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 1i58_1_A DATA FIRST_RESID 352 DATA SEQUENCE GSHMVPISFV FNRFPRMVRD LAKKMNKEVN FIMRGEDTEL DRTFVEEIGE DATA SEQUENCE PLLHLLRNAI DHGIEPKEER IAKGKPPIGT LILSARHEGN NVVIEVEDDG DATA SEQUENCE RGIDKEKIIR KAIEKGLIDE SKAATLSDQE ILNFLFVPGF STKEKVSEVS DATA SEQUENCE GRGVGMDVVK NVVESLNGSI SIESEKDKGT KVTIRLPLT 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 352 G HA2 0.000 nan 3.960 nan 0.000 0.244 352 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 352 G C 0.000 174.902 174.900 0.004 0.000 0.946 352 G CA 0.000 45.108 45.100 0.013 0.000 0.502 353 S N -0.709 115.000 115.700 0.015 0.000 2.205 353 S HA -0.287 4.181 4.470 -0.003 0.000 0.252 353 S C 0.867 175.498 174.600 0.052 0.000 1.223 353 S CA 1.640 59.845 58.200 0.009 0.000 1.349 353 S CB -1.828 61.359 63.200 -0.022 0.000 1.671 353 S HN 2.967 nan 8.310 nan 0.000 0.604 354 H N 0.874 119.896 119.070 -0.081 0.000 2.861 354 H HA -0.105 4.449 4.556 -0.003 0.000 0.289 354 H C -0.149 175.090 175.328 -0.149 0.000 1.176 354 H CA 1.744 57.730 56.048 -0.103 0.000 1.146 354 H CB -1.458 28.241 29.762 -0.105 0.000 1.330 354 H HN 0.687 nan 8.280 nan 0.000 0.379 355 M N 0.418 119.901 119.600 -0.194 0.000 2.528 355 M HA 0.637 5.115 4.480 -0.003 0.000 0.321 355 M C -0.041 176.068 176.300 -0.319 0.000 1.153 355 M CA -0.852 54.296 55.300 -0.253 0.000 0.951 355 M CB 2.008 34.514 32.600 -0.156 0.000 1.705 355 M HN 0.198 nan 8.290 nan 0.000 0.451 356 V N 0.138 119.804 119.914 -0.413 0.000 3.120 356 V HA 0.744 4.862 4.120 -0.003 0.000 0.303 356 V C -2.917 172.834 176.094 -0.573 0.000 1.238 356 V CA -1.912 59.986 62.300 -0.669 0.000 1.008 356 V CB 2.101 33.241 31.823 -1.139 0.000 1.064 356 V HN 0.689 nan 8.190 nan 0.000 0.434 357 P HA 0.276 nan 4.420 nan 0.000 0.271 357 P C 0.881 177.991 177.300 -0.316 0.000 1.216 357 P CA 0.070 62.978 63.100 -0.321 0.000 0.776 357 P CB 1.471 33.072 31.700 -0.165 0.000 0.881 358 I N 2.668 123.048 120.570 -0.316 0.000 2.850 358 I HA -0.250 3.918 4.170 -0.003 0.000 0.266 358 I C 1.973 177.896 176.117 -0.325 0.000 1.257 358 I CA 1.231 62.295 61.300 -0.395 0.000 1.465 358 I CB -0.036 37.551 38.000 -0.689 0.000 1.091 358 I HN 0.357 nan 8.210 nan 0.000 0.467 359 S N 0.332 115.943 115.700 -0.147 0.000 2.442 359 S HA -0.197 4.271 4.470 -0.003 0.000 0.236 359 S C 1.786 176.510 174.600 0.207 0.000 1.007 359 S CA 0.675 58.917 58.200 0.069 0.000 0.965 359 S CB -0.799 62.467 63.200 0.110 0.000 0.773 359 S HN 0.404 nan 8.310 nan 0.000 0.504 360 F N 1.157 121.064 119.950 -0.072 0.000 2.236 360 F HA 0.005 4.529 4.527 -0.005 0.000 0.302 360 F C 2.420 178.187 175.800 -0.055 0.000 1.073 360 F CA 0.456 58.422 58.000 -0.056 0.000 1.336 360 F CB -0.615 38.348 39.000 -0.061 0.000 1.040 360 F HN 0.273 nan 8.300 nan 0.000 0.507 361 V N -2.067 117.937 119.914 0.150 0.000 3.151 361 V HA -0.040 4.078 4.120 -0.003 0.000 0.241 361 V C 2.093 178.124 176.094 -0.105 0.000 1.173 361 V CA 0.479 62.795 62.300 0.026 0.000 1.154 361 V CB -0.239 31.667 31.823 0.138 0.000 0.898 361 V HN 0.030 nan 8.190 nan 0.000 0.473 362 F N 1.889 121.773 119.950 -0.109 0.000 2.171 362 F HA -0.109 4.420 4.527 0.004 0.000 0.300 362 F C 2.150 177.894 175.800 -0.093 0.000 1.090 362 F CA 1.614 59.608 58.000 -0.009 0.000 1.293 362 F CB -1.368 37.729 39.000 0.163 0.000 1.013 362 F HN 0.326 nan 8.300 nan 0.000 0.486 363 N N 0.122 118.892 118.700 0.117 0.000 2.184 363 N HA -0.263 4.475 4.740 -0.003 0.000 0.190 363 N C 1.522 177.020 175.510 -0.019 0.000 1.011 363 N CA 1.386 54.468 53.050 0.053 0.000 0.867 363 N CB -0.162 38.334 38.487 0.015 0.000 0.993 363 N HN 0.326 nan 8.380 nan 0.000 0.433 364 R N -0.223 120.172 120.500 -0.175 0.000 2.297 364 R HA 0.117 4.455 4.340 -0.003 0.000 0.197 364 R C 1.217 177.485 176.300 -0.054 0.000 0.943 364 R CA 0.509 56.522 56.100 -0.146 0.000 1.038 364 R CB -0.709 29.471 30.300 -0.200 0.000 0.957 364 R HN 0.234 nan 8.270 nan 0.000 0.484 365 F N 1.548 121.536 119.950 0.064 0.000 2.163 365 F HA 0.072 4.602 4.527 0.004 0.000 0.297 365 F C -0.532 175.243 175.800 -0.043 0.000 1.094 365 F CA -0.182 57.813 58.000 -0.009 0.000 1.290 365 F CB -0.913 38.100 39.000 0.021 0.000 1.017 365 F HN 0.057 nan 8.300 nan 0.000 0.483 366 P HA -0.234 nan 4.420 nan 0.000 0.214 366 P C 1.374 178.727 177.300 0.088 0.000 1.163 366 P CA 1.770 65.031 63.100 0.267 0.000 0.889 366 P CB -0.138 31.721 31.700 0.266 0.000 0.790 367 R N -0.749 119.793 120.500 0.070 0.000 2.075 367 R HA -0.060 4.278 4.340 -0.003 0.000 0.232 367 R C 2.222 178.520 176.300 -0.003 0.000 1.126 367 R CA 1.620 57.737 56.100 0.028 0.000 0.963 367 R CB -0.606 29.708 30.300 0.023 0.000 0.858 367 R HN 0.122 nan 8.270 nan 0.000 0.435 368 M N -0.220 119.385 119.600 0.007 0.000 2.117 368 M HA -0.158 4.320 4.480 -0.003 0.000 0.262 368 M C 2.175 178.415 176.300 -0.099 0.000 1.065 368 M CA 1.385 56.677 55.300 -0.014 0.000 1.114 368 M CB -0.022 32.618 32.600 0.068 0.000 1.361 368 M HN 0.054 nan 8.290 nan 0.000 0.408 369 V N 0.055 119.846 119.914 -0.204 0.000 2.358 369 V HA -0.249 3.869 4.120 -0.003 0.000 0.246 369 V C 2.399 178.383 176.094 -0.183 0.000 1.047 369 V CA 1.753 63.852 62.300 -0.335 0.000 1.035 369 V CB -0.849 30.506 31.823 -0.780 0.000 0.658 369 V HN 0.472 nan 8.190 nan 0.000 0.452 370 R N 0.216 120.652 120.500 -0.106 0.000 2.091 370 R HA -0.202 4.136 4.340 -0.003 0.000 0.238 370 R C 2.025 178.297 176.300 -0.047 0.000 1.136 370 R CA 2.218 58.291 56.100 -0.046 0.000 0.959 370 R CB -0.380 29.915 30.300 -0.008 0.000 0.856 370 R HN 0.566 nan 8.270 nan 0.000 0.437 371 D N 0.694 121.064 120.400 -0.049 0.000 2.084 371 D HA -0.172 4.466 4.640 -0.003 0.000 0.196 371 D C 2.106 178.373 176.300 -0.054 0.000 0.985 371 D CA 1.097 55.072 54.000 -0.042 0.000 0.826 371 D CB -0.357 40.422 40.800 -0.035 0.000 0.978 371 D HN 0.274 nan 8.370 nan 0.000 0.456 372 L N 0.949 122.127 121.223 -0.076 0.000 2.079 372 L HA -0.179 4.159 4.340 -0.003 0.000 0.210 372 L C 2.592 179.414 176.870 -0.080 0.000 1.081 372 L CA 0.962 55.751 54.840 -0.085 0.000 0.752 372 L CB -0.393 41.598 42.059 -0.114 0.000 0.896 372 L HN -0.016 nan 8.230 nan 0.000 0.433 373 A N 1.247 124.018 122.820 -0.082 0.000 1.883 373 A HA -0.251 4.067 4.320 -0.003 0.000 0.217 373 A C 2.296 179.853 177.584 -0.045 0.000 1.186 373 A CA 2.178 54.177 52.037 -0.064 0.000 0.624 373 A CB -0.408 18.559 19.000 -0.056 0.000 0.822 373 A HN 0.564 nan 8.150 nan 0.000 0.444 374 K N -0.530 119.847 120.400 -0.038 0.000 2.167 374 K HA 0.016 4.334 4.320 -0.003 0.000 0.203 374 K C 1.656 178.238 176.600 -0.030 0.000 1.052 374 K CA 1.251 57.521 56.287 -0.028 0.000 0.956 374 K CB -0.187 32.300 32.500 -0.021 0.000 0.735 374 K HN 0.302 nan 8.250 nan 0.000 0.451 