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_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 0.052 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 0.069 0.000 0.612 303 I N 3.255 123.858 120.570 0.055 0.000 2.433 303 I HA 0.709 5.722 4.170 1.405 0.000 0.292 303 I C 0.302 176.464 176.117 0.074 0.000 1.001 303 I CA -1.111 60.226 61.300 0.061 0.000 1.119 303 I CB 1.527 39.562 38.000 0.059 0.000 1.289 303 I HN 0.609 nan 8.210 nan 0.000 0.438 304 V N 2.202 122.165 119.914 0.082 0.000 2.864 304 V HA 1.054 6.017 4.120 1.405 0.000 0.314 304 V C -0.363 175.797 176.094 0.110 0.000 1.073 304 V CA -0.649 61.708 62.300 0.096 0.000 0.956 304 V CB 1.798 33.675 31.823 0.091 0.000 1.023 304 V HN 0.956 nan 8.190 nan 0.000 0.435 305 A N 4.102 126.999 122.820 0.128 0.000 2.520 305 A HA 0.968 6.131 4.320 1.405 0.000 0.298 305 A C -1.159 176.526 177.584 0.169 0.000 1.051 305 A CA -0.530 51.592 52.037 0.142 0.000 0.690 305 A CB 1.734 20.813 19.000 0.132 0.000 1.281 305 A HN 2.281 nan 8.150 nan 0.000 0.402 306 L N -1.300 120.040 121.223 0.195 0.000 2.465 306 L HA 0.777 5.960 4.340 1.405 0.000 0.257 306 L C -0.848 176.186 176.870 0.272 0.000 0.988 306 L CA -0.760 54.227 54.840 0.246 0.000 0.827 306 L CB 1.568 43.811 42.059 0.306 0.000 1.397 306 L HN 0.512 nan 8.230 nan 0.000 0.410 307 K N 1.506 122.074 120.400 0.280 0.000 2.130 307 K HA 0.675 5.838 4.320 1.405 0.000 0.268 307 K C -1.488 175.306 176.600 0.324 0.000 0.983 307 K CA -0.540 55.866 56.287 0.199 0.000 0.893 307 K CB 1.475 34.050 32.500 0.125 0.000 1.066 307 K HN 0.745 nan 8.250 nan 0.000 0.450 308 Y N -0.655 119.746 120.300 0.169 0.000 2.609 308 Y HA 0.530 5.902 4.550 1.369 0.000 0.342 308 Y C -2.988 172.963 175.900 0.085 0.000 1.058 308 Y CA -3.705 54.458 58.100 0.105 0.000 1.055 308 Y CB 0.405 38.910 38.460 0.075 0.000 1.292 308 Y HN 0.386 nan 8.280 nan 0.000 0.476 309 P HA 0.243 nan 4.420 nan 0.000 0.265 309 P C 0.687 178.057 177.300 0.116 0.000 1.222 309 P CA 1.950 65.117 63.100 0.111 0.000 0.767 309 P CB 0.690 32.465 31.700 0.125 0.000 0.801 310 G N 2.020 110.812 108.800 -0.013 0.000 2.213 310 G HA2 0.014 4.817 3.960 1.405 0.000 0.226 310 G HA3 0.014 4.817 3.960 1.405 0.000 0.226 310 G C 0.351 175.205 174.900 -0.077 0.000 0.992 310 G CA -0.117 45.011 45.100 0.046 0.000 0.632 310 G HN 0.947 nan 8.290 nan 0.000 0.511 311 G N -2.034 106.393 108.800 -0.623 0.000 2.474 311 G HA2 0.644 5.447 3.960 1.405 0.000 0.234 311 G HA3 0.644 5.447 3.960 1.405 0.000 0.234 311 G C -1.477 173.038 174.900 -0.643 0.000 1.204 311 G CA 0.528 45.331 45.100 -0.494 0.000 0.939 311 G HN 1.601 nan 8.290 nan 0.000 0.491 312 V N -0.938 118.837 119.914 -0.231 0.000 3.012 312 V HA 0.775 5.738 4.120 1.405 0.000 0.307 312 V C -1.371 174.887 176.094 0.273 0.000 1.166 312 V CA -0.567 61.764 62.300 0.052 0.000 0.974 312 V CB 1.867 33.735 31.823 0.075 0.000 1.040 312 V HN 1.466 nan 8.190 nan 0.000 0.428 313 V N 7.382 127.475 119.914 0.298 0.000 2.588 313 V HA 0.753 5.716 4.120 1.405 0.000 0.304 313 V C -0.648 175.550 176.094 0.173 0.000 1.042 313 V CA -0.496 61.946 62.300 0.237 0.000 0.877 313 V CB 1.774 33.732 31.823 0.225 0.000 0.996 313 V HN 1.021 nan 8.190 nan 0.000 0.425 314 M N 6.591 126.273 119.600 0.137 0.000 2.321 314 M HA 0.880 6.203 4.480 1.405 0.000 0.315 314 M C -0.805 175.547 176.300 0.087 0.000 1.052 314 M CA -0.293 55.076 55.300 0.116 0.000 0.936 314 M CB 1.730 34.401 32.600 0.119 0.000 1.639 314 M HN 0.874 nan 8.290 nan 0.000 0.433 315 A N 3.222 126.090 122.820 0.080 0.000 2.393 315 A HA 0.926 6.089 4.320 1.405 0.000 0.306 315 A C -0.692 176.926 177.584 0.057 0.000 1.050 315 A CA -0.539 51.536 52.037 0.063 0.000 0.724 315 A CB 1.627 20.668 19.000 0.068 0.000 1.248 315 A HN 0.936 nan 8.150 nan 0.000 0.424 316 G N 1.218 110.042 108.800 0.040 0.000 2.524 316 G HA2 0.574 5.378 3.960 1.405 0.000 0.310 316 G HA3 0.574 5.378 3.960 1.405 0.000 0.310 316 G C -0.791 174.130 174.900 0.034 0.000 1.279 316 G CA -0.425 44.697 45.100 0.036 0.000 0.974 316 G HN 0.857 nan 8.290 nan 0.000 0.484 317 D N -0.009 120.412 120.400 0.034 0.000 2.398 317 D HA 0.175 5.658 4.640 1.405 0.000 0.247 317 D C 0.209 176.517 176.300 0.014 0.000 1.227 317 D CA -0.529 53.487 54.000 0.026 0.000 0.980 317 D CB 1.275 42.086 40.800 0.019 0.000 1.106 317 D HN 0.231 nan 8.370 nan 0.000 0.493 318 R N -0.427 120.075 120.500 0.003 0.000 2.472 318 R HA 0.167 5.350 4.340 1.405 0.000 0.279 318 R