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 3h6f_1_T 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 0.051 0.000 1.109 302 T CA 0.000 62.131 62.100 0.051 0.000 1.349 302 T CB 0.000 68.909 68.868 0.068 0.000 0.612 303 I N 3.010 123.614 120.570 0.055 0.000 2.509 303 I HA 0.725 5.724 4.170 1.382 0.000 0.293 303 I C 0.176 176.338 176.117 0.075 0.000 1.020 303 I CA -1.082 60.255 61.300 0.062 0.000 1.088 303 I CB 1.602 39.638 38.000 0.059 0.000 1.267 303 I HN 0.630 nan 8.210 nan 0.000 0.430 304 V N 1.954 121.919 119.914 0.085 0.000 2.960 304 V HA 1.064 6.013 4.120 1.382 0.000 0.315 304 V C -0.423 175.739 176.094 0.113 0.000 1.087 304 V CA -0.721 61.639 62.300 0.100 0.000 0.982 304 V CB 1.886 33.767 31.823 0.097 0.000 1.039 304 V HN 0.970 nan 8.190 nan 0.000 0.437 305 A N 3.671 126.571 122.820 0.133 0.000 2.547 305 A HA 0.948 6.097 4.320 1.382 0.000 0.297 305 A C -1.195 176.494 177.584 0.174 0.000 1.056 305 A CA -0.509 51.616 52.037 0.147 0.000 0.688 305 A CB 1.690 20.771 19.000 0.136 0.000 1.282 305 A HN 2.263 nan 8.150 nan 0.000 0.400 306 L N -1.253 120.093 121.223 0.204 0.000 2.466 306 L HA 0.774 5.944 4.340 1.382 0.000 0.258 306 L C -0.776 176.265 176.870 0.285 0.000 0.973 306 L CA -0.768 54.227 54.840 0.258 0.000 0.826 306 L CB 1.632 43.891 42.059 0.332 0.000 1.372 306 L HN 0.495 nan 8.230 nan 0.000 0.409 307 K N 1.618 122.191 120.400 0.288 0.000 2.172 307 K HA 0.611 5.761 4.320 1.382 0.000 0.276 307 K C -1.407 175.395 176.600 0.336 0.000 1.013 307 K CA -0.504 55.913 56.287 0.215 0.000 0.913 307 K CB 1.264 33.846 32.500 0.137 0.000 1.055 307 K HN 0.727 nan 8.250 nan 0.000 0.461 308 Y N -0.230 120.172 120.300 0.170 0.000 2.634 308 Y HA 0.539 5.898 4.550 1.347 0.000 0.340 308 Y C -2.897 173.054 175.900 0.086 0.000 1.058 308 Y CA -3.728 54.435 58.100 0.105 0.000 1.081 308 Y CB 0.424 38.931 38.460 0.077 0.000 1.295 308 Y HN 0.383 nan 8.280 nan 0.000 0.487 309 P HA 0.248 nan 4.420 nan 0.000 0.263 309 P C 0.553 177.928 177.300 0.125 0.000 1.247 309 P CA 1.844 65.018 63.100 0.123 0.000 0.876 309 P CB 0.409 32.183 31.700 0.124 0.000 0.928 310 G N 2.165 110.948 108.800 -0.028 0.000 2.211 310 G HA2 0.070 4.859 3.960 1.382 0.000 0.201 310 G HA3 0.070 4.859 3.960 1.382 0.000 0.201 310 G C 0.301 175.117 174.900 -0.139 0.000 0.997 310 G CA -0.274 44.837 45.100 0.019 0.000 0.652 310 G HN 0.895 nan 8.290 nan 0.000 0.500 311 G N -1.987 106.406 108.800 -0.679 0.000 2.364 311 G HA2 0.640 5.429 3.960 1.382 0.000 0.286 311 G HA3 0.640 5.429 3.960 1.382 0.000 0.286 311 G C -1.605 172.867 174.900 -0.714 0.000 1.241 311 G CA 0.487 45.219 45.100 -0.614 0.000 0.887 311 G HN 1.544 nan 8.290 nan 0.000 0.484 312 V N -1.007 118.751 119.914 -0.260 0.000 3.049 312 V HA 0.821 5.770 4.120 1.382 0.000 0.309 312 V C -1.257 175.009 176.094 0.286 0.000 1.148 312 V CA -0.539 61.798 62.300 0.061 0.000 0.990 312 V CB 1.901 33.776 31.823 0.087 0.000 1.039 312 V HN 1.540 nan 8.190 nan 0.000 0.430 313 V N 7.119 127.217 119.914 0.306 0.000 2.789 313 V HA 0.756 5.705 4.120 1.382 0.000 0.311 313 V C -0.814 175.389 176.094 0.182 0.000 1.073 313 V CA -0.512 61.937 62.300 0.248 0.000 0.921 313 V CB 1.886 33.849 31.823 0.234 0.000 1.009 313 V HN 1.013 nan 8.190 nan 0.000 0.426 314 M N 6.183 125.868 119.600 0.142 0.000 2.327 314 M HA 0.878 6.187 4.480 1.382 0.000 0.298 314 M C -1.045 175.310 176.300 0.091 0.000 1.065 314 M CA -0.414 54.959 55.300 0.121 0.000 0.916 314 M CB 1.838 34.512 32.600 0.124 0.000 1.630 314 M HN 0.923 nan 8.290 nan 0.000 0.442 315 A N 3.057 125.928 122.820 0.084 0.000 2.449 315 A HA 0.935 6.085 4.320 1.382 0.000 0.302 315 A C -0.816 176.805 177.584 0.061 0.000 1.048 315 A CA -0.501 51.576 52.037 0.066 0.000 0.708 315 A CB 1.789 20.832 19.000 0.071 0.000 1.274 315 A HN 0.940 nan 8.150 nan 0.000 0.410 316 G N 1.091 109.917 108.800 0.044 0.000 2.563 316 G HA2 0.580 5.370 3.960 1.382 0.000 0.302 316 G HA3 0.580 5.370 3.960 1.382 0.000 0.302 316 G C -0.866 174.056 174.900 0.036 0.000 1.301 316 G CA -0.379 44.745 45.100 0.040 0.000 0.965 316 G HN 0.875 nan 8.290 nan 0.000 0.480 317 D N -0.137 120.284 120.400 0.035 0.000 2.384 317 D HA 0.156 5.625 4.640 1.382 0.000 0.244 317 D C 0.200 176.509 176.300 0.015 0.000 1.251 317 D CA -0.478 53.538 54.000 0.027 0.000 0.961 317 D CB 1.266 42.078 40.800 0.020 0.000 1.116 317 D HN 0.239 nan 8.370 nan 0.000 0.484 318 R N -0.270 120.232 120.500 0.003 0.000 2.472 318 R HA 0.159 5.328 4.340 1.382 0.000 0.279 318 R C 0.711 177.006 176.300 -0.007 0.000 0.953 318 R CA -0.404 55.694 56.100 -0.004 0.000 1.088 318 R CB -0.083 30.206 30.300 -0.017 0.000 1.197 318 R HN 0.481 nan 8.270 nan 0.000 0.536 319 R N 1.459 121.955 120.500 -0.007 0.000 2.532 319 R HA 0.318 5.487 4.340 1.382 0.000 0.272 319 R C -0.594 175.707 176.300 0.001 0.000 1.032 319 R CA -0.048 56.047 56.100 -0.009 0.000 1.089 319 R CB 0.994 31.283 30.300 -0.017 0.000 1.098 319 R HN 0.084 nan 8.270 nan 0.000 0.526 320 S N 0.639 116.340 115.700 0.001 0.000 2.546 320 S HA 0.460 5.759 4.470 1.382 0.000 0.272 320 S C -1.090 173.511 174.600 0.001 0.000 1.140 320 S CA -0.742 57.461 58.200 0.006 0.000 0.920 320 S CB 1.884 65.091 63.200 0.012 0.000 1.083 320 S HN 0.717 nan 8.310 nan 0.000 0.476 321 T N 0.501 115.056 114.554 0.002 0.000 2.900 321 T HA 0.613 5.792 4.350 1.382 0.000 0.295 321 T C -1.209 173.492 174.700 0.002 0.000 1.044 321 T CA -0.816 61.284 62.100 0.000 0.000 0.995 321 T CB 1.806 70.673 68.868 -0.001 0.000 1.072 321 T HN 0.585 nan 8.240 nan 0.000 0.473 322 Q N 1.854 121.654 119.800 0.001 0.000 2.560 322 Q HA 0.468 5.637 4.340 1.382 0.000 0.238 322 Q C 1.050 177.050 176.000 0.000 0.000 1.079 322 Q CA 0.140 55.944 55.803 0.001 0.000 0.866 322 Q CB 0.858 29.597 28.738 0.001 0.000 1.153 322 Q HN 1.285 nan 8.270 nan 0.000 0.530 323 G N 3.742 112.543 108.800 0.001 0.000 2.609 323 G HA2 -0.377 4.412 3.960 1.382 0.000 0.288 323 G HA3 -0.377 4.412 3.960 1.382 0.000 0.288 323 G C 0.766 175.665 174.900 -0.000 0.000 1.211 323 G CA 0.402 45.503 45.100 0.001 0.000 0.963 323 G HN 0.509 nan 8.290 nan 0.000 0.541 324 N N 0.617 119.315 118.700 -0.002 0.000 2.356 324 N HA 0.274 5.843 4.740 1.382 0.000 0.178 324 N C 0.946 176.452 175.510 -0.007 0.000 1.075 324 N CA 0.315 53.362 53.050 -0.005 0.000 0.889 324 N CB 0.066 38.550 38.487 -0.005 0.000 0.999 324 N HN 0.517 nan 8.380 nan 0.000 0.464 325 M N 0.823 120.420 119.600 -0.005 0.000 2.185 325 M HA 0.264 5.573 4.480 1.382 0.000 0.357 325 M C -0.163 176.133 176.300 -0.007 0.000 1.260 325 M CA -0.176 55.120 55.300 -0.007 0.000 1.124 325 M CB 1.472 34.069 32.600 -0.005 0.000 1.600 325 M HN -0.130 nan 8.290 nan 0.000 0.467 326 I N 2.770 123.334 120.570 -0.010 0.000 2.494 326 I HA -0.026 4.974 4.170 1.382 0.000 0.289 326 I C 0.990 177.102 176.117 -0.008 0.000 1.106 326 I CA 0.219 61.512 61.300 -0.011 0.000 1.369 326 I CB 0.578 38.568 38.000 -0.017 0.000 1.410 326 I HN 0.836 nan 8.210 nan 0.000 0.523 327 S N 3.487 119.184 115.700 -0.005 0.000 2.511 327 S HA 0.331 5.630 4.470 1.382 0.000 0.214 327 S C 0.646 175.246 174.600 -0.000 0.000 0.997 327 S CA -0.015 58.184 58.200 -0.001 0.000 0.908 327 S CB 0.559 63.760 63.200 0.002 0.000 0.803 327 S HN 0.680 nan 8.310 nan 0.000 0.504 328 G N 0.131 108.929 108.800 -0.002 0.000 2.718 328 G HA2 0.622 5.411 3.960 1.382 0.000 0.295 328 G HA3 0.622 5.411 3.960 1.382 0.000 0.295 328 G C -0.372 174.523 174.900 -0.009 0.000 1.421 328 G CA -0.975 44.125 45.100 -0.001 0.000 0.902 328 G HN 