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 3h6i_1_E DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AXXXXXXLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S 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 302 T HA 0.000 nan 4.350 nan 0.000 0.228 302 T C 0.000 174.731 174.700 0.052 0.000 1.109 302 T CA 0.000 62.131 62.100 0.052 0.000 1.349 302 T CB 0.000 68.909 68.868 0.068 0.000 0.612 303 I N 3.113 123.717 120.570 0.056 0.000 2.465 303 I HA 0.702 4.872 4.170 0.000 0.000 0.291 303 I C 0.147 176.308 176.117 0.075 0.000 1.014 303 I CA -1.091 60.247 61.300 0.062 0.000 1.093 303 I CB 1.570 39.607 38.000 0.061 0.000 1.267 303 I HN 0.631 nan 8.210 nan 0.000 0.431 304 V N 2.216 122.180 119.914 0.083 0.000 2.864 304 V HA 1.060 5.180 4.120 0.000 0.000 0.314 304 V C -0.407 175.753 176.094 0.111 0.000 1.073 304 V CA -0.688 61.670 62.300 0.096 0.000 0.956 304 V CB 1.853 33.729 31.823 0.089 0.000 1.023 304 V HN 0.948 nan 8.190 nan 0.000 0.435 305 A N 4.147 127.044 122.820 0.130 0.000 2.488 305 A HA 0.949 5.269 4.320 0.000 0.000 0.298 305 A C -1.185 176.500 177.584 0.169 0.000 1.044 305 A CA -0.550 51.573 52.037 0.143 0.000 0.693 305 A CB 1.693 20.774 19.000 0.134 0.000 1.272 305 A HN 2.241 nan 8.150 nan 0.000 0.402 306 L N -1.138 120.203 121.223 0.197 0.000 2.466 306 L HA 0.769 5.109 4.340 0.000 0.000 0.258 306 L C -0.750 176.286 176.870 0.277 0.000 0.973 306 L CA -0.779 54.209 54.840 0.247 0.000 0.826 306 L CB 1.584 43.823 42.059 0.301 0.000 1.372 306 L HN 0.497 nan 8.230 nan 0.000 0.409 307 K N 1.820 122.385 120.400 0.274 0.000 2.172 307 K HA 0.600 4.920 4.320 0.000 0.000 0.276 307 K C -1.392 175.406 176.600 0.330 0.000 1.013 307 K CA -0.480 55.930 56.287 0.204 0.000 0.913 307 K CB 1.217 33.794 32.500 0.129 0.000 1.055 307 K HN 0.738 nan 8.250 nan 0.000 0.461 308 Y N -0.197 120.206 120.300 0.172 0.000 2.602 308 Y HA 0.539 5.089 4.550 0.000 0.000 0.342 308 Y C -2.890 173.062 175.900 0.086 0.000 1.029 308 Y CA -3.806 54.359 58.100 0.109 0.000 1.080 308 Y CB 0.455 38.962 38.460 0.078 0.000 1.284 308 Y HN 0.398 nan 8.280 nan 0.000 0.485 309 P HA 0.214 nan 4.420 nan 0.000 0.264 309 P C 0.649 178.026 177.300 0.128 0.000 1.229 309 P CA 2.137 65.306 63.100 0.115 0.000 0.780 309 P CB 0.563 32.335 31.700 0.120 0.000 0.808 310 G N 2.225 111.018 108.800 -0.011 0.000 2.218 310 G HA2 0.017 3.977 3.960 0.000 0.000 0.216 310 G HA3 0.017 3.977 3.960 0.000 0.000 0.216 310 G C 0.360 175.162 174.900 -0.163 0.000 0.994 310 G CA -0.184 44.932 45.100 0.027 0.000 0.637 310 G HN 0.927 nan 8.290 nan 0.000 0.505 311 G N -1.988 106.348 108.800 -0.773 0.000 2.474 311 G HA2 0.637 4.597 3.960 0.000 0.000 0.234 311 G HA3 0.637 4.597 3.960 0.000 0.000 0.234 311 G C -1.528 172.897 174.900 -0.793 0.000 1.204 311 G CA 0.528 45.208 45.100 -0.701 0.000 0.939 311 G HN 1.590 nan 8.290 nan 0.000 0.491 312 V N -0.936 118.787 119.914 -0.318 0.000 3.012 312 V HA 0.786 4.906 4.120 0.000 0.000 0.307 312 V C -1.312 174.956 176.094 0.291 0.000 1.166 312 V CA -0.512 61.812 62.300 0.040 0.000 0.974 312 V CB 1.854 33.718 31.823 0.069 0.000 1.040 312 V HN 1.499 nan 8.190 nan 0.000 0.428 313 V N 7.282 127.383 119.914 0.313 0.000 2.735 313 V HA 0.774 4.894 4.120 0.000 0.000 0.310 313 V C -0.716 175.485 176.094 0.180 0.000 1.061 313 V CA -0.530 61.919 62.300 0.248 0.000 0.913 313 V CB 1.849 33.809 31.823 0.228 0.000 1.005 313 V HN 1.025 nan 8.190 nan 0.000 0.428 314 M N 6.459 126.144 119.600 0.142 0.000 2.263 314 M HA 0.868 5.348 4.480 0.000 0.000 0.295 314 M C -1.020 175.334 176.300 0.090 0.000 1.028 314 M CA -0.375 54.997 55.300 0.120 0.000 0.921 314 M CB 1.708 34.383 32.600 0.125 0.000 1.601 314 M HN 0.900 nan 8.290 nan 0.000 0.440 315 A N 3.150 126.019 122.820 0.082 0.000 2.401 315 A HA 0.987 5.307 4.320 0.000 0.000 0.310 315 A C -0.676 176.943 177.584 0.059 0.000 1.075 315 A CA -0.512 51.564 52.037 0.064 0.000 0.746 315 A CB 1.830 20.872 19.000 0.069 0.000 1.277 315 A HN 0.954 nan 8.150 nan 0.000 0.425 316 G N 0.781 109.607 108.800 0.044 0.000 2.612 316 G HA2 0.568 4.528 3.960 0.000 0.000 0.298 316 G HA3 0.568 4.528 3.960 0.000 0.000 0.298 316 G C -0.909 174.014 174.900 0.039 0.000 1.336 316 G CA -0.344 44.780 45.100 0.040 0.000 0.953 316 G HN 0.870 nan 8.290 nan 0.000 0.482 317 D N -0.378 120.045 120.400 0.038 0.000 2.414 317 D HA 0.219 4.859 4.640 0.000 0.000 0.259 317 D C 0.210 176.521 176.300 0.019 0.000 1.269 317 D CA -0.499 53.520 54.000 0.032 0.000 1.028 317 D CB 1.204 42.019 40.800 0.025 0.000 1.093 317 D HN 0.250 nan 8.370 nan 0.000 0.545 318 R N -0.853 119.652 120.500 0.008 0.000 2.535 318 R HA 0.175 4.515 4.340 0.000 0.000 0.323 318 R C 0.654 176.953 176.300 -0.002 0.000 0.979 318 R CA -0.441 55.660 56.100 0.002 0.000 1.120 318 R CB 0.034 30.328 30.300 -0.009 0.000 1.306 318 R HN 0.470 nan 8.270 nan 0.000 0.540 319 R N 1.622 122.120 120.500 -0.003 0.000 2.532 319 R HA 0.326 4.666 4.340 0.000 0.000 0.272 319 R C -0.571 175.732 176.300 0.004 0.000 1.032 319 R CA -0.002 56.095 56.100 -0.005 0.000 1.089 319 R CB 0.948 31.241 30.300 -0.013 0.000 1.098 319 R HN 0.075 nan 8.270 nan 0.000 0.526 320 S N 0.853 116.555 115.700 0.003 0.000 2.572 320 S HA 0.415 4.885 4.470 0.000 0.000 0.274 320 S C -0.871 173.731 174.600 0.003 0.000 1.150 320 S CA -0.744 57.460 58.200 0.007 0.000 0.944 320 S CB 1.787 64.995 63.200 0.013 0.000 1.071 320 S HN 0.729 nan 8.310 nan 0.000 0.479 321 T N -0.245 114.311 114.554 0.003 0.000 2.932 321 T HA 0.661 5.011 4.350 0.000 0.000 0.289 321 T C -0.736 173.966 174.700 0.003 0.000 1.039 321 T CA -0.705 61.396 62.100 0.001 0.000 1.024 321 T CB 1.836 70.704 68.868 -0.000 0.000 1.090 321 T HN 0.776 nan 8.240 nan 0.000 0.496 322 Q N 0.880 120.680 119.800 0.001 0.000 2.558 322 Q HA 0.489 4.829 4.340 0.000 0.000 0.252 322 Q C 0.700 176.700 176.000 0.001 0.000 1.015 322 Q CA 0.195 55.999 55.803 0.002 0.000 0.720 322 Q CB 0.003 28.742 28.738 0.002 0.000 1.215 322 Q HN 1.355 nan 8.270 nan 0.000 0.500 323 G N 3.330 112.132 108.800 0.002 0.000 2.543 323 G HA2 -0.368 3.592 3.960 0.000 0.000 0.286 323 G HA3 -0.368 3.592 3.960 0.000 0.000 0.286 323 G C 0.475 175.376 174.900 0.000 0.000 1.153 323 G CA 0.292 45.393 45.100 0.001 0.000 0.968 323 G HN 0.604 nan 8.290 nan 0.000 0.544 324 N N 0.854 119.553 118.700 -0.001 0.000 2.424 324 N HA 0.141 4.881 4.740 0.000 0.000 0.178 324 N C 1.206 176.712 175.510 -0.006 0.000 1.060 324 N CA 0.495 53.542 53.050 -0.004 0.000 0.901 324 N CB -0.069 38.415 38.487 -0.005 0.000 0.979 324 N HN 0.557 nan 8.380 nan 0.000 0.451 325 M N 1.069 120.666 119.600 -0.005 0.000 2.219 325 M HA 0.175 4.655 4.480 0.000 0.000 0.353 325 M C 0.089 176.385 176.300 -0.006 0.000 1.304 325 M CA 0.070 55.367 55.300 -0.006 0.000 1.115 325 M CB 1.058 33.655 32.600 -0.004 0.000 1.664 325 M HN -0.172 nan 8.290 nan 0.000 0.459 326 I N 2.680 123.245 120.570 -0.009 0.000 2.436 326 I HA -0.020 4.150 4.170 0.000 0.000 0.289 326 I C 1.080 177.193 176.117 -0.007 0.000 1.083 326 I CA 0.148 61.442 61.300 -0.010 0.000 1.372 326 I CB 0.784 38.774 38.000 -0.016 0.000 1.408 326 I HN 0.837 nan 8.210 nan 0.000 0.516 327 S N 3.407 119.105 115.700 -0.003 0.000 2.511 327 S HA 0.321 4.791 4.470 0.000 0.000 0.214 327 S C 0.645 175.246 174.600 0.001 0.000 0.997 327 S CA -0.084 58.116 58.200 -0.000 0.000 0.908 327 S CB 0.629 63.831 63.200 0.003 0.000 0.803 327 S HN 0.690 nan 8.310 nan 0.000 0.504 328 G N 0.357 109.157 108.800 -0.001 0.000 2.746 328 G HA2 0.591 4.551 3.960 0.000 0.000 0.297 328 