C 0.693 176.989 176.300 -0.007 0.000 0.953 318 R CA -0.411 55.687 56.100 -0.004 0.000 1.088 318 R CB -0.154 30.136 30.300 -0.016 0.000 1.197 318 R HN 0.476 nan 8.270 nan 0.000 0.536 319 R N 1.483 121.978 120.500 -0.007 0.000 2.532 319 R HA 0.318 5.501 4.340 1.405 0.000 0.272 319 R C -0.606 175.695 176.300 0.002 0.000 1.032 319 R CA -0.042 56.053 56.100 -0.009 0.000 1.089 319 R CB 0.970 31.259 30.300 -0.017 0.000 1.098 319 R HN 0.084 nan 8.270 nan 0.000 0.526 320 S N 0.770 116.470 115.700 0.001 0.000 2.572 320 S HA 0.420 5.733 4.470 1.405 0.000 0.274 320 S C -0.995 173.605 174.600 0.001 0.000 1.150 320 S CA -0.774 57.430 58.200 0.006 0.000 0.944 320 S CB 1.814 65.022 63.200 0.012 0.000 1.071 320 S HN 0.708 nan 8.310 nan 0.000 0.479 321 T N -0.095 114.460 114.554 0.002 0.000 2.887 321 T HA 0.644 5.837 4.350 1.405 0.000 0.288 321 T C -0.835 173.866 174.700 0.002 0.000 1.021 321 T CA -0.679 61.420 62.100 -0.000 0.000 1.000 321 T CB 1.837 70.705 68.868 -0.001 0.000 1.034 321 T HN 0.747 nan 8.240 nan 0.000 0.467 322 Q N 1.183 120.983 119.800 0.000 0.000 2.523 322 Q HA 0.490 5.673 4.340 1.405 0.000 0.251 322 Q C 0.808 176.808 176.000 0.000 0.000 1.033 322 Q CA 0.234 56.038 55.803 0.001 0.000 0.746 322 Q CB 0.149 28.888 28.738 0.001 0.000 1.189 322 Q HN 1.313 nan 8.270 nan 0.000 0.508 323 G N 3.432 112.233 108.800 0.001 0.000 2.543 323 G HA2 -0.369 4.434 3.960 1.405 0.000 0.286 323 G HA3 -0.369 4.434 3.960 1.405 0.000 0.286 323 G C 0.508 175.408 174.900 -0.001 0.000 1.153 323 G CA 0.319 45.420 45.100 0.001 0.000 0.968 323 G HN 0.606 nan 8.290 nan 0.000 0.544 324 N N 0.946 119.645 118.700 -0.002 0.000 2.373 324 N HA 0.200 5.783 4.740 1.405 0.000 0.181 324 N C 1.026 176.532 175.510 -0.007 0.000 1.082 324 N CA 0.415 53.463 53.050 -0.005 0.000 0.885 324 N CB -0.016 38.467 38.487 -0.005 0.000 0.977 324 N HN 0.547 nan 8.380 nan 0.000 0.462 325 M N 0.873 120.469 119.600 -0.006 0.000 2.185 325 M HA 0.253 5.576 4.480 1.405 0.000 0.357 325 M C 0.047 176.343 176.300 -0.008 0.000 1.260 325 M CA -0.158 55.138 55.300 -0.007 0.000 1.124 325 M CB 1.428 34.025 32.600 -0.005 0.000 1.600 325 M HN -0.191 nan 8.290 nan 0.000 0.467 326 I N 2.597 123.160 120.570 -0.011 0.000 2.421 326 I HA -0.024 4.989 4.170 1.405 0.000 0.291 326 I C 1.096 177.208 176.117 -0.009 0.000 1.089 326 I CA 0.120 61.413 61.300 -0.012 0.000 1.354 326 I CB 0.697 38.686 38.000 -0.018 0.000 1.413 326 I HN 0.845 nan 8.210 nan 0.000 0.513 327 S N 3.529 119.226 115.700 -0.005 0.000 2.511 327 S HA 0.310 5.623 4.470 1.405 0.000 0.214 327 S C 0.652 175.252 174.600 -0.001 0.000 0.997 327 S CA -0.052 58.147 58.200 -0.002 0.000 0.908 327 S CB 0.565 63.766 63.200 0.001 0.000 0.803 327 S HN 0.695 nan 8.310 nan 0.000 0.504 328 G N 0.147 108.945 108.800 -0.003 0.000 2.733 328 G HA2 0.601 5.404 3.960 1.405 0.000 0.297 328 G HA3 0.601 5.404 3.960 1.405 0.000 0.297 328 G C -0.364 174.530 174.900 -0.009 0.000 1.422 328 G CA -0.955 44.145 45.100 -0.001 0.000 0.942 328 G HN 0.113 nan 8.290 nan 0.000 0.510 329 R N -0.117 120.375 120.500 -0.013 0.000 2.521 329 R HA 0.201 5.384 4.340 1.405 0.000 0.289 329 R C -0.298 175.987 176.300 -0.026 0.000 0.936 329 R CA -0.038 56.045 56.100 -0.027 0.000 1.089 329 R CB 1.247 31.525 30.300 -0.037 0.000 1.348 329 R HN 0.543 nan 8.270 nan 0.000 0.536 330 D N 0.989 121.384 120.400 -0.008 0.000 2.563 330 D HA 0.082 5.565 4.640 1.405 0.000 0.237 330 D C -0.096 176.213 176.300 0.015 0.000 1.282 330 D CA -0.034 53.966 54.000 -0.000 0.000 0.816 330 D CB 1.230 42.035 40.800 0.007 0.000 1.066 330 D HN -0.149 nan 8.370 nan 0.000 0.501 331 V N 1.819 121.744 119.914 0.018 0.000 2.493 331 V HA -0.039 4.924 4.120 1.405 0.000 0.292 331 V C 0.864 176.975 176.094 0.029 0.000 1.016 331 V CA 0.201 62.523 62.300 0.036 0.000 1.097 331 V CB 0.313 32.157 31.823 0.035 0.000 0.947 331 V HN 0.083 nan 8.190 nan 0.000 0.479 332 R N 4.576 125.103 120.500 0.045 0.000 2.221 332 R HA 0.318 5.501 4.340 1.405 0.000 0.327 332 R C 0.669 176.970 176.300 0.001 0.000 1.033 332 R CA -0.342 55.735 56.100 -0.039 0.000 0.887 332 R CB 0.528 30.779 30.300 -0.081 0.000 1.057 332 R HN 0.702 nan 8.270 nan 0.000 0.455 333 K N 2.338 122.707 120.400 -0.053 0.000 2.391 333 K HA 0.160 5.323 4.320 1.405 0.000 0.197 333 K C -0.345 176.275 176.600 0.032 0.000 1.087 333 K CA 0.080 56.398 56.287 0.051 0.000 1.012 333 K CB 1.251 33.779 32.500 0.047 0.000 0.925 333 K HN 0.256 nan 8.250 nan 