0.126 nan 8.290 nan 0.000 0.501 329 R N -0.169 120.324 120.500 -0.012 0.000 2.556 329 R HA 0.202 5.372 4.340 1.382 0.000 0.276 329 R C -0.220 176.065 176.300 -0.024 0.000 0.931 329 R CA -0.265 55.819 56.100 -0.025 0.000 1.061 329 R CB 1.359 31.637 30.300 -0.037 0.000 1.432 329 R HN 0.400 nan 8.270 nan 0.000 0.547 330 D N 1.246 121.641 120.400 -0.009 0.000 2.462 330 D HA 0.097 5.566 4.640 1.382 0.000 0.221 330 D C -0.282 176.026 176.300 0.014 0.000 1.173 330 D CA 0.168 54.167 54.000 -0.001 0.000 0.831 330 D CB 1.166 41.970 40.800 0.006 0.000 1.001 330 D HN -0.122 nan 8.370 nan 0.000 0.499 331 V N 1.750 121.674 119.914 0.016 0.000 2.458 331 V HA -0.005 4.944 4.120 1.382 0.000 0.287 331 V C 0.907 177.016 176.094 0.026 0.000 1.009 331 V CA 0.126 62.446 62.300 0.033 0.000 1.091 331 V CB 0.353 32.195 31.823 0.033 0.000 0.960 331 V HN -0.018 nan 8.190 nan 0.000 0.476 332 R N 4.603 125.127 120.500 0.039 0.000 2.221 332 R HA 0.317 5.486 4.340 1.382 0.000 0.327 332 R C 0.695 176.999 176.300 0.007 0.000 1.033 332 R CA -0.329 55.743 56.100 -0.046 0.000 0.887 332 R CB 0.547 30.778 30.300 -0.115 0.000 1.057 332 R HN 0.680 nan 8.270 nan 0.000 0.455 333 K N 2.250 122.627 120.400 -0.038 0.000 2.380 333 K HA 0.162 5.312 4.320 1.382 0.000 0.198 333 K C -0.362 176.271 176.600 0.056 0.000 1.070 333 K CA 0.086 56.412 56.287 0.064 0.000 1.040 333 K CB 1.285 33.816 32.500 0.053 0.000 0.903 333 K HN 0.255 nan 8.250 nan 0.000 0.549 334 V N 2.011 121.848 119.914 -0.129 0.000 2.417 334 V HA 0.338 5.287 4.120 1.382 0.000 0.291 334 V C -1.158 174.760 176.094 -0.294 0.000 1.024 334 V CA -0.730 61.524 62.300 -0.077 0.000 0.861 334 V CB 0.621 32.421 31.823 -0.038 0.000 0.985 334 V HN 0.055 nan 8.190 nan 0.000 0.436 335 Y N 3.452 123.811 120.300 0.097 0.000 2.477 335 Y HA 0.568 5.949 4.550 1.384 0.000 0.347 335 Y C 0.191 176.155 175.900 0.107 0.000 0.981 335 Y CA -0.836 57.320 58.100 0.094 0.000 1.033 335 Y CB 1.888 40.406 38.460 0.097 0.000 1.245 335 Y HN 0.461 nan 8.280 nan 0.000 0.455 336 I N 2.525 123.235 120.570 0.235 0.000 2.533 336 I HA 0.020 5.019 4.170 1.382 0.000 0.284 336 I C 0.956 177.180 176.117 0.178 0.000 1.109 336 I CA 0.491 61.892 61.300 0.168 0.000 1.412 336 I CB 1.039 39.100 38.000 0.101 0.000 1.396 336 I HN 0.872 nan 8.210 nan 0.000 0.543 337 T N 0.109 114.764 114.554 0.169 0.000 3.015 337 T HA 0.137 5.317 4.350 1.382 0.000 0.250 337 T C 0.124 174.840 174.700 0.027 0.000 1.057 337 T CA -0.062 62.112 62.100 0.125 0.000 1.066 337 T CB 0.097 69.103 68.868 0.230 0.000 0.959 337 T HN 0.742 nan 8.240 nan 0.000 0.488 338 D N -0.378 120.049 120.400 0.046 0.000 2.779 338 D HA 0.136 5.605 4.640 1.382 0.000 0.331 338 D C -0.453 175.851 176.300 0.007 0.000 1.331 338 D CA -0.545 53.467 54.000 0.019 0.000 0.866 338 D CB 0.273 41.078 40.800 0.008 0.000 1.409 338 D HN -0.202 nan 8.370 nan 0.000 0.486 339 D N -1.022 119.357 120.400 -0.035 0.000 2.221 339 D HA -0.135 5.334 4.640 1.382 0.000 0.204 339 D C 0.390 176.393 176.300 -0.494 0.000 0.982 339 D CA 1.496 55.350 54.000 -0.244 0.000 0.857 339 D CB 0.142 40.780 40.800 -0.271 0.000 0.934 339 D HN 0.361 nan 8.370 nan 0.000 0.475 340 Y N -0.625 119.732 120.300 0.095 0.000 2.641 340 Y HA 0.144 5.521 4.550 1.379 0.000 0.248 340 Y C 0.555 176.576 175.900 0.202 0.000 1.170 340 Y CA -0.321 57.863 58.100 0.139 0.000 1.201 340 Y CB 0.785 39.345 38.460 0.167 0.000 1.232 340 Y HN -0.188 nan 8.280 nan 0.000 0.537 341 T N -1.675 113.043 114.554 0.273 0.000 2.896 341 T HA 0.922 6.101 4.350 1.382 0.000 0.297 341 T C -0.763 174.084 174.700 0.245 0.000 1.108 341 T CA -0.887 61.397 62.100 0.307 0.000 1.004 341 T CB 2.328 71.414 68.868 0.363 0.000 1.159 341 T HN 0.060 nan 8.240 nan 0.000 0.499 342 A N 1.455 124.434 122.820 0.266 0.000 2.520 342 A HA 0.861 6.011 4.320 1.382 0.000 0.298 342 A C -0.097 177.639 177.584 0.254 0.000 1.051 342 A CA -0.792 51.388 52.037 0.237 0.000 0.690 342 A CB 1.491 20.599 19.000 0.180 0.000 1.281 342 A HN 1.463 nan 8.150 nan 0.000 0.402 343 T N -0.748 113.966 114.554 0.266 0.000 2.885 343 T HA 0.824 6.003 4.350 1.382 0.000 0.285 343 T C 0.020 174.844 174.700 0.207 0.000 1.019 343 T CA -0.214 62.028 62.100 0.236 0.000 1.010 343 T CB 1.902 70.934 68.868 0.274 0.000 1.022 343 T HN 1.737 nan 8.240 nan 0.000 0.466 344 G N 1.839 110.723 108.800 0.141 0.000 2.707 344 G HA2 0.646 5.435 3.960 1.382 0.000 0.299 344 G HA3 0.646 5.435 3.960 1.382 0.000 0.299 344 G C -1.146 173.779 174.900 0.042 0.000 1.442 344 G CA -0.827 44.336 45.100 0.106 0.000 1.009 344 G HN 0.853 nan 8.290 nan 0.000 0.515 345 I N 1.794 122.382 120.570 0.031 0.000 2.465 345 I HA 0.402 5.402 4.170 1.382 0.000 0.291 345 I C 0.415 176.527 176.117 -0.008 0.000 1.014 345 I CA -1.028 60.244 61.300 -0.047 0.000 1.093 345 I CB 2.334 40.265 38.000 -0.114 0.000 1.267 345 I HN 0.585 nan 8.210 nan 0.000 0.431 346 A N 5.338 128.146 122.820 -0.019 0.000 3.056 346 A HA 0.673 5.822 4.320 1.382 0.000 0.274 346 A C 0.463 178.042 177.584 -0.008 0.000 1.661 346 A CA 0.012 52.049 52.037 0.000 0.000 1.363 346 A CB -0.606 18.398 19.000 0.007 0.000 1.139 346 A HN 0.975 nan 8.150 nan 0.000 0.598 347 G N -0.299 108.501 108.800 -0.000 0.000 2.871 347 G HA2 0.579 5.368 3.960 1.382 0.000 0.282 347 G HA3 0.579 5.368 3.960 1.382 0.000 0.282 347 G C 0.063 174.974 174.900 0.019 0.000 1.212 347 G CA 0.288 45.388 45.100 -0.000 0.000 0.812 347 G HN 0.752 nan 8.290 nan 0.000 0.547 348 T N -1.551 113.015 114.554 0.020 0.000 2.813 348 T HA 0.478 5.658 4.350 1.382 0.000 0.297 348 T C 1.799 176.531 174.700 0.053 0.000 1.036 348 T CA 0.866 62.984 62.100 0.031 0.000 1.044 348 T CB 1.296 70.178 68.868 0.024 0.000 0.993 348 T HN 1.360 nan 8.240 nan 0.000 0.535 349 A N 1.313 124.170 122.820 0.062 0.000 1.940 349 A HA 0.125 5.274 4.320 1.382 0.000 0.219 349 A C 2.639 180.275 177.584 0.086 0.000 1.176 349 A CA 1.954 54.048 52.037 0.094 0.000 0.631 349 A CB -1.541 17.508 19.000 0.082 0.000 0.814 349 A HN 1.236 nan 8.150 nan 0.000 0.446 350 A N -0.678 122.173 122.820 0.053 0.000 1.873 350 A HA 0.038 5.187 4.320 1.382 0.000 0.215 350 A C 2.225 179.832 177.584 0.039 0.000 1.186 350 A CA 1.674 53.732 52.037 0.035 0.000 0.616 350 A CB -0.966 18.049 19.000 0.025 0.000 0.823 350 A HN 0.392 nan 8.150 nan 0.000 0.442 351 V N 0.042 119.982 119.914 0.044 0.000 2.343 351 V HA -0.266 4.683 4.120 1.382 0.000 0.247 351 V C 3.056 179.199 176.094 0.082 0.000 1.051 351 V CA 1.995 64.326 62.300 0.052 0.000 1.036 351 V CB -1.263 30.570 31.823 0.018 0.000 0.654 351 V HN 0.618 nan 8.190 nan 0.000 0.451 352 A N -0.666 122.207 122.820 0.088 0.000 1.877 352 A HA -0.179 4.970 4.320 1.382 0.000 0.216 352 A C 2.451 180.098 177.584 0.105 0.000 1.186 352 A CA 2.182 54.309 52.037 0.150 0.000 0.620 352 A CB -0.719 18.417 19.000 0.226 0.000 0.822 352 A HN 0.345 nan 8.150 nan 0.000 0.443 353 V N -0.263 119.627 119.914 -0.040 0.000 2.488 353 V HA -0.094 4.855 4.120 1.382 0.000 0.246 353 V C 2.302 178.279 176.094 -0.196 0.000 1.046 353 V CA 2.134 64.204 62.300 -0.384 0.000 1.053 353 V CB -0.500 31.090 31.823 -0.388 0.000 0.679 353 V HN 0.519 nan 8.190 nan 0.000 0.458 354 E N -0.296 119.872 120.200 -0.052 0.000 2.106 354 E HA -0.185 4.994 4.350 1.382 0.000 0.192 354 E C 1.878 178.486 176.600 0.013 0.000 0.984 354 E CA 1.443 57.831 56.400 -0.020 0.000 0.806 354 E CB -0.464 29.242 29.700 0.010 0.000 0.750 354 E HN 0.692 nan 8.360 nan 0.000 0.458 355 F N 1.379 121.293 119.950 -0.061 0.000 2.084 355 F HA -0.115 5.242 4.527 