G HA3 0.591 4.551 3.960 0.000 0.000 0.297 328 G C -0.325 174.572 174.900 -0.006 0.000 1.426 328 G CA -0.958 44.143 45.100 0.001 0.000 0.989 328 G HN 0.130 nan 8.290 nan 0.000 0.520 329 R N 0.354 120.848 120.500 -0.010 0.000 2.487 329 R HA 0.223 4.563 4.340 0.000 0.000 0.272 329 R C -0.197 176.091 176.300 -0.021 0.000 0.928 329 R CA -0.217 55.870 56.100 -0.023 0.000 1.077 329 R CB 1.290 31.570 30.300 -0.033 0.000 1.265 329 R HN 0.410 nan 8.270 nan 0.000 0.537 330 D N 0.958 121.355 120.400 -0.005 0.000 2.535 330 D HA 0.098 4.738 4.640 0.000 0.000 0.229 330 D C -0.317 175.993 176.300 0.018 0.000 1.238 330 D CA 0.133 54.135 54.000 0.003 0.000 0.824 330 D CB 1.308 42.113 40.800 0.008 0.000 1.045 330 D HN -0.135 nan 8.370 nan 0.000 0.500 331 V N 1.723 121.649 119.914 0.020 0.000 2.529 331 V HA 0.034 4.154 4.120 0.000 0.000 0.292 331 V C 0.838 176.950 176.094 0.029 0.000 1.028 331 V CA 0.076 62.399 62.300 0.037 0.000 1.074 331 V CB 0.811 32.657 31.823 0.038 0.000 0.958 331 V HN 0.009 nan 8.190 nan 0.000 0.481 332 R N 4.277 124.801 120.500 0.041 0.000 2.229 332 R HA 0.352 4.692 4.340 0.000 0.000 0.328 332 R C 0.560 176.860 176.300 -0.001 0.000 1.009 332 R CA -0.404 55.671 56.100 -0.042 0.000 0.864 332 R CB 0.610 30.852 30.300 -0.096 0.000 1.085 332 R HN 0.716 nan 8.270 nan 0.000 0.453 333 K N 2.354 122.726 120.400 -0.046 0.000 2.380 333 K HA 0.172 4.492 4.320 0.000 0.000 0.198 333 K C -0.434 176.187 176.600 0.035 0.000 1.070 333 K CA 0.024 56.344 56.287 0.055 0.000 1.040 333 K CB 1.354 33.885 32.500 0.051 0.000 0.903 333 K HN 0.250 nan 8.250 nan 0.000 0.549 334 V N 2.076 121.892 119.914 -0.164 0.000 2.384 334 V HA 0.337 4.457 4.120 0.000 0.000 0.287 334 V C -1.155 174.738 176.094 -0.335 0.000 1.020 334 V CA -0.758 61.480 62.300 -0.103 0.000 0.850 334 V CB 0.578 32.373 31.823 -0.045 0.000 0.987 334 V HN 0.053 nan 8.190 nan 0.000 0.436 335 Y N 3.508 123.871 120.300 0.105 0.000 2.462 335 Y HA 0.579 5.129 4.550 0.000 0.000 0.346 335 Y C 0.239 176.208 175.900 0.114 0.000 0.976 335 Y CA -0.874 57.287 58.100 0.101 0.000 1.044 335 Y CB 1.895 40.418 38.460 0.105 0.000 1.230 335 Y HN 0.453 nan 8.280 nan 0.000 0.455 336 I N 2.464 123.184 120.570 0.249 0.000 2.533 336 I HA 0.029 4.199 4.170 0.000 0.000 0.284 336 I C 0.891 177.121 176.117 0.188 0.000 1.109 336 I CA 0.408 61.814 61.300 0.177 0.000 1.412 336 I CB 1.051 39.116 38.000 0.108 0.000 1.396 336 I HN 0.868 nan 8.210 nan 0.000 0.543 337 T N 0.162 114.823 114.554 0.179 0.000 3.015 337 T HA 0.142 4.492 4.350 0.000 0.000 0.250 337 T C 0.116 174.831 174.700 0.025 0.000 1.057 337 T CA -0.068 62.109 62.100 0.128 0.000 1.066 337 T CB 0.078 69.091 68.868 0.241 0.000 0.959 337 T HN 0.734 nan 8.240 nan 0.000 0.488 338 D N -0.348 120.081 120.400 0.048 0.000 2.779 338 D HA 0.157 4.797 4.640 0.000 0.000 0.331 338 D C -0.536 175.765 176.300 0.002 0.000 1.331 338 D CA -0.550 53.461 54.000 0.019 0.000 0.866 338 D CB 0.210 41.017 40.800 0.011 0.000 1.409 338 D HN -0.227 nan 8.370 nan 0.000 0.486 339 D N -1.137 119.235 120.400 -0.046 0.000 2.311 339 D HA -0.091 4.549 4.640 0.000 0.000 0.212 339 D C 0.289 176.284 176.300 -0.509 0.000 0.972 339 D CA 1.372 55.208 54.000 -0.273 0.000 0.887 339 D CB 0.014 40.608 40.800 -0.343 0.000 0.915 339 D HN 0.382 nan 8.370 nan 0.000 0.497 340 Y N -0.933 119.428 120.300 0.103 0.000 2.717 340 Y HA 0.151 4.701 4.550 0.000 0.000 0.250 340 Y C 0.421 176.440 175.900 0.198 0.000 1.149 340 Y CA -0.396 57.790 58.100 0.143 0.000 1.211 340 Y CB 0.863 39.424 38.460 0.169 0.000 1.289 340 Y HN -0.194 nan 8.280 nan 0.000 0.552 341 T N -1.572 113.145 114.554 0.271 0.000 2.883 341 T HA 0.921 5.271 4.350 0.000 0.000 0.301 341 T C -0.768 174.084 174.700 0.253 0.000 1.158 341 T CA -0.854 61.433 62.100 0.312 0.000 1.007 341 T CB 2.305 71.400 68.868 0.379 0.000 1.186 341 T HN 0.074 nan 8.240 nan 0.000 0.499 342 A N 1.371 124.357 122.820 0.276 0.000 2.549 342 A HA 0.909 5.229 4.320 0.000 0.000 0.297 342 A C -0.087 177.662 177.584 0.275 0.000 1.061 342 A CA -0.753 51.435 52.037 0.252 0.000 0.690 342 A CB 1.562 20.674 19.000 0.188 0.000 1.287 342 A HN 1.523 nan 8.150 nan 0.000 0.402 343 T N -1.028 113.698 114.554 0.288 0.000 2.908 343 T HA 0.842 5.192 4.350 0.000 0.000 0.290 343 T C -0.022 174.812 174.700 0.224 0.000 1.034 343 T CA -0.219 62.038 62.100 0.261 0.000 1.010 343 T CB 1.915 70.970 68.868 0.312 0.000 1.068 343 T HN 1.827 nan 8.240 nan 0.000 0.481 344 G N 1.366 110.260 108.800 0.156 0.000 2.701 344 G HA2 0.657 4.617 3.960 0.000 0.000 0.300 344 G HA3 0.657 4.617 3.960 0.000 0.000 0.300 344 G C -1.284 173.646 174.900 0.051 0.000 1.410 344 G CA -0.895 44.274 45.100 0.116 0.000 1.014 344 G HN 0.890 nan 8.290 nan 0.000 0.509 345 I N 1.517 122.109 120.570 0.036 0.000 2.498 345 I HA 0.428 4.598 4.170 0.000 0.000 0.290 345 I C 0.408 176.524 176.117 -0.002 0.000 1.032 345 I CA -1.110 60.166 61.300 -0.039 0.000 1.073 345 I CB 2.418 40.354 38.000 -0.105 0.000 1.251 345 I HN 0.591 nan 8.210 nan 0.000 0.426 346 A N 5.245 128.058 122.820 -0.012 0.000 3.056 346 A HA 0.690 5.010 4.320 0.000 0.000 0.274 346 A C 0.431 178.013 177.584 -0.003 0.000 1.661 346 A CA -0.011 52.029 52.037 0.005 0.000 1.363 346 A CB -0.666 18.341 19.000 0.011 0.000 1.139 346 A HN 0.961 nan 8.150 nan 0.000 0.598 347 G N -0.343 108.459 108.800 0.003 0.000 2.911 347 G HA2 0.593 4.553 3.960 0.000 0.000 0.299 347 G HA3 0.593 4.553 3.960 0.000 0.000 0.299 347 G C 0.048 174.962 174.900 0.022 0.000 1.283 347 G CA 0.239 45.341 45.100 0.003 0.000 0.805 347 G HN 0.723 nan 8.290 nan 0.000 0.548 348 T N -1.730 112.838 114.554 0.023 0.000 2.802 348 T HA 0.453 4.803 4.350 0.000 0.000 0.305 348 T C 1.864 176.599 174.700 0.058 0.000 1.053 348 T CA 0.866 62.987 62.100 0.034 0.000 1.058 348 T CB 1.175 70.059 68.868 0.027 0.000 0.988 348 T HN 1.388 nan 8.240 nan 0.000 0.539 349 A N 1.392 124.251 122.820 0.065 0.000 1.917 349 A HA 0.067 4.387 4.320 0.000 0.000 0.219 349 A C 2.671 180.311 177.584 0.092 0.000 1.182 349 A CA 2.177 54.272 52.037 0.097 0.000 0.633 349 A CB -1.593 17.456 19.000 0.081 0.000 0.819 349 A HN 1.273 nan 8.150 nan 0.000 0.448 350 A N -0.885 121.969 122.820 0.057 0.000 1.898 350 A HA 0.067 4.387 4.320 0.000 0.000 0.216 350 A C 2.240 179.850 177.584 0.044 0.000 1.181 350 A CA 1.625 53.685 52.037 0.039 0.000 0.620 350 A CB -0.889 18.128 19.000 0.028 0.000 0.819 350 A HN 0.383 nan 8.150 nan 0.000 0.442 351 V N -0.057 119.886 119.914 0.049 0.000 2.343 351 V HA -0.250 3.870 4.120 0.000 0.000 0.247 351 V C 3.060 179.206 176.094 0.086 0.000 1.051 351 V CA 1.980 64.313 62.300 0.054 0.000 1.036 351 V CB -1.151 30.684 31.823 0.019 0.000 0.654 351 V HN 0.609 nan 8.190 nan 0.000 0.451 352 A N -0.793 122.086 122.820 0.098 0.000 1.902 352 A HA -0.167 4.153 4.320 0.000 0.000 0.217 352 A C 2.435 180.108 177.584 0.148 0.000 1.181 352 A CA 2.089 54.228 52.037 0.169 0.000 0.623 352 A CB -0.655 18.488 19.000 0.239 0.000 0.818 352 A HN 0.334 nan 8.150 nan 0.000 0.443 353 V N -0.281 119.640 119.914 0.012 0.000 2.488 353 V HA -0.107 4.013 4.120 0.000 0.000 0.246 353 V C 2.359 178.328 176.094 -0.209 0.000 1.046 353 V CA 2.133 64.219 62.300 -0.356 0.000 1.053 353 V CB -0.450 31.190 31.823 -0.304 0.000 0.679 353 V HN 0.522 nan 8.190 nan 0.000 0.458 354 E N -0.411 119.760 120.200 -0.049 0.000 2.106 354 E HA -0.199 4.151 4.350 0.000 0.000 0.192 354 E C 1.931 178.542 176.600 0.019 0.000 0.984 354 E CA 1.525 57.914 56.400 -0.019 0.000 0.806 354 E CB -0.393 29.316 29.700 0.014 0.000 0.750 354 