0.000 0.547 334 V N 2.069 121.884 119.914 -0.166 0.000 2.384 334 V HA 0.325 5.288 4.120 1.405 0.000 0.287 334 V C -1.144 174.740 176.094 -0.349 0.000 1.020 334 V CA -0.733 61.502 62.300 -0.108 0.000 0.850 334 V CB 0.537 32.330 31.823 -0.050 0.000 0.987 334 V HN 0.057 nan 8.190 nan 0.000 0.436 335 Y N 3.487 123.849 120.300 0.103 0.000 2.442 335 Y HA 0.559 5.954 4.550 1.408 0.000 0.344 335 Y C 0.265 176.233 175.900 0.113 0.000 0.976 335 Y CA -0.835 57.325 58.100 0.100 0.000 1.040 335 Y CB 1.868 40.390 38.460 0.104 0.000 1.228 335 Y HN 0.463 nan 8.280 nan 0.000 0.451 336 I N 2.761 123.473 120.570 0.236 0.000 2.598 336 I HA -0.011 5.002 4.170 1.405 0.000 0.284 336 I C 0.895 177.122 176.117 0.184 0.000 1.140 336 I CA 0.635 62.038 61.300 0.171 0.000 1.420 336 I CB 0.947 39.010 38.000 0.104 0.000 1.387 336 I HN 0.867 nan 8.210 nan 0.000 0.553 337 T N 0.206 114.864 114.554 0.174 0.000 2.990 337 T HA 0.141 5.335 4.350 1.405 0.000 0.249 337 T C 0.113 174.828 174.700 0.024 0.000 1.039 337 T CA -0.163 62.014 62.100 0.127 0.000 1.036 337 T CB 0.145 69.160 68.868 0.245 0.000 0.994 337 T HN 0.752 nan 8.240 nan 0.000 0.489 338 D N -0.201 120.227 120.400 0.047 0.000 2.779 338 D HA 0.141 5.624 4.640 1.405 0.000 0.331 338 D C -0.692 175.612 176.300 0.006 0.000 1.331 338 D CA -0.448 53.564 54.000 0.019 0.000 0.866 338 D CB 0.501 41.306 40.800 0.010 0.000 1.409 338 D HN -0.235 nan 8.370 nan 0.000 0.486 339 D N -0.961 119.416 120.400 -0.038 0.000 2.221 339 D HA -0.095 5.388 4.640 1.405 0.000 0.204 339 D C 0.424 176.435 176.300 -0.482 0.000 0.982 339 D CA 1.487 55.332 54.000 -0.258 0.000 0.857 339 D CB -0.105 40.517 40.800 -0.296 0.000 0.934 339 D HN 0.383 nan 8.370 nan 0.000 0.475 340 Y N -1.017 119.336 120.300 0.089 0.000 2.641 340 Y HA 0.193 5.584 4.550 1.402 0.000 0.248 340 Y C 0.400 176.410 175.900 0.183 0.000 1.170 340 Y CA -0.348 57.828 58.100 0.127 0.000 1.201 340 Y CB 0.829 39.376 38.460 0.146 0.000 1.232 340 Y HN -0.184 nan 8.280 nan 0.000 0.537 341 T N -1.646 113.069 114.554 0.268 0.000 2.883 341 T HA 0.911 6.104 4.350 1.405 0.000 0.301 341 T C -0.820 174.028 174.700 0.247 0.000 1.158 341 T CA -0.874 61.408 62.100 0.303 0.000 1.007 341 T CB 2.269 71.360 68.868 0.372 0.000 1.186 341 T HN 0.052 nan 8.240 nan 0.000 0.499 342 A N 1.450 124.432 122.820 0.270 0.000 2.520 342 A HA 0.879 6.042 4.320 1.405 0.000 0.298 342 A C -0.074 177.672 177.584 0.269 0.000 1.051 342 A CA -0.776 51.408 52.037 0.246 0.000 0.690 342 A CB 1.523 20.632 19.000 0.181 0.000 1.281 342 A HN 1.487 nan 8.150 nan 0.000 0.402 343 T N -0.825 113.900 114.554 0.285 0.000 2.885 343 T HA 0.816 6.009 4.350 1.405 0.000 0.285 343 T C 0.026 174.855 174.700 0.215 0.000 1.019 343 T CA -0.210 62.042 62.100 0.254 0.000 1.010 343 T CB 1.894 70.943 68.868 0.301 0.000 1.022 343 T HN 1.727 nan 8.240 nan 0.000 0.466 344 G N 1.653 110.540 108.800 0.146 0.000 2.707 344 G HA2 0.650 5.453 3.960 1.405 0.000 0.299 344 G HA3 0.650 5.453 3.960 1.405 0.000 0.299 344 G C -1.147 173.781 174.900 0.046 0.000 1.442 344 G CA -0.851 44.312 45.100 0.107 0.000 1.009 344 G HN 0.879 nan 8.290 nan 0.000 0.515 345 I N 1.762 122.354 120.570 0.037 0.000 2.436 345 I HA 0.407 5.421 4.170 1.405 0.000 0.289 345 I C 0.527 176.643 176.117 -0.002 0.000 1.010 345 I CA -1.105 60.173 61.300 -0.036 0.000 1.098 345 I CB 2.423 40.362 38.000 -0.100 0.000 1.266 345 I HN 0.575 nan 8.210 nan 0.000 0.434 346 A N 5.370 128.183 122.820 -0.012 0.000 3.091 346 A HA 0.669 5.832 4.320 1.405 0.000 0.264 346 A C 0.448 178.030 177.584 -0.003 0.000 1.673 346 A CA 0.025 52.065 52.037 0.005 0.000 1.362 346 A CB -0.760 18.246 19.000 0.011 0.000 1.137 346 A HN 0.945 nan 8.150 nan 0.000 0.617 347 G N -0.425 108.377 108.800 0.004 0.000 2.947 347 G HA2 0.584 5.387 3.960 1.405 0.000 0.293 347 G HA3 0.584 5.387 3.960 1.405 0.000 0.293 347 G C 0.063 174.977 174.900 0.023 0.000 1.243 347 G CA 0.240 45.342 45.100 0.005 0.000 0.802 347 G HN 0.711 nan 8.290 nan 0.000 0.560 348 T N -1.667 112.901 114.554 0.024 0.000 2.802 348 T HA 0.443 5.636 4.350 1.405 0.000 0.305 348 T C 1.822 176.557 174.700 0.058 0.000 1.053 348 T CA 0.854 62.975 62.100 0.034 0.000 1.058 348 T CB 1.231 70.115 68.868 0.027 0.000 0.988 348 T HN 1.368 nan 8.240 nan 0.000 0.539 349 A N 1.573 124.432 122.820 0.065 0.000 1.940 349 A HA 0.102 5.265 4.320 1.405 0.000 0.219 349 A C 2.652 180.291 177.584 0.091 0.000 1.176 349 A CA 2.019 54.114 52.037 0.098 