1.382 0.000 0.296 355 F C 2.282 178.079 175.800 -0.005 0.000 1.111 355 F CA 1.485 59.460 58.000 -0.042 0.000 1.224 355 F CB -0.337 38.633 39.000 -0.051 0.000 0.991 355 F HN 0.007 nan 8.300 nan 0.000 0.471 356 A N 0.276 123.196 122.820 0.167 0.000 1.940 356 A HA -0.238 4.911 4.320 1.382 0.000 0.219 356 A C 2.333 179.925 177.584 0.013 0.000 1.176 356 A CA 1.886 54.002 52.037 0.131 0.000 0.631 356 A CB -0.868 18.186 19.000 0.091 0.000 0.814 356 A HN 0.470 nan 8.150 nan 0.000 0.446 357 R N -0.993 119.458 120.500 -0.082 0.000 2.066 357 R HA -0.094 5.075 4.340 1.382 0.000 0.232 357 R C 2.048 178.295 176.300 -0.088 0.000 1.131 357 R CA 1.598 57.643 56.100 -0.092 0.000 0.955 357 R CB -0.389 29.843 30.300 -0.114 0.000 0.851 357 R HN 0.420 nan 8.270 nan 0.000 0.432 358 L N 0.157 121.309 121.223 -0.119 0.000 2.083 358 L HA -0.167 5.002 4.340 1.382 0.000 0.209 358 L C 1.980 178.775 176.870 -0.123 0.000 1.083 358 L CA 1.685 56.438 54.840 -0.145 0.000 0.752 358 L CB -0.765 41.173 42.059 -0.203 0.000 0.899 358 L HN 0.234 nan 8.230 nan 0.000 0.433 359 Y N 0.025 120.150 120.300 -0.292 0.000 2.263 359 Y HA -0.070 5.309 4.550 1.381 0.000 0.292 359 Y C 2.359 178.191 175.900 -0.113 0.000 1.130 359 Y CA 1.197 59.154 58.100 -0.239 0.000 1.179 359 Y CB -0.614 37.692 38.460 -0.258 0.000 0.998 359 Y HN 0.228 nan 8.280 nan 0.000 0.532 360 A N -0.894 121.841 122.820 -0.141 0.000 1.930 360 A HA -0.103 5.046 4.320 1.382 0.000 0.217 360 A C 2.369 179.872 177.584 -0.135 0.000 1.175 360 A CA 1.773 53.712 52.037 -0.163 0.000 0.627 360 A CB -1.214 17.752 19.000 -0.057 0.000 0.815 360 A HN 0.292 nan 8.150 nan 0.000 0.443 361 V N -0.121 119.731 119.914 -0.104 0.000 2.358 361 V HA -0.260 4.690 4.120 1.382 0.000 0.246 361 V C 2.523 178.579 176.094 -0.064 0.000 1.047 361 V CA 2.385 64.641 62.300 -0.074 0.000 1.035 361 V CB -0.628 31.144 31.823 -0.084 0.000 0.658 361 V HN 0.784 nan 8.190 nan 0.000 0.452 362 E N 0.085 120.219 120.200 -0.110 0.000 2.077 362 E HA -0.199 4.981 4.350 1.382 0.000 0.193 362 E C 2.162 178.739 176.600 -0.038 0.000 0.989 362 E CA 1.382 57.739 56.400 -0.072 0.000 0.800 362 E CB -0.165 29.485 29.700 -0.083 0.000 0.746 362 E HN 0.557 nan 8.360 nan 0.000 0.452 363 L N 0.282 121.393 121.223 -0.187 0.000 2.056 363 L HA -0.129 5.040 4.340 1.382 0.000 0.207 363 L C 2.649 179.523 176.870 0.005 0.000 1.078 363 L CA 1.480 56.227 54.840 -0.155 0.000 0.749 363 L CB -0.402 41.468 42.059 -0.314 0.000 0.901 363 L HN 0.255 nan 8.230 nan 0.000 0.433 364 E N -0.880 119.321 120.200 0.001 0.000 2.208 364 E HA -0.233 4.946 4.350 1.382 0.000 0.193 364 E C 2.178 178.832 176.600 0.090 0.000 0.988 364 E CA 0.453 56.878 56.400 0.041 0.000 0.828 364 E CB 0.067 29.776 29.700 0.017 0.000 0.763 364 E HN 0.457 nan 8.360 nan 0.000 0.478 365 H N -0.766 118.306 119.070 0.003 0.000 2.353 365 H HA -0.189 5.196 4.556 1.382 0.000 0.300 365 H C 1.877 177.221 175.328 0.026 0.000 1.090 365 H CA 1.761 57.813 56.048 0.006 0.000 1.327 365 H CB -0.063 29.700 29.762 0.002 0.000 1.383 365 H HN 0.302 nan 8.280 nan 0.000 0.508 366 Y N 1.551 121.854 120.300 0.004 0.000 2.163 366 Y HA -0.173 5.207 4.550 1.383 0.000 0.288 366 Y C 2.780 178.641 175.900 -0.066 0.000 1.136 366 Y CA 1.960 60.029 58.100 -0.052 0.000 1.147 366 Y CB -0.225 38.226 38.460 -0.014 0.000 0.987 366 Y HN 0.262 nan 8.280 nan 0.000 0.509 367 E N 0.183 120.457 120.200 0.123 0.000 2.118 367 E HA -0.241 4.938 4.350 1.382 0.000 0.195 367 E C 1.995 178.555 176.600 -0.066 0.000 0.992 367 E CA 1.502 57.934 56.400 0.053 0.000 0.804 367 E CB -0.025 29.730 29.700 0.092 0.000 0.741 367 E HN 0.499 nan 8.360 nan 0.000 0.458 368 K N -0.026 120.322 120.400 -0.086 0.000 2.103 368 K HA -0.054 5.095 4.320 1.382 0.000 0.204 368 K C 2.261 178.757 176.600 -0.173 0.000 1.052 368 K CA 0.704 56.927 56.287 -0.106 0.000 0.945 368 K CB 0.033 32.484 32.500 -0.082 0.000 0.722 368 K HN 0.193 nan 8.250 nan 0.000 0.443 369 L N 0.921 121.978 121.223 -0.276 0.000 2.044 369 L HA -0.138 5.032 4.340 1.382 0.000 0.205 369 L C 1.827 178.516 176.870 -0.303 0.000 1.075 369 L CA 1.091 55.743 54.840 -0.312 0.000 0.747 369 L CB -0.073 41.738 42.059 -0.413 0.000 0.903 369 L HN 0.143 nan 8.230 nan 0.000 0.435 370 E N -0.754 119.196 120.200 -0.418 0.000 2.476 370 E HA 0.110 5.290 4.350 1.382 0.000 0.199 370 E C 1.559 178.039 176.600 -0.200 0.000 1.021 370 E CA 0.786 56.962 56.400 -0.374 0.000 0.907 370 E CB 0.776 30.076 29.700 -0.668 0.000 0.974 370 E HN 0.459 nan 8.360 nan 0.000 0.489 371 G N 1.174 109.886 108.800 -0.147 0.000 2.253 371 G HA2 -0.311 4.479 3.960 1.382 0.000 0.251 371 G HA3 -0.311 4.479 3.960 1.382 0.000 0.251 371 G C 0.536 175.432 174.900 -0.008 0.000 0.998 371 G CA 0.589 45.651 45.100 -0.063 0.000 0.621 371 G HN 0.332 nan 8.290 nan 0.000 0.524 372 V N -2.434 117.491 119.914 0.017 0.000 3.040 372 V HA 0.929 5.878 4.120 1.382 0.000 0.312 372 V C -2.397 173.821 176.094 0.207 0.000 1.115 372 V CA -2.143 60.219 62.300 0.104 0.000 0.998 372 V CB 2.283 34.173 31.823 0.112 0.000 1.042 372 V HN 0.168 nan 8.190 nan 0.000 0.433 373 P HA 0.400 nan 4.420 nan 0.000 0.276 373 P C -0.356 177.066 177.300 0.204 0.000 1.252 373 P CA -0.525 62.713 63.100 0.231 0.000 0.802 373 P CB 1.112 32.913 31.700 0.169 0.000 1.035 374 L N 0.648 121.871 121.223 -0.001 0.000 2.467 374 L HA 0.123 5.292 4.340 1.382 0.000 0.270 374 L C 1.616 178.460 176.870 -0.043 0.000 1.205 374 L CA 0.059 54.754 54.840 -0.240 0.000 0.828 374 L CB -0.026 41.750 42.059 -0.472 0.000 1.101 374 L HN 0.512 nan 8.230 nan 0.000 0.479 375 T N -1.666 112.863 114.554 -0.040 0.000 2.766 375 T HA 0.019 5.199 4.350 1.382 0.000 0.295 375 T C 0.932 175.649 174.700 0.028 0.000 1.024 375 T CA -0.273 61.866 62.100 0.065 0.000 1.018 375 T CB 0.415 69.305 68.868 0.036 0.000 1.002 375 T HN 0.415 nan 8.240 nan 0.000 0.532 376 F N 1.499 121.453 119.950 0.006 0.000 2.126 376 F HA -0.010 5.349 4.527 1.385 0.000 0.299 376 F C 2.647 178.415 175.800 -0.054 0.000 1.096 376 F CA 1.762 59.754 58.000 -0.013 0.000 1.255 376 F CB -1.026 37.965 39.000 -0.017 0.000 0.997 376 F HN 0.768 nan 8.300 nan 0.000 0.479 377 A N -0.126 122.648 122.820 -0.078 0.000 1.933 377 A HA -0.072 5.077 4.320 1.382 0.000 0.218 377 A C 2.493 179.914 177.584 -0.270 0.000 1.175 377 A CA 1.661 53.593 52.037 -0.176 0.000 0.628 377 A CB -1.720 17.241 19.000 -0.064 0.000 0.814 377 A HN 0.479 nan 8.150 nan 0.000 0.444 378 G N -0.528 108.139 108.800 -0.223 0.000 2.421 378 G HA2 -0.167 4.622 3.960 1.382 0.000 0.217 378 G HA3 -0.167 4.622 3.960 1.382 0.000 0.217 378 G C 1.658 176.396 174.900 -0.270 0.000 1.143 378 G CA 0.960 45.914 45.100 -0.243 0.000 0.784 378 G HN 0.572 nan 8.290 nan 0.000 0.541 379 K N -0.090 120.124 120.400 -0.311 0.000 2.057 379 K HA 0.073 5.223 4.320 1.382 0.000 0.206 379 K C 2.387 178.871 176.600 -0.194 0.000 1.050 379 K CA 0.851 56.997 56.287 -0.236 0.000 0.935 379 K CB -0.201 32.114 32.500 -0.307 0.000 0.715 379 K HN 0.316 nan 8.250 nan 0.000 0.439 380 I N 1.318 121.629 120.570 -0.432 0.000 2.252 380 I HA -0.272 4.727 4.170 1.382 0.000 0.245 380 I C 2.223 178.125 176.117 -0.359 0.000 1.102 380 I CA 0.953 62.003 61.300 -0.417 0.000 1.385 380 I CB -0.360 37.251 38.000 -0.648 0.000 1.064 380 I HN 0.186 nan 8.210 nan 0.000 0.414 381 N N 1.097 119.578 118.700 -0.366 0.000 2.120 381 N HA -0.177 5.392 4.740 1.382 0.000 0.188 381 N C 1.974 177.414 175.510 -0.117 0.000 1.024 381 N CA 1.422 54.318 53.050 -0.258 0.000 0.852 381 N CB 0.001 38.366 38.487 -0.204 0.000 1.003 381 N HN 0.087 nan 8.380 nan 0.000 0.424 382 R N -0.096 120.356 120.500 -0.081 0.000 2.092 382 R HA -0.056 5.114 4.340 1.382 0.000 0.231 382 R C 1.937 178.256 176.300 0.032 0.000 1.119 382 R CA 0.488 56.588 56.100 0.000 0.000 0.970 382 R CB -0.964 29.352 30.300 0.028 0.000 0.864 382 R HN 0.310 nan 8.270 nan 0.000 0.440 383 L N 0.846 122.071 121.223 0.004 0.000 2.056 383 L HA -0.034 5.135 4.340 1.382 0.000 0.207 383 L C 2.227 179.040 176.870 -0.096 0.000 1.078 383 L CA 1.866 56.589 54.840 -0.195 0.000 0.749 383 L CB -0.693 41.156 42.059 -0.349 0.000 0.901 383 L HN 0.111 nan 8.230 nan 0.000 0.433 384 A N -0.495 122.366 122.820 0.067 0.000 1.933 384 A HA -0.163 4.986 4.320 1.382 0.000 0.218 384 A C 2.258 179.917 177.584 0.125 0.000 1.175 384 A CA 1.977 54.159 52.037 0.241 0.000 0.628 384 A CB -0.824 18.312 19.000 0.226 0.000 0.814 384 A HN 0.494 nan 8.150 nan 0.000 0.444 385 I N -1.263 119.338 120.570 0.052 0.000 2.315 385 I HA -0.237 4.762 4.170 1.382 0.000 0.248 385 I C 2.693 178.821 176.117 0.018 0.000 1.117 385 I CA 1.340 62.663 61.300 0.039 0.000 1.404 385 I CB -0.174 37.838 38.000 0.019 0.000 1.071 385 I HN 0.373 nan 8.210 nan 0.000 0.419 386 M N -0.123 119.466 119.600 -0.017 0.000 2.156 386 M HA -0.158 5.151 4.480 1.382 0.000 0.264 386 M C 2.271 178.585 176.300 0.023 0.000 1.067 386 M CA 1.486 56.755 55.300 -0.051 0.000 1.131 386 M CB 0.098 32.591 32.600 -0.178 0.000 1.368 386 M HN 0.044 nan 8.290 nan 0.000 0.416 387 V N 0.096 120.026 119.914 0.027 0.000 2.358 387 V HA -0.249 4.701 4.120 1.382 0.000 0.246 387 V C 2.169 178.290 176.094 0.045 0.000 1.047 387 V CA 1.745 64.054 62.300 0.015 0.000 1.035 387 V CB -0.732 30.936 31.823 -0.258 0.000 0.658 387 V HN 0.449 nan 8.190 nan 0.000 0.452 388 R N 0.107 120.649 120.500 0.070 0.000 2.148 388 R HA -0.049 5.121 4.340 1.382 0.000 0.227 388 R C 2.372 178.703 176.300 0.051 0.000 1.103 388 R CA 1.161 57.306 56.100 0.076 0.000 0.983 388 R CB -0.571 29.787 30.300 0.097 0.000 0.874 388 R HN 0.592 nan 8.270 nan 0.000 0.451 389 G N 0.737 109.562 108.800 0.042 0.000 2.421 389 G HA2 -0.189 4.600 3.960 1.382 0.000 0.217 389 G HA3 -0.189 4.600 3.960 1.382 0.000 0.217 389 G C 1.201 176.120 174.900 0.031 0.000 1.143 389 G CA 0.282 45.400 45.100 0.029 0.000 0.784 389 G HN 0.223 nan 8.290 nan 0.000 0.541 390 N N 0.031 118.758 118.700 0.045 0.000 2.376 390 N HA 0.027 5.597 4.740 1.382 0.000 0.177 390 N C 1.340 176.870 175.510 0.034 0.000 1.024 390 N CA 0.313 53.393 53.050 0.049 0.000 0.893 390 N CB 0.047 38.590 38.487 0.093 0.000 0.980 390 N HN 0.137 nan 8.380 nan 0.000 0.439 391 L N 0.385 121.627 121.223 0.032 0.000 2.645 391 L HA 0.269 5.438 4.340 1.382 0.000 0.234 391 L C 0.610 177.494 176.870 0.024 0.000 1.165 391 L CA -0.070 54.785 54.840 0.024 0.000 0.944 391 L CB -0.509 41.567 42.059 0.028 0.000 1.149 391 L HN -0.031 nan 8.230 nan 0.000 0.446 400 A N 1.291 124.073 122.820 -0.062 0.000 2.366 400 A HA 0.707 5.856 4.320 1.382 0.000 0.272 400 A C -0.686 176.805 177.584 -0.154 0.000 1.135 400 A CA 0.010 51.994 52.037 -0.088 0.000 0.804 400 A CB -0.083 18.864 19.000 -0.087 0.000 1.064 400 A HN 0.193 nan 8.150 nan 0.000 0.499 401 L N 4.818 125.965 121.223 -0.126 0.000 2.322 401 L HA 0.474 5.644 4.340 1.382 0.000 0.281 401 L C -1.974 174.798 176.870 -0.164 0.000 1.014 401 L CA -1.916 52.838 54.840 -0.143 0.000 0.815 401 L CB 1.818 43.877 42.059 -0.001 0.000 1.247 401 L HN 0.539 nan 8.230 nan 0.000 0.421 402 P HA 0.207 nan 4.420 nan 0.000 0.274 402 P C -1.234 176.105 177.300 0.064 0.000 1.237 402 P CA -0.486 62.480 63.100 -0.223 0.000 0.793 402 P CB 1.842 33.256 31.700 -0.476 0.000 0.977 403 L N 2.232 123.502 121.223 0.078 0.000 2.362 403 L HA 0.553 5.722 4.340 1.382 0.000 0.275 403 L C -1.133 175.835 176.870 0.164 0.000 0.998 403 L CA -0.852 54.077 54.840 0.149 0.000 0.820 403 L CB 1.423 43.548 42.059 0.110 0.000 1.270 403 L HN 0.248 nan 8.230 nan 0.000 0.415 404 L N 4.869 126.222 121.223 0.216 0.000 2.362 404 L HA 0.953 6.122 4.340 1.382 0.000 0.275 404 L C -0.841 176.183 176.870 0.257 0.000 0.998 404 L CA -0.081 54.901 54.840 0.236 0.000 0.820 404 L CB 1.713 43.921 42.059 0.249 0.000 1.270 404 L HN 0.753 nan 8.230 nan 0.000 0.415 405 A N 3.251 126.224 122.820 0.256 0.000 2.342 405 A HA 0.963 6.112 4.320 1.382 0.000 0.323 405 A C -0.247 177.515 177.584 0.296 0.000 1.125 405 A CA 0.146 52.325 52.037 0.236 0.000 0.785 405 A CB 1.296 20.410 19.000 0.191 0.000 1.221 405 A HN 0.995 nan 8.150 nan 0.000 0.463 406 G N -0.625 108.331 108.800 0.259 0.000 2.649 406 G HA2 0.538 5.327 3.960 1.382 0.000 0.290 406 G HA3 0.538 5.327 3.960 1.382 0.000 0.290 406 G C -2.120 172.825 174.900 0.076 0.000 1.426 406 G CA -0.408 44.872 45.100 0.299 0.000 0.794 406 G HN 0.968 nan 8.290 nan 0.000 0.483 407 Y N 0.729 121.015 120.300 -0.022 0.000 2.346 407 Y HA 0.504 5.879 4.550 1.375 0.000 0.332 407 Y C -1.086 174.672 175.900 -0.237 0.000 0.985 407 Y CA -0.900 57.121 58.100 -0.131 0.000 1.112 407 Y CB 2.273 40.766 38.460 0.056 0.000 1.170 407 Y HN 0.473 nan 8.280 nan 0.000 0.447 408 D N 5.726 125.748 120.400 -0.631 0.000 2.393 408 D HA 0.054 5.524 4.640 1.382 0.000 0.232 408 D C 0.721 176.720 176.300 -0.502 0.000 1.192 408 D CA 0.213 53.931 54.000 -0.469 0.000 0.882 408 D CB 0.854 41.386 40.800 -0.447 0.000 1.038 408 D HN 0.745 nan 8.370 nan 0.000 0.499 409 I N 3.555 123.853 120.570 -0.453 0.000 2.614 409 I HA -0.149 4.850 4.170 1.382 0.000 0.258 409 I C 1.164 177.030 176.117 -0.418 0.000 1.189 409 I CA 1.373 62.385 61.300 -0.481 0.000 1.462 409 I CB -0.161 37.370 38.000 -0.781 0.000 1.092 409 I HN 0.477 nan 8.210 nan 0.000 0.442 410 H N -0.171 118.817 119.070 -0.137 0.000 2.551 410 H HA 0.480 5.865 4.556 1.383 0.000 0.271 410 H C 0.926 176.195 175.328 -0.097 0.000 0.984 410 H CA 0.115 56.111 56.048 -0.087 0.000 1.164 410 H CB 0.008 29.741 29.762 -0.048 0.000 1.437 410 H HN 0.295 nan 8.280 nan 0.000 0.550 411 A N 0.887 123.656 122.820 -0.085 0.000 2.401 411 A HA 0.158 5.308 4.320 1.382 0.000 0.259 411 A C 1.597 179.132 177.584 -0.082 0.000 1.103 411 A CA 0.088 52.060 52.037 -0.108 0.000 0.789 411 A CB 0.339 19.207 19.000 -0.220 0.000 1.035 411 A HN 0.491 nan 8.150 nan 0.000 0.491 412 S N 1.182 116.851 115.700 -0.052 0.000 2.382 412 S HA -0.137 5.162 4.470 1.382 0.000 0.228 412 S C 0.549 175.125 174.600 -0.040 0.000 1.027 412 S CA 1.446 59.626 58.200 -0.033 0.000 0.991 412 S CB -0.278 62.909 63.200 -0.022 0.000 0.823 412 S HN 0.762 nan 8.310 nan 0.000 0.469 413 D N 2.400 122.763 120.400 -0.061 0.000 2.412 413 D HA 0.431 5.900 4.640 1.382 0.000 0.224 413 D C -2.091 174.157 176.300 -0.087 0.000 1.093 413 D CA -2.677 51.290 54.000 -0.055 0.000 0.850 413 D CB 1.654 42.425 40.800 -0.048 0.000 1.046 413 D HN -0.009 nan 8.370 nan 0.000 0.507 414 P HA -0.103 nan 4.420 nan 0.000 0.221 414 P C 1.094 178.404 177.300 0.015 0.000 1.150 414 P CA 0.662 63.753 63.100 -0.015 0.000 0.800 414 P CB 0.426 32.170 31.700 0.072 0.000 0.787 415 Q N 0.113 119.916 119.800 0.005 0.000 2.224 415 Q HA -0.059 5.111 4.340 1.382 0.000 0.203 415 Q C 1.160 177.142 176.000 -0.030 0.000 0.970 415 Q CA 1.419 57.230 55.803 0.014 0.000 0.865 415 Q CB -0.549 28.199 28.738 0.017 0.000 0.922 415 Q HN 0.239 nan 8.270 nan 0.000 0.445 416 S N -2.369 113.283 115.700 -0.080 0.000 2.741 416 S HA 0.524 5.823 4.470 1.382 0.000 0.247 416 S C 0.913 175.384 174.600 -0.215 0.000 1.050 416 S CA 0.003 58.139 58.200 -0.108 0.000 1.025 416 S CB 0.900 64.060 