E HN 0.701 nan 8.360 nan 0.000 0.458 355 F N 1.399 121.313 119.950 -0.060 0.000 2.113 355 F HA -0.151 4.376 4.527 0.000 0.000 0.297 355 F C 2.295 178.094 175.800 -0.002 0.000 1.103 355 F CA 1.495 59.471 58.000 -0.040 0.000 1.248 355 F CB -0.193 38.779 39.000 -0.048 0.000 0.999 355 F HN -0.004 nan 8.300 nan 0.000 0.475 356 A N 0.371 123.297 122.820 0.178 0.000 1.908 356 A HA -0.242 4.079 4.320 0.000 0.000 0.218 356 A C 2.297 179.882 177.584 0.000 0.000 1.181 356 A CA 1.888 54.003 52.037 0.131 0.000 0.627 356 A CB -0.882 18.167 19.000 0.082 0.000 0.818 356 A HN 0.477 nan 8.150 nan 0.000 0.445 357 R N -0.980 119.462 120.500 -0.096 0.000 2.073 357 R HA -0.110 4.230 4.340 0.000 0.000 0.234 357 R C 2.033 178.278 176.300 -0.091 0.000 1.134 357 R CA 1.664 57.704 56.100 -0.101 0.000 0.952 357 R CB -0.399 29.831 30.300 -0.117 0.000 0.850 357 R HN 0.414 nan 8.270 nan 0.000 0.433 358 L N 0.077 121.227 121.223 -0.123 0.000 2.093 358 L HA -0.155 4.185 4.340 0.000 0.000 0.208 358 L C 1.971 178.765 176.870 -0.126 0.000 1.085 358 L CA 1.673 56.425 54.840 -0.148 0.000 0.755 358 L CB -0.799 41.139 42.059 -0.201 0.000 0.904 358 L HN 0.237 nan 8.230 nan 0.000 0.435 359 Y N 0.139 120.252 120.300 -0.312 0.000 2.200 359 Y HA -0.115 4.435 4.550 0.000 0.000 0.290 359 Y C 2.387 178.216 175.900 -0.118 0.000 1.137 359 Y CA 1.334 59.281 58.100 -0.257 0.000 1.163 359 Y CB -0.692 37.599 38.460 -0.282 0.000 0.988 359 Y HN 0.231 nan 8.280 nan 0.000 0.518 360 A N -0.832 121.902 122.820 -0.144 0.000 1.933 360 A HA -0.119 4.201 4.320 0.000 0.000 0.218 360 A C 2.402 179.905 177.584 -0.136 0.000 1.175 360 A CA 1.839 53.776 52.037 -0.167 0.000 0.628 360 A CB -1.268 17.699 19.000 -0.055 0.000 0.814 360 A HN 0.303 nan 8.150 nan 0.000 0.444 361 V N -0.068 119.785 119.914 -0.102 0.000 2.261 361 V HA -0.293 3.827 4.120 0.000 0.000 0.246 361 V C 2.558 178.616 176.094 -0.060 0.000 1.047 361 V CA 2.492 64.749 62.300 -0.071 0.000 1.015 361 V CB -0.717 31.056 31.823 -0.083 0.000 0.642 361 V HN 0.798 nan 8.190 nan 0.000 0.446 362 E N 0.109 120.246 120.200 -0.105 0.000 2.058 362 E HA -0.229 4.121 4.350 0.000 0.000 0.194 362 E C 2.140 178.726 176.600 -0.025 0.000 0.997 362 E CA 1.651 58.012 56.400 -0.066 0.000 0.801 362 E CB -0.245 29.411 29.700 -0.074 0.000 0.746 362 E HN 0.568 nan 8.360 nan 0.000 0.450 363 L N 0.284 121.399 121.223 -0.180 0.000 2.046 363 L HA -0.161 4.179 4.340 0.000 0.000 0.208 363 L C 2.680 179.557 176.870 0.011 0.000 1.077 363 L CA 1.626 56.378 54.840 -0.147 0.000 0.747 363 L CB -0.438 41.435 42.059 -0.310 0.000 0.896 363 L HN 0.267 nan 8.230 nan 0.000 0.432 364 E N -0.794 119.410 120.200 0.007 0.000 2.285 364 E HA -0.239 4.111 4.350 0.000 0.000 0.194 364 E C 2.044 178.698 176.600 0.090 0.000 0.997 364 E CA 0.530 56.957 56.400 0.045 0.000 0.845 364 E CB 0.139 29.850 29.700 0.019 0.000 0.782 364 E HN 0.455 nan 8.360 nan 0.000 0.491 365 H N -1.035 118.040 119.070 0.008 0.000 2.389 365 H HA -0.159 4.397 4.556 0.000 0.000 0.299 365 H C 1.698 177.043 175.328 0.029 0.000 1.081 365 H CA 1.971 58.025 56.048 0.009 0.000 1.345 365 H CB -0.156 29.610 29.762 0.006 0.000 1.393 365 H HN 0.264 nan 8.280 nan 0.000 0.520 366 Y N 0.918 121.225 120.300 0.012 0.000 2.184 366 Y HA -0.099 4.452 4.550 0.000 0.000 0.290 366 Y C 2.625 178.488 175.900 -0.062 0.000 1.129 366 Y CA 1.839 59.912 58.100 -0.045 0.000 1.144 366 Y CB -0.124 38.332 38.460 -0.007 0.000 0.995 366 Y HN 0.337 nan 8.280 nan 0.000 0.513 367 E N 0.323 120.600 120.200 0.129 0.000 2.118 367 E HA -0.240 4.110 4.350 0.000 0.000 0.195 367 E C 1.911 178.472 176.600 -0.066 0.000 0.992 367 E CA 1.521 57.955 56.400 0.057 0.000 0.804 367 E CB -0.014 29.746 29.700 0.099 0.000 0.741 367 E HN 0.518 nan 8.360 nan 0.000 0.458 368 K N -0.010 120.337 120.400 -0.088 0.000 2.103 368 K HA -0.046 4.274 4.320 0.000 0.000 0.204 368 K C 2.286 178.779 176.600 -0.177 0.000 1.052 368 K CA 0.691 56.912 56.287 -0.109 0.000 0.945 368 K CB 0.024 32.472 32.500 -0.087 0.000 0.722 368 K HN 0.190 nan 8.250 nan 0.000 0.443 369 L N 0.957 122.012 121.223 -0.280 0.000 2.072 369 L HA -0.134 4.206 4.340 0.000 0.000 0.205 369 L C 1.837 178.522 176.870 -0.309 0.000 1.079 369 L CA 1.056 55.707 54.840 -0.315 0.000 0.752 369 L CB -0.043 41.767 42.059 -0.415 0.000 0.906 369 L HN 0.137 nan 8.230 nan 0.000 0.436 370 E N -0.805 119.143 120.200 -0.421 0.000 2.460 370 E HA 0.120 4.470 4.350 0.000 0.000 0.200 370 E C 1.545 178.019 176.600 -0.210 0.000 1.011 370 E CA 0.783 56.951 56.400 -0.387 0.000 0.912 370 E CB 0.768 30.042 29.700 -0.711 0.000 0.953 370 E HN 0.418 nan 8.360 nan 0.000 0.494 371 G N 0.924 109.632 108.800 -0.153 0.000 2.199 371 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 371 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 371 G C 0.224 175.118 174.900 -0.009 0.000 0.982 371 G CA 0.497 45.558 45.100 -0.066 0.000 0.632 371 G HN 0.280 nan 8.290 nan 0.000 0.529 372 V N 0.758 120.682 119.914 0.016 0.000 3.049 372 V HA 0.764 4.884 4.120 0.000 0.000 0.309 372 V C -2.382 173.841 176.094 0.215 0.000 1.148 372 V CA -1.773 60.589 62.300 0.103 0.000 0.990 372 V CB 2.472 34.351 31.823 0.094 0.000 1.039 372 V HN 0.036 nan 8.190 nan 0.000 0.430 373 P HA 0.352 nan 4.420 nan 0.000 0.274 373 P C -0.547 176.877 177.300 0.207 0.000 1.237 373 P CA -0.217 63.026 63.100 0.238 0.000 0.793 373 P CB 0.497 32.310 31.700 0.188 0.000 0.977 374 L N 0.535 121.752 121.223 -0.010 0.000 2.482 374 L HA 0.126 4.466 4.340 0.000 0.000 0.273 374 L C 1.386 178.222 176.870 -0.058 0.000 1.228 374 L CA 0.161 54.832 54.840 -0.283 0.000 0.827 374 L CB -0.098 41.662 42.059 -0.498 0.000 1.099 374 L HN 0.494 nan 8.230 nan 0.000 0.494 375 T N -1.801 112.716 114.554 -0.062 0.000 2.788 375 T HA 0.048 4.398 4.350 0.000 0.000 0.287 375 T C 0.877 175.594 174.700 0.028 0.000 1.007 375 T CA -0.309 61.818 62.100 0.045 0.000 1.005 375 T CB 0.460 69.337 68.868 0.015 0.000 1.012 375 T HN 0.424 nan 8.240 nan 0.000 0.530 376 F N 1.396 121.347 119.950 0.002 0.000 2.161 376 F HA 0.022 4.549 4.527 0.000 0.000 0.300 376 F C 2.606 178.370 175.800 -0.060 0.000 1.089 376 F CA 1.641 59.631 58.000 -0.016 0.000 1.282 376 F CB -1.034 37.954 39.000 -0.020 0.000 1.010 376 F HN 0.763 nan 8.300 nan 0.000 0.485 377 A N 0.154 122.895 122.820 -0.132 0.000 1.908 377 A HA -0.105 4.215 4.320 0.000 0.000 0.218 377 A C 2.533 179.931 177.584 -0.310 0.000 1.181 377 A CA 1.779 53.679 52.037 -0.227 0.000 0.627 377 A CB -1.800 17.141 19.000 -0.097 0.000 0.818 377 A HN 0.487 nan 8.150 nan 0.000 0.445 378 G N -0.465 108.189 108.800 -0.244 0.000 2.422 378 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 378 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 378 G C 1.676 176.405 174.900 -0.285 0.000 1.146 378 G CA 1.120 46.062 45.100 -0.263 0.000 0.769 378 G HN 0.591 nan 8.290 nan 0.000 0.547 379 K N -0.093 120.118 120.400 -0.316 0.000 2.026 379 K HA 0.047 4.367 4.320 0.000 0.000 0.208 379 K C 2.433 178.913 176.600 -0.201 0.000 1.048 379 K CA 0.982 57.132 56.287 -0.229 0.000 0.929 379 K CB -0.245 32.098 32.500 -0.261 0.000 0.713 379 K HN 0.326 nan 8.250 nan 0.000 0.439 380 I N 1.479 121.770 120.570 -0.466 0.000 2.286 380 I HA -0.285 3.885 4.170 0.000 0.000 0.248 380 I C 2.246 178.141 176.117 -0.371 0.000 1.115 380 I CA 0.953 61.990 61.300 -0.438 0.000 1.392 380 I CB -0.369 37.220 38.000 -0.686 0.000 1.065 380 I HN 0.208 nan 8.210 nan 0.000 0.418 381 N N 1.130 119.602 118.700 -0.379 0.000 2.084 381 N HA -0.162 4.578 4.740 0.000 0.000 0.190 381 