0.000 0.631 349 A CB -1.534 17.516 19.000 0.084 0.000 0.814 349 A HN 1.258 nan 8.150 nan 0.000 0.446 350 A N -0.783 122.070 122.820 0.056 0.000 1.872 350 A HA 0.064 5.228 4.320 1.405 0.000 0.214 350 A C 2.224 179.833 177.584 0.043 0.000 1.187 350 A CA 1.602 53.661 52.037 0.037 0.000 0.614 350 A CB -0.899 18.116 19.000 0.026 0.000 0.826 350 A HN 0.377 nan 8.150 nan 0.000 0.442 351 V N -0.001 119.942 119.914 0.050 0.000 2.343 351 V HA -0.255 4.708 4.120 1.405 0.000 0.247 351 V C 3.046 179.196 176.094 0.092 0.000 1.051 351 V CA 1.981 64.316 62.300 0.059 0.000 1.036 351 V CB -1.164 30.674 31.823 0.026 0.000 0.654 351 V HN 0.607 nan 8.190 nan 0.000 0.451 352 A N -0.863 122.018 122.820 0.102 0.000 1.930 352 A HA -0.151 5.012 4.320 1.405 0.000 0.217 352 A C 2.412 180.073 177.584 0.129 0.000 1.175 352 A CA 2.036 54.176 52.037 0.172 0.000 0.627 352 A CB -0.553 18.592 19.000 0.241 0.000 0.815 352 A HN 0.345 nan 8.150 nan 0.000 0.443 353 V N -0.470 119.431 119.914 -0.021 0.000 2.649 353 V HA -0.062 4.901 4.120 1.405 0.000 0.248 353 V C 2.238 178.209 176.094 -0.205 0.000 1.054 353 V CA 1.816 63.891 62.300 -0.374 0.000 1.073 353 V CB -0.377 31.215 31.823 -0.384 0.000 0.699 353 V HN 0.495 nan 8.190 nan 0.000 0.463 354 E N -0.349 119.818 120.200 -0.055 0.000 2.106 354 E HA -0.175 5.018 4.350 1.405 0.000 0.192 354 E C 1.893 178.494 176.600 0.001 0.000 0.984 354 E CA 1.388 57.772 56.400 -0.026 0.000 0.806 354 E CB -0.322 29.382 29.700 0.007 0.000 0.750 354 E HN 0.693 nan 8.360 nan 0.000 0.458 355 F N 1.408 121.322 119.950 -0.060 0.000 2.084 355 F HA -0.109 5.261 4.527 1.406 0.000 0.296 355 F C 2.297 178.097 175.800 -0.000 0.000 1.111 355 F CA 1.468 59.443 58.000 -0.040 0.000 1.224 355 F CB -0.261 38.709 39.000 -0.050 0.000 0.991 355 F HN -0.008 nan 8.300 nan 0.000 0.471 356 A N 0.341 123.263 122.820 0.171 0.000 1.940 356 A HA -0.246 4.917 4.320 1.405 0.000 0.219 356 A C 2.304 179.892 177.584 0.008 0.000 1.176 356 A CA 1.929 54.049 52.037 0.137 0.000 0.631 356 A CB -0.877 18.180 19.000 0.094 0.000 0.814 356 A HN 0.483 nan 8.150 nan 0.000 0.446 357 R N -1.039 119.407 120.500 -0.090 0.000 2.075 357 R HA -0.081 5.102 4.340 1.405 0.000 0.232 357 R C 2.033 178.278 176.300 -0.091 0.000 1.126 357 R CA 1.543 57.584 56.100 -0.097 0.000 0.963 357 R CB -0.364 29.867 30.300 -0.116 0.000 0.858 357 R HN 0.422 nan 8.270 nan 0.000 0.435 358 L N 0.051 121.199 121.223 -0.125 0.000 2.093 358 L HA -0.148 5.035 4.340 1.405 0.000 0.208 358 L C 1.960 178.756 176.870 -0.123 0.000 1.085 358 L CA 1.680 56.431 54.840 -0.149 0.000 0.755 358 L CB -0.811 41.124 42.059 -0.207 0.000 0.904 358 L HN 0.223 nan 8.230 nan 0.000 0.435 359 Y N 0.219 120.335 120.300 -0.306 0.000 2.200 359 Y HA -0.119 5.274 4.550 1.404 0.000 0.290 359 Y C 2.374 178.206 175.900 -0.112 0.000 1.137 359 Y CA 1.370 59.322 58.100 -0.247 0.000 1.163 359 Y CB -0.658 37.641 38.460 -0.268 0.000 0.988 359 Y HN 0.236 nan 8.280 nan 0.000 0.518 360 A N -0.969 121.776 122.820 -0.125 0.000 1.969 360 A HA -0.092 5.071 4.320 1.405 0.000 0.218 360 A C 2.372 179.879 177.584 -0.128 0.000 1.169 360 A CA 1.708 53.650 52.037 -0.158 0.000 0.635 360 A CB -1.186 17.781 19.000 -0.054 0.000 0.810 360 A HN 0.306 nan 8.150 nan 0.000 0.445 361 V N -0.110 119.745 119.914 -0.099 0.000 2.307 361 V HA -0.258 4.705 4.120 1.405 0.000 0.245 361 V C 2.528 178.586 176.094 -0.061 0.000 1.045 361 V CA 2.357 64.615 62.300 -0.070 0.000 1.024 361 V CB -0.643 31.130 31.823 -0.083 0.000 0.651 361 V HN 0.796 nan 8.190 nan 0.000 0.449 362 E N 0.120 120.258 120.200 -0.103 0.000 2.118 362 E HA -0.213 4.981 4.350 1.405 0.000 0.195 362 E C 2.141 178.724 176.600 -0.028 0.000 0.992 362 E CA 1.435 57.797 56.400 -0.064 0.000 0.804 362 E CB -0.187 29.471 29.700 -0.069 0.000 0.741 362 E HN 0.572 nan 8.360 nan 0.000 0.458 363 L N 0.278 121.397 121.223 -0.173 0.000 2.056 363 L HA -0.133 5.050 4.340 1.405 0.000 0.207 363 L C 2.678 179.555 176.870 0.011 0.000 1.078 363 L CA 1.578 56.331 54.840 -0.145 0.000 0.749 363 L CB -0.406 41.473 42.059 -0.300 0.000 0.901 363 L HN 0.256 nan 8.230 nan 0.000 0.433 364 E N -0.687 119.518 120.200 0.008 0.000 2.208 364 E HA -0.248 4.945 4.350 1.405 0.000 0.193 364 E C 2.070 178.728 176.600 0.097 0.000 0.988 364 E CA 0.631 57.059 56.400 0.047 0.000 0.828 364 E CB 0.121 29.834 29.700 0.020 0.000 0.763 364 E HN 0.457 nan 8.360 nan 0.000 0.478 365 H N -1.012 118.064 119.070 0.009 0.000 2.389 365 