63.200 -0.067 0.000 0.897 416 S HN 0.248 nan 8.310 nan 0.000 0.508 417 A N 1.130 123.732 122.820 -0.363 0.000 2.235 417 A HA 0.541 5.690 4.320 1.382 0.000 0.208 417 A C 1.315 178.476 177.584 -0.704 0.000 1.172 417 A CA 0.276 51.902 52.037 -0.685 0.000 0.786 417 A CB -0.788 17.482 19.000 -1.217 0.000 0.804 417 A HN 0.704 nan 8.150 nan 0.000 0.479 418 G N 0.178 108.757 108.800 -0.368 0.000 2.441 418 G HA2 0.462 5.251 3.960 1.382 0.000 0.243 418 G HA3 0.462 5.251 3.960 1.382 0.000 0.243 418 G C -0.135 174.629 174.900 -0.226 0.000 1.281 418 G CA -0.398 44.590 45.100 -0.186 0.000 0.854 418 G HN 0.255 nan 8.290 nan 0.000 0.560 419 R N 1.246 121.612 120.500 -0.225 0.000 2.686 419 R HA 0.487 5.656 4.340 1.382 0.000 0.283 419 R C -1.005 175.297 176.300 0.002 0.000 0.978 419 R CA -0.752 55.221 56.100 -0.211 0.000 0.897 419 R CB 2.271 32.193 30.300 -0.630 0.000 1.192 419 R HN 0.475 nan 8.270 nan 0.000 0.457 420 I N 1.937 122.545 120.570 0.063 0.000 2.499 420 I HA 0.415 5.415 4.170 1.382 0.000 0.288 420 I C -0.603 175.601 176.117 0.145 0.000 1.048 420 I CA -1.042 60.329 61.300 0.118 0.000 1.062 420 I CB 2.419 40.464 38.000 0.074 0.000 1.238 420 I HN 0.083 nan 8.210 nan 0.000 0.426 421 V N 4.608 124.636 119.914 0.191 0.000 2.588 421 V HA 0.590 5.539 4.120 1.382 0.000 0.304 421 V C -0.156 176.026 176.094 0.146 0.000 1.042 421 V CA -0.474 61.926 62.300 0.167 0.000 0.877 421 V CB 1.973 33.922 31.823 0.211 0.000 0.996 421 V HN 0.871 nan 8.190 nan 0.000 0.425 422 S N 3.362 119.089 115.700 0.045 0.000 2.677 422 S HA 0.886 6.186 4.470 1.382 0.000 0.304 422 S C -1.144 173.405 174.600 -0.086 0.000 1.108 422 S CA -0.714 57.539 58.200 0.089 0.000 0.944 422 S CB 2.058 65.296 63.200 0.062 0.000 1.127 422 S HN 0.325 nan 8.310 nan 0.000 0.511 423 F N 0.981 120.956 119.950 0.041 0.000 2.532 423 F HA 0.476 5.831 4.527 1.380 0.000 0.321 423 F C 0.085 175.888 175.800 0.006 0.000 1.089 423 F CA -0.610 57.413 58.000 0.040 0.000 0.926 423 F CB 1.871 40.885 39.000 0.024 0.000 1.168 423 F HN 0.804 nan 8.300 nan 0.000 0.459 424 D N 1.170 121.645 120.400 0.126 0.000 2.437 424 D HA 0.469 5.938 4.640 1.382 0.000 0.259 424 D C 0.848 177.191 176.300 0.071 0.000 1.118 424 D CA -0.531 53.505 54.000 0.060 0.000 1.017 424 D CB 0.876 41.673 40.800 -0.004 0.000 1.120 424 D HN 0.507 nan 8.370 nan 0.000 0.541 425 A N -0.082 122.758 122.820 0.034 0.000 2.024 425 A HA 0.064 5.213 4.320 1.382 0.000 0.220 425 A C 2.015 179.619 177.584 0.034 0.000 1.164 425 A CA 1.812 53.864 52.037 0.026 0.000 0.643 425 A CB -1.194 17.812 19.000 0.010 0.000 0.806 425 A HN 0.693 nan 8.150 nan 0.000 0.451 426 A N -1.850 120.992 122.820 0.036 0.000 2.251 426 A HA 0.426 5.576 4.320 1.382 0.000 0.209 426 A C 1.682 179.313 177.584 0.078 0.000 1.187 426 A CA 1.090 53.151 52.037 0.041 0.000 0.823 426 A CB -0.884 18.129 19.000 0.021 0.000 0.846 426 A HN 1.865 nan 8.150 nan 0.000 0.486 427 G N -1.598 107.275 108.800 0.123 0.000 2.137 427 G HA2 -0.029 4.760 3.960 1.382 0.000 0.237 427 G HA3 -0.029 4.760 3.960 1.382 0.000 0.237 427 G C 0.548 175.637 174.900 0.316 0.000 1.002 427 G CA 0.140 45.375 45.100 0.225 0.000 0.702 427 G HN 1.381 nan 8.290 nan 0.000 0.515 428 G N 0.363 109.261 108.800 0.163 0.000 2.338 428 G HA2 0.532 5.321 3.960 1.382 0.000 0.298 428 G HA3 0.532 5.321 3.960 1.382 0.000 0.298 428 G C 0.725 175.538 174.900 -0.146 0.000 1.140 428 G CA -0.204 44.916 45.100 0.033 0.000 0.860 428 G HN 0.893 nan 8.290 nan 0.000 0.470 429 W N 2.335 123.388 121.300 -0.411 0.000 2.170 429 W HA 0.471 5.958 4.660 1.377 0.000 0.336 429 W C -0.827 175.452 176.519 -0.400 0.000 1.283 429 W CA -1.039 55.843 57.345 -0.770 0.000 1.224 429 W CB 0.341 29.345 29.460 -0.760 0.000 1.132 429 W HN 0.213 nan 8.180 nan 0.000 0.571 430 N N 2.764 121.346 118.700 -0.198 0.000 2.295 430 N HA 0.433 6.002 4.740 1.382 0.000 0.293 430 N C -1.106 174.417 175.510 0.021 0.000 1.040 430 N CA -0.668 52.297 53.050 -0.142 0.000 0.840 430 N CB 2.246 40.649 38.487 -0.140 0.000 1.468 430 N HN 0.333 nan 8.380 nan 0.000 0.478 431 I N 1.928 122.526 120.570 0.047 0.000 2.359 431 I HA 0.171 5.170 4.170 1.382 0.000 0.294 431 I C 0.032 176.151 176.117 0.004 0.000 0.987 431 I CA -0.660 60.696 61.300 0.094 0.000 1.225 431 I CB 1.347 39.437 38.000 0.149 0.000 1.366 431 I HN 0.186 nan 8.210 nan 0.000 0.466 432 E N 6.475 126.671 120.200 -0.007 0.000 2.130 432 E HA 0.157 5.336 4.350 1.382 0.000 0.284 432 E C 0.129 176.678 176.600 -0.086 0.000 1.018 432 E CA -0.230 56.128 56.400 -0.070 0.000 0.817 432 E CB 1.156 30.807 29.700 -0.082 0.000 1.078 432 E HN 0.419 nan 8.360 nan 0.000 0.396 433 E N 1.624 121.760 120.200 -0.107 0.000 2.481 433 E HA -0.010 5.170 4.350 1.382 0.000 0.198 433 E C 0.536 177.045 176.600 -0.151 0.000 1.027 433 E CA 0.049 56.389 56.400 -0.099 0.000 0.900 433 E CB 0.521 30.179 29.700 -0.070 0.000 0.993 433 E HN 0.376 nan 8.360 nan 0.000 0.482 434 E N 0.058 120.101 120.200 -0.261 0.000 2.418 434 E HA -0.040 5.139 4.350 1.382 0.000 0.197 434 E C 1.376 177.642 176.600 -0.558 0.000 1.026 434 E CA 0.802 56.944 56.400 -0.429 0.000 0.862 434 E CB 0.296 29.599 29.700 -0.662 0.000 0.799 434 E HN 0.413 nan 8.360 nan 0.000 0.518 435 G N 0.504 109.068 108.800 -0.393 0.000 2.234 435 G HA2 -0.275 4.514 3.960 1.382 0.000 0.235 435 G HA3 -0.275 4.514 3.960 1.382 0.000 0.235 435 G C 0.083 174.805 174.900 -0.296 0.000 0.997 435 G CA 0.415 45.329 45.100 -0.310 0.000 0.623 435 G HN 0.320 nan 8.290 nan 0.000 0.514 436 Y N -1.671 118.437 120.300 -0.319 0.000 2.638 436 Y HA 0.875 6.280 4.550 1.425 0.000 0.335 436 Y C -0.666 175.172 175.900 -0.103 0.000 1.155 436 Y CA -1.220 56.764 58.100 -0.193 0.000 1.046 436 Y CB 1.077 39.384 38.460 -0.256 0.000 1.303 436 Y HN 0.426 nan 8.280 nan 0.000 0.460 437 Q N 1.379 121.270 119.800 0.152 0.000 2.575 437 Q HA 0.880 6.049 4.340 1.382 0.000 0.290 437 Q C -2.097 173.982 176.000 0.132 0.000 0.963 437 Q CA -0.253 55.609 55.803 0.098 0.000 0.783 437 Q CB 2.612 31.367 28.738 0.029 0.000 1.467 437 Q HN 1.365 nan 8.270 nan 0.000 0.402 438 A N 0.828 123.708 122.820 0.100 0.000 2.574 438 A HA 0.811 5.960 4.320 1.382 0.000 0.297 438 A C -1.396 176.224 177.584 0.060 0.000 1.062 438 A CA -0.011 52.078 52.037 0.087 0.000 0.686 438 A CB 1.238 20.294 19.000 0.093 0.000 1.285 438 A HN 1.246 nan 8.150 nan 0.000 0.403 439 V N -0.867 119.080 119.914 0.055 0.000 2.962 439 V HA 1.043 5.993 4.120 1.382 0.000 0.313 439 V C 0.320 176.435 176.094 0.034 0.000 1.099 439 V CA 0.072 62.395 62.300 0.038 0.000 0.971 439 V CB 0.948 32.794 31.823 0.038 0.000 1.028 439 V HN 2.917 nan 8.190 nan 0.000 0.430 440 G N 2.254 111.067 108.800 0.022 0.000 2.434 440 G HA2 0.092 4.881 3.960 1.382 0.000 0.671 440 G HA3 0.092 4.881 3.960 1.382 0.000 0.671 440 G C 0.536 175.453 174.900 0.027 0.000 1.280 440 G CA 0.342 45.456 45.100 0.024 0.000 0.975 440 G HN 2.272 nan 8.290 nan 0.000 0.510 441 S N -1.249 114.473 115.700 0.037 0.000 2.469 441 S HA 0.220 5.519 4.470 1.382 0.000 0.238 441 S C 1.928 176.590 174.600 0.102 0.000 0.998 441 S CA 1.858 60.090 58.200 0.052 0.000 0.957 441 S CB 0.092 63.324 63.200 0.053 0.000 0.764 441 S HN 2.177 nan 8.310 nan 0.000 0.514 442 G N 0.969 109.844 108.800 0.126 0.000 3.575 442 G HA2 0.304 5.093 3.960 1.382 0.000 0.273 442 G HA3 0.304 5.093 3.960 1.382 0.000 0.273 442 G C 1.126 176.125 174.900 0.165 0.000 1.053 442 G CA 0.283 45.536 45.100 0.255 0.000 0.803 442 G HN 0.584 nan 8.290 nan 0.000 0.528 443 S N 0.651 116.383 115.700 0.053 0.000 