N C 1.972 177.404 175.510 -0.130 0.000 1.030 381 N CA 1.394 54.276 53.050 -0.280 0.000 0.849 381 N CB -0.011 38.335 38.487 -0.234 0.000 1.012 381 N HN 0.081 nan 8.380 nan 0.000 0.423 382 R N 0.015 120.462 120.500 -0.089 0.000 2.096 382 R HA -0.092 4.248 4.340 0.000 0.000 0.235 382 R C 1.949 178.262 176.300 0.021 0.000 1.127 382 R CA 0.586 56.683 56.100 -0.005 0.000 0.968 382 R CB -1.014 29.304 30.300 0.030 0.000 0.861 382 R HN 0.312 nan 8.270 nan 0.000 0.440 383 L N 0.836 122.054 121.223 -0.009 0.000 2.056 383 L HA -0.045 4.295 4.340 0.000 0.000 0.207 383 L C 2.266 179.060 176.870 -0.127 0.000 1.078 383 L CA 1.914 56.624 54.840 -0.216 0.000 0.749 383 L CB -0.753 41.092 42.059 -0.357 0.000 0.901 383 L HN 0.122 nan 8.230 nan 0.000 0.433 384 A N -0.507 122.339 122.820 0.044 0.000 1.933 384 A HA -0.169 4.151 4.320 0.000 0.000 0.218 384 A C 2.277 179.920 177.584 0.098 0.000 1.175 384 A CA 1.973 54.140 52.037 0.216 0.000 0.628 384 A CB -0.823 18.338 19.000 0.268 0.000 0.814 384 A HN 0.494 nan 8.150 nan 0.000 0.444 385 I N -1.002 119.589 120.570 0.035 0.000 2.226 385 I HA -0.270 3.900 4.170 0.000 0.000 0.245 385 I C 2.702 178.820 176.117 0.003 0.000 1.100 385 I CA 1.751 63.066 61.300 0.025 0.000 1.374 385 I CB -0.194 37.810 38.000 0.008 0.000 1.057 385 I HN 0.478 nan 8.210 nan 0.000 0.413 386 M N 0.283 119.863 119.600 -0.034 0.000 2.132 386 M HA -0.165 4.315 4.480 0.000 0.000 0.263 386 M C 2.237 178.539 176.300 0.003 0.000 1.065 386 M CA 1.717 56.979 55.300 -0.063 0.000 1.122 386 M CB 0.080 32.571 32.600 -0.182 0.000 1.365 386 M HN 0.017 nan 8.290 nan 0.000 0.411 387 V N 0.629 120.537 119.914 -0.010 0.000 2.358 387 V HA -0.237 3.883 4.120 0.000 0.000 0.246 387 V C 2.308 178.413 176.094 0.017 0.000 1.047 387 V CA 1.850 64.135 62.300 -0.026 0.000 1.035 387 V CB -0.842 30.793 31.823 -0.314 0.000 0.658 387 V HN 0.493 nan 8.190 nan 0.000 0.452 388 R N 0.153 120.681 120.500 0.047 0.000 2.148 388 R HA -0.050 4.290 4.340 0.000 0.000 0.227 388 R C 2.356 178.681 176.300 0.041 0.000 1.103 388 R CA 1.189 57.326 56.100 0.062 0.000 0.983 388 R CB -0.581 29.772 30.300 0.087 0.000 0.874 388 R HN 0.587 nan 8.270 nan 0.000 0.451 389 G N 0.283 109.101 108.800 0.031 0.000 2.484 389 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 389 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 389 G C 1.036 175.950 174.900 0.023 0.000 1.130 389 G CA 0.300 45.413 45.100 0.021 0.000 0.784 389 G HN 0.245 nan 8.290 nan 0.000 0.543 390 N N -0.237 118.483 118.700 0.034 0.000 2.422 390 N HA 0.160 4.900 4.740 0.000 0.000 0.181 390 N C 1.470 176.995 175.510 0.026 0.000 1.080 390 N CA 0.132 53.205 53.050 0.038 0.000 0.893 390 N CB 0.155 38.688 38.487 0.076 0.000 0.973 390 N HN 0.214 nan 8.380 nan 0.000 0.456 391 L N -0.361 120.876 121.223 0.024 0.000 2.685 391 L HA 0.448 4.788 4.340 0.000 0.000 0.233 391 L C 0.373 177.254 176.870 0.019 0.000 1.173 391 L CA -0.391 54.461 54.840 0.020 0.000 0.961 391 L CB -0.064 42.010 42.059 0.024 0.000 1.217 391 L HN 0.044 nan 8.230 nan 0.000 0.478 400 A N 3.632 126.415 122.820 -0.062 0.000 2.303 400 A HA 0.884 5.204 4.320 0.000 0.000 0.317 400 A C -1.054 176.445 177.584 -0.142 0.000 1.149 400 A CA -0.449 51.542 52.037 -0.078 0.000 0.822 400 A CB 0.693 19.654 19.000 -0.066 0.000 1.131 400 A HN 0.612 nan 8.150 nan 0.000 0.493 401 L N 3.480 124.639 121.223 -0.107 0.000 2.289 401 L HA 0.421 4.761 4.340 0.000 0.000 0.285 401 L C -1.908 174.880 176.870 -0.138 0.000 1.049 401 L CA -1.775 52.995 54.840 -0.116 0.000 0.804 401 L CB 1.463 43.532 42.059 0.017 0.000 1.195 401 L HN 0.539 nan 8.230 nan 0.000 0.428 402 P HA 0.197 nan 4.420 nan 0.000 0.277 402 P C -1.180 176.181 177.300 0.103 0.000 1.240 402 P CA -0.533 62.442 63.100 -0.208 0.000 0.798 402 P CB 1.822 33.215 31.700 -0.511 0.000 0.979 403 L N 2.817 124.104 121.223 0.106 0.000 2.349 403 L HA 0.461 4.801 4.340 0.000 0.000 0.278 403 L C -0.920 176.064 176.870 0.189 0.000 0.996 403 L CA -0.884 54.058 54.840 0.170 0.000 0.825 403 L CB 1.155 43.287 42.059 0.121 0.000 1.243 403 L HN 0.220 nan 8.230 nan 0.000 0.412 404 L N 5.079 126.449 121.223 0.245 0.000 2.309 404 L HA 0.915 5.255 4.340 0.000 0.000 0.282 404 L C -0.548 176.479 176.870 0.262 0.000 1.036 404 L CA 0.023 55.020 54.840 0.262 0.000 0.806 404 L CB 1.542 43.778 42.059 0.295 0.000 1.220 404 L HN 0.755 nan 8.230 nan 0.000 0.429 405 A N 3.327 126.306 122.820 0.264 0.000 2.356 405 A HA 0.912 5.232 4.320 0.000 0.000 0.310 405 A C -0.356 177.395 177.584 0.278 0.000 1.075 405 A CA 0.144 52.319 52.037 0.230 0.000 0.746 405 A CB 1.221 20.333 19.000 0.187 0.000 1.221 405 A HN 0.981 nan 8.150 nan 0.000 0.443 406 G N -0.375 108.562 108.800 0.228 0.000 2.684 406 G HA2 0.556 4.516 3.960 0.000 0.000 0.290 406 G HA3 0.556 4.516 3.960 0.000 0.000 0.290 406 G C -2.101 172.808 174.900 0.015 0.000 1.425 406 G CA -0.454 44.786 45.100 0.233 0.000 0.822 406 G HN 1.010 nan 8.290 nan 0.000 0.482 407 Y N 0.912 121.159 120.300 -0.087 0.000 2.329 407 Y HA 0.481 5.031 4.550 0.000 0.000 0.328 407 Y C -1.049 174.681 175.900 -0.284 0.000 0.992 407 Y CA -0.991 57.008 58.100 -0.167 0.000 1.151 407 Y CB 2.135 40.615 38.460 0.034 0.000 1.150 407 Y HN 0.479 nan 8.280 nan 0.000 0.450 408 D N 5.743 125.692 120.400 -0.752 0.000 2.352 408 D HA 0.042 4.682 4.640 0.000 0.000 0.245 408 D C 0.653 176.598 176.300 -0.593 0.000 1.224 408 D CA 0.178 53.853 54.000 -0.543 0.000 0.879 408 D CB 0.933 41.452 40.800 -0.468 0.000 1.057 408 D HN 0.741 nan 8.370 nan 0.000 0.491 409 I N 3.755 124.006 120.570 -0.533 0.000 3.176 409 I HA -0.099 4.071 4.170 0.000 0.000 0.275 409 I C 0.885 176.665 176.117 -0.561 0.000 1.298 409 I CA 1.109 62.062 61.300 -0.579 0.000 1.445 409 I CB -0.270 37.209 38.000 -0.868 0.000 1.075 409 I HN 0.457 nan 8.210 nan 0.000 0.482 410 H N -0.521 118.456 119.070 -0.155 0.000 2.755 410 H HA 0.520 5.076 4.556 0.000 0.000 0.273 410 H C 1.091 176.358 175.328 -0.103 0.000 1.055 410 H CA 0.195 56.186 56.048 -0.095 0.000 1.191 410 H CB 0.099 29.828 29.762 -0.054 0.000 1.536 410 H HN 0.243 nan 8.280 nan 0.000 0.529 411 A N 0.996 123.759 122.820 -0.096 0.000 2.483 411 A HA 0.107 4.427 4.320 0.000 0.000 0.238 411 A C 1.570 179.103 177.584 -0.084 0.000 1.070 411 A CA 0.349 52.318 52.037 -0.113 0.000 0.770 411 A CB 0.251 19.113 19.000 -0.230 0.000 1.008 411 A HN 0.510 nan 8.150 nan 0.000 0.497 412 S N 0.664 116.331 115.700 -0.054 0.000 2.387 412 S HA -0.073 4.397 4.470 0.000 0.000 0.226 412 S C 0.558 175.134 174.600 -0.040 0.000 1.026 412 S CA 1.119 59.298 58.200 -0.033 0.000 0.972 412 S CB -0.235 62.954 63.200 -0.018 0.000 0.814 412 S HN 0.767 nan 8.310 nan 0.000 0.477 413 D N 2.908 123.273 120.400 -0.058 0.000 2.456 413 D HA 0.400 5.040 4.640 0.000 0.000 0.219 413 D C -2.047 174.207 176.300 -0.077 0.000 1.126 413 D CA -2.672 51.298 54.000 -0.050 0.000 0.890 413 D CB 1.370 42.144 40.800 -0.042 0.000 1.025 413 D HN 0.004 nan 8.370 nan 0.000 0.511 414 P HA -0.142 nan 4.420 nan 0.000 0.221 414 P C 1.202 178.527 177.300 0.040 0.000 1.145 414 P CA 0.795 63.897 63.100 0.003 0.000 0.795 414 P CB 0.352 32.107 31.700 0.093 0.000 0.775 415 Q N -0.614 119.195 119.800 0.014 0.000 2.172 415 Q HA -0.023 4.317 4.340 0.000 0.000 0.200 415 Q C 1.619 177.605 176.000 -0.024 0.000 0.964 415 Q CA 1.633 57.447 55.803 0.019 0.000 0.855 415 Q CB -0.522 28.228 28.738 0.021 0.000 0.918 415 Q HN 0.368 nan 8.270 nan 0.000 0.444 416 S N -1.595 114.066 115.700 -0.065 0.000 2.602 416 S HA 0.436 4.906 4.470 0.000 0.000 0.240 416 S C 