H HA -0.168 5.231 4.556 1.405 0.000 0.299 365 H C 1.721 177.069 175.328 0.034 0.000 1.081 365 H CA 2.016 58.071 56.048 0.011 0.000 1.345 365 H CB -0.180 29.586 29.762 0.007 0.000 1.393 365 H HN 0.278 nan 8.280 nan 0.000 0.520 366 Y N 0.938 121.258 120.300 0.033 0.000 2.200 366 Y HA -0.123 5.270 4.550 1.406 0.000 0.290 366 Y C 2.626 178.494 175.900 -0.052 0.000 1.137 366 Y CA 1.875 59.958 58.100 -0.029 0.000 1.163 366 Y CB -0.120 38.340 38.460 0.001 0.000 0.988 366 Y HN 0.340 nan 8.280 nan 0.000 0.518 367 E N 0.273 120.554 120.200 0.136 0.000 2.118 367 E HA -0.242 4.951 4.350 1.405 0.000 0.195 367 E C 1.928 178.491 176.600 -0.061 0.000 0.992 367 E CA 1.506 57.942 56.400 0.061 0.000 0.804 367 E CB -0.017 29.741 29.700 0.096 0.000 0.741 367 E HN 0.509 nan 8.360 nan 0.000 0.458 368 K N -0.067 120.282 120.400 -0.084 0.000 2.167 368 K HA -0.036 5.127 4.320 1.405 0.000 0.203 368 K C 2.255 178.749 176.600 -0.177 0.000 1.052 368 K CA 0.597 56.820 56.287 -0.107 0.000 0.956 368 K CB 0.068 32.517 32.500 -0.086 0.000 0.735 368 K HN 0.184 nan 8.250 nan 0.000 0.451 369 L N 0.901 121.956 121.223 -0.281 0.000 2.072 369 L HA -0.125 5.059 4.340 1.405 0.000 0.205 369 L C 1.831 178.516 176.870 -0.308 0.000 1.079 369 L CA 1.044 55.693 54.840 -0.319 0.000 0.752 369 L CB -0.015 41.794 42.059 -0.416 0.000 0.906 369 L HN 0.121 nan 8.230 nan 0.000 0.436 370 E N -0.665 119.280 120.200 -0.425 0.000 2.472 370 E HA 0.111 5.304 4.350 1.405 0.000 0.196 370 E C 1.510 177.987 176.600 -0.205 0.000 1.033 370 E CA 0.775 56.945 56.400 -0.383 0.000 0.886 370 E CB 0.718 29.994 29.700 -0.707 0.000 0.944 370 E HN 0.435 nan 8.360 nan 0.000 0.492 371 G N 0.911 109.621 108.800 -0.151 0.000 2.176 371 G HA2 -0.262 4.541 3.960 1.405 0.000 0.253 371 G HA3 -0.262 4.541 3.960 1.405 0.000 0.253 371 G C 0.195 175.089 174.900 -0.010 0.000 0.979 371 G CA 0.500 45.561 45.100 -0.065 0.000 0.641 371 G HN 0.282 nan 8.290 nan 0.000 0.530 372 V N 0.525 120.450 119.914 0.017 0.000 3.120 372 V HA 0.739 5.702 4.120 1.405 0.000 0.303 372 V C -2.394 173.828 176.094 0.213 0.000 1.238 372 V CA -1.599 60.763 62.300 0.104 0.000 1.008 372 V CB 2.474 34.355 31.823 0.097 0.000 1.064 372 V HN 0.044 nan 8.190 nan 0.000 0.434 373 P HA 0.359 nan 4.420 nan 0.000 0.274 373 P C -0.643 176.785 177.300 0.213 0.000 1.256 373 P CA -0.233 63.010 63.100 0.237 0.000 0.795 373 P CB 0.494 32.300 31.700 0.176 0.000 1.038 374 L N 0.299 121.522 121.223 -0.002 0.000 2.464 374 L HA 0.188 5.371 4.340 1.405 0.000 0.264 374 L C 1.302 178.149 176.870 -0.038 0.000 1.199 374 L CA -0.100 54.591 54.840 -0.247 0.000 0.818 374 L CB -0.008 41.771 42.059 -0.467 0.000 1.102 374 L HN 0.482 nan 8.230 nan 0.000 0.473 375 T N -1.809 112.727 114.554 -0.030 0.000 2.766 375 T HA 0.003 5.196 4.350 1.405 0.000 0.295 375 T C 0.932 175.653 174.700 0.034 0.000 1.024 375 T CA -0.265 61.879 62.100 0.074 0.000 1.018 375 T CB 0.387 69.285 68.868 0.050 0.000 1.002 375 T HN 0.421 nan 8.240 nan 0.000 0.532 376 F N 1.486 121.431 119.950 -0.008 0.000 2.120 376 F HA -0.029 5.343 4.527 1.408 0.000 0.300 376 F C 2.598 178.355 175.800 -0.071 0.000 1.095 376 F CA 1.710 59.691 58.000 -0.032 0.000 1.249 376 F CB -1.042 37.934 39.000 -0.041 0.000 0.995 376 F HN 0.760 nan 8.300 nan 0.000 0.480 377 A N -0.072 122.661 122.820 -0.146 0.000 1.933 377 A HA -0.041 5.122 4.320 1.405 0.000 0.218 377 A C 2.511 179.906 177.584 -0.315 0.000 1.175 377 A CA 1.573 53.460 52.037 -0.251 0.000 0.628 377 A CB -1.740 17.195 19.000 -0.108 0.000 0.814 377 A HN 0.475 nan 8.150 nan 0.000 0.444 378 G N -0.395 108.263 108.800 -0.236 0.000 2.432 378 G HA2 -0.199 4.604 3.960 1.405 0.000 0.219 378 G HA3 -0.199 4.604 3.960 1.405 0.000 0.219 378 G C 1.659 176.397 174.900 -0.271 0.000 1.135 378 G CA 1.047 45.998 45.100 -0.248 0.000 0.767 378 G HN 0.583 nan 8.290 nan 0.000 0.550 379 K N -0.109 120.108 120.400 -0.306 0.000 2.057 379 K HA 0.092 5.255 4.320 1.405 0.000 0.206 379 K C 2.404 178.892 176.600 -0.186 0.000 1.050 379 K CA 0.789 56.948 56.287 -0.213 0.000 0.935 379 K CB -0.206 32.148 32.500 -0.243 0.000 0.715 379 K HN 0.309 nan 8.250 nan 0.000 0.439 380 I N 1.518 121.810 120.570 -0.464 0.000 2.226 380 I HA -0.301 4.712 4.170 1.405 0.000 0.245 380 I C 2.258 178.165 176.117 -0.350 0.000 1.100 380 I CA 1.066 62.096 61.300 -0.450 0.000 1.374 380 I CB -0.381 37.173 38.000 -0.743 0.000 1.057 380 I HN 0.208 nan 8.210 nan 0.000 0.413 381 N N 1.037 119.521 