.230 nan 0.000 0.441 545 D N 1.370 121.748 120.400 -0.036 0.000 2.671 545 D HA 0.173 4.816 4.640 0.004 0.000 0.228 545 D C 0.143 176.406 176.300 -0.063 0.000 1.102 545 D CA -0.024 53.956 54.000 -0.034 0.000 1.044 545 D CB 0.020 40.809 40.800 -0.018 0.000 1.113 545 D HN 0.142 nan 8.370 nan 0.000 0.480 546 A N 2.868 125.634 122.820 -0.090 0.000 2.322 546 A HA 0.398 4.720 4.320 0.004 0.000 0.269 546 A C 0.618 178.118 177.584 -0.141 0.000 1.094 546 A CA -0.625 51.298 52.037 -0.191 0.000 0.807 546 A CB 0.335 19.218 19.000 -0.196 0.000 1.047 546 A HN 0.683 nan 8.150 nan 0.000 0.487 547 H N 0.142 119.161 119.070 -0.086 0.000 2.408 547 H HA 0.454 5.011 4.556 0.002 0.000 0.345 547 H C -0.494 174.784 175.328 -0.083 0.000 1.547 547 H CA -0.655 55.343 56.048 -0.083 0.000 1.447 547 H CB 0.565 30.266 29.762 -0.102 0.000 1.686 547 H HN 0.648 nan 8.280 nan 0.000 0.625 548 R N 0.482 121.089 120.500 0.178 0.000 2.700 548 R HA 0.219 4.562 4.340 0.004 0.000 0.377 548 R C 1.242 177.616 176.300 0.122 0.000 1.130 548 R CA -0.103 56.064 56.100 0.112 0.000 1.055 548 R CB 0.276 30.610 30.300 0.055 0.000 1.387 548 R HN 0.501 nan 8.270 nan 0.000 0.580 549 L N -0.337 120.987 121.223 0.168 0.000 2.179 549 L HA 0.010 4.353 4.340 0.004 0.000 0.208 549 L C 1.138 178.123 176.870 0.192 0.000 1.096 549 L CA 1.137 55.987 54.840 0.016 0.000 0.779 549 L CB -0.261 41.579 42.059 -0.365 0.000 0.922 549 L HN 0.352 nan 8.230 nan 0.000 0.443 550 H N 0.357 119.537 119.070 0.184 0.000 2.708 550 H HA 0.367 4.924 4.556 0.002 0.000 0.309 550 H C 0.950 176.322 175.328 0.073 0.000 1.084 550 H CA -0.515 55.599 56.048 0.110 0.000 1.165 550 H CB 0.042 29.875 29.762 0.119 0.000 1.388 550 H HN 0.319 nan 8.280 nan 0.000 0.553 551 A N 0.000 122.918 122.820 0.163 0.000 2.254 551 A HA 0.000 4.322 4.320 0.004 0.000 0.244 551 A CA 0.000 52.096 52.037 0.098 0.000 0.836 551 A CB 0.000 19.041 19.000 0.069 0.000 0.831 551 A HN 0.000 nan 8.150 nan 0.000 0.486