1.327 175.815 174.600 -0.186 0.000 0.992 416 S CA 0.172 58.318 58.200 -0.090 0.000 0.971 416 S CB 0.673 63.838 63.200 -0.058 0.000 0.855 416 S HN 0.215 nan 8.310 nan 0.000 0.481 417 A N 1.330 123.968 122.820 -0.304 0.000 2.209 417 A HA 0.480 4.800 4.320 0.000 0.000 0.212 417 A C 1.353 178.554 177.584 -0.637 0.000 1.158 417 A CA 0.367 52.039 52.037 -0.609 0.000 0.742 417 A CB -0.956 17.388 19.000 -1.093 0.000 0.790 417 A HN 0.667 nan 8.150 nan 0.000 0.472 418 G N 0.037 108.646 108.800 -0.319 0.000 2.441 418 G HA2 0.452 4.412 3.960 0.000 0.000 0.243 418 G HA3 0.452 4.412 3.960 0.000 0.000 0.243 418 G C -0.115 174.652 174.900 -0.220 0.000 1.281 418 G CA -0.421 44.574 45.100 -0.175 0.000 0.854 418 G HN 0.276 nan 8.290 nan 0.000 0.560 419 R N 1.209 121.578 120.500 -0.217 0.000 2.628 419 R HA 0.443 4.783 4.340 0.000 0.000 0.288 419 R C -1.011 175.295 176.300 0.009 0.000 0.980 419 R CA -0.710 55.272 56.100 -0.196 0.000 0.891 419 R CB 2.252 32.193 30.300 -0.598 0.000 1.188 419 R HN 0.470 nan 8.270 nan 0.000 0.450 420 I N 2.195 122.805 120.570 0.066 0.000 2.466 420 I HA 0.414 4.584 4.170 0.000 0.000 0.289 420 I C -0.549 175.655 176.117 0.144 0.000 1.026 420 I CA -1.051 60.319 61.300 0.116 0.000 1.078 420 I CB 2.358 40.402 38.000 0.072 0.000 1.249 420 I HN 0.088 nan 8.210 nan 0.000 0.429 421 V N 4.811 124.836 119.914 0.185 0.000 2.531 421 V HA 0.479 4.599 4.120 0.000 0.000 0.301 421 V C -0.066 176.087 176.094 0.098 0.000 1.034 421 V CA -0.503 61.887 62.300 0.150 0.000 0.865 421 V CB 1.904 33.850 31.823 0.205 0.000 0.995 421 V HN 0.866 nan 8.190 nan 0.000 0.424 422 S N 3.751 119.435 115.700 -0.026 0.000 2.664 422 S HA 0.884 5.354 4.470 0.000 0.000 0.304 422 S C -1.086 173.327 174.600 -0.312 0.000 1.099 422 S CA -0.647 57.543 58.200 -0.017 0.000 1.003 422 S CB 1.869 65.068 63.200 -0.001 0.000 1.092 422 S HN 0.310 nan 8.310 nan 0.000 0.525 423 F N 1.101 121.076 119.950 0.042 0.000 2.529 423 F HA 0.414 4.941 4.527 0.000 0.000 0.320 423 F C 0.029 175.830 175.800 0.001 0.000 1.118 423 F CA -0.829 57.193 58.000 0.037 0.000 0.915 423 F CB 1.682 40.696 39.000 0.023 0.000 1.161 423 F HN 0.739 nan 8.300 nan 0.000 0.445 424 D N 1.301 121.751 120.400 0.084 0.000 2.423 424 D HA 0.455 5.095 4.640 0.000 0.000 0.255 424 D C 1.143 177.482 176.300 0.065 0.000 1.174 424 D CA -0.410 53.613 54.000 0.040 0.000 1.008 424 D CB 0.615 41.404 40.800 -0.019 0.000 1.101 424 D HN 0.522 nan 8.370 nan 0.000 0.516 425 A N 0.349 123.188 122.820 0.031 0.000 1.958 425 A HA -0.123 4.197 4.320 0.000 0.000 0.221 425 A C 2.092 179.696 177.584 0.034 0.000 1.178 425 A CA 2.482 54.535 52.037 0.026 0.000 0.642 425 A CB -1.445 17.559 19.000 0.008 0.000 0.816 425 A HN 0.750 nan 8.150 nan 0.000 0.453 426 A N -2.051 120.790 122.820 0.034 0.000 2.235 426 A HA 0.407 4.727 4.320 0.000 0.000 0.208 426 A C 1.770 179.399 177.584 0.076 0.000 1.172 426 A CA 1.187 53.247 52.037 0.039 0.000 0.786 426 A CB -1.031 17.981 19.000 0.020 0.000 0.804 426 A HN 2.036 nan 8.150 nan 0.000 0.479 427 G N -1.877 106.998 108.800 0.124 0.000 2.132 427 G HA2 -0.027 3.933 3.960 0.000 0.000 0.234 427 G HA3 -0.027 3.933 3.960 0.000 0.000 0.234 427 G C 0.546 175.636 174.900 0.318 0.000 0.989 427 G CA 0.131 45.364 45.100 0.221 0.000 0.676 427 G HN 1.398 nan 8.290 nan 0.000 0.522 428 G N 0.403 109.307 108.800 0.174 0.000 2.338 428 G HA2 0.535 4.495 3.960 0.000 0.000 0.298 428 G HA3 0.535 4.495 3.960 0.000 0.000 0.298 428 G C 0.739 175.569 174.900 -0.115 0.000 1.140 428 G CA -0.155 44.978 45.100 0.056 0.000 0.860 428 G HN 0.876 nan 8.290 nan 0.000 0.470 429 W N 2.131 123.230 121.300 -0.335 0.000 2.161 429 W HA 0.528 5.188 4.660 -0.000 0.000 0.344 429 W C -0.758 175.517 176.519 -0.406 0.000 1.262 429 W CA -1.009 55.885 57.345 -0.753 0.000 1.270 429 W CB 0.602 29.660 29.460 -0.669 0.000 1.126 429 W HN 0.319 nan 8.180 nan 0.000 0.598 430 N N 2.392 120.945 118.700 -0.246 0.000 2.599 430 N HA 0.248 4.988 4.740 0.000 0.000 0.283 430 N C -1.386 174.119 175.510 -0.008 0.000 1.160 430 N CA -0.500 52.420 53.050 -0.218 0.000 0.869 430 N CB 1.248 39.605 38.487 -0.217 0.000 1.448 430 N HN 0.423 nan 8.380 nan 0.000 0.535 431 I N 2.287 122.916 120.570 0.099 0.000 2.505 431 I HA 0.012 4.182 4.170 0.000 0.000 0.287 431 I C 0.779 176.907 176.117 0.019 0.000 1.104 431 I CA -0.014 61.369 61.300 0.138 0.000 1.387 431 I CB 0.478 38.606 38.000 0.214 0.000 1.404 431 I HN 0.151 nan 8.210 nan 0.000 0.528 432 E N 6.983 127.185 120.200 0.004 0.000 2.344 432 E HA 0.059 4.409 4.350 0.000 0.000 0.270 432 E C 0.356 176.918 176.600 -0.063 0.000 1.021 432 E CA 0.109 56.476 56.400 -0.056 0.000 0.887 432 E CB 1.131 30.789 29.700 -0.070 0.000 0.997 432 E HN 0.461 nan 8.360 nan 0.000 0.429 433 E N 1.752 121.895 120.200 -0.094 0.000 2.511 433 E HA 0.022 4.372 4.350 0.000 0.000 0.209 433 E C 0.378 176.907 176.600 -0.118 0.000 0.986 433 E CA 0.121 56.472 56.400 -0.082 0.000 0.974 433 E CB 0.516 30.180 29.700 -0.060 0.000 1.030 433 E HN 0.502 nan 8.360 nan 0.000 0.490 434 E N 0.199 120.271 120.200 -0.213 0.000 2.489 434 E HA 0.102 4.452 4.350 0.000 0.000 0.193 434 E C 0.991 177.334 176.600 -0.429 0.000 1.057 434 E CA 0.424 56.639 56.400 -0.310 0.000 0.866 434 E CB 0.487 29.943 29.700 -0.408 0.000 0.916 434 E HN 0.319 nan 8.360 nan 0.000 0.500 435 G N 0.987 109.598 108.800 -0.315 0.000 2.284 435 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 435 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 435 G C -0.054 174.688 174.900 -0.265 0.000 1.009 435 G CA 0.252 45.187 45.100 -0.275 0.000 0.625 435 G HN 0.329 nan 8.290 nan 0.000 0.501 436 Y N -1.371 118.726 120.300 -0.339 0.000 2.655 436 Y HA 0.889 5.439 4.550 0.000 0.000 0.336 436 Y C -0.617 175.217 175.900 -0.110 0.000 1.154 436 Y CA -1.077 56.901 58.100 -0.202 0.000 1.055 436 Y CB 1.145 39.448 38.460 -0.262 0.000 1.295 436 Y HN 0.491 nan 8.280 nan 0.000 0.465 437 Q N 1.222 121.121 119.800 0.164 0.000 2.578 437 Q HA 0.838 5.178 4.340 0.000 0.000 0.284 437 Q C -2.146 173.936 176.000 0.136 0.000 0.960 437 Q CA -0.215 55.648 55.803 0.099 0.000 0.809 437 Q CB 2.460 31.211 28.738 0.021 0.000 1.462 437 Q HN 1.347 nan 8.270 nan 0.000 0.392 438 A N 0.996 123.877 122.820 0.101 0.000 2.549 438 A HA 0.851 5.171 4.320 0.000 0.000 0.297 438 A C -1.272 176.346 177.584 0.057 0.000 1.061 438 A CA -0.025 52.063 52.037 0.085 0.000 0.690 438 A CB 1.343 20.395 19.000 0.087 0.000 1.287 438 A HN 1.256 nan 8.150 nan 0.000 0.402 439 V N -0.872 119.074 119.914 0.053 0.000 3.001 439 V HA 1.038 5.158 4.120 0.000 0.000 0.314 439 V C 0.335 176.449 176.094 0.033 0.000 1.099 439 V CA 0.055 62.378 62.300 0.037 0.000 0.989 439 V CB 0.926 32.772 31.823 0.038 0.000 1.040 439 V HN 2.898 nan 8.190 nan 0.000 0.434 440 G N 2.234 111.047 108.800 0.021 0.000 2.525 440 G HA2 0.060 4.020 3.960 0.000 0.000 0.685 440 G HA3 0.060 4.020 3.960 0.000 0.000 0.685 440 G C 0.522 175.436 174.900 0.024 0.000 1.290 440 G CA 0.338 45.451 45.100 0.022 0.000 0.915 440 G HN 2.290 nan 8.290 nan 0.000 0.548 441 S N -1.276 114.444 115.700 0.033 0.000 2.469 441 S HA 0.189 4.659 4.470 0.000 0.000 0.238 441 S C 1.932 176.587 174.600 0.091 0.000 0.998 441 S CA 1.873 60.102 58.200 0.047 0.000 0.957 441 S CB 0.077 63.308 63.200 0.052 0.000 0.764 441 S HN 2.186 nan 8.310 nan 0.000 0.514 442 G N 0.963 109.832 108.800 0.114 0.000 3.575 442 G HA2 0.304 4.264 3.960 0.000 0.000 0.273 442 G HA3 0.304 4.264 3.960 0.000 0.000 0.273 442 G C 1.119 176.107 174.900 0.147 0.000 1.053 442 G CA 0.283 45.522 