118.700 -0.359 0.000 2.084 381 N HA -0.173 5.411 4.740 1.405 0.000 0.190 381 N C 1.985 177.435 175.510 -0.099 0.000 1.030 381 N CA 1.411 54.317 53.050 -0.240 0.000 0.849 381 N CB -0.008 38.360 38.487 -0.198 0.000 1.012 381 N HN 0.071 nan 8.380 nan 0.000 0.423 382 R N 0.041 120.500 120.500 -0.067 0.000 2.081 382 R HA -0.097 5.086 4.340 1.405 0.000 0.235 382 R C 2.004 178.327 176.300 0.038 0.000 1.131 382 R CA 0.638 56.746 56.100 0.013 0.000 0.960 382 R CB -1.136 29.191 30.300 0.046 0.000 0.856 382 R HN 0.318 nan 8.270 nan 0.000 0.436 383 L N 0.876 122.110 121.223 0.017 0.000 2.017 383 L HA -0.082 5.101 4.340 1.405 0.000 0.208 383 L C 2.281 179.083 176.870 -0.112 0.000 1.073 383 L CA 2.023 56.742 54.840 -0.203 0.000 0.745 383 L CB -0.791 41.063 42.059 -0.341 0.000 0.894 383 L HN 0.145 nan 8.230 nan 0.000 0.432 384 A N -0.566 122.292 122.820 0.063 0.000 1.933 384 A HA -0.183 4.980 4.320 1.405 0.000 0.218 384 A C 2.277 179.928 177.584 0.112 0.000 1.175 384 A CA 2.040 54.219 52.037 0.237 0.000 0.628 384 A CB -0.849 18.333 19.000 0.302 0.000 0.814 384 A HN 0.510 nan 8.150 nan 0.000 0.444 385 I N -1.136 119.463 120.570 0.049 0.000 2.315 385 I HA -0.252 4.761 4.170 1.405 0.000 0.248 385 I C 2.688 178.810 176.117 0.009 0.000 1.117 385 I CA 1.651 62.972 61.300 0.035 0.000 1.404 385 I CB -0.182 37.829 38.000 0.020 0.000 1.071 385 I HN 0.466 nan 8.210 nan 0.000 0.419 386 M N 0.267 119.851 119.600 -0.027 0.000 2.132 386 M HA -0.166 5.157 4.480 1.405 0.000 0.263 386 M C 2.270 178.577 176.300 0.013 0.000 1.065 386 M CA 1.711 56.978 55.300 -0.055 0.000 1.122 386 M CB 0.071 32.566 32.600 -0.176 0.000 1.365 386 M HN 0.012 nan 8.290 nan 0.000 0.411 387 V N 0.678 120.589 119.914 -0.004 0.000 2.343 387 V HA -0.264 4.699 4.120 1.405 0.000 0.247 387 V C 2.310 178.408 176.094 0.006 0.000 1.051 387 V CA 1.934 64.209 62.300 -0.042 0.000 1.036 387 V CB -0.851 30.752 31.823 -0.367 0.000 0.654 387 V HN 0.494 nan 8.190 nan 0.000 0.451 388 R N 0.094 120.617 120.500 0.039 0.000 2.148 388 R HA -0.047 5.136 4.340 1.405 0.000 0.227 388 R C 2.364 178.688 176.300 0.039 0.000 1.103 388 R CA 1.182 57.316 56.100 0.057 0.000 0.983 388 R CB -0.597 29.754 30.300 0.085 0.000 0.874 388 R HN 0.588 nan 8.270 nan 0.000 0.451 389 G N 0.288 109.106 108.800 0.030 0.000 2.484 389 G HA2 -0.192 4.611 3.960 1.405 0.000 0.218 389 G HA3 -0.192 4.611 3.960 1.405 0.000 0.218 389 G C 1.050 175.963 174.900 0.021 0.000 1.130 389 G CA 0.340 45.453 45.100 0.020 0.000 0.784 389 G HN 0.246 nan 8.290 nan 0.000 0.543 390 N N -0.253 118.466 118.700 0.032 0.000 2.405 390 N HA 0.153 5.736 4.740 1.405 0.000 0.175 390 N C 1.867 177.392 175.510 0.024 0.000 1.051 390 N CA 0.196 53.268 53.050 0.037 0.000 0.899 390 N CB 0.129 38.661 38.487 0.075 0.000 1.000 390 N HN 0.248 nan 8.380 nan 0.000 0.451 391 L N -0.973 120.262 121.223 0.021 0.000 2.529 391 L HA 0.414 5.597 4.340 1.405 0.000 0.223 391 L C 0.692 177.573 176.870 0.017 0.000 1.113 391 L CA -0.175 54.674 54.840 0.016 0.000 0.861 391 L CB -0.017 42.053 42.059 0.018 0.000 1.012 391 L HN 0.041 nan 8.230 nan 0.000 0.461 400 A N 1.076 123.863 122.820 -0.056 0.000 2.425 400 A HA 0.661 5.824 4.320 1.405 0.000 0.249 400 A C -0.302 177.195 177.584 -0.146 0.000 1.084 400 A CA 0.154 52.145 52.037 -0.076 0.000 0.781 400 A CB 0.046 19.008 19.000 -0.064 0.000 1.019 400 A HN 0.180 nan 8.150 nan 0.000 0.490 401 L N 3.221 124.371 121.223 -0.121 0.000 2.325 401 L HA 0.467 5.650 4.340 1.405 0.000 0.278 401 L C -2.226 174.548 176.870 -0.161 0.000 1.023 401 L CA -1.973 52.774 54.840 -0.155 0.000 0.811 401 L CB 1.665 43.720 42.059 -0.006 0.000 1.249 401 L HN 0.443 nan 8.230 nan 0.000 0.431 402 P HA 0.256 nan 4.420 nan 0.000 0.274 402 P C -1.212 176.158 177.300 0.117 0.000 1.231 402 P CA -0.452 62.534 63.100 -0.190 0.000 0.790 402 P CB 0.879 32.318 31.700 -0.435 0.000 0.951 403 L N 3.155 124.442 121.223 0.107 0.000 2.349 403 L HA 0.546 5.729 4.340 1.405 0.000 0.278 403 L C -1.307 175.671 176.870 0.180 0.000 0.996 403 L CA -0.731 54.205 54.840 0.160 0.000 0.825 403 L CB 1.212 43.340 42.059 0.115 0.000 1.243 403 L HN 0.186 nan 8.230 nan 0.000 0.412 404 L N 5.099 126.460 121.223 0.230 0.000 2.322 404 L HA 0.929 6.112 4.340 1.405 0.000 0.281 404 L C -0.580 176.445 176.870 0.259 0.000 1.014 404 L CA -0.037 54.954 54.840 0.253 0.000 0.815 404 L CB 1.564 43.792 42.059 0.282 0.000 1.247 404 L HN 0.749 nan 8.230 nan 0.000 0.421 405 A N 3.319 