2.370 443 S HA -0.129 5.171 4.470 1.382 0.000 0.226 443 S C 2.162 176.749 174.600 -0.022 0.000 1.033 443 S CA 0.777 58.992 58.200 0.025 0.000 1.011 443 S CB -0.255 62.951 63.200 0.009 0.000 0.852 443 S HN 0.087 nan 8.310 nan 0.000 0.457 444 L N 0.566 121.691 121.223 -0.163 0.000 2.083 444 L HA 0.145 5.314 4.340 1.382 0.000 0.209 444 L C 2.324 179.073 176.870 -0.202 0.000 1.083 444 L CA 1.249 55.936 54.840 -0.255 0.000 0.752 444 L CB -1.668 40.126 42.059 -0.443 0.000 0.899 444 L HN 0.272 nan 8.230 nan 0.000 0.433 445 F N -0.491 119.469 119.950 0.017 0.000 2.206 445 F HA -0.051 5.301 4.527 1.375 0.000 0.298 445 F C 2.454 178.262 175.800 0.014 0.000 1.090 445 F CA 0.888 58.895 58.000 0.012 0.000 1.323 445 F CB -1.264 37.739 39.000 0.004 0.000 1.028 445 F HN 0.042 nan 8.300 nan 0.000 0.492 446 A N -0.070 122.870 122.820 0.200 0.000 1.898 446 A HA -0.156 4.993 4.320 1.382 0.000 0.216 446 A C 2.254 179.873 177.584 0.058 0.000 1.181 446 A CA 1.427 53.535 52.037 0.118 0.000 0.620 446 A CB -0.582 18.482 19.000 0.107 0.000 0.819 446 A HN 0.284 nan 8.150 nan 0.000 0.442 447 K N -0.209 120.232 120.400 0.068 0.000 2.097 447 K HA -0.050 5.099 4.320 1.382 0.000 0.205 447 K C 2.247 178.872 176.600 0.043 0.000 1.050 447 K CA 1.393 57.736 56.287 0.092 0.000 0.938 447 K CB -0.122 32.465 32.500 0.146 0.000 0.718 447 K HN 0.427 nan 8.250 nan 0.000 0.442 448 S N 0.221 115.950 115.700 0.049 0.000 2.423 448 S HA -0.101 5.198 4.470 1.382 0.000 0.231 448 S C 1.912 176.528 174.600 0.027 0.000 1.014 448 S CA 1.068 59.297 58.200 0.048 0.000 0.965 448 S CB -0.030 63.210 63.200 0.066 0.000 0.785 448 S HN 0.277 nan 8.310 nan 0.000 0.495 449 S N 1.259 116.974 115.700 0.025 0.000 2.362 449 S HA 0.080 5.379 4.470 1.382 0.000 0.221 449 S C 1.887 176.446 174.600 -0.070 0.000 1.032 449 S CA 0.781 58.988 58.200 0.011 0.000 0.973 449 S CB -0.275 62.953 63.200 0.048 0.000 0.849 449 S HN 0.423 nan 8.310 nan 0.000 0.465 450 M N 1.072 120.559 119.600 -0.189 0.000 2.213 450 M HA -0.081 5.229 4.480 1.382 0.000 0.263 450 M C 2.306 178.309 176.300 -0.494 0.000 1.062 450 M CA 1.267 56.316 55.300 -0.419 0.000 1.105 450 M CB -0.285 31.841 32.600 -0.789 0.000 1.385 450 M HN 0.297 nan 8.290 nan 0.000 0.417 451 K N 0.543 120.736 120.400 -0.345 0.000 2.057 451 K HA -0.170 4.979 4.320 1.382 0.000 0.207 451 K C 1.763 178.377 176.600 0.024 0.000 1.049 451 K CA 1.194 57.443 56.287 -0.064 0.000 0.931 451 K CB 0.153 32.695 32.500 0.069 0.000 0.714 451 K HN 0.157 nan 8.250 nan 0.000 0.440 452 K N 0.328 120.730 120.400 0.004 0.000 2.305 452 K HA 0.006 5.155 4.320 1.382 0.000 0.199 452 K C 1.870 178.486 176.600 0.027 0.000 1.047 452 K CA 0.642 56.946 56.287 0.028 0.000 0.976 452 K CB 0.259 32.774 32.500 0.024 0.000 0.765 452 K HN 0.249 nan 8.250 nan 0.000 0.474 453 L N -1.071 120.159 121.223 0.012 0.000 2.590 453 L HA 0.093 5.262 4.340 1.382 0.000 0.227 453 L C 1.916 178.819 176.870 0.054 0.000 1.099 453 L CA -0.069 54.783 54.840 0.019 0.000 0.872 453 L CB -0.223 41.838 42.059 0.003 0.000 1.088 453 L HN -0.052 nan 8.230 nan 0.000 0.479 454 Y N 1.832 122.089 120.300 -0.071 0.000 2.241 454 Y HA -0.318 4.244 4.550 0.019 0.000 0.286 454 Y C 2.818 178.740 175.900 0.036 0.000 1.166 454 Y CA 1.376 59.468 58.100 -0.014 0.000 1.203 454 Y CB -0.212 38.270 38.460 0.036 0.000 0.977 454 Y HN 0.302 nan 8.280 nan 0.000 0.529 455 S N -0.937 114.756 115.700 -0.011 0.000 2.469 455 S HA -0.224 5.075 4.470 1.382 0.000 0.238 455 S C 1.602 176.140 174.600 -0.103 0.000 0.998 455 S CA 1.282 59.442 58.200 -0.067 0.000 0.957 455 S CB -0.469 62.733 63.200 0.004 0.000 0.764 455 S HN 0.665 nan 8.310 nan 0.000 0.514 456 Q N 0.595 120.341 119.800 -0.089 0.000 2.451 456 Q HA 0.204 5.373 4.340 1.382 0.000 0.206 456 Q C -0.333 175.605 176.000 -0.104 0.000 0.947 456 Q CA 0.124 55.882 55.803 -0.076 0.000 0.937 456 Q CB 0.154 28.864 28.738 -0.045 0.000 1.025 456 Q HN 0.411 nan 8.270 nan 0.000 0.511 457 V N 1.917 121.720 119.914 -0.185 0.000 2.405 457 V HA 0.023 4.972 4.120 1.382 0.000 0.264 457 V C 1.049 177.059 176.094 -0.139 0.000 1.048 457 V CA 0.795 62.990 62.300 -0.174 0.000 0.966 457 V CB 0.808 32.474 31.823 -0.262 0.000 1.015 457 V HN 0.360 nan 8.190 nan 0.000 0.477 458 T N -0.444 114.070 114.554 -0.067 0.000 2.969 458 T HA 0.287 5.466 4.350 1.382 0.000 0.258 458 T C 0.088 174.799 174.700 0.018 0.000 0.962 458 T CA 0.362 62.445 62.100 -0.028 0.000 0.903 458 T CB 0.355 69.202 68.868 -0.034 0.000 1.177 458 T HN 0.705 nan 8.240 nan 0.000 0.511 459 D N -0.889 119.505 120.400 -0.010 0.000 2.851 459 D HA 0.455 5.925 4.640 1.382 0.000 0.339 459 D C 1.327 177.399 176.300 -0.380 0.000 1.347 459 D CA -0.231 53.744 54.000 -0.042 0.000 0.888 459 D CB 0.214 40.979 40.800 -0.058 0.000 1.431 459 D HN -0.043 nan 8.370 nan 0.000 0.509 460 G N -0.760 107.626 108.800 -0.690 0.000 2.422 460 G HA2 -0.231 4.558 3.960 1.382 0.000 0.218 460 G HA3 -0.231 4.558 3.960 1.382 0.000 0.218 460 G C 1.025 175.613 174.900 -0.520 0.000 1.146 460 G CA 1.393 45.823 45.100 -1.117 0.000 0.769 460 G HN 0.634 nan 8.290 nan 0.000 0.547 461 D N 0.776 121.001 120.400 -0.293 0.000 2.084 461 D HA -0.141 5.328 4.640 1.382 0.000 0.196 461 D C 2.803 179.017 176.300 -0.145 0.000 0.985 461 D CA 1.855 55.749 54.000 -0.176 0.000 0.826 461 D CB -0.109 40.618 40.800 -0.122 0.000 0.978 461 D HN 0.334 nan 8.370 nan 0.000 0.456 462 S N -0.701 114.918 115.700 -0.135 0.000 2.399 462 S HA -0.066 5.233 4.470 1.382 0.000 0.231 462 S C 2.292 176.848 174.600 -0.075 0.000 1.022 462 S CA 1.035 59.180 58.200 -0.092 0.000 0.983 462 S CB -1.111 62.040 63.200 -0.080 0.000 0.803 462 S HN 0.350 nan 8.310 nan 0.000 0.480 463 G N 1.708 110.442 108.800 -0.111 0.000 2.418 463 G HA2 -0.089 4.700 3.960 1.382 0.000 0.217 463 G HA3 -0.089 4.700 3.960 1.382 0.000 0.217 463 G C 1.360 176.259 174.900 -0.001 0.000 1.158 463 G CA 0.927 46.012 45.100 -0.024 0.000 0.771 463 G HN 0.452 nan 8.290 nan 0.000 0.545 464 L N 0.667 121.849 121.223 -0.069 0.000 2.056 464 L HA 0.144 5.313 4.340 1.382 0.000 0.207 464 L C 2.763 179.623 176.870 -0.016 0.000 1.078 464 L CA 1.948 56.769 54.840 -0.033 0.000 0.749 464 L CB -0.556 41.463 42.059 -0.067 0.000 0.901 464 L HN 0.248 nan 8.230 nan 0.000 0.433 465 R N -0.765 119.713 120.500 -0.036 0.000 2.083 465 R HA -0.144 5.025 4.340 1.382 0.000 0.237 465 R C 2.006 178.303 176.300 -0.005 0.000 1.137 465 R CA 2.345 58.427 56.100 -0.030 0.000 0.951 465 R CB -1.082 29.191 30.300 -0.046 0.000 0.851 465 R HN 0.260 nan 8.270 nan 0.000 0.434 466 V N 1.009 120.928 119.914 0.008 0.000 2.407 466 V HA -0.199 4.751 4.120 1.382 0.000 0.248 466 V C 2.416 178.538 176.094 0.047 0.000 1.055 466 V CA 1.909 64.226 62.300 0.029 0.000 1.049 466 V CB -0.941 30.912 31.823 0.051 0.000 0.662 466 V HN 0.603 nan 8.190 nan 0.000 0.455 467 A N -0.325 122.532 122.820 0.061 0.000 1.930 467 A HA -0.135 5.015 4.320 1.382 0.000 0.217 467 A C 2.366 179.993 177.584 0.072 0.000 1.175 467 A CA 1.943 54.025 52.037 0.074 0.000 0.627 467 A CB -0.558 18.494 19.000 0.087 0.000 0.815 467 A HN 0.348 nan 8.150 nan 0.000 0.443 468 V N -0.228 119.723 119.914 0.062 0.000 2.453 468 V HA -0.217 4.732 4.120 1.382 0.000 0.247 468 V C 2.436 178.594 176.094 0.107 0.000 1.048 468 V CA 2.157 64.504 62.300 0.080 0.000 1.049 468 V CB -0.615 31.239 31.823 0.053 0.000 0.672 468 V HN 0.739 nan 8.190 nan 0.000 0.457 469 E N 0.077 120.320 120.200 0.071 0.000 2.150 469 E HA -0.163 5.016 4.350 1.382 0.000 0.193 469 E C 2.227 178.905 