45.100 0.232 0.000 0.803 442 G HN 0.586 nan 8.290 nan 0.000 0.528 443 S N 0.689 116.414 115.700 0.041 0.000 2.370 443 S HA -0.110 4.360 4.470 0.000 0.000 0.226 443 S C 2.164 176.746 174.600 -0.029 0.000 1.033 443 S CA 0.709 58.919 58.200 0.016 0.000 1.011 443 S CB -0.245 62.958 63.200 0.005 0.000 0.852 443 S HN 0.079 nan 8.310 nan 0.000 0.457 444 L N 0.389 121.510 121.223 -0.169 0.000 2.093 444 L HA 0.141 4.481 4.340 0.000 0.000 0.208 444 L C 2.418 179.168 176.870 -0.200 0.000 1.085 444 L CA 1.359 56.052 54.840 -0.245 0.000 0.755 444 L CB -1.978 39.838 42.059 -0.406 0.000 0.904 444 L HN 0.275 nan 8.230 nan 0.000 0.435 445 F N 0.261 120.220 119.950 0.014 0.000 2.146 445 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 445 F C 2.567 178.373 175.800 0.009 0.000 1.096 445 F CA 0.951 58.956 58.000 0.009 0.000 1.275 445 F CB -1.251 37.749 39.000 -0.000 0.000 1.008 445 F HN 0.042 nan 8.300 nan 0.000 0.480 446 A N 0.193 123.128 122.820 0.192 0.000 1.902 446 A HA -0.193 4.127 4.320 0.000 0.000 0.217 446 A C 2.258 179.868 177.584 0.044 0.000 1.181 446 A CA 1.653 53.754 52.037 0.106 0.000 0.623 446 A CB -0.629 18.428 19.000 0.094 0.000 0.818 446 A HN 0.325 nan 8.150 nan 0.000 0.443 447 K N -0.229 120.207 120.400 0.059 0.000 2.097 447 K HA -0.042 4.278 4.320 0.000 0.000 0.205 447 K C 2.248 178.874 176.600 0.044 0.000 1.050 447 K CA 1.407 57.748 56.287 0.088 0.000 0.938 447 K CB -0.149 32.453 32.500 0.170 0.000 0.718 447 K HN 0.414 nan 8.250 nan 0.000 0.442 448 S N 0.450 116.180 115.700 0.051 0.000 2.428 448 S HA -0.101 4.369 4.470 0.000 0.000 0.230 448 S C 1.972 176.591 174.600 0.032 0.000 1.014 448 S CA 1.125 59.357 58.200 0.054 0.000 0.957 448 S CB -0.025 63.216 63.200 0.067 0.000 0.784 448 S HN 0.309 nan 8.310 nan 0.000 0.499 449 S N 1.465 117.180 115.700 0.026 0.000 2.362 449 S HA 0.046 4.516 4.470 0.000 0.000 0.221 449 S C 1.918 176.475 174.600 -0.072 0.000 1.032 449 S CA 0.800 59.007 58.200 0.012 0.000 0.973 449 S CB -0.314 62.914 63.200 0.047 0.000 0.849 449 S HN 0.421 nan 8.310 nan 0.000 0.465 450 M N 1.131 120.610 119.600 -0.202 0.000 2.202 450 M HA -0.109 4.371 4.480 0.000 0.000 0.262 450 M C 2.339 178.354 176.300 -0.475 0.000 1.063 450 M CA 1.534 56.560 55.300 -0.457 0.000 1.097 450 M CB -0.377 31.666 32.600 -0.929 0.000 1.382 450 M HN 0.354 nan 8.290 nan 0.000 0.413 451 K N 0.654 120.870 120.400 -0.308 0.000 2.032 451 K HA -0.184 4.136 4.320 0.000 0.000 0.209 451 K C 1.798 178.431 176.600 0.054 0.000 1.048 451 K CA 1.311 57.601 56.287 0.005 0.000 0.927 451 K CB 0.109 32.679 32.500 0.117 0.000 0.712 451 K HN 0.116 nan 8.250 nan 0.000 0.441 452 K N 0.345 120.759 120.400 0.023 0.000 2.366 452 K HA -0.006 4.314 4.320 0.000 0.000 0.198 452 K C 1.759 178.381 176.600 0.038 0.000 1.044 452 K CA 0.692 57.002 56.287 0.040 0.000 0.973 452 K CB 0.264 32.784 32.500 0.033 0.000 0.767 452 K HN 0.293 nan 8.250 nan 0.000 0.475 453 L N -1.238 120.000 121.223 0.026 0.000 2.638 453 L HA 0.096 4.436 4.340 0.000 0.000 0.232 453 L C 1.829 178.742 176.870 0.071 0.000 1.099 453 L CA -0.097 54.761 54.840 0.031 0.000 0.883 453 L CB -0.158 41.907 42.059 0.010 0.000 1.136 453 L HN -0.054 nan 8.230 nan 0.000 0.492 454 Y N 1.817 122.086 120.300 -0.052 0.000 2.256 454 Y HA -0.297 4.253 4.550 0.000 0.000 0.288 454 Y C 2.826 178.752 175.900 0.044 0.000 1.155 454 Y CA 1.374 59.475 58.100 0.002 0.000 1.203 454 Y CB -0.195 38.308 38.460 0.071 0.000 0.980 454 Y HN 0.289 nan 8.280 nan 0.000 0.530 455 S N -0.827 114.870 115.700 -0.005 0.000 2.442 455 S HA -0.233 4.237 4.470 0.000 0.000 0.236 455 S C 1.563 176.101 174.600 -0.104 0.000 1.007 455 S CA 1.314 59.472 58.200 -0.070 0.000 0.965 455 S CB -0.514 62.689 63.200 0.004 0.000 0.773 455 S HN 0.659 nan 8.310 nan 0.000 0.504 456 Q N 0.658 120.409 119.800 -0.082 0.000 2.444 456 Q HA 0.225 4.565 4.340 0.000 0.000 0.206 456 Q C -0.414 175.526 176.000 -0.101 0.000 0.948 456 Q CA 0.070 55.831 55.803 -0.071 0.000 0.946 456 Q CB 0.168 28.882 28.738 -0.040 0.000 1.027 456 Q HN 0.399 nan 8.270 nan 0.000 0.513 457 V N 1.861 121.663 119.914 -0.187 0.000 2.389 457 V HA 0.038 4.158 4.120 0.000 0.000 0.264 457 V C 1.035 177.047 176.094 -0.137 0.000 1.049 457 V CA 0.657 62.853 62.300 -0.172 0.000 0.932 457 V CB 0.818 32.502 31.823 -0.232 0.000 1.011 457 V HN 0.358 nan 8.190 nan 0.000 0.475 458 T N -0.467 114.048 114.554 -0.064 0.000 2.975 458 T HA 0.287 4.637 4.350 0.000 0.000 0.261 458 T C 0.099 174.814 174.700 0.024 0.000 0.984 458 T CA 0.329 62.414 62.100 -0.026 0.000 0.911 458 T CB 0.336 69.184 68.868 -0.033 0.000 1.127 458 T HN 0.694 nan 8.240 nan 0.000 0.514 459 D N -0.975 119.420 120.400 -0.008 0.000 2.779 459 D HA 0.443 5.083 4.640 0.000 0.000 0.331 459 D C 1.311 177.327 176.300 -0.473 0.000 1.331 459 D CA -0.266 53.701 54.000 -0.055 0.000 0.866 459 D CB 0.218 40.974 40.800 -0.073 0.000 1.409 459 D HN -0.042 nan 8.370 nan 0.000 0.486 460 G N -0.674 107.574 108.800 -0.919 0.000 2.442 460 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 460 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 460 G C 0.731 175.290 174.900 -0.569 0.000 1.141 460 G CA 1.172 45.473 45.100 -1.332 0.000 0.763 460 G HN 0.546 nan 8.290 nan 0.000 0.554 461 D N 0.735 120.939 120.400 -0.328 0.000 2.103 461 D HA -0.095 4.545 4.640 0.000 0.000 0.199 461 D C 2.983 179.197 176.300 -0.143 0.000 0.978 461 D CA 1.557 55.444 54.000 -0.189 0.000 0.829 461 D CB -0.271 40.450 40.800 -0.132 0.000 0.981 461 D HN 0.483 nan 8.370 nan 0.000 0.464 462 S N 0.609 116.230 115.700 -0.132 0.000 2.402 462 S HA -0.049 4.421 4.470 0.000 0.000 0.229 462 S C 2.248 176.809 174.600 -0.064 0.000 1.021 462 S CA 1.115 59.264 58.200 -0.085 0.000 0.974 462 S CB -0.786 62.370 63.200 -0.074 0.000 0.800 462 S HN 0.248 nan 8.310 nan 0.000 0.484 463 G N 2.024 110.769 108.800 -0.092 0.000 2.421 463 G HA2 -0.078 3.882 3.960 0.000 0.000 0.216 463 G HA3 -0.078 3.882 3.960 0.000 0.000 0.216 463 G C 1.376 176.284 174.900 0.014 0.000 1.171 463 G CA 0.790 45.892 45.100 0.003 0.000 0.775 463 G HN 0.446 nan 8.290 nan 0.000 0.543 464 L N -0.067 121.123 121.223 -0.055 0.000 2.046 464 L HA -0.035 4.305 4.340 0.000 0.000 0.208 464 L C 3.015 179.878 176.870 -0.012 0.000 1.077 464 L CA 1.154 55.979 54.840 -0.026 0.000 0.747 464 L CB -0.261 41.760 42.059 -0.064 0.000 0.896 464 L HN 0.195 nan 8.230 nan 0.000 0.432 465 R N -0.357 120.124 120.500 -0.032 0.000 2.096 465 R HA -0.143 4.197 4.340 0.000 0.000 0.235 465 R C 1.998 178.297 176.300 -0.003 0.000 1.127 465 R CA 1.587 57.670 56.100 -0.027 0.000 0.968 465 R CB -0.376 29.898 30.300 -0.043 0.000 0.861 465 R HN 0.282 nan 8.270 nan 0.000 0.440 466 V N 0.997 120.919 119.914 0.013 0.000 2.427 466 V HA -0.168 3.952 4.120 0.000 0.000 0.248 466 V C 2.541 178.660 176.094 0.041 0.000 1.051 466 V CA 1.644 63.962 62.300 0.030 0.000 1.048 466 V CB -0.629 31.227 31.823 0.055 0.000 0.666 466 V HN 0.430 nan 8.190 nan 0.000 0.456 467 A N -0.260 122.594 122.820 0.057 0.000 1.933 467 A HA -0.141 4.179 4.320 0.000 0.000 0.218 467 A C 2.350 179.974 177.584 0.067 0.000 1.175 467 A CA 1.998 54.075 52.037 0.068 0.000 0.628 467 A CB -0.529 18.520 19.000 0.082 0.000 0.814 467 A HN 0.348 nan 8.150 nan 0.000 0.444 468 V N -0.285 119.664 119.914 0.057 0.000 2.453 468 V HA -0.200 3.920 4.120 0.000 0.000 0.247 468 V C 2.434 178.590 176.094 0.102 0.000 1.048 468 V CA 2.084 64.428 62.300 0.075 0.000 1.049 468 V CB -0.590 31.261 31.823 0.047 0.000 0.672 468 V HN 0.751 nan 8.190 nan 0.000 0.457 469 E N 0.243 