126.293 122.820 0.256 0.000 2.330 405 A HA 0.950 6.113 4.320 1.405 0.000 0.327 405 A C -0.202 177.547 177.584 0.275 0.000 1.155 405 A CA 0.144 52.317 52.037 0.226 0.000 0.803 405 A CB 1.226 20.337 19.000 0.185 0.000 1.208 405 A HN 0.994 nan 8.150 nan 0.000 0.477 406 G N -0.672 108.251 108.800 0.204 0.000 2.660 406 G HA2 0.535 5.338 3.960 1.405 0.000 0.290 406 G HA3 0.535 5.338 3.960 1.405 0.000 0.290 406 G C -2.137 172.762 174.900 -0.001 0.000 1.432 406 G CA -0.395 44.820 45.100 0.192 0.000 0.807 406 G HN 0.926 nan 8.290 nan 0.000 0.485 407 Y N 0.787 121.026 120.300 -0.102 0.000 2.346 407 Y HA 0.505 5.893 4.550 1.398 0.000 0.332 407 Y C -1.122 174.592 175.900 -0.310 0.000 0.985 407 Y CA -0.912 57.082 58.100 -0.176 0.000 1.112 407 Y CB 2.260 40.740 38.460 0.034 0.000 1.170 407 Y HN 0.472 nan 8.280 nan 0.000 0.447 408 D N 5.659 125.626 120.400 -0.721 0.000 2.365 408 D HA 0.073 5.556 4.640 1.405 0.000 0.237 408 D C 0.599 176.557 176.300 -0.570 0.000 1.190 408 D CA 0.127 53.801 54.000 -0.543 0.000 0.867 408 D CB 1.070 41.579 40.800 -0.485 0.000 1.050 408 D HN 0.737 nan 8.370 nan 0.000 0.491 409 I N 3.677 123.917 120.570 -0.550 0.000 3.001 409 I HA -0.108 4.905 4.170 1.405 0.000 0.268 409 I C 1.149 176.970 176.117 -0.493 0.000 1.267 409 I CA 1.207 62.171 61.300 -0.560 0.000 1.472 409 I CB -0.208 37.290 38.000 -0.836 0.000 1.089 409 I HN 0.478 nan 8.210 nan 0.000 0.468 410 H N -0.335 118.647 119.070 -0.147 0.000 2.575 410 H HA 0.476 5.876 4.556 1.406 0.000 0.267 410 H C 1.097 176.364 175.328 -0.101 0.000 0.966 410 H CA 0.153 56.146 56.048 -0.092 0.000 1.165 410 H CB 0.066 29.797 29.762 -0.052 0.000 1.433 410 H HN 0.270 nan 8.280 nan 0.000 0.544 411 A N 1.120 123.876 122.820 -0.105 0.000 2.477 411 A HA 0.087 5.250 4.320 1.405 0.000 0.246 411 A C 1.654 179.187 177.584 -0.086 0.000 1.078 411 A CA 0.264 52.229 52.037 -0.119 0.000 0.770 411 A CB 0.215 19.074 19.000 -0.236 0.000 1.011 411 A HN 0.524 nan 8.150 nan 0.000 0.494 412 S N 1.233 116.903 115.700 -0.051 0.000 2.382 412 S HA -0.136 5.177 4.470 1.405 0.000 0.228 412 S C 0.587 175.164 174.600 -0.038 0.000 1.027 412 S CA 1.390 59.571 58.200 -0.031 0.000 0.991 412 S CB -0.236 62.953 63.200 -0.018 0.000 0.823 412 S HN 0.763 nan 8.310 nan 0.000 0.469 413 D N 2.488 122.853 120.400 -0.058 0.000 2.467 413 D HA 0.419 5.902 4.640 1.405 0.000 0.220 413 D C -2.021 174.233 176.300 -0.077 0.000 1.103 413 D CA -2.707 51.262 54.000 -0.050 0.000 0.886 413 D CB 1.504 42.278 40.800 -0.044 0.000 1.025 413 D HN -0.007 nan 8.370 nan 0.000 0.514 414 P HA -0.158 nan 4.420 nan 0.000 0.217 414 P C 1.242 178.563 177.300 0.034 0.000 1.148 414 P CA 0.921 64.026 63.100 0.008 0.000 0.828 414 P CB 0.343 32.092 31.700 0.082 0.000 0.783 415 Q N -0.594 119.215 119.800 0.016 0.000 2.291 415 Q HA -0.047 5.136 4.340 1.405 0.000 0.205 415 Q C 1.497 177.480 176.000 -0.027 0.000 0.970 415 Q CA 1.679 57.493 55.803 0.019 0.000 0.876 415 Q CB -0.530 28.221 28.738 0.021 0.000 0.935 415 Q HN 0.383 nan 8.270 nan 0.000 0.455 416 S N -1.981 113.674 115.700 -0.075 0.000 2.754 416 S HA 0.462 5.775 4.470 1.405 0.000 0.247 416 S C 1.258 175.733 174.600 -0.209 0.000 1.031 416 S CA 0.131 58.269 58.200 -0.105 0.000 1.014 416 S CB 0.735 63.896 63.200 -0.065 0.000 0.918 416 S HN 0.209 nan 8.310 nan 0.000 0.519 417 A N 1.319 123.930 122.820 -0.348 0.000 2.209 417 A HA 0.479 5.642 4.320 1.405 0.000 0.212 417 A C 1.364 178.521 177.584 -0.712 0.000 1.158 417 A CA 0.420 52.053 52.037 -0.673 0.000 0.742 417 A CB -0.981 17.315 19.000 -1.173 0.000 0.790 417 A HN 0.706 nan 8.150 nan 0.000 0.472 418 G N 0.030 108.604 108.800 -0.377 0.000 2.441 418 G HA2 0.450 5.253 3.960 1.405 0.000 0.243 418 G HA3 0.450 5.253 3.960 1.405 0.000 0.243 418 G C -0.114 174.647 174.900 -0.232 0.000 1.281 418 G CA -0.403 44.577 45.100 -0.200 0.000 0.854 418 G HN 0.272 nan 8.290 nan 0.000 0.560 419 R N 1.158 121.525 120.500 -0.221 0.000 2.621 419 R HA 0.441 5.624 4.340 1.405 0.000 0.284 419 R C -1.016 175.290 176.300 0.009 0.000 0.998 419 R CA -0.730 55.255 56.100 -0.192 0.000 0.895 419 R CB 2.226 32.182 30.300 -0.573 0.000 1.195 419 R HN 0.476 nan 8.270 nan 0.000 0.450 420 I N 2.210 122.819 120.570 0.065 0.000 2.447 420 I HA 0.395 5.408 4.170 1.405 0.000 0.287 420 I C -0.522 175.676 176.117 0.136 0.000 1.023 420 I CA -1.041 60.326 61.300 0.112 0.000 1.083 420 I CB 2.305 40.347 38.000 0.069 0.000 1.245 420 I HN 0.077 nan 8.210 nan 