176.600 0.130 0.000 0.985 469 E CA 1.090 57.542 56.400 0.085 0.000 0.814 469 E CB -0.155 29.558 29.700 0.023 0.000 0.752 469 E HN 0.586 nan 8.360 nan 0.000 0.466 470 A N 0.721 123.596 122.820 0.092 0.000 1.898 470 A HA -0.124 5.026 4.320 1.382 0.000 0.216 470 A C 2.120 179.768 177.584 0.106 0.000 1.181 470 A CA 0.863 52.949 52.037 0.083 0.000 0.620 470 A CB -0.551 18.478 19.000 0.049 0.000 0.819 470 A HN 0.278 nan 8.150 nan 0.000 0.442 471 L N -2.134 119.156 121.223 0.112 0.000 2.083 471 L HA -0.183 4.986 4.340 1.382 0.000 0.209 471 L C 2.560 179.489 176.870 0.098 0.000 1.083 471 L CA 1.612 56.512 54.840 0.101 0.000 0.752 471 L CB -0.513 41.607 42.059 0.100 0.000 0.899 471 L HN 0.614 nan 8.230 nan 0.000 0.433 472 Y N 0.899 121.216 120.300 0.029 0.000 2.163 472 Y HA -0.284 5.092 4.550 1.376 0.000 0.288 472 Y C 2.368 178.267 175.900 -0.002 0.000 1.136 472 Y CA 1.741 59.851 58.100 0.017 0.000 1.147 472 Y CB -0.082 38.391 38.460 0.020 0.000 0.987 472 Y HN 0.199 nan 8.280 nan 0.000 0.509 473 D N -0.073 120.406 120.400 0.132 0.000 2.178 473 D HA -0.150 5.319 4.640 1.382 0.000 0.202 473 D C 2.202 178.472 176.300 -0.051 0.000 0.974 473 D CA 1.250 55.276 54.000 0.043 0.000 0.841 473 D CB -0.313 40.553 40.800 0.110 0.000 0.953 473 D HN 0.500 nan 8.370 nan 0.000 0.478 474 A N 1.085 123.913 122.820 0.014 0.000 1.898 474 A HA -0.018 5.131 4.320 1.382 0.000 0.216 474 A C 2.307 179.831 177.584 -0.099 0.000 1.181 474 A CA 1.912 53.975 52.037 0.043 0.000 0.620 474 A CB -0.480 18.582 19.000 0.104 0.000 0.819 474 A HN 0.230 nan 8.150 nan 0.000 0.442 475 A N -0.497 122.233 122.820 -0.150 0.000 1.968 475 A HA -0.104 5.046 4.320 1.382 0.000 0.217 475 A C 1.798 179.208 177.584 -0.290 0.000 1.169 475 A CA 1.859 53.772 52.037 -0.206 0.000 0.638 475 A CB -0.502 18.364 19.000 -0.224 0.000 0.812 475 A HN 0.456 nan 8.150 nan 0.000 0.446 476 D N -0.336 119.843 120.400 -0.369 0.000 2.219 476 D HA -0.088 5.382 4.640 1.382 0.000 0.205 476 D C 0.996 177.094 176.300 -0.336 0.000 0.970 476 D CA 1.228 55.017 54.000 -0.352 0.000 0.851 476 D CB 0.007 40.612 40.800 -0.324 0.000 0.943 476 D HN 0.449 nan 8.370 nan 0.000 0.488 477 D N -1.021 119.090 120.400 -0.481 0.000 2.449 477 D HA 0.032 5.501 4.640 1.382 0.000 0.210 477 D C -0.427 175.502 176.300 -0.618 0.000 1.094 477 D CA 0.027 53.592 54.000 -0.726 0.000 0.846 477 D CB 0.825 40.769 40.800 -1.426 0.000 1.003 477 D HN 0.167 nan 8.370 nan 0.000 0.504 478 D N 0.097 120.283 120.400 -0.357 0.000 2.549 478 D HA 0.063 5.532 4.640 1.382 0.000 0.251 478 D C 1.214 177.469 176.300 -0.074 0.000 1.153 478 D CA -0.447 53.496 54.000 -0.095 0.000 0.861 478 D CB 1.567 42.425 40.800 0.097 0.000 1.207 478 D HN -0.198 nan 8.370 nan 0.000 0.543 479 S N 2.555 118.224 115.700 -0.052 0.000 2.469 479 S HA -0.116 5.183 4.470 1.382 0.000 0.238 479 S C 1.831 176.413 174.600 -0.029 0.000 0.998 479 S CA 0.688 58.859 58.200 -0.048 0.000 0.957 479 S CB -0.129 63.050 63.200 -0.036 0.000 0.764 479 S HN 0.459 nan 8.310 nan 0.000 0.514 480 A N 0.871 123.687 122.820 -0.007 0.000 2.169 480 A HA 0.269 5.418 4.320 1.382 0.000 0.212 480 A C 1.108 178.692 177.584 -0.001 0.000 1.153 480 A CA 0.548 52.586 52.037 0.002 0.000 0.756 480 A CB -0.404 18.607 19.000 0.018 0.000 0.813 480 A HN 0.468 nan 8.150 nan 0.000 0.471 481 T N 0.549 115.098 114.554 -0.008 0.000 2.795 481 T HA 0.516 5.695 4.350 1.382 0.000 0.282 481 T C 0.301 174.976 174.700 -0.041 0.000 0.980 481 T CA 0.056 62.149 62.100 -0.011 0.000 1.012 481 T CB 1.520 70.391 68.868 0.003 0.000 0.936 481 T HN 0.313 nan 8.240 nan 0.000 0.457 482 G N 1.618 110.397 108.800 -0.035 0.000 2.338 482 G HA2 0.555 5.344 3.960 1.382 0.000 0.298 482 G HA3 0.555 5.344 3.960 1.382 0.000 0.298 482 G C 0.441 175.306 174.900 -0.060 0.000 1.140 482 G CA -0.632 44.437 45.100 -0.052 0.000 0.860 482 G HN 0.866 nan 8.290 nan 0.000 0.470 483 G N 1.533 110.278 108.800 -0.092 0.000 2.588 483 G HA2 0.542 5.332 3.960 1.382 0.000 0.281 483 G HA3 0.542 5.332 3.960 1.382 0.000 0.281 483 G C -2.463 172.411 174.900 -0.044 0.000 1.236 483 G CA -1.055 43.991 45.100 -0.090 0.000 0.969 483 G HN 0.509 nan 8.290 nan 0.000 0.504 484 P HA 0.148 nan 4.420 nan 0.000 0.271 484 P C -0.876 176.322 177.300 -0.170 0.000 1.226 484 P CA -0.044 63.030 63.100 -0.043 0.000 0.765 484 P CB 0.877 32.725 31.700 0.246 0.000 0.835 485 D N 3.445 123.622 120.400 -0.371 0.000 2.411 485 D HA 0.084 5.554 4.640 1.382 0.000 0.225 485 D C 0.701 176.800 176.300 -0.336 0.000 1.156 485 D CA -0.227 53.608 54.000 -0.274 0.000 0.874 485 D CB 0.513 41.175 40.800 -0.230 0.000 1.034 485 D HN 0.035 nan 8.370 nan 0.000 0.502 486 L N 3.935 125.073 121.223 -0.142 0.000 2.291 486 L HA -0.055 5.114 4.340 1.382 0.000 0.214 486 L C 2.236 179.097 176.870 -0.016 0.000 1.120 486 L CA 0.709 55.536 54.840 -0.022 0.000 0.799 486 L CB -0.232 41.867 42.059 0.068 0.000 0.925 486 L HN 0.342 nan 8.230 nan 0.000 0.446 487 V N -0.750 119.137 119.914 -0.045 0.000 2.323 487 V HA -0.186 4.763 4.120 1.382 0.000 0.244 487 V C 2.357 178.429 176.094 -0.036 0.000 1.041 487 V CA 1.525 63.808 62.300 -0.028 0.000 1.025 487 V CB -0.390 31.416 31.823 -0.029 0.000 0.656 487 V HN 0.385 nan 8.190 nan 0.000 0.451 488 R N -0.158 120.298 120.500 -0.074 0.000 2.280 488 R HA 0.258 5.427 4.340 1.382 0.000 0.195 488 R C 1.442 177.696 176.300 -0.077 0.000 0.935 488 R CA 0.647 56.706 56.100 -0.068 0.000 1.033 488 R CB 0.264 30.517 30.300 -0.078 0.000 0.964 488 R HN 0.570 nan 8.270 nan 0.000 0.489 489 G N 2.071 110.791 108.800 -0.133 0.000 2.225 489 G HA2 -0.255 4.535 3.960 1.382 0.000 0.264 489 G HA3 -0.255 4.535 3.960 1.382 0.000 0.264 489 G C -0.068 174.692 174.900 -0.233 0.000 1.060 489 G CA -0.104 44.948 45.100 -0.080 0.000 0.833 489 G HN 0.233 nan 8.290 nan 0.000 0.498 490 I N -0.183 120.066 120.570 -0.535 0.000 2.362 490 I HA 0.670 5.669 4.170 1.382 0.000 0.289 490 I C -0.030 175.652 176.117 -0.726 0.000 0.994 490 I CA -0.911 60.150 61.300 -0.398 0.000 1.158 490 I CB 0.967 38.842 38.000 -0.208 0.000 1.315 490 I HN -0.015 nan 8.210 nan 0.000 0.451 491 F N 5.661 125.617 119.950 0.011 0.000 2.611 491 F HA 0.581 5.936 4.527 1.380 0.000 0.324 491 F C -2.264 173.543 175.800 0.011 0.000 1.061 491 F CA -2.610 55.400 58.000 0.016 0.000 0.954 491 F CB 0.904 39.912 39.000 0.014 0.000 1.301 491 F HN 0.188 nan 8.300 nan 0.000 0.482 492 P HA 0.096 nan 4.420 nan 0.000 0.267 492 P C -0.553 176.802 177.300 0.093 0.000 1.200 492 P CA -0.060 63.109 63.100 0.115 0.000 0.772 492 P CB 0.382 32.153 31.700 0.117 0.000 0.855 493 T N -0.231 114.349 114.554 0.043 0.000 2.909 493 T HA 0.760 5.940 4.350 1.382 0.000 0.286 493 T C -0.387 174.320 174.700 0.012 0.000 1.002 493 T CA -0.723 61.385 62.100 0.012 0.000 1.074 493 T CB 1.252 70.093 68.868 -0.046 0.000 0.984 493 T HN 0.422 nan 8.240 nan 0.000 0.495 494 A N 1.646 124.471 122.820 0.008 0.000 2.572 494 A HA 0.748 5.898 4.320 1.382 0.000 0.295 494 A C -1.090 176.506 177.584 0.020 0.000 1.072 494 A CA -0.828 51.222 52.037 0.022 0.000 0.691 494 A CB 1.866 20.886 19.000 0.033 0.000 1.291 494 A HN 0.872 nan 8.150 nan 0.000 0.404 495 V N 1.825 121.765 119.914 0.044 0.000 2.735 495 V HA 0.614 5.563 4.120 1.382 0.000 0.310 495 V C -0.699 175.446 176.094 0.086 0.000 1.061 495 V CA -0.413 61.919 62.300 0.054 0.000 0.913 495 V CB 1.834 33.696 31.823 0.064 0.000 1.005 495 V HN 0.827 nan 8.190 nan 0.000 0.428 496 I N 5.022 125.641 120.570 0.083 0.000 2.498 496 I HA 0.631 5.631 4.170 1.382 0.000 0.290 496 I