120.484 120.200 0.067 0.000 2.150 469 E HA -0.172 4.178 4.350 0.000 0.000 0.193 469 E C 2.218 178.896 176.600 0.130 0.000 0.985 469 E CA 1.140 57.591 56.400 0.085 0.000 0.814 469 E CB -0.152 29.562 29.700 0.024 0.000 0.752 469 E HN 0.577 nan 8.360 nan 0.000 0.466 470 A N 0.852 123.725 122.820 0.087 0.000 1.898 470 A HA -0.125 4.196 4.320 0.000 0.000 0.216 470 A C 2.144 179.789 177.584 0.102 0.000 1.181 470 A CA 0.894 52.977 52.037 0.076 0.000 0.620 470 A CB -0.582 18.438 19.000 0.034 0.000 0.819 470 A HN 0.287 nan 8.150 nan 0.000 0.442 471 L N -2.122 119.166 121.223 0.108 0.000 2.083 471 L HA -0.198 4.142 4.340 0.000 0.000 0.209 471 L C 2.586 179.518 176.870 0.104 0.000 1.083 471 L CA 1.745 56.646 54.840 0.102 0.000 0.752 471 L CB -0.567 41.554 42.059 0.103 0.000 0.899 471 L HN 0.614 nan 8.230 nan 0.000 0.433 472 Y N 0.880 121.198 120.300 0.031 0.000 2.200 472 Y HA -0.265 4.285 4.550 0.000 0.000 0.290 472 Y C 2.380 178.280 175.900 0.001 0.000 1.137 472 Y CA 1.659 59.770 58.100 0.018 0.000 1.163 472 Y CB -0.081 38.392 38.460 0.022 0.000 0.988 472 Y HN 0.197 nan 8.280 nan 0.000 0.518 473 D N -0.062 120.409 120.400 0.118 0.000 2.144 473 D HA -0.149 4.491 4.640 0.000 0.000 0.200 473 D C 2.228 178.496 176.300 -0.054 0.000 0.978 473 D CA 1.241 55.258 54.000 0.028 0.000 0.833 473 D CB -0.305 40.555 40.800 0.101 0.000 0.961 473 D HN 0.492 nan 8.370 nan 0.000 0.470 474 A N 1.287 124.120 122.820 0.022 0.000 1.877 474 A HA -0.079 4.241 4.320 0.000 0.000 0.216 474 A C 2.338 179.874 177.584 -0.081 0.000 1.186 474 A CA 2.152 54.227 52.037 0.064 0.000 0.620 474 A CB -0.612 18.454 19.000 0.109 0.000 0.822 474 A HN 0.239 nan 8.150 nan 0.000 0.443 475 A N -0.537 122.200 122.820 -0.138 0.000 1.969 475 A HA -0.138 4.182 4.320 0.000 0.000 0.218 475 A C 1.816 179.229 177.584 -0.284 0.000 1.169 475 A CA 1.962 53.881 52.037 -0.197 0.000 0.635 475 A CB -0.569 18.301 19.000 -0.218 0.000 0.810 475 A HN 0.473 nan 8.150 nan 0.000 0.445 476 D N -0.375 119.801 120.400 -0.373 0.000 2.219 476 D HA -0.098 4.542 4.640 0.000 0.000 0.205 476 D C 0.878 176.969 176.300 -0.348 0.000 0.970 476 D CA 1.291 55.072 54.000 -0.365 0.000 0.851 476 D CB 0.010 40.604 40.800 -0.343 0.000 0.943 476 D HN 0.406 nan 8.370 nan 0.000 0.488 477 D N -1.026 119.079 120.400 -0.492 0.000 2.449 477 D HA 0.042 4.682 4.640 0.000 0.000 0.210 477 D C -0.397 175.529 176.300 -0.624 0.000 1.094 477 D CA 0.052 53.591 54.000 -0.767 0.000 0.846 477 D CB 0.605 40.464 40.800 -1.569 0.000 1.003 477 D HN 0.164 nan 8.370 nan 0.000 0.504 478 D N 0.095 120.296 120.400 -0.333 0.000 2.471 478 D HA 0.069 4.709 4.640 0.000 0.000 0.245 478 D C 1.178 177.440 176.300 -0.063 0.000 1.116 478 D CA -0.406 53.555 54.000 -0.065 0.000 0.853 478 D CB 1.403 42.285 40.800 0.137 0.000 1.123 478 D HN -0.193 nan 8.370 nan 0.000 0.540 479 S N 2.498 118.169 115.700 -0.049 0.000 2.500 479 S HA -0.120 4.350 4.470 0.000 0.000 0.239 479 S C 1.699 176.284 174.600 -0.025 0.000 0.989 479 S CA 0.708 58.881 58.200 -0.046 0.000 0.951 479 S CB -0.097 63.081 63.200 -0.036 0.000 0.759 479 S HN 0.440 nan 8.310 nan 0.000 0.523 480 A N 0.581 123.399 122.820 -0.003 0.000 2.218 480 A HA 0.336 4.656 4.320 0.000 0.000 0.209 480 A C 0.994 178.580 177.584 0.003 0.000 1.168 480 A CA 0.259 52.299 52.037 0.005 0.000 0.804 480 A CB -0.191 18.821 19.000 0.020 0.000 0.834 480 A HN 0.451 nan 8.150 nan 0.000 0.482 481 T N 0.609 115.161 114.554 -0.003 0.000 2.795 481 T HA 0.513 4.863 4.350 0.000 0.000 0.282 481 T C 0.335 175.015 174.700 -0.034 0.000 0.980 481 T CA 0.026 62.122 62.100 -0.005 0.000 1.012 481 T CB 1.506 70.381 68.868 0.012 0.000 0.936 481 T HN 0.311 nan 8.240 nan 0.000 0.457 482 G N 1.693 110.476 108.800 -0.028 0.000 2.339 482 G HA2 0.537 4.497 3.960 0.000 0.000 0.287 482 G HA3 0.537 4.497 3.960 0.000 0.000 0.287 482 G C 0.488 175.357 174.900 -0.052 0.000 1.163 482 G CA -0.610 44.463 45.100 -0.045 0.000 0.872 482 G HN 0.866 nan 8.290 nan 0.000 0.464 483 G N 1.810 110.560 108.800 -0.083 0.000 2.621 483 G HA2 0.520 4.480 3.960 0.000 0.000 0.271 483 G HA3 0.520 4.480 3.960 0.000 0.000 0.271 483 G C -2.415 172.468 174.900 -0.028 0.000 1.236 483 G CA -1.025 44.029 45.100 -0.076 0.000 0.958 483 G HN 0.506 nan 8.290 nan 0.000 0.512 484 P HA 0.123 nan 4.420 nan 0.000 0.267 484 P C -0.834 176.366 177.300 -0.166 0.000 1.205 484 P CA 0.120 63.207 63.100 -0.021 0.000 0.765 484 P CB 0.811 32.668 31.700 0.261 0.000 0.828 485 D N 3.490 123.647 120.400 -0.405 0.000 2.473 485 D HA 0.113 4.753 4.640 0.000 0.000 0.226 485 D C 1.001 177.086 176.300 -0.359 0.000 1.089 485 D CA -0.192 53.632 54.000 -0.293 0.000 0.883 485 D CB 0.420 41.075 40.800 -0.241 0.000 1.029 485 D HN 0.204 nan 8.370 nan 0.000 0.517 486 L N 2.551 123.675 121.223 -0.165 0.000 2.141 486 L HA -0.105 4.235 4.340 0.000 0.000 0.209 486 L C 2.235 179.088 176.870 -0.028 0.000 1.094 486 L CA 0.468 55.284 54.840 -0.041 0.000 0.763 486 L CB -0.109 41.983 42.059 0.054 0.000 0.908 486 L HN 0.297 nan 8.230 nan 0.000 0.437 487 V N -0.006 119.879 119.914 -0.048 0.000 2.307 487 V HA -0.217 3.903 4.120 0.000 0.000 0.245 487 V C 2.348 178.419 176.094 -0.039 0.000 1.045 487 V CA 1.733 64.014 62.300 -0.031 0.000 1.024 487 V CB -0.482 31.323 31.823 -0.030 0.000 0.651 487 V HN 0.429 nan 8.190 nan 0.000 0.449 488 R N -0.229 120.224 120.500 -0.078 0.000 2.300 488 R HA 0.266 4.606 4.340 0.000 0.000 0.199 488 R C 1.407 177.664 176.300 -0.072 0.000 0.920 488 R CA 0.625 56.684 56.100 -0.068 0.000 1.046 488 R CB 0.294 30.547 30.300 -0.077 0.000 0.984 488 R HN 0.568 nan 8.270 nan 0.000 0.493 489 G N 2.084 110.814 108.800 -0.118 0.000 2.256 489 G HA2 -0.256 3.704 3.960 0.000 0.000 0.272 489 G HA3 -0.256 3.704 3.960 0.000 0.000 0.272 489 G C -0.091 174.692 174.900 -0.194 0.000 1.076 489 G CA -0.073 45.001 45.100 -0.043 0.000 0.882 489 G HN 0.235 nan 8.290 nan 0.000 0.497 490 I N -0.462 119.790 120.570 -0.530 0.000 2.406 490 I HA 0.710 4.880 4.170 0.000 0.000 0.290 490 I C -0.051 175.644 176.117 -0.704 0.000 0.999 490 I CA -0.961 60.113 61.300 -0.377 0.000 1.124 490 I CB 1.226 39.109 38.000 -0.195 0.000 1.289 490 I HN 0.008 nan 8.210 nan 0.000 0.441 491 F N 5.287 125.244 119.950 0.012 0.000 2.620 491 F HA 0.562 5.089 4.527 0.000 0.000 0.320 491 F C -2.313 173.494 175.800 0.012 0.000 1.069 491 F CA -2.411 55.599 58.000 0.017 0.000 0.953 491 F CB 1.195 40.203 39.000 0.014 0.000 1.322 491 F HN 0.171 nan 8.300 nan 0.000 0.479 492 P HA 0.087 nan 4.420 nan 0.000 0.267 492 P C -0.505 176.855 177.300 0.100 0.000 1.200 492 P CA -0.016 63.158 63.100 0.123 0.000 0.772 492 P CB 0.432 32.206 31.700 0.124 0.000 0.855 493 T N -0.468 114.114 114.554 0.047 0.000 2.918 493 T HA 0.781 5.131 4.350 0.000 0.000 0.283 493 T C -0.453 174.255 174.700 0.014 0.000 1.001 493 T CA -0.739 61.370 62.100 0.015 0.000 1.041 493 T CB 1.303 70.147 68.868 -0.041 0.000 1.028 493 T HN 0.442 nan 8.240 nan 0.000 0.511 494 A N 1.039 123.863 122.820 0.007 0.000 2.589 494 A HA 0.677 4.997 4.320 0.000 0.000 0.296 494 A C -1.183 176.413 177.584 0.020 0.000 1.062 494 A CA -0.801 51.249 52.037 0.022 0.000 0.686 494 A CB 1.697 20.716 19.000 0.032 0.000 1.282 494 A HN 0.872 nan 8.150 nan 0.000 0.404 495 V N 2.341 122.281 119.914 0.043 0.000 2.604 495 V HA 0.624 4.744 4.120 0.000 0.000 0.305 495 V C -0.575 175.571 176.094 0.087 0.000 1.043 495 V CA -0.437 61.895 62.300 0.055 0.000 0.888 495 V CB 1.798 33.661 31.823 0.066 0.000 0.995 495 V HN 0.820 nan 8.190 nan 0.000 0.429 496 I N 5.486 126.107 120.570 