375 K N 0.325 120.703 120.400 -0.036 0.000 2.362 375 K HA 0.055 4.372 4.320 -0.003 0.000 0.200 375 K C 1.413 177.990 176.600 -0.039 0.000 1.046 375 K CA 1.014 57.280 56.287 -0.035 0.000 0.952 375 K CB 0.018 32.495 32.500 -0.039 0.000 0.753 375 K HN 0.272 nan 8.250 nan 0.000 0.466 376 M N 0.333 119.906 119.600 -0.045 0.000 2.405 376 M HA 0.059 4.537 4.480 -0.003 0.000 0.292 376 M C -0.218 176.060 176.300 -0.037 0.000 1.111 376 M CA -0.190 55.082 55.300 -0.048 0.000 0.979 376 M CB 0.461 33.021 32.600 -0.067 0.000 1.426 376 M HN 0.048 nan 8.290 nan 0.000 0.509 377 N N 3.446 122.128 118.700 -0.030 0.000 2.642 377 N HA -0.163 4.574 4.740 -0.003 0.000 0.269 377 N C -1.388 174.109 175.510 -0.021 0.000 1.073 377 N CA 1.092 54.129 53.050 -0.022 0.000 0.748 377 N CB -0.237 38.239 38.487 -0.018 0.000 0.894 377 N HN 0.494 nan 8.380 nan 0.000 0.548 378 K N 0.928 121.315 120.400 -0.022 0.000 2.556 378 K HA 0.328 4.646 4.320 -0.003 0.000 0.274 378 K C -0.997 175.594 176.600 -0.014 0.000 0.966 378 K CA -0.707 55.569 56.287 -0.019 0.000 0.865 378 K CB 1.400 33.885 32.500 -0.025 0.000 1.444 378 K HN 0.140 nan 8.250 nan 0.000 0.433 379 E N 1.774 121.970 120.200 -0.006 0.000 2.129 379 E HA 0.315 4.663 4.350 -0.003 0.000 0.268 379 E C -0.875 175.729 176.600 0.008 0.000 0.900 379 E CA -0.921 55.480 56.400 0.001 0.000 0.755 379 E CB 1.793 31.496 29.700 0.005 0.000 1.117 379 E HN 0.335 nan 8.360 nan 0.000 0.410 380 V N 0.839 120.762 119.914 0.015 0.000 2.604 380 V HA 0.504 4.622 4.120 -0.003 0.000 0.305 380 V C -0.502 175.633 176.094 0.068 0.000 1.043 380 V CA -1.088 61.232 62.300 0.034 0.000 0.888 380 V CB 1.854 33.690 31.823 0.021 0.000 0.995 380 V HN 0.530 nan 8.190 nan 0.000 0.429 381 N N 3.848 122.593 118.700 0.076 0.000 2.558 381 N HA 0.299 5.037 4.740 -0.003 0.000 0.233 381 N C -1.262 174.329 175.510 0.135 0.000 1.038 381 N CA -0.537 52.562 53.050 0.082 0.000 0.934 381 N CB 0.504 39.018 38.487 0.044 0.000 1.175 381 N HN 0.777 nan 8.380 nan 0.000 0.512 382 F N 4.993 124.936 119.950 -0.012 0.000 2.404 382 F HA 0.514 5.039 4.527 -0.005 0.000 0.358 382 F C -0.470 175.324 175.800 -0.009 0.000 1.120 382 F CA -1.169 56.819 58.000 -0.019 0.000 1.144 382 F CB 0.348 39.335 39.000 -0.022 0.000 1.133 382 F HN 0.306 nan 8.300 nan 0.000 0.495 383 I N 7.436 127.671 120.570 -0.558 0.000 2.404 383 I HA 0.364 4.532 4.170 -0.003 0.000 0.293 383 I C -0.516 175.178 176.117 -0.706 0.000 0.992 383 I CA -0.603 60.407 61.300 -0.483 0.000 1.149 383 I CB 1.728 39.597 38.000 -0.217 0.000 1.315 383 I HN 0.455 nan 8.210 nan 0.000 0.446 384 M N 6.108 125.404 119.600 -0.508 0.000 2.311 384 M HA 0.553 5.031 4.480 -0.003 0.000 0.325 384 M C -0.751 175.508 176.300 -0.068 0.000 1.061 384 M CA -0.531 54.579 55.300 -0.317 0.000 0.957 384 M CB 2.345 34.831 32.600 -0.190 0.000 1.646 384 M HN 0.509 nan 8.290 nan 0.000 0.434 385 R N 0.214 120.736 120.500 0.037 0.000 2.744 385 R HA 0.598 4.936 4.340 -0.003 0.000 0.279 385 R C 0.442 176.831 176.300 0.148 0.000 0.977 385 R CA -0.419 55.724 56.100 0.071 0.000 0.906 385 R CB 1.975 32.292 30.300 0.029 0.000 1.197 385 R HN 1.006 nan 8.270 nan 0.000 0.463 386 G N 1.801 110.655 108.800 0.090 0.000 2.221 386 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.265 386 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.265 386 G C 0.748 175.648 174.900 -0.000 0.000 1.041 386 G CA 0.717 45.848 45.100 0.051 0.000 0.807 386 G HN 0.818 nan 8.290 nan 0.000 0.502 387 E N 0.528 120.757 120.200 0.048 0.000 2.409 387 E HA -0.126 4.222 4.350 -0.003 0.000 0.198 387 E C 1.343 177.875 176.600 -0.113 0.000 1.024 387 E CA 1.375 57.743 56.400 -0.052 0.000 0.861 387 E CB -0.207 29.578 29.700 0.141 0.000 0.788 387 E HN 0.622 nan 8.360 nan 0.000 0.521 388 D N 0.955 121.322 120.400 -0.055 0.000 2.348 388 D HA -0.040 4.598 4.640 -0.003 0.000 0.211 388 D C 0.203 176.464 176.300 -0.065 0.000 0.998 388 D CA 0.031 54.005 54.000 -0.044 0.000 0.873 388 D CB -0.753 40.047 40.800 -0.000 0.000 0.925 388 D HN -0.155 nan 8.370 nan 0.000 0.524 389 T N 2.025 116.517 114.554 -0.105 0.000 2.822 389 T HA 0.008 4.356 4.350 -0.003 0.000 0.288 389 T C 0.278 174.876 174.700 -0.170 0.000 0.991 389 T CA 0.314 62.330 62.100 -0.141 0.000 1.176 389 T CB 0.575 69.263 68.868 -0.301 0.000 0.951 389 T HN 0.126 nan 8.240 nan 0.000 0.526 390 E N 2.716 122.886 120.200 -0.051 0.000 2.277 390 E HA 0.667 5.015 4.350 -0.003 0.000 0.274 390 E C -0.025 176.527 176.600 -0.080 0.000 1.022 390 E CA -0.710 55.635 56.400 -0.090 0.000 0.853 390 E CB 1.353 31.022 29.700 -0.052 0.000 1.086 390 E HN 0.562 nan 8.360 nan 0.000 0.397 391 L N -1.287 119.850 121.223 -0.143 0.000 2.720 391 L HA 0.534 4.872 4.340 -0.003 0.000 0.261 391 L C -0.719 176.010 176.870 -0.235 0.000 1.046 391 L CA -1.332 53.440 54.840 -0.113 0.000 0.886 391 L CB 1.529 43.573 42.059 -0.024 0.000 1.493 391 L HN 0.259 nan 8.230 nan 0.000 0.407 392 D N 0.617 120.796 120.400 -0.368 0.000 2.583 392 D HA -0.003 4.635 4.640 -0.003 0.000 0.232 392 D C 1.234 177.197 176.300 -0.562 0.000 1.128 392 D CA 0.529 54.154 54.000 -0.626 0.000 0.859 392 D CB 1.022 41.070 40.800 -1.254 0.000 1.169 392 D HN 0.646 nan 8.370 nan 0.000 0.481 393 R N 2.095 122.168 120.500 -0.711 0.000 2.105 393 R HA -0.160 4.178 4.340 -0.003 0.000 0.239 393 R C 1.529 177.663 176.300 -0.277 0.000 1.135 393 R CA 1.720 57.498 56.100 -0.535 0.000 0.967 393 R CB -0.138 29.757 30.300 -0.675 0.000 0.861 393 R HN 0.554 nan 8.270 nan 0.000 0.442 394 T N 0.513 114.920 114.554 -0.246 0.000 2.746 394 T HA -0.124 4.224 4.350 -0.003 0.000 0.267 394 T C 1.489 176.325 174.700 0.227 0.000 1.039 394 T CA 1.548 63.693 62.100 0.075 0.000 1.142 394 T CB -0.282 68.705 68.868 0.198 0.000 0.866 394 T HN 0.274 nan 8.240 nan 0.000 0.444 395 F N 0.782 120.727 119.950 -0.008 0.000 2.134 395 F HA -0.128 4.397 4.527 -0.003 0.000 0.299 395 F C 2.625 178.433 175.800 0.013 0.000 1.097 395 F CA 0.260 58.263 58.000 0.005 0.000 1.264 395 F CB -0.574 38.419 39.000 -0.012 0.000 1.001 395 F HN -0.025 nan 8.300 nan 0.000 0.479 396 V N 0.505 120.520 119.914 0.169 0.000 2.332 396 V HA -0.283 3.835 4.120 -0.003 0.000 0.248 396 V C 1.875 178.045 176.094 0.127 0.000 1.055 396 V CA 1.972 64.336 62.300 0.108 0.000 1.038 396 V CB -0.650 31.180 31.823 0.012 0.000 0.651 396 V HN 0.359 nan 8.190 nan 0.000 0.450 397 E N -0.553 119.714 120.200 0.112 0.000 2.274 397 E HA -0.142 4.206 4.350 -0.003 0.000 0.194 397 E C 2.057 178.729 176.600 0.120 0.000 0.996 397 E CA 0.735 57.201 56.400 0.109 0.000 0.840 397 E CB 0.017 29.773 29.700 0.094 0.000 0.772 397 E HN 0.594 nan 8.360 nan 0.000 0.491 398 E N 0.293 120.577 120.200 0.141 0.000 2.251 398 E HA -0.014 4.334 4.350 -0.003 0.000 0.194 398 E C 