C -1.279 174.903 176.117 0.109 0.000 1.032 496 I CA -0.576 60.802 61.300 0.131 0.000 1.073 496 I CB 1.471 39.534 38.000 0.106 0.000 1.251 496 I HN 0.561 nan 8.210 nan 0.000 0.426 497 I N 6.839 127.493 120.570 0.140 0.000 2.466 497 I HA 0.479 5.479 4.170 1.382 0.000 0.289 497 I C -1.220 174.879 176.117 -0.030 0.000 1.026 497 I CA -0.514 60.824 61.300 0.062 0.000 1.078 497 I CB 1.699 39.776 38.000 0.129 0.000 1.249 497 I HN 0.535 nan 8.210 nan 0.000 0.429 498 D N 4.661 124.934 120.400 -0.212 0.000 2.904 498 D HA 0.454 5.923 4.640 1.382 0.000 0.290 498 D C 0.831 176.590 176.300 -0.902 0.000 1.180 498 D CA -0.482 53.188 54.000 -0.550 0.000 1.065 498 D CB 0.662 41.360 40.800 -0.169 0.000 1.386 498 D HN 0.355 nan 8.370 nan 0.000 0.599 499 A N -0.666 121.681 122.820 -0.788 0.000 2.070 499 A HA -0.102 5.047 4.320 1.382 0.000 0.220 499 A C 1.158 178.746 177.584 0.006 0.000 1.159 499 A CA 1.480 53.301 52.037 -0.360 0.000 0.656 499 A CB -0.710 18.234 19.000 -0.094 0.000 0.800 499 A HN 0.503 nan 8.150 nan 0.000 0.453 500 D N -0.699 119.662 120.400 -0.065 0.000 2.340 500 D HA 0.347 5.816 4.640 1.382 0.000 0.220 500 D C 1.070 177.287 176.300 -0.138 0.000 1.039 500 D CA 1.196 55.172 54.000 -0.041 0.000 0.866 500 D CB 0.209 40.983 40.800 -0.043 0.000 0.913 500 D HN 0.587 nan 8.370 nan 0.000 0.523 501 G N 0.552 109.201 108.800 -0.251 0.000 2.498 501 G HA2 0.105 4.895 3.960 1.382 0.000 0.651 501 G HA3 0.105 4.895 3.960 1.382 0.000 0.651 501 G C -0.766 173.968 174.900 -0.276 0.000 1.284 501 G CA -0.499 44.276 45.100 -0.541 0.000 0.950 501 G HN 0.330 nan 8.290 nan 0.000 0.511 502 A N -0.642 122.028 122.820 -0.250 0.000 2.320 502 A HA 0.867 6.016 4.320 1.382 0.000 0.287 502 A C 0.534 178.082 177.584 -0.060 0.000 1.181 502 A CA 0.356 52.339 52.037 -0.089 0.000 0.831 502 A CB 0.577 19.556 19.000 -0.035 0.000 1.102 502 A HN 2.335 nan 8.150 nan 0.000 0.513 503 V N 0.162 120.063 119.914 -0.022 0.000 2.841 503 V HA 0.494 5.443 4.120 1.382 0.000 0.310 503 V C -0.754 175.343 176.094 0.004 0.000 1.090 503 V CA -1.197 61.095 62.300 -0.014 0.000 0.930 503 V CB 1.934 33.744 31.823 -0.020 0.000 1.014 503 V HN 0.749 nan 8.190 nan 0.000 0.425 504 D N 2.198 122.599 120.400 0.002 0.000 2.390 504 D HA 0.319 5.788 4.640 1.382 0.000 0.249 504 D C -0.087 176.212 176.300 -0.002 0.000 1.144 504 D CA 0.169 54.169 54.000 0.001 0.000 0.880 504 D CB 2.205 43.004 40.800 -0.002 0.000 1.182 504 D HN 0.488 nan 8.370 nan 0.000 0.451 505 V N 4.900 124.814 119.914 -0.001 0.000 2.508 505 V HA 0.113 5.062 4.120 1.382 0.000 0.281 505 V C -1.839 174.249 176.094 -0.011 0.000 1.041 505 V CA -1.311 60.984 62.300 -0.008 0.000 1.016 505 V CB 0.828 32.647 31.823 -0.006 0.000 0.984 505 V HN 0.401 nan 8.190 nan 0.000 0.478 506 P HA 0.026 nan 4.420 nan 0.000 0.265 506 P C 0.956 178.242 177.300 -0.024 0.000 1.193 506 P CA 0.086 63.175 63.100 -0.019 0.000 0.765 506 P CB 0.536 32.220 31.700 -0.026 0.000 0.823 507 E N 2.205 122.401 120.200 -0.006 0.000 2.187 507 E HA -0.256 4.923 4.350 1.382 0.000 0.199 507 E C 1.465 178.026 176.600 -0.066 0.000 1.004 507 E CA 1.935 58.340 56.400 0.007 0.000 0.813 507 E CB -0.000 29.733 29.700 0.055 0.000 0.736 507 E HN 0.559 nan 8.360 nan 0.000 0.468 508 S N 0.212 115.869 115.700 -0.072 0.000 2.382 508 S HA -0.191 5.109 4.470 1.382 0.000 0.228 508 S C 2.053 176.559 174.600 -0.157 0.000 1.027 508 S CA 1.128 59.258 58.200 -0.117 0.000 0.991 508 S CB -0.337 62.820 63.200 -0.071 0.000 0.823 508 S HN 0.210 nan 8.310 nan 0.000 0.469 509 R N 0.980 121.411 120.500 -0.116 0.000 2.075 509 R HA 0.172 5.341 4.340 1.382 0.000 0.232 509 R C 2.193 178.408 176.300 -0.142 0.000 1.126 509 R CA 1.456 57.488 56.100 -0.113 0.000 0.963 509 R CB -0.450 29.803 30.300 -0.078 0.000 0.858 509 R HN 0.517 nan 8.270 nan 0.000 0.435 510 I N 0.347 120.832 120.570 -0.141 0.000 2.394 510 I HA -0.177 4.822 4.170 1.382 0.000 0.251 510 I C 2.396 178.327 176.117 -0.311 0.000 1.136 510 I CA 1.052 62.272 61.300 -0.134 0.000 1.425 510 I CB -0.264 37.715 38.000 -0.034 0.000 1.079 510 I HN 0.256 nan 8.210 nan 0.000 0.425 511 A N 0.367 122.831 122.820 -0.592 0.000 1.902 511 A HA -0.255 4.894 4.320 1.382 0.000 0.217 511 A C 2.331 179.553 177.584 -0.603 0.000 1.181 511 A CA 1.893 53.202 52.037 -1.213 0.000 0.623 511 A CB -0.578 17.695 19.000 -1.212 0.000 0.818 511 A HN 0.478 nan 8.150 nan 0.000 0.443 512 E N -0.294 119.698 120.200 -0.346 0.000 2.106 512 E HA -0.119 5.060 4.350 1.382 0.000 0.192 512 E C 1.880 178.384 176.600 -0.159 0.000 0.984 512 E CA 0.906 57.183 56.400 -0.206 0.000 0.806 512 E CB -0.166 29.445 29.700 -0.149 0.000 0.750 512 E HN 0.633 nan 8.360 nan 0.000 0.458 513 L N 0.141 121.272 121.223 -0.154 0.000 2.109 513 L HA -0.066 5.104 4.340 1.382 0.000 0.207 513 L C 2.603 179.417 176.870 -0.094 0.000 1.086 513 L CA 0.915 55.691 54.840 -0.107 0.000 0.760 513 L CB -0.353 41.657 42.059 -0.082 0.000 0.910 513 L HN 0.184 nan 8.230 nan 0.000 0.437 514 A N 0.193 122.959 122.820 -0.089 0.000 1.902 514 A HA -0.184 4.965 4.320 1.382 0.000 0.217 514 A C 2.380 179.953 177.584 -0.019 0.000 1.181 514 A CA 1.400 53.439 52.037 0.003 0.000 0.623 514 A CB -0.418 18.690 19.000 0.180 0.000 0.818 514 A HN 0.308 nan 8.150 nan 0.000 0.443 515 R N -0.637 119.834 120.500 -0.048 0.000 2.148 515 R HA 0.036 5.205 4.340 1.382 0.000 0.223 515 R C 2.395 178.656 176.300 -0.065 0.000 1.088 515 R CA 0.910 56.994 56.100 -0.027 0.000 0.985 515 R CB -0.347 29.936 30.300 -0.029 0.000 0.880 515 R HN 0.514 nan 8.270 nan 0.000 0.451 516 A N 1.208 123.976 122.820 -0.087 0.000 1.898 516 A HA -0.131 5.018 4.320 1.382 0.000 0.216 516 A C 2.082 179.596 177.584 -0.117 0.000 1.181 516 A CA 1.135 53.118 52.037 -0.089 0.000 0.620 516 A CB -0.356 18.593 19.000 -0.085 0.000 0.819 516 A HN 0.143 nan 8.150 nan 0.000 0.442 517 I N -0.315 120.156 120.570 -0.164 0.000 2.179 517 I HA -0.260 4.739 4.170 1.382 0.000 0.242 517 I C 2.293 178.215 176.117 -0.325 0.000 1.088 517 I CA 1.379 62.518 61.300 -0.269 0.000 1.357 517 I CB -0.282 37.485 38.000 -0.387 0.000 1.051 517 I HN 0.292 nan 8.210 nan 0.000 0.409 518 I N 0.250 120.646 120.570 -0.290 0.000 2.226 518 I HA -0.309 4.690 4.170 1.382 0.000 0.245 518 I C 2.597 178.660 176.117 -0.091 0.000 1.100 518 I CA 1.521 62.714 61.300 -0.179 0.000 1.374 518 I CB -0.371 37.606 38.000 -0.038 0.000 1.057 518 I HN 0.287 nan 8.210 nan 0.000 0.413 519 E N 0.176 120.331 120.200 -0.075 0.000 2.106 519 E HA -0.240 4.940 4.350 1.382 0.000 0.192 519 E C 2.295 178.863 176.600 -0.052 0.000 0.984 519 E CA 1.382 57.753 56.400 -0.048 0.000 0.806 519 E CB 0.043 29.718 29.700 -0.042 0.000 0.750 519 E HN 0.342 nan 8.360 nan 0.000 0.458 520 S N 0.100 115.755 115.700 -0.074 0.000 2.368 520 S HA -0.085 5.215 4.470 1.382 0.000 0.224 520 S C 1.831 176.397 174.600 -0.057 0.000 1.029 520 S CA 0.703 58.863 58.200 -0.066 0.000 0.988 520 S CB -0.073 63.077 63.200 -0.083 0.000 0.838 520 S HN 0.220 nan 8.310 nan 0.000 0.462 521 R N 1.395 121.851 120.500 -0.073 0.000 2.307 521 R HA 0.131 5.300 4.340 1.382 0.000 0.199 521 R C 1.089 177.383 176.300 -0.009 0.000 1.000 521 R CA 0.507 56.584 56.100 -0.038 0.000 1.023 521 R CB -0.295 29.982 30.300 -0.039 0.000 0.908 521 R HN 0.591 nan 8.270 nan 0.000 0.473 522 S N 0.000 115.692 115.700 -0.014 0.000 2.498 522 S HA 0.000 5.299 4.470 1.382 0.000 0.327 522 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 522 S CB 0.000 63.203 63.200 0.005 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517