0.085 0.000 2.466 496 I HA 0.616 4.786 4.170 0.000 0.000 0.289 496 I C -1.214 174.974 176.117 0.119 0.000 1.026 496 I CA -0.532 60.849 61.300 0.136 0.000 1.078 496 I CB 1.299 39.363 38.000 0.107 0.000 1.249 496 I HN 0.555 nan 8.210 nan 0.000 0.429 497 I N 7.021 127.684 120.570 0.154 0.000 2.465 497 I HA 0.497 4.667 4.170 0.000 0.000 0.291 497 I C -1.147 174.966 176.117 -0.006 0.000 1.014 497 I CA -0.477 60.871 61.300 0.081 0.000 1.093 497 I CB 1.760 39.844 38.000 0.140 0.000 1.267 497 I HN 0.557 nan 8.210 nan 0.000 0.431 498 D N 4.387 124.673 120.400 -0.191 0.000 2.867 498 D HA 0.437 5.077 4.640 0.000 0.000 0.308 498 D C 0.765 176.522 176.300 -0.904 0.000 1.202 498 D CA -0.492 53.168 54.000 -0.566 0.000 1.035 498 D CB 0.730 41.430 40.800 -0.168 0.000 1.427 498 D HN 0.368 nan 8.370 nan 0.000 0.570 499 A N -0.614 121.676 122.820 -0.883 0.000 2.076 499 A HA -0.143 4.178 4.320 0.000 0.000 0.220 499 A C 1.184 178.768 177.584 0.001 0.000 1.160 499 A CA 1.740 53.541 52.037 -0.394 0.000 0.653 499 A CB -0.757 18.174 19.000 -0.115 0.000 0.801 499 A HN 0.511 nan 8.150 nan 0.000 0.455 500 D N -1.055 119.309 120.400 -0.061 0.000 2.340 500 D HA 0.360 5.000 4.640 0.000 0.000 0.220 500 D C 1.102 177.333 176.300 -0.115 0.000 1.039 500 D CA 1.252 55.236 54.000 -0.027 0.000 0.866 500 D CB 0.295 41.074 40.800 -0.036 0.000 0.913 500 D HN 0.614 nan 8.370 nan 0.000 0.523 501 G N 0.408 109.092 108.800 -0.193 0.000 2.434 501 G HA2 0.150 4.110 3.960 0.000 0.000 0.671 501 G HA3 0.150 4.110 3.960 0.000 0.000 0.671 501 G C -0.893 173.863 174.900 -0.240 0.000 1.280 501 G CA -0.475 44.331 45.100 -0.489 0.000 0.975 501 G HN 0.328 nan 8.290 nan 0.000 0.510 502 A N -0.705 121.979 122.820 -0.227 0.000 2.301 502 A HA 0.894 5.214 4.320 0.000 0.000 0.298 502 A C 0.509 178.063 177.584 -0.051 0.000 1.185 502 A CA 0.334 52.327 52.037 -0.073 0.000 0.830 502 A CB 0.785 19.773 19.000 -0.021 0.000 1.112 502 A HN 2.385 nan 8.150 nan 0.000 0.508 503 V N 0.297 120.203 119.914 -0.015 0.000 2.841 503 V HA 0.509 4.629 4.120 0.000 0.000 0.310 503 V C -0.891 175.207 176.094 0.006 0.000 1.090 503 V CA -1.120 61.174 62.300 -0.010 0.000 0.930 503 V CB 1.960 33.772 31.823 -0.018 0.000 1.014 503 V HN 0.741 nan 8.190 nan 0.000 0.425 504 D N 2.988 123.391 120.400 0.004 0.000 2.417 504 D HA 0.271 4.911 4.640 0.000 0.000 0.250 504 D C 0.106 176.404 176.300 -0.003 0.000 1.166 504 D CA 0.279 54.280 54.000 0.002 0.000 0.881 504 D CB 1.991 42.791 40.800 0.000 0.000 1.164 504 D HN 0.536 nan 8.370 nan 0.000 0.467 505 V N 5.121 125.034 119.914 -0.003 0.000 2.555 505 V HA 0.108 4.228 4.120 0.000 0.000 0.286 505 V C -1.810 174.275 176.094 -0.015 0.000 1.044 505 V CA -1.274 61.019 62.300 -0.011 0.000 1.026 505 V CB 0.769 32.586 31.823 -0.010 0.000 0.981 505 V HN 0.403 nan 8.190 nan 0.000 0.480 506 P HA 0.054 nan 4.420 nan 0.000 0.268 506 P C 0.920 178.200 177.300 -0.034 0.000 1.204 506 P CA -0.017 63.069 63.100 -0.024 0.000 0.768 506 P CB 0.600 32.281 31.700 -0.031 0.000 0.842 507 E N 2.308 122.497 120.200 -0.018 0.000 2.097 507 E HA -0.262 4.088 4.350 0.000 0.000 0.196 507 E C 1.603 178.141 176.600 -0.103 0.000 1.000 507 E CA 1.966 58.357 56.400 -0.016 0.000 0.804 507 E CB -0.116 29.611 29.700 0.044 0.000 0.740 507 E HN 0.530 nan 8.360 nan 0.000 0.454 508 S N 0.238 115.884 115.700 -0.089 0.000 2.400 508 S HA -0.212 4.258 4.470 0.000 0.000 0.232 508 S C 1.998 176.502 174.600 -0.159 0.000 1.025 508 S CA 1.291 59.414 58.200 -0.127 0.000 0.993 508 S CB -0.273 62.881 63.200 -0.076 0.000 0.808 508 S HN 0.168 nan 8.310 nan 0.000 0.478 509 R N 1.187 121.612 120.500 -0.125 0.000 2.093 509 R HA 0.288 4.628 4.340 0.000 0.000 0.224 509 R C 2.007 178.211 176.300 -0.160 0.000 1.101 509 R CA 1.384 57.412 56.100 -0.121 0.000 0.979 509 R CB -0.861 29.389 30.300 -0.084 0.000 0.877 509 R HN 0.563 nan 8.270 nan 0.000 0.441 510 I N 0.490 120.956 120.570 -0.173 0.000 2.252 510 I HA -0.166 4.004 4.170 0.000 0.000 0.245 510 I C 2.317 178.170 176.117 -0.441 0.000 1.102 510 I CA 1.313 62.498 61.300 -0.192 0.000 1.385 510 I CB -0.393 37.563 38.000 -0.073 0.000 1.064 510 I HN 0.263 nan 8.210 nan 0.000 0.414 511 A N 0.402 122.748 122.820 -0.790 0.000 1.883 511 A HA -0.304 4.016 4.320 0.000 0.000 0.217 511 A C 2.343 179.555 177.584 -0.620 0.000 1.186 511 A CA 2.199 53.392 52.037 -1.407 0.000 0.624 511 A CB -0.767 17.583 19.000 -1.084 0.000 0.822 511 A HN 0.538 nan 8.150 nan 0.000 0.444 512 E N -0.122 119.861 120.200 -0.362 0.000 2.077 512 E HA -0.178 4.172 4.350 0.000 0.000 0.193 512 E C 1.928 178.429 176.600 -0.165 0.000 0.989 512 E CA 1.275 57.552 56.400 -0.205 0.000 0.800 512 E CB -0.250 29.360 29.700 -0.150 0.000 0.746 512 E HN 0.633 nan 8.360 nan 0.000 0.452 513 L N 0.407 121.531 121.223 -0.165 0.000 2.027 513 L HA -0.108 4.232 4.340 0.000 0.000 0.206 513 L C 2.762 179.572 176.870 -0.101 0.000 1.074 513 L CA 1.040 55.811 54.840 -0.115 0.000 0.745 513 L CB -0.543 41.463 42.059 -0.089 0.000 0.898 513 L HN 0.223 nan 8.230 nan 0.000 0.433 514 A N 0.028 122.795 122.820 -0.088 0.000 1.877 514 A HA -0.236 4.084 4.320 0.000 0.000 0.216 514 A C 2.431 180.016 177.584 0.001 0.000 1.186 514 A CA 1.681 53.731 52.037 0.021 0.000 0.620 514 A CB -0.575 18.576 19.000 0.251 0.000 0.822 514 A HN 0.281 nan 8.150 nan 0.000 0.443 515 R N -0.755 119.739 120.500 -0.009 0.000 2.120 515 R HA -0.097 4.243 4.340 0.000 0.000 0.234 515 R C 2.281 178.551 176.300 -0.050 0.000 1.123 515 R CA 1.210 57.312 56.100 0.004 0.000 0.975 515 R CB -0.291 30.003 30.300 -0.010 0.000 0.866 515 R HN 0.517 nan 8.270 nan 0.000 0.446 516 A N 0.345 123.117 122.820 -0.081 0.000 1.930 516 A HA -0.065 4.255 4.320 0.000 0.000 0.215 516 A C 2.006 179.517 177.584 -0.121 0.000 1.176 516 A CA 0.839 52.824 52.037 -0.087 0.000 0.632 516 A CB -0.241 18.709 19.000 -0.084 0.000 0.819 516 A HN 0.240 nan 8.150 nan 0.000 0.445 517 I N -0.184 120.280 120.570 -0.177 0.000 2.226 517 I HA -0.255 3.915 4.170 0.000 0.000 0.245 517 I C 2.247 178.163 176.117 -0.335 0.000 1.100 517 I CA 1.180 62.308 61.300 -0.288 0.000 1.374 517 I CB -0.216 37.523 38.000 -0.435 0.000 1.057 517 I HN 0.311 nan 8.210 nan 0.000 0.413 518 I N 0.444 120.845 120.570 -0.282 0.000 2.179 518 I HA -0.282 3.888 4.170 0.000 0.000 0.242 518 I C 2.396 178.465 176.117 -0.079 0.000 1.088 518 I CA 1.590 62.791 61.300 -0.165 0.000 1.357 518 I CB -0.362 37.618 38.000 -0.034 0.000 1.051 518 I HN 0.222 nan 8.210 nan 0.000 0.409 519 E N 0.480 120.642 120.200 -0.063 0.000 2.077 519 E HA -0.214 4.136 4.350 0.000 0.000 0.193 519 E C 2.253 178.827 176.600 -0.045 0.000 0.989 519 E CA 1.680 58.056 56.400 -0.039 0.000 0.800 519 E CB -0.175 29.505 29.700 -0.033 0.000 0.746 519 E HN 0.492 nan 8.360 nan 0.000 0.452 520 S N 1.102 116.762 115.700 -0.067 0.000 2.382 520 S HA -0.154 4.316 4.470 0.000 0.000 0.228 520 S C 1.880 176.453 174.600 -0.046 0.000 1.027 520 S CA 0.784 58.950 58.200 -0.057 0.000 0.991 520 S CB -0.170 62.989 63.200 -0.068 0.000 0.823 520 S HN 0.153 nan 8.310 nan 0.000 0.469 521 R N 1.171 121.637 120.500 -0.056 0.000 2.276 521 R HA 0.251 4.591 4.340 0.000 0.000 0.203 521 R C 0.896 177.197 176.300 0.001 0.000 1.017 521 R CA 0.340 56.428 56.100 -0.020 0.000 1.010 521 R CB -0.288 30.011 30.300 -0.001 0.000 0.900 521 R HN 0.344 nan 8.270 nan 0.000 0.469 522 S N 0.000 115.697 115.700 -0.005 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.203 58.200 0.004 0.000 1.107 522 S CB 0.000 63.202 63.200 0.003 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517