1.811 178.489 176.600 0.130 0.000 0.964 398 E CA 0.149 56.626 56.400 0.128 0.000 0.868 398 E CB 0.162 29.939 29.700 0.128 0.000 0.828 398 E HN 0.158 nan 8.360 nan 0.000 0.481 399 I N 1.292 121.952 120.570 0.150 0.000 3.111 399 I HA -0.014 4.154 4.170 -0.003 0.000 0.272 399 I C 1.912 178.160 176.117 0.219 0.000 1.268 399 I CA 0.632 62.030 61.300 0.163 0.000 1.467 399 I CB -0.208 37.895 38.000 0.172 0.000 1.087 399 I HN 0.016 nan 8.210 nan 0.000 0.467 400 G N -0.007 108.927 108.800 0.224 0.000 2.446 400 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.217 400 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.217 400 G C 1.531 176.589 174.900 0.264 0.000 1.168 400 G CA 0.909 46.181 45.100 0.286 0.000 0.771 400 G HN 0.534 nan 8.290 nan 0.000 0.551 401 E N 1.036 121.347 120.200 0.184 0.000 2.038 401 E HA -0.120 4.228 4.350 -0.003 0.000 0.195 401 E C 0.040 176.763 176.600 0.206 0.000 1.000 401 E CA 1.277 57.772 56.400 0.159 0.000 0.803 401 E CB -0.457 29.335 29.700 0.154 0.000 0.750 401 E HN 0.314 nan 8.360 nan 0.000 0.448 402 P HA -0.160 nan 4.420 nan 0.000 0.215 402 P C 1.433 178.828 177.300 0.158 0.000 1.153 402 P CA 1.289 64.511 63.100 0.203 0.000 0.853 402 P CB -0.084 31.694 31.700 0.129 0.000 0.788 403 L N -1.715 119.586 121.223 0.129 0.000 2.046 403 L HA -0.170 4.168 4.340 -0.003 0.000 0.208 403 L C 2.361 179.140 176.870 -0.152 0.000 1.077 403 L CA 0.970 55.814 54.840 0.006 0.000 0.747 403 L CB -1.014 41.088 42.059 0.071 0.000 0.896 403 L HN 0.017 nan 8.230 nan 0.000 0.432 404 L N -0.765 120.417 121.223 -0.069 0.000 2.046 404 L HA -0.247 4.091 4.340 -0.003 0.000 0.208 404 L C 2.663 179.457 176.870 -0.126 0.000 1.077 404 L CA 1.867 56.620 54.840 -0.146 0.000 0.747 404 L CB -0.902 41.145 42.059 -0.020 0.000 0.896 404 L HN 0.246 nan 8.230 nan 0.000 0.432 405 H N -0.494 118.560 119.070 -0.026 0.000 2.352 405 H HA -0.130 4.422 4.556 -0.007 0.000 0.299 405 H C 2.298 177.613 175.328 -0.022 0.000 1.097 405 H CA 2.227 58.272 56.048 -0.006 0.000 1.311 405 H CB -0.139 29.640 29.762 0.028 0.000 1.377 405 H HN 0.355 nan 8.280 nan 0.000 0.504 406 L N 0.073 121.351 121.223 0.091 0.000 2.093 406 L HA -0.146 4.192 4.340 -0.003 0.000 0.208 406 L C 2.696 179.540 176.870 -0.043 0.000 1.085 406 L CA 0.561 55.420 54.840 0.031 0.000 0.755 406 L CB -0.362 41.708 42.059 0.018 0.000 0.904 406 L HN 0.151 nan 8.230 nan 0.000 0.435 407 L N -0.542 120.595 121.223 -0.144 0.000 2.056 407 L HA -0.190 4.148 4.340 -0.003 0.000 0.207 407 L C 2.807 179.580 176.870 -0.163 0.000 1.078 407 L CA 1.156 55.870 54.840 -0.211 0.000 0.749 407 L CB -0.466 41.346 42.059 -0.411 0.000 0.901 407 L HN 0.211 nan 8.230 nan 0.000 0.433 408 R N 0.255 120.671 120.500 -0.140 0.000 2.081 408 R HA -0.154 4.184 4.340 -0.003 0.000 0.235 408 R C 2.195 178.432 176.300 -0.105 0.000 1.131 408 R CA 1.449 57.474 56.100 -0.124 0.000 0.960 408 R CB -0.063 30.173 30.300 -0.107 0.000 0.856 408 R HN 0.334 nan 8.270 nan 0.000 0.436 409 N N 0.448 119.137 118.700 -0.017 0.000 2.104 409 N HA -0.164 4.574 4.740 -0.003 0.000 0.190 409 N C 1.534 177.057 175.510 0.022 0.000 1.024 409 N CA 1.648 54.741 53.050 0.072 0.000 0.853 409 N CB -0.415 38.172 38.487 0.168 0.000 1.008 409 N HN 0.328 nan 8.380 nan 0.000 0.424 410 A N 0.975 123.790 122.820 -0.008 0.000 1.877 410 A HA -0.059 4.258 4.320 -0.003 0.000 0.216 410 A C 2.327 179.888 177.584 -0.038 0.000 1.186 410 A CA 1.006 53.038 52.037 -0.009 0.000 0.620 410 A CB -0.624 18.366 19.000 -0.017 0.000 0.822 410 A HN 0.243 nan 8.150 nan 0.000 0.443 411 I N -0.637 119.883 120.570 -0.083 0.000 2.353 411 I HA -0.159 4.009 4.170 -0.003 0.000 0.248 411 I C 2.269 178.319 176.117 -0.113 0.000 1.119 411 I CA 1.555 62.798 61.300 -0.094 0.000 1.417 411 I CB -0.290 37.636 38.000 -0.123 0.000 1.078 411 I HN 0.344 nan 8.210 nan 0.000 0.421 412 D N 0.387 120.676 120.400 -0.186 0.000 2.107 412 D HA -0.163 4.475 4.640 -0.003 0.000 0.204 412 D C 2.197 178.342 176.300 -0.257 0.000 0.978 412 D CA 1.616 55.442 54.000 -0.291 0.000 0.852 412 D CB -0.064 40.427 40.800 -0.514 0.000 1.008 412 D HN 0.284 nan 8.370 nan 0.000 0.458 413 H N -0.896 118.168 119.070 -0.011 0.000 2.525 413 H HA 0.256 4.807 4.556 -0.008 0.000 0.275 413 H C 1.776 177.100 175.328 -0.008 0.000 0.984 413 H CA 0.984 57.028 56.048 -0.007 0.000 1.264 413 H CB 0.049 29.808 29.762 -0.004 0.000 1.432 413 H HN 0.242 nan 8.280 nan 0.000 0.549 414 G N 1.971 110.823 108.800 0.086 0.000 2.695 414 G HA2 0.045 4.003 3.960 -0.003 0.000 0.219 414 G HA3 0.045 4.003 3.960 -0.003 0.000 0.219 414 G C 0.700 175.615 174.900 0.025 0.000 1.295 414 G CA -0.232 44.898 45.100 0.051 0.000 0.882 414 G HN 0.030 nan 8.290 nan 0.000 0.570 415 I N 2.489 123.064 120.570 0.008 0.000 2.741 415 I HA 0.102 4.270 4.170 -0.003 0.000 0.288 415 I C -0.061 176.056 176.117 -0.000 0.000 1.192 415 I CA -0.233 61.069 61.300 0.002 0.000 1.426 415 I CB 0.093 38.090 38.000 -0.005 0.000 1.367 415 I HN 0.310 nan 8.210 nan 0.000 0.563 416 E N 7.878 128.080 120.200 0.004 0.000 2.283 416 E HA 0.417 4.765 4.350 -0.003 0.000 0.267 416 E C -2.310 174.289 176.600 -0.002 0.000 1.045 416 E CA -1.671 54.731 56.400 0.003 0.000 0.884 416 E CB 0.083 29.787 29.700 0.007 0.000 1.106 416 E HN 0.360 nan 8.360 nan 0.000 0.408 417 P HA -0.040 nan 4.420 nan 0.000 0.267 417 P C 0.062 177.360 177.300 -0.002 0.000 1.200 417 P CA 0.008 63.105 63.100 -0.005 0.000 0.772 417 P CB 0.609 32.306 31.700 -0.005 0.000 0.855 418 K N 2.061 122.460 120.400 -0.002 0.000 2.052 418 K HA -0.300 4.018 4.320 -0.003 0.000 0.215 418 K C 1.822 178.422 176.600 0.001 0.000 1.053 418 K CA 2.504 58.791 56.287 -0.000 0.000 0.934 418 K CB -0.368 32.132 32.500 -0.000 0.000 0.717 418 K HN 0.620 nan 8.250 nan 0.000 0.450 419 E N 1.195 121.395 120.200 -0.000 0.000 2.118 419 E HA -0.250 4.098 4.350 -0.003 0.000 0.195 419 E C 1.878 178.478 176.600 0.001 0.000 0.992 419 E CA 1.779 58.179 56.400 0.000 0.000 0.804 419 E CB -0.311 29.389 29.700 -0.000 0.000 0.741 419 E HN 0.448 nan 8.360 nan 0.000 0.458 420 E N 0.505 120.706 120.200 0.001 0.000 2.107 420 E HA -0.128 4.220 4.350 -0.003 0.000 0.191 420 E C 2.188 178.790 176.600 0.003 0.000 0.982 420 E CA 0.724 57.125 56.400 0.002 0.000 0.809 420 E CB 0.054 29.756 29.700 0.003 0.000 0.756 420 E HN 0.237 nan 8.360 nan 0.000 0.459 421 R N 0.138 120.640 120.500 0.003 0.000 2.075 421 R HA -0.059 4.279 4.340 -0.003 0.000 0.232 421 R C 2.484 178.786 176.300 0.004 0.000 1.126 421 R CA 1.343 57.445 56.100 0.004 0.000 0.963 421 R CB -0.254 30.049 30.300 0.005 0.000 0.858 421 R HN 0.262 nan 8.270 nan 0.000 0.435 422 I N 0.725 121.297 120.570 0.003 0.000 2.208 422 I HA -0.277 3.891 4.170 -0.003 0.000 0.245 422 I C 2.558 178.676 176.117 0.002 0.000 1.097 422 I CA 1.306 62.607 61.300 0.003 0.000 1.363 422 I CB -0.426 37.575 38.000 0.002 0.000 1.051 422 I HN 0.207 nan 8.210 nan 0.000 0.413 423 A N 0.585 123.407 122.820 0.002 0.000 1.972 423 A HA -0.201 4.117 4.320 -0.003 0.000 0.219 423 A C 2.255 179.840 177.584 0.002 0.000 1.169 423 A CA 1.517 53.555 52.037 0.002 0.000 0.635 423 A CB -0.382 18.619 19.000 0.002 0.000 0.810 423 A HN 0.362 nan 8.150 nan 0.000 0.446 424 K N -1.871 118.530 120.400 0.003 0.000 2.365 424 K HA 0.178 4.496 4.320 -0.003 0.000 0.197 424 K C 0.998 177.600 176.600 0.003 0.000 1.042 424 K CA 0.527 56.816 56.287 0.003 0.000 0.987 424 K CB -0.014 32.488 32.500 0.004 0.000 0.779 424 K HN 0.679 nan 8.250 nan 0.000 0.484 425 G N 1.998 110.800 108.800 0.003 0.000 2.130 425 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.216 425 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.216 425 G C -0.437 174.466 174.900 0.004 0.000 0.999 425 G CA -0.081 45.021 45.100 0.003 0.000 0.686 425 G HN 0.216 nan 8.290 nan 0.000 0.515 426 K N 0.062 120.464 120.400 0.004 0.000 2.238 426 K HA 0.601 4.919 4.320 -0.003 0.000 0.239 426 K C -2.588 174.015 176.600 0.005 0.000 0.987 426 K CA -2.316 53.974 56.287 0.005 0.000 0.857 426 K CB 1.585 34.089 32.500 0.006 0.000 1.154 426 K HN -0.060 nan 8.250 nan 0.000 0.439 427 P HA 0.005 nan 4.420 nan 0.000 0.266 427 P C -2.183 175.121 177.300 0.006 0.000 1.195 427 P CA -0.940 62.164 63.100 0.006 0.000 0.768 427 P CB 0.215 31.919 31.700 0.007 0.000 0.838 428 P HA -0.112 nan 4.420 nan 0.000 0.216 428 P C 0.190 177.494 177.300 0.006 0.000 1.150 428 P CA 1.394 64.497 63.100 0.005 0.000 0.843 428 P CB 0.057 31.759 31.700 0.005 0.000 0.787 429 I N -0.698 119.877 120.570 0.008 0.000 2.353 429 I HA 0.291 4.459 4.170 -0.003 0.000 0.293 429 I C 1.112 177.237 176.117 0.014 0.000 0.992 429 I CA -0.850 60.456 61.300 0.011 0.000 1.268 429 I CB 1.414 39.422 38.000 0.014 0.000 1.387 429 I HN -0.115 nan 8.210 nan 0.000 0.478 430 G N 3.755 112.564 108.800 0.015 0.000 2.504 430 G HA2 0.495 4.453 3.960 -0.003 0.000 0.288 430 G HA3 0.495 4.453 3.960 -0.003 0.000 0.288 430 G C -0.562 174.355 174.900 0.029 0.000 1.182 430 G CA -0.174 44.937 45.100 0.018 0.000 0.894 430 G HN 0.503 nan 8.290 nan 0.000 0.521 431 T N 0.522 115.094 114.554 0.030 0.000 2.807 431 T HA 0.467 4.815 4.350 -0.003 0.000 0.279 431 T C -1.012 173.719 174.700 0.052 0.000 0.993 431 T CA -0.247 61.877 62.100 0.039 0.000 0.970 431 T CB 1.503 70.384 68.868 0.021 0.000 0.950 431 T HN 0.363 nan 8.240 nan 0.000 0.441 432 L N 4.942 126.221 121.223 0.094 0.000 2.376 432 L HA 0.684 5.022 4.340 -0.003 0.000 0.275 432 L C -1.502 175.432 176.870 0.106 0.000 0.987 432 L CA -0.595 54.327 54.840 0.136 0.000 0.828 432 L CB 0.917 43.109 42.059 0.223 0.000 1.249 432 L HN 0.634 nan 8.230 nan 0.000 0.409 433 I N 5.724 126.310 120.570 0.027 0.000 2.436 433 I HA 0.426 4.594 4.170 -0.003 0.000 0.289 433 I C -1.181 174.898 176.117 -0.065 0.000 1.010 433 I CA -0.850 60.404 61.300 -0.076 0.000 1.098 433 I CB 1.981 39.950 38.000 -0.051 0.000 1.266 433 I HN 0.466 nan 8.210 nan 0.000 0.434 434 L N 7.266 128.387 121.223 -0.169 0.000 2.319 434 L HA 0.670 5.008 4.340 -0.003 0.000 0.281 434 L C -0.248 176.574 176.870 -0.080 0.000 1.005 434 L CA 0.207 54.958 54.840 -0.148 0.000 0.828 434 L CB 1.444 43.347 42.059 -0.260 0.000 1.227 434 L HN 0.721 nan 8.230 nan 0.000 0.415 435 S N 3.648 119.384 115.700 0.061 0.000 2.595 435 S HA 1.027 5.495 4.470 -0.003 0.000 0.281 435 S C -0.820 173.931 174.600 0.252 0.000 1.117 435 S CA -0.263 58.038 58.200 0.168 0.000 0.873 435 S CB 1.845 65.090 63.200 0.075 0.000 1.108 435 S HN 1.185 nan 8.310 nan 0.000 0.477 436 A N 1.353 124.300 122.820 0.211 0.000 2.515 436 A HA 0.982 5.300 4.320 -0.003 0.000 0.298 436 A C -0.546 177.034 177.584 -0.007 0.000 1.059 436 A CA -1.078 51.012 52.037 0.088 0.000 0.698 436 A CB 1.450 20.441 19.000 -0.014 0.000 1.289 436 A HN 1.297 nan 8.150 nan 0.000 0.404 437 R N 0.998 121.459 120.500 -0.064 0.000 2.690 437 R HA 0.537 4.875 4.340 -0.003 0.000 0.269 437 R C -1.681 174.543 176.300 -0.128 0.000 1.037 437 R CA -0.931 55.128 56.100 -0.068 0.000 0.877 437 R CB 0.604 30.913 30.300 0.015 0.000 1.255 437 R HN 0.724 nan 8.270 nan 0.000 0.467 438 H N 0.150 119.224 119.070 0.007 0.000 2.525 438 H HA 0.350 4.904 4.556 -0.002 0.000 0.339 438 H C -0.833 174.501 175.328 0.010 0.000 1.109 438 H CA -0.191 55.861 56.048 0.006 0.000 1.352 438 H CB 1.477 31.238 29.762 -0.002 0.000 1.461 438 H HN 0.615 nan 8.280 nan 0.000 0.533 439 E N 2.767 123.043 120.200 0.126 0.000 2.432 439 E HA 0.376 4.724 4.350 -0.003 0.000 0.272 439 E C 0.278 176.917 176.600 0.064 0.000 0.937 439 E CA 0.065 56.510 56.400 0.075 0.000 0.812 439 E CB 0.308 30.035 29.700 0.046 0.000 1.377 439 E HN 0.907 nan 8.360 nan 0.000 0.399 440 G N 4.551 113.384 108.800 0.055 0.000 2.556 440 G HA2 -0.381 3.577 3.960 -0.003 0.000 0.283 440 G HA3 -0.381 3.577 3.960 -0.003 0.000 0.283 440 G C 0.266 175.197 174.900 0.052 0.000 1.177 440 G CA 0.314 45.438 45.100 0.040 0.000 0.978 440 G HN 0.671 nan 8.290 nan 0.000 0.554 441 N N 1.951 120.679 118.700 0.047 0.000 2.320 441 N HA 0.241 4.979 4.740 -0.003 0.000 0.237 441 N C -0.032 175.521 175.510 0.072 0.000 1.129 441 N CA -0.025 53.059 53.050 0.056 0.000 0.854 441 N CB 0.019 38.530 38.487 0.040 0.000 1.083 441 N HN 0.494 nan 8.380 nan 0.000 0.504 442 N N -0.524 118.221 118.700 0.075 0.000 2.405 442 N HA 0.453 5.191 4.740 -0.003 0.000 0.285 442 N C -1.416 174.129 175.510 0.058 0.000 1.262 442 N CA -0.760 52.330 53.050 0.066 0.000 0.773 442 N CB 2.478 40.987 38.487 0.037 0.000 1.490 442 N HN -0.231 nan 8.380 nan 0.000 0.486 443 V N 1.727 121.657 119.914 0.028 0.000 2.417 443 V HA 0.401 4.518 4.120 -0.003 0.000 0.291 443 V C -0.521 175.562 176.094 -0.019 0.000 1.024 443 V CA -0.600 61.674 62.300 -0.043 0.000 0.861 443 V CB 1.617 33.401 31.823 -0.064 0.000 0.985 443 V HN 0.338 nan 8.190 nan 0.000 0.436 444 V N 6.704 126.605 119.914 -0.021 0.000 2.417 444 V HA 0.542 4.660 4.120 -0.003 0.000 0.291 444 V C -0.232 175.879 176.094 0.028 0.000 1.024 444 V CA -0.411 61.893 62.300 0.007 0.000 0.861 444 V CB 1.700 33.531 31.823 0.014 0.000 0.985 444 V HN 0.664 nan 8.190 nan 0.000 0.436 445 I N 4.361 124.964 120.570 0.054 0.000 2.433 445 I HA 0.539 4.707 4.170 -0.003 0.000 0.292 445 I C -0.196 175.971 176.117 0.085 0.000 1.001 445 I CA -0.401 60.964 61.300 0.108 0.000 1.119 445 I CB 1.921 40.013 38.000 0.154 0.000 1.289 445 I HN 0.607 nan 8.210 nan 0.000 0.438 446 E N 5.112 125.362 120.200 0.085 0.000 2.266 446 E HA 0.617 4.965 4.350 -0.003 0.000 0.268 446 E C -1.421 175.200 176.600 0.035 0.000 0.879 446 E CA -0.846 55.585 56.400 0.053 0.000 0.762 446 E CB 3.347 33.071 29.700 0.041 0.000 1.199 446 E HN 0.210 nan 8.360 nan 0.000 0.422 447 V N 2.369 122.298 119.914 0.025 0.000 2.409 447 V HA 0.304 4.422 4.120 -0.003 0.000 0.290 447 V C -0.515 175.589 176.094 0.017 0.000 1.017 447 V CA -0.567 61.739 62.300 0.009 0.000 0.841 447 V CB 1.431 33.251 31.823 -0.004 0.000 1.003 447 V HN 0.659 nan 8.190 nan 0.000 0.426 448 E N 3.553 123.763 120.200 0.017 0.000 2.248 448 E HA 0.635 4.983 4.350 -0.003 0.000 0.267 448 E C -1.576 175.038 176.600 0.022 0.000 0.877 448 E CA -0.604 55.807 56.400 0.018 0.000 0.759 448 E CB 2.362 32.071 29.700 0.014 0.000 1.182 448 E HN 0.930 nan 8.360 nan 0.000 0.418 449 D N 1.316 121.729 120.400 0.021 0.000 2.547 449 D HA 0.215 4.853 4.640 -0.003 0.000 0.231 449 D C -0.664 175.647 176.300 0.018 0.000 1.099 449 D CA -0.708 53.306 54.000 0.023 0.000 0.901 449 D CB 1.340 42.154 40.800 0.022 0.000 1.478 449 D HN 0.307 nan 8.370 nan 0.000 0.471 450 D N 0.252 120.663 120.400 0.018 0.000 2.738 450 D HA 0.246 4.884 4.640 -0.003 0.000 0.246 450 D C 0.700 177.008 176.300 0.014 0.000 1.270 450 D CA -0.616 53.392 54.000 0.014 0.000 0.833 450 D CB 0.006 40.814 40.800 0.013 0.000 1.040 450 D HN 0.465 nan 8.370 nan 0.000 0.487 451 G N 1.079 109.889 108.800 0.016 0.000 2.546 451 G HA2 0.090 4.048 3.960 -0.003 0.000 0.239 451 G HA3 0.090 4.048 3.960 -0.003 0.000 0.239 451 G C 1.049 175.958 174.900 0.016 0.000 1.476 451 G CA -0.452 44.657 45.100 0.016 0.000 1.064 451 G HN 0.287 nan 8.290 nan 0.000 0.561 452 R N -0.859 119.653 120.500 0.019 0.000 2.235 452 R HA 0.304 4.642 4.340 -0.003 0.000 0.213 452 R C 1.096 177.404 176.300 0.014 0.000 1.059 452 R CA 0.762 56.872 56.100 0.017 0.000 0.997 452 R CB -0.701 29.612 30.300 0.021 0.000 0.884 452 R HN 1.388 nan 8.270 nan 0.000 0.462 453 G N 1.168 109.978 108.800 0.016 0.000 2.781 453 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.683 453 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.683 453 G C -0.485 174.417 174.900 0.003 0.000 1.390 453 G CA -0.408 44.697 45.100 0.009 0.000 0.850 453 G HN 0.140 nan 8.290 nan 0.000 0.557 454 I N 0.936 121.502 120.570 -0.007 0.000 2.588 454 I HA 0.127 4.295 4.170 -0.003 0.000 0.283 454 I C 0.685 176.793 176.117 -0.014 0.000 1.119 454 I CA -0.251 61.037 61.300 -0.019 0.000 1.419 454 I CB 1.214 39.194 38.000 -0.033 0.000 1.394 454 I HN 0.559 nan 8.210 nan 0.000 0.562 455 D N 6.464 126.854 120.400 -0.017 0.000 2.470 455 D HA 0.061 4.699 4.640 -0.003 0.000 0.226 455 D C 1.094 177.389 176.300 -0.007 0.000 1.196 455 D CA 0.006 53.999 54.000 -0.012 0.000 0.979 455 D CB 0.502 41.292 40.800 -0.016 0.000 1.059 455 D HN 0.394 nan 8.370 nan 0.000 0.515 456 K N 1.810 122.207 120.400 -0.005 0.000 2.097 456 K HA -0.175 4.143 4.320 -0.003 0.000 0.206 456 K C 1.496 178.095 176.600 -0.002 0.000 1.049 456 K CA 0.856 57.143 56.287 0.000 0.000 0.933 456 K CB 0.251 32.753 32.500 0.002 0.000 0.717 456 K HN 0.188 nan 8.250 nan 0.000 0.442 457 E N 1.604 121.800 120.200 -0.007 0.000 2.150 457 E HA -0.163 4.185 4.350 -0.003 0.000 0.193 457 E C 1.758 178.347 176.600 -0.017 0.000 0.985 457 E CA 1.355 57.747 56.400 -0.012 0.000 0.814 457 E CB 0.073 29.767 29.700 -0.012 0.000 0.752 457 E HN 0.154 nan 8.360 nan 0.000 0.466 458 K N 0.016 120.407 120.400 -0.014 0.000 2.057 458 K HA -0.098 4.220 4.320 -0.003 0.000 0.206 458 K C 2.115 178.712 176.600 -0.005 0.000 1.050 458 K CA 1.433 57.708 56.287 -0.019 0.000 0.935 458 K CB -0.210 32.278 32.500 -0.020 0.000 0.715 458 K HN 0.164 nan 8.250 nan 0.000 0.439 459 I N 1.100 121.687 120.570 0.027 0.000 2.163 459 I HA -0.315 3.853 4.170 -0.003 0.000 0.243 459 I C 2.322 178.442 176.117 0.005 0.000 1.085 459 I CA 1.282 62.640 61.300 0.096 0.000 1.347 459 I CB -0.251 37.785 38.000 0.061 0.000 1.044 459 I HN 0.204 nan 8.210 nan 0.000 0.408 460 I N 0.436 120.971 120.570 -0.058 0.000 2.163 460 I HA -0.325 3.843 4.170 -0.003 0.000 0.243 460 I C 2.761 178.826 176.117 -0.087 0.000 1.085 460 I CA 1.569 62.807 61.300 -0.103 0.000 1.347 460 I CB -0.409 37.559 38.000 -0.054 0.000 1.044 460 I HN 0.183 nan 8.210 nan 0.000 0.408 461 R N 0.714 121.179 120.500 -0.059 0.000 2.096 461 R HA -0.168 4.170 4.340 -0.003 0.000 0.235 461 R C 2.299 178.549 176.300 -0.084 0.000 1.127 461 R CA 1.315 57.378 56.100 -0.061 0.000 0.968 461 R CB -0.220 30.050 30.300 -0.051 0.000 0.861 461 R HN 0.352 nan 8.270 nan 0.000 0.440 462 K N 0.184 120.526 120.400 -0.098 0.000 2.057 462 K HA -0.057 4.261 4.320 -0.003 0.000 0.206 462 K C 2.159 178.653 176.600 -0.177 0.000 1.050 462 K CA 1.263 57.435 56.287 -0.191 0.000 0.935 462 K CB -0.108 32.199 32.500 -0.322 0.000 0.715 462 K HN 0.147 nan 8.250 nan 0.000 0.439 463 A N 1.359 124.136 122.820 -0.073 0.000 1.933 463 A HA -0.141 4.177 4.320 -0.003 0.000 0.218 463 A C 2.075 179.613 177.584 -0.076 0.000 1.175 463 A CA 1.272 53.263 52.037 -0.078 0.000 0.628 463 A CB -0.523 18.194 19.000 -0.472 0.000 0.814 463 A HN 0.171 nan 8.150 nan 0.000 0.444 464 I N -0.917 119.604 120.570 -0.082 0.000 2.286 464 I HA -0.207 3.961 4.170 -0.003 0.000 0.245 464 I C 2.544 178.632 176.117 -0.048 0.000 1.104 464 I CA 1.579 62.848 61.300 -0.052 0.000 1.397 464 I CB -0.336 37.636 38.000 -0.047 0.000 1.072 464 I HN 0.521 nan 8.210 nan 0.000 0.417 465 E N 1.423 121.582 120.200 -0.068 0.000 2.085 465 E HA -0.234 4.114 4.350 -0.003 0.000 0.194 465 E C 1.658 178.219 176.600 -0.064 0.000 0.994 465 E CA 1.169 57.528 56.400 -0.069 0.000 0.801 465 E CB 0.207 29.851 29.700 -0.093 0.000 0.743 465 E HN 0.212 nan 8.360 nan 0.000 0.453 466 K N -0.593 119.761 120.400 -0.077 0.000 2.525 466 K HA 0.035 4.353 4.320 -0.003 0.000 0.192 466 K C 1.161 177.758 176.600 -0.004 0.000 1.029 466 K CA 0.797 57.054 56.287 -0.051 0.000 1.029 466 K CB 0.279 32.739 32.500 -0.068 0.000 0.814 466 K HN 0.366 nan 8.250 nan 0.000 0.503 467 G N 1.332 110.129 108.800 -0.005 0.000 2.155 467 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.257 467 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.257 467 G C 0.760 175.684 174.900 0.040 0.000 0.983 467 G CA 0.190 45.297 45.100 0.013 0.000 0.676 467 G HN 0.225 nan 8.290 nan 0.000 0.528 468 L N -0.123 121.137 121.223 0.062 0.000 2.201 468 L HA 0.293 4.631 4.340 -0.003 0.000 0.212 468 L C 1.770 178.701 176.870 0.101 0.000 1.105 468 L CA 2.115 57.024 54.840 0.117 0.000 0.775 468 L CB -1.115 41.069 42.059 0.209 0.000 0.913 468 L HN 0.774 nan 8.230 nan 0.000 0.440 469 I N -3.936 116.665 120.570 0.052 0.000 3.181 469 I HA 0.440 4.607 4.170 -0.003 0.000 0.311 469 I C -1.271 174.856 176.117 0.015 0.000 1.287 469 I CA -1.101 60.226 61.300 0.044 0.000 0.958 469 I CB 2.221 40.252 38.000 0.051 0.000 1.294 469 I HN -0.157 nan 8.210 nan 0.000 0.467 470 D N 1.227 121.637 120.400 0.016 0.000 2.494 470 D HA 0.214 4.852 4.640 -0.003 0.000 0.259 470 D C 0.654 176.955 176.300 0.001 0.000 1.109 470 D CA -0.312 53.691 54.000 0.005 0.000 1.040 470 D CB 0.928 41.733 40.800 0.008 0.000 1.175 470 D HN 0.719 nan 8.370 nan 0.000 0.584 471 E N 0.201 120.400 120.200 -0.003 0.000 2.085 471 E HA -0.166 4.182 4.350 -0.003 0.000 0.194 471 E C 1.645 178.246 176.600 0.002 0.000 0.994 471 E CA 1.128 57.526 56.400 -0.004 0.000 0.801 471 E CB -0.162 29.535 29.700 -0.006 0.000 0.743 471 E HN 0.450 nan 8.360 nan 0.000 0.453 472 S N 0.634 116.337 115.700 0.005 0.000 2.356 472 S HA -0.152 4.316 4.470 -0.003 0.000 0.223 472 S C 1.956 176.564 174.600 0.013 0.000 1.032 472 S CA 1.591 59.795 58.200 0.008 0.000 1.005 472 S CB -0.187 63.018 63.200 0.008 0.000 0.867 472 S HN 0.249 nan 8.310 nan 0.000 0.449 473 K N 1.403 121.813 120.400 0.018 0.000 2.057 473 K HA 0.034 4.352 4.320 -0.003 0.000 0.206 473 K C 2.162 178.781 176.600 0.031 0.000 1.050 473 K CA 1.021 57.325 56.287 0.027 0.000 0.935 473 K CB -0.377 32.146 32.500 0.037 0.000 0.715 473 K HN 0.267 nan 8.250 nan 0.000 0.439 474 A N 0.988 123.820 122.820 0.021 0.000 1.948 474 A HA -0.173 4.145 4.320 -0.003 0.000 0.220 474 A C 2.297 179.891 177.584 0.017 0.000 1.177 474 A CA 2.004 54.050 52.037 0.015 0.000 0.636 474 A CB -0.913 18.082 19.000 -0.008 0.000 0.815 474 A HN 0.477 nan 8.150 nan 0.000 0.449 475 A N -0.687 122.140 122.820 0.012 0.000 2.067 475 A HA -0.008 4.310 4.320 -0.003 0.000 0.219 475 A C 2.199 179.792 177.584 0.015 0.000 1.158 475 A CA 2.149 54.193 52.037 0.011 0.000 0.661 475 A CB -0.899 18.106 19.000 0.007 0.000 0.801 475 A HN 0.831 nan 8.150 nan 0.000 0.452 476 T N -2.840 111.726 114.554 0.021 0.000 3.040 476 T HA 0.400 4.748 4.350 -0.003 0.000 0.250 476 T C 0.499 175.216 174.700 0.028 0.000 1.058 476 T CA -0.345 61.767 62.100 0.021 0.000 0.988 476 T CB -0.469 68.411 68.868 0.019 0.000 0.993 476 T HN 0.197 nan 8.240 nan 0.000 0.519 477 L N 3.622 124.869 121.223 0.040 0.000 2.485 477 L HA 0.263 4.601 4.340 -0.003 0.000 0.275 477 L C 1.073 177.966 176.870 0.038 0.000 1.207 477 L CA -0.522 54.350 54.840 0.054 0.000 0.855 477 L CB 0.448 42.564 42.059 0.095 0.000 1.114 477 L HN 0.406 nan 8.230 nan 0.000 0.485 478 S N 0.661 116.379 115.700 0.030 0.000 2.632 478 S HA 0.126 4.594 4.470 -0.003 0.000 0.267 478 S C 0.631 175.244 174.600 0.021 0.000 1.276 478 S CA -0.852 57.359 58.200 0.018 0.000 0.998 478 S CB 1.384 64.589 63.200 0.007 0.000 0.953 478 S HN 0.587 nan 8.310 nan 0.000 0.547 479 D N 0.692 121.101 120.400 0.014 0.000 2.116 479 D HA -0.117 4.521 4.640 -0.003 0.000 0.193 479 D C 2.036 178.339 176.300 0.006 0.000 0.998 479 D CA 1.416 55.423 54.000 0.012 0.000 0.836 479 D CB -0.254 40.550 40.800 0.006 0.000 0.951 479 D HN 0.530 nan 8.370 nan 0.000 0.449 480 Q N 0.511 120.310 119.800 -0.003 0.000 2.124 480 Q HA -0.126 4.212 4.340 -0.003 0.000 0.202 480 Q C 2.053 178.030 176.000 -0.039 0.000 0.977 480 Q CA 0.930 56.724 55.803 -0.015 0.000 0.850 480 Q CB -0.177 28.554 28.738 -0.012 0.000 0.901 480 Q HN 0.548 nan 8.270 nan 0.000 0.429 481 E N -0.009 120.171 120.200 -0.033 0.000 2.106 481 E HA -0.103 4.245 4.350 -0.003 0.000 0.192 481 E C 2.102 178.688 176.600 -0.024 0.000 0.984 481 E CA 0.619 56.973 56.400 -0.078 0.000 0.806 481 E CB -0.039 29.648 29.700 -0.022 0.000 0.750 481 E HN 0.327 nan 8.360 nan 0.000 0.458 482 I N 0.947 121.579 120.570 0.104 0.000 2.163 482 I HA -0.274 3.894 4.170 -0.003 0.000 0.240 482 I C 2.317 178.518 176.117 0.140 0.000 1.081 482 I CA 1.058 62.493 61.300 0.224 0.000 1.353 482 I CB -0.229 37.832 38.000 0.101 0.000 1.054 482 I HN 0.096 nan 8.210 nan 0.000 0.407 483 L N 0.416 121.641 121.223 0.004 0.000 2.131 483 L HA -0.185 4.153 4.340 -0.003 0.000 0.210 483 L C 1.953 178.708 176.870 -0.191 0.000 1.092 483 L CA 1.184 55.973 54.840 -0.084 0.000 0.759 483 L CB -0.764 41.246 42.059 -0.080 0.000 0.903 483 L HN 0.277 nan 8.230 nan 0.000 0.435 484 N N -0.162 118.433 118.700 -0.175 0.000 2.443 484 N HA -0.147 4.591 4.740 -0.003 0.000 0.184 484 N C 1.493 176.794 175.510 -0.349 0.000 1.037 484 N CA 0.992 53.914 53.050 -0.213 0.000 0.896 484 N CB -0.281 38.091 38.487 -0.193 0.000 0.959 484 N HN 0.220 nan 8.380 nan 0.000 0.442 485 F N -0.265 119.461 119.950 -0.373 0.000 2.451 485 F HA -0.040 4.484 4.527 -0.005 0.000 0.299 485 F C 1.485 176.896 175.800 -0.649 0.000 1.101 485 F CA 0.214 57.815 58.000 -0.666 0.000 1.436 485 F CB 0.063 38.424 39.000 -1.065 0.000 1.074 485 F HN 0.047 nan 8.300 nan 0.000 0.553 486 L N -1.449 119.566 121.223 -0.346 0.000 2.275 486 L HA -0.133 4.205 4.340 -0.003 0.000 0.215 486 L C 1.452 178.154 176.870 -0.281 0.000 1.119 486 L CA 1.559 56.200 54.840 -0.331 0.000 0.790 486 L CB -1.102 40.650 42.059 -0.513 0.000 0.919 486 L HN 0.131 nan 8.230 nan 0.000 0.443 487 F N -1.922 117.982 119.950 -0.077 0.000 2.727 487 F HA 0.159 4.686 4.527 -0.000 0.000 0.302 487 F C 0.752 176.519 175.800 -0.055 0.000 1.097 487 F CA -0.590 57.373 58.000 -0.062 0.000 1.330 487 F CB 0.379 39.329 39.000 -0.082 0.000 1.084 487 F HN -0.339 nan 8.300 nan 0.000 0.578 488 V N 4.053 124.016 119.914 0.082 0.000 2.432 488 V HA 0.146 4.264 4.120 -0.003 0.000 0.271 488 V C -1.824 174.365 176.094 0.157 0.000 1.046 488 V CA -1.891 60.458 62.300 0.081 0.000 0.945 488 V CB 0.441 32.287 31.823 0.039 0.000 0.992 488 V HN -0.073 nan 8.190 nan 0.000 0.471 489 P HA 0.176 nan 4.420 nan 0.000 0.271 489 P C 0.753 178.134 177.300 0.136 0.000 1.216 489 P CA 0.812 63.982 63.100 0.117 0.000 0.771 489 P CB 1.061 32.806 31.700 0.075 0.000 0.864 490 G N 2.177 111.052 108.800 0.125 0.000 2.147 490 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.244 490 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.244 490 G C 0.112 175.092 174.900 0.133 0.000 1.005 490 G CA 0.211 45.372 45.100 0.100 0.000 0.713 490 G HN 0.515 nan 8.290 nan 0.000 0.515 491 F N 2.139 122.113 119.950 0.040 0.000 2.213 491 F HA 0.383 4.906 4.527 -0.007 0.000 0.272 491 F C 1.917 177.721 175.800 0.006 0.000 1.095 491 F CA 1.282 59.307 58.000 0.042 0.000 1.128 491 F CB -0.657 38.396 39.000 0.088 0.000 1.091 491 F HN 0.471 nan 8.300 nan 0.000 0.530 492 S N 0.023 115.702 115.700 -0.034 0.000 2.566 492 S HA 0.007 4.475 4.470 -0.003 0.000 0.280 492 S C 0.880 175.391 174.600 -0.149 0.000 1.343 492 S CA 0.147 58.250 58.200 -0.162 0.000 1.036 492 S CB 1.030 64.266 63.200 0.060 0.000 0.866 492 S HN 0.421 nan 8.310 nan 0.000 0.526 493 T N 1.437 115.891 114.554 -0.167 0.000 2.896 493 T HA 0.013 4.361 4.350 -0.003 0.000 0.263 493 T C 1.869 176.532 174.700 -0.061 0.000 1.050 493 T CA 0.771 62.803 62.100 -0.113 0.000 1.140 493 T CB -0.242 68.556 68.868 -0.116 0.000 0.877 493 T HN 0.555 nan 8.240 nan 0.000 0.457 494 K N 1.745 122.114 120.400 -0.051 0.000 2.097 494 K HA -0.080 4.238 4.320 -0.003 0.000 0.206 494 K C 2.165 178.761 176.600 -0.006 0.000 1.049 494 K CA 1.330 57.602 56.287 -0.024 0.000 0.933 494 K CB -0.357 32.127 32.500 -0.027 0.000 0.717 494 K HN 0.507 nan 8.250 nan 0.000 0.442 495 E N 0.444 120.643 120.200 -0.002 0.000 2.097 495 E HA -0.263 4.085 4.350 -0.003 0.000 0.196 495 E C 1.983 178.589 176.600 0.010 0.000 1.000 495 E CA 2.375 58.784 56.400 0.016 0.000 0.804 495 E CB -0.013 29.708 29.700 0.035 0.000 0.740 495 E HN 0.320 nan 8.360 nan 0.000 0.454 496 K N 0.274 120.672 120.400 -0.004 0.000 2.147 496 K HA -0.077 4.241 4.320 -0.003 0.000 0.205 496 K C 2.058 178.658 176.600 -0.000 0.000 1.049 496 K CA 1.425 57.710 56.287 -0.004 0.000 0.936 496 K CB -0.975 31.514 32.500 -0.019 0.000 0.722 496 K HN 0.110 nan 8.250 nan 0.000 0.446 497 V N 0.765 120.679 119.914 -0.001 0.000 2.270 497 V HA -0.229 3.889 4.120 -0.003 0.000 0.245 497 V C 2.718 178.822 176.094 0.016 0.000 1.043 497 V CA 2.296 64.600 62.300 0.006 0.000 1.014 497 V CB -0.384 31.443 31.823 0.006 0.000 0.645 497 V HN 0.715 nan 8.190 nan 0.000 0.447 498 S N -0.386 115.328 115.700 0.024 0.000 2.383 498 S HA -0.253 4.215 4.470 -0.003 0.000 0.229 498 S C 1.864 176.482 174.600 0.031 0.000 1.030 498 S CA 1.922 60.143 58.200 0.035 0.000 1.002 498 S CB -0.368 62.859 63.200 0.045 0.000 0.829 498 S HN 0.726 nan 8.310 nan 0.000 0.467 499 E N 0.117 120.331 120.200 0.024 0.000 2.418 499 E HA -0.028 4.320 4.350 -0.003 0.000 0.197 499 E C 1.837 178.448 176.600 0.018 0.000 1.026 499 E CA 0.658 57.071 56.400 0.022 0.000 0.862 499 E CB -0.035 29.676 29.700 0.019 0.000 0.799 499 E HN 0.377 nan 8.360 nan 0.000 0.518 500 V N 0.695 120.618 119.914 0.016 0.000 2.594 500 V HA -0.182 3.936 4.120 -0.003 0.000 0.253 500 V C 1.643 177.746 176.094 0.015 0.000 1.069 500 V CA 1.628 63.935 62.300 0.013 0.000 1.082 500 V CB -0.020 31.809 31.823 0.010 0.000 0.680 500 V HN 0.170 nan 8.190 nan 0.000 0.469 501 S N -0.241 115.471 115.700 0.020 0.000 2.597 501 S HA 0.358 4.825 4.470 -0.003 0.000 0.224 501 S C 1.349 175.963 174.600 0.024 0.000 0.955 501 S CA 0.516 58.729 58.200 0.021 0.000 0.933 501 S CB 0.418 63.633 63.200 0.025 0.000 0.788 501 S HN 0.846 nan 8.310 nan 0.000 0.488 502 G N 1.496 110.310 108.800 0.023 0.000 2.295 502 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.287 502 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.287 502 G C -0.009 174.910 174.900 0.031 0.000 1.055 502 G CA 0.323 45.437 45.100 0.024 0.000 0.922 502 G HN 0.894 nan 8.290 nan 0.000 0.503 503 R N -1.112 119.409 120.500 0.035 0.000 2.707 503 R HA 0.932 5.270 4.340 -0.003 0.000 0.272 503 R C 0.448 176.774 176.300 0.044 0.000 1.011 503 R CA 0.344 56.472 56.100 0.046 0.000 0.893 503 R CB 0.695 31.030 30.300 0.059 0.000 1.233 503 R HN 1.769 nan 8.270 nan 0.000 0.464 504 G N 0.471 109.297 108.800 0.043 0.000 2.467 504 G HA2 0.465 4.423 3.960 -0.003 0.000 0.257 504 G HA3 0.465 4.423 3.960 -0.003 0.000 0.257 504 G C 0.071 174.974 174.900 0.006 0.000 1.227 504 G CA 0.049 45.161 45.100 0.021 0.000 0.835 504 G HN 0.971 nan 8.290 nan 0.000 0.556 505 V N 2.287 122.196 119.914 -0.007 0.000 3.133 505 V HA 0.435 4.553 4.120 -0.003 0.000 0.305 505 V C 1.885 177.900 176.094 -0.133 0.000 1.084 505 V CA 0.924 63.213 62.300 -0.018 0.000 1.089 505 V CB 1.232 33.060 31.823 0.008 0.000 1.073 505 V HN 0.940 nan 8.190 nan 0.000 0.477 506 G N 3.714 112.421 108.800 -0.154 0.000 2.599 506 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.219 506 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.219 506 G C 1.257 176.036 174.900 -0.201 0.000 1.193 506 G CA 1.524 46.423 45.100 -0.336 0.000 0.778 506 G HN 0.634 nan 8.290 nan 0.000 0.589 507 M N 1.010 120.586 119.600 -0.040 0.000 2.149 507 M HA -0.035 4.443 4.480 -0.003 0.000 0.261 507 M C 2.030 178.388 176.300 0.096 0.000 1.064 507 M CA 1.246 56.589 55.300 0.072 0.000 1.102 507 M CB -1.122 31.517 32.600 0.065 0.000 1.369 507 M HN 0.322 nan 8.290 nan 0.000 0.408 508 D N 0.564 120.980 120.400 0.027 0.000 2.084 508 D HA -0.104 4.534 4.640 -0.003 0.000 0.194 508 D C 2.001 178.288 176.300 -0.021 0.000 0.990 508 D CA 1.331 55.345 54.000 0.022 0.000 0.826 508 D CB -0.062 40.745 40.800 0.012 0.000 0.971 508 D HN 0.165 nan 8.370 nan 0.000 0.453 509 V N 0.490 120.348 119.914 -0.093 0.000 2.287 509 V HA -0.222 3.896 4.120 -0.003 0.000 0.248 509 V C 2.880 178.942 176.094 -0.052 0.000 1.053 509 V CA 1.522 63.766 62.300 -0.093 0.000 1.027 509 V CB -0.551 31.148 31.823 -0.207 0.000 0.646 509 V HN 0.115 nan 8.190 nan 0.000 0.447 510 V N 0.192 120.067 119.914 -0.065 0.000 2.237 510 V HA -0.302 3.816 4.120 -0.003 0.000 0.245 510 V C 2.466 178.550 176.094 -0.016 0.000 1.046 510 V CA 2.488 64.790 62.300 0.004 0.000 1.007 510 V CB -0.755 31.098 31.823 0.050 0.000 0.638 510 V HN 0.558 nan 8.190 nan 0.000 0.445 511 K N 1.109 121.496 120.400 -0.023 0.000 2.032 511 K HA -0.211 4.107 4.320 -0.003 0.000 0.209 511 K C 1.757 178.286 176.600 -0.119 0.000 1.048 511 K CA 2.437 58.639 56.287 -0.143 0.000 0.927 511 K CB -0.606 31.788 32.500 -0.176 0.000 0.712 511 K HN 0.626 nan 8.250 nan 0.000 0.441 512 N N -0.690 117.972 118.700 -0.064 0.000 2.188 512 N HA -0.104 4.634 4.740 -0.003 0.000 0.184 512 N C 1.570 177.055 175.510 -0.042 0.000 1.018 512 N CA 1.151 54.171 53.050 -0.050 0.000 0.858 512 N CB 0.049 38.522 38.487 -0.023 0.000 0.989 512 N HN -0.066 nan 8.380 nan 0.000 0.426 513 V N 0.507 120.406 119.914 -0.025 0.000 2.358 513 V HA -0.170 3.948 4.120 -0.003 0.000 0.246 513 V C 2.181 178.246 176.094 -0.049 0.000 1.047 513 V CA 1.225 63.518 62.300 -0.013 0.000 1.035 513 V CB -0.398 31.439 31.823 0.023 0.000 0.658 513 V HN 0.151 nan 8.190 nan 0.000 0.452 514 V N -0.162 119.710 119.914 -0.070 0.000 2.343 514 V HA -0.278 3.840 4.120 -0.003 0.000 0.247 514 V C 2.405 178.415 176.094 -0.139 0.000 1.051 514 V CA 2.129 64.361 62.300 -0.114 0.000 1.036 514 V CB -0.606 31.148 31.823 -0.116 0.000 0.654 514 V HN 0.612 nan 8.190 nan 0.000 0.451 515 E N 0.409 120.535 120.200 -0.123 0.000 2.204 515 E HA -0.160 4.188 4.350 -0.003 0.000 0.194 515 E C 2.275 178.821 176.600 -0.090 0.000 0.989 515 E CA 1.332 57.663 56.400 -0.114 0.000 0.824 515 E CB -0.171 29.464 29.700 -0.109 0.000 0.756 515 E HN 0.758 nan 8.360 nan 0.000 0.477 516 S N 0.358 116.016 115.700 -0.071 0.000 2.474 516 S HA -0.055 4.413 4.470 -0.003 0.000 0.235 516 S C 1.661 176.230 174.600 -0.052 0.000 0.997 516 S CA 0.577 58.752 58.200 -0.042 0.000 0.949 516 S CB -0.137 63.054 63.200 -0.015 0.000 0.766 516 S HN 0.193 nan 8.310 nan 0.000 0.517 517 L N 0.737 121.880 121.223 -0.132 0.000 2.667 517 L HA 0.350 4.688 4.340 -0.003 0.000 0.232 517 L C 0.202 176.914 176.870 -0.263 0.000 1.138 517 L CA -0.287 54.398 54.840 -0.258 0.000 0.921 517 L CB -0.586 41.138 42.059 -0.558 0.000 1.180 517 L HN 0.166 nan 8.230 nan 0.000 0.487 518 N N 0.870 119.482 118.700 -0.148 0.000 2.776 518 N HA -0.129 4.609 4.740 -0.003 0.000 0.249 518 N C 0.360 175.786 175.510 -0.140 0.000 1.111 518 N CA 0.917 53.902 53.050 -0.108 0.000 0.711 518 N CB -0.954 37.503 38.487 -0.050 0.000 1.065 518 N HN 0.546 nan 8.380 nan 0.000 0.556 519 G N -0.721 107.969 108.800 -0.183 0.000 2.531 519 G HA2 0.693 4.651 3.960 -0.003 0.000 0.313 519 G HA3 0.693 4.651 3.960 -0.003 0.000 0.313 519 G C -0.070 174.749 174.900 -0.136 0.000 1.238 519 G CA 0.336 45.334 45.100 -0.170 0.000 0.994 519 G HN 0.356 nan 8.290 nan 0.000 0.493 520 S N -1.637 113.992 115.700 -0.119 0.000 2.599 520 S HA 0.768 5.236 4.470 -0.003 0.000 0.294 520 S C -0.913 173.614 174.600 -0.122 0.000 1.094 520 S CA -0.770 57.356 58.200 -0.125 0.000 0.931 520 S CB 1.940 65.086 63.200 -0.091 0.000 1.093 520 S HN 0.920 nan 8.310 nan 0.000 0.488 521 I N 1.716 122.185 120.570 -0.168 0.000 2.656 521 I HA 0.670 4.838 4.170 -0.003 0.000 0.292 521 I C -1.053 175.031 176.117 -0.056 0.000 1.144 521 I CA -0.240 60.986 61.300 -0.123 0.000 1.038 521 I CB 2.123 40.012 38.000 -0.186 0.000 1.244 521 I HN 1.081 nan 8.210 nan 0.000 0.420 522 S N 6.954 122.701 115.700 0.079 0.000 2.595 522 S HA 0.774 5.242 4.470 -0.003 0.000 0.281 522 S C -0.979 173.730 174.600 0.182 0.000 1.117 522 S CA -0.757 57.539 58.200 0.160 0.000 0.873 522 S CB 2.016 65.260 63.200 0.074 0.000 1.108 522 S HN 0.512 nan 8.310 nan 0.000 0.477 523 I N 0.947 121.611 120.570 0.156 0.000 2.582 523 I HA 0.519 4.687 4.170 -0.003 0.000 0.292 523 I C -0.698 175.435 176.117 0.026 0.000 1.066 523 I CA -0.527 60.813 61.300 0.066 0.000 1.053 523 I CB 2.266 40.251 38.000 -0.025 0.000 1.241 523 I HN 0.717 nan 8.210 nan 0.000 0.421 524 E N 3.719 123.930 120.200 0.018 0.000 2.293 524 E HA 0.705 5.053 4.350 -0.003 0.000 0.270 524 E C -1.297 175.305 176.600 0.004 0.000 0.879 524 E CA -0.761 55.645 56.400 0.010 0.000 0.756 524 E CB 2.698 32.407 29.700 0.015 0.000 1.208 524 E HN 0.467 nan 8.360 nan 0.000 0.428 525 S N 1.802 117.502 115.700 -0.000 0.000 2.543 525 S HA 0.304 4.772 4.470 -0.003 0.000 0.274 525 S C -1.763 172.837 174.600 0.000 0.000 1.149 525 S CA -0.759 57.440 58.200 -0.001 0.000 0.866 525 S CB 1.214 64.409 63.200 -0.008 0.000 1.111 525 S HN 0.387 nan 8.310 nan 0.000 0.457 526 E N 1.718 121.919 120.200 0.002 0.000 2.277 526 E HA 0.347 4.695 4.350 -0.003 0.000 0.266 526 E C -1.012 175.590 176.600 0.003 0.000 0.901 526 E CA -1.035 55.366 56.400 0.003 0.000 0.782 526 E CB 1.575 31.277 29.700 0.004 0.000 1.228 526 E HN 0.559 nan 8.360 nan 0.000 0.424 527 K N 1.489 121.890 120.400 0.002 0.000 2.405 527 K HA -0.126 4.192 4.320 -0.003 0.000 0.273 527 K C -0.212 176.390 176.600 0.004 0.000 1.116 527 K CA 0.861 57.149 56.287 0.002 0.000 1.155 527 K CB -0.460 32.041 32.500 0.002 0.000 0.858 527 K HN 0.577 nan 8.250 nan 0.000 0.477 528 D N 2.730 123.132 120.400 0.005 0.000 3.077 528 D HA -0.203 4.435 4.640 -0.003 0.000 0.217 528 D C -0.307 175.997 176.300 0.007 0.000 1.162 528 D CA 1.754 55.758 54.000 0.006 0.000 0.943 528 D CB -0.297 40.506 40.800 0.005 0.000 1.122 528 D HN 0.782 nan 8.370 nan 0.000 0.413 529 K N -0.617 119.787 120.400 0.007 0.000 2.413 529 K HA 0.486 4.804 4.320 -0.003 0.000 0.204 529 K C 0.831 177.436 176.600 0.009 0.000 1.041 529 K CA 0.318 56.609 56.287 0.007 0.000 1.082 529 K CB 1.323 33.827 32.500 0.006 0.000 0.871 529 K HN 0.291 nan 8.250 nan 0.000 0.535 530 G N 0.644 109.450 108.800 0.010 0.000 2.498 530 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.651 530 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.651 530 G C -0.899 174.007 174.900 0.011 0.000 1.284 530 G CA -1.036 44.071 45.100 0.012 0.000 0.950 530 G HN -0.028 nan 8.290 nan 0.000 0.511 531 T N 0.298 114.860 114.554 0.014 0.000 2.912 531 T HA 0.651 4.999 4.350 -0.003 0.000 0.299 531 T C -0.531 174.179 174.700 0.016 0.000 1.052 531 T CA -0.567 61.540 62.100 0.012 0.000 0.996 531 T CB 2.031 70.907 68.868 0.013 0.000 1.070 531 T HN 0.759 nan 8.240 nan 0.000 0.465 532 K N 2.557 122.968 120.400 0.018 0.000 2.507 532 K HA 0.653 4.971 4.320 -0.003 0.000 0.252 532 K C -1.528 175.092 176.600 0.033 0.000 0.943 532 K CA -0.611 55.690 56.287 0.023 0.000 0.808 532 K CB 1.254 33.766 32.500 0.021 0.000 1.142 532 K HN 0.380 nan 8.250 nan 0.000 0.426 533 V N 3.421 123.360 119.914 0.040 0.000 2.398 533 V HA 0.372 4.490 4.120 -0.003 0.000 0.286 533 V C -0.407 175.721 176.094 0.056 0.000 1.026 533 V CA -0.569 61.767 62.300 0.061 0.000 0.868 533 V CB 1.656 33.521 31.823 0.070 0.000 0.982 533 V HN 0.822 nan 8.190 nan 0.000 0.443 534 T N 6.433 121.023 114.554 0.059 0.000 2.792 534 T HA 0.658 5.006 4.350 -0.003 0.000 0.280 534 T C -0.353 174.367 174.700 0.034 0.000 0.990 534 T CA -0.172 61.955 62.100 0.044 0.000 0.960 534 T CB 1.071 69.960 68.868 0.035 0.000 0.939 534 T HN 0.381 nan 8.240 nan 0.000 0.439 535 I N 3.436 124.023 120.570 0.028 0.000 2.406 535 I HA 0.453 4.621 4.170 -0.003 0.000 0.290 535 I C 0.135 176.249 176.117 -0.005 0.000 0.999 535 I CA -0.868 60.435 61.300 0.004 0.000 1.124 535 I CB 1.585 39.594 38.000 0.015 0.000 1.289 535 I HN 0.335 nan 8.210 nan 0.000 0.441 536 R N 7.078 127.559 120.500 -0.030 0.000 2.343 536 R HA 0.717 5.055 4.340 -0.003 0.000 0.320 536 R C -1.251 175.013 176.300 -0.061 0.000 0.956 536 R CA -0.705 55.377 56.100 -0.029 0.000 0.836 536 R CB 1.824 32.109 30.300 -0.024 0.000 1.151 536 R HN 0.494 nan 8.270 nan 0.000 0.450 537 L N 4.155 125.348 121.223 -0.051 0.000 2.341 537 L HA 0.607 4.945 4.340 -0.003 0.000 0.267 537 L C -2.097 174.778 176.870 0.009 0.000 1.009 537 L CA -2.478 52.300 54.840 -0.104 0.000 0.819 537 L CB 2.368 44.337 42.059 -0.149 0.000 1.323 537 L HN 0.359 nan 8.230 nan 0.000 0.425 538 P HA 0.045 nan 4.420 nan 0.000 0.274 538 P C 0.160 177.633 177.300 0.289 0.000 1.246 538 P CA -0.464 62.731 63.100 0.158 0.000 0.795 538 P CB 1.520 33.319 31.700 0.164 0.000 1.006 539 L N 0.107 121.440 121.223 0.183 0.000 2.071 539 L HA 0.019 4.357 4.340 -0.003 0.000 0.201 539 L C 0.904 177.830 176.870 0.093 0.000 1.076 539 L CA 1.819 56.743 54.840 0.140 0.000 0.755 539 L CB -1.727 40.390 42.059 0.098 0.000 0.915 539 L HN 0.560 nan 8.230 nan 0.000 0.445 540 T N 0.000 114.604 114.554 0.083 0.000 3.816 540 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 540 T CA 0.000 62.123 62.100 0.038 0.000 1.349 540 T CB 0.000 68.915 68.868 0.078 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658