0.000 0.434 421 V N 4.890 124.909 119.914 0.175 0.000 2.531 421 V HA 0.515 5.478 4.120 1.405 0.000 0.301 421 V C -0.012 176.130 176.094 0.079 0.000 1.034 421 V CA -0.475 61.903 62.300 0.129 0.000 0.865 421 V CB 1.911 33.827 31.823 0.156 0.000 0.995 421 V HN 0.866 nan 8.190 nan 0.000 0.424 422 S N 3.730 119.405 115.700 -0.041 0.000 2.648 422 S HA 0.882 6.195 4.470 1.405 0.000 0.305 422 S C -1.120 173.306 174.600 -0.290 0.000 1.094 422 S CA -0.653 57.533 58.200 -0.023 0.000 0.983 422 S CB 1.900 65.102 63.200 0.003 0.000 1.101 422 S HN 0.303 nan 8.310 nan 0.000 0.514 423 F N 1.165 121.137 119.950 0.037 0.000 2.529 423 F HA 0.422 5.792 4.527 1.404 0.000 0.320 423 F C 0.096 175.896 175.800 0.000 0.000 1.118 423 F CA -0.805 57.215 58.000 0.032 0.000 0.915 423 F CB 1.684 40.692 39.000 0.013 0.000 1.161 423 F HN 0.751 nan 8.300 nan 0.000 0.445 424 D N 1.294 121.753 120.400 0.098 0.000 2.423 424 D HA 0.438 5.921 4.640 1.405 0.000 0.255 424 D C 1.147 177.490 176.300 0.072 0.000 1.174 424 D CA -0.394 53.636 54.000 0.049 0.000 1.008 424 D CB 0.554 41.348 40.800 -0.009 0.000 1.101 424 D HN 0.523 nan 8.370 nan 0.000 0.516 425 A N 0.207 123.048 122.820 0.035 0.000 1.958 425 A HA -0.105 5.058 4.320 1.405 0.000 0.221 425 A C 2.098 179.703 177.584 0.034 0.000 1.178 425 A CA 2.458 54.511 52.037 0.027 0.000 0.642 425 A CB -1.411 17.595 19.000 0.009 0.000 0.816 425 A HN 0.734 nan 8.150 nan 0.000 0.453 426 A N -2.109 120.733 122.820 0.036 0.000 2.238 426 A HA 0.409 5.572 4.320 1.405 0.000 0.208 426 A C 1.745 179.374 177.584 0.074 0.000 1.177 426 A CA 1.204 53.265 52.037 0.039 0.000 0.804 426 A CB -0.916 18.096 19.000 0.020 0.000 0.823 426 A HN 2.019 nan 8.150 nan 0.000 0.482 427 G N -1.820 107.053 108.800 0.121 0.000 2.132 427 G HA2 0.015 4.818 3.960 1.405 0.000 0.228 427 G HA3 0.015 4.818 3.960 1.405 0.000 0.228 427 G C 0.491 175.585 174.900 0.323 0.000 1.000 427 G CA 0.080 45.308 45.100 0.215 0.000 0.693 427 G HN 1.359 nan 8.290 nan 0.000 0.515 428 G N 0.302 109.219 108.800 0.195 0.000 2.338 428 G HA2 0.556 5.359 3.960 1.405 0.000 0.298 428 G HA3 0.556 5.359 3.960 1.405 0.000 0.298 428 G C 0.720 175.576 174.900 -0.073 0.000 1.140 428 G CA -0.244 44.906 45.100 0.083 0.000 0.860 428 G HN 0.904 nan 8.290 nan 0.000 0.470 429 W N 2.178 123.286 121.300 -0.319 0.000 2.150 429 W HA 0.523 6.023 4.660 1.400 0.000 0.341 429 W C -0.827 175.446 176.519 -0.411 0.000 1.276 429 W CA -0.922 55.984 57.345 -0.733 0.000 1.238 429 W CB 0.575 29.659 29.460 -0.627 0.000 1.128 429 W HN 0.307 nan 8.180 nan 0.000 0.581 430 N N 2.604 121.207 118.700 -0.163 0.000 2.519 430 N HA 0.281 5.864 4.740 1.405 0.000 0.291 430 N C -1.346 174.185 175.510 0.036 0.000 1.107 430 N CA -0.539 52.426 53.050 -0.142 0.000 0.904 430 N CB 1.566 39.947 38.487 -0.177 0.000 1.500 430 N HN 0.418 nan 8.380 nan 0.000 0.510 431 I N 2.020 122.669 120.570 0.131 0.000 2.452 431 I HA 0.045 5.058 4.170 1.405 0.000 0.287 431 I C 0.659 176.794 176.117 0.029 0.000 1.079 431 I CA -0.168 61.221 61.300 0.148 0.000 1.387 431 I CB 0.643 38.777 38.000 0.223 0.000 1.404 431 I HN 0.176 nan 8.210 nan 0.000 0.522 432 E N 6.898 127.105 120.200 0.011 0.000 2.257 432 E HA 0.066 5.259 4.350 1.405 0.000 0.278 432 E C 0.303 176.867 176.600 -0.059 0.000 1.049 432 E CA 0.153 56.524 56.400 -0.049 0.000 0.876 432 E CB 1.006 30.669 29.700 -0.062 0.000 1.035 432 E HN 0.442 nan 8.360 nan 0.000 0.419 433 E N 2.009 122.157 120.200 -0.086 0.000 2.526 433 E HA 0.026 5.219 4.350 1.405 0.000 0.208 433 E C 0.229 176.760 176.600 -0.116 0.000 0.997 433 E CA 0.080 56.434 56.400 -0.077 0.000 0.961 433 E CB 0.571 30.239 29.700 -0.053 0.000 1.030 433 E HN 0.491 nan 8.360 nan 0.000 0.483 434 E N 0.011 120.086 120.200 -0.208 0.000 2.465 434 E HA 0.099 5.292 4.350 1.405 0.000 0.191 434 E C 0.959 177.291 176.600 -0.448 0.000 1.053 434 E CA 0.351 56.564 56.400 -0.311 0.000 0.869 434 E CB 0.602 30.050 29.700 -0.420 0.000 0.977 434 E HN 0.325 nan 8.360 nan 0.000 0.483 435 G N 1.269 109.880 108.800 -0.315 0.000 2.284 435 G HA2 -0.289 4.514 3.960 1.405 0.000 0.230 435 G HA3 -0.289 4.514 3.960 1.405 0.000 0.230 435 G C -0.023 174.702 174.900 -0.292 0.000 1.021 435 G CA 0.487 45.408 45.100 -0.298 0.000 0.619 435 G HN 0.347 nan 8.290 nan 0.000 0.510 436 Y N -1.800 118.311 120.300 -0.315 0.000 2.656 436 Y HA 0.862 6.281 4.550 1.449 0.000 0.334 436 Y C -0.721 175.116 175.900 -0.106 0.000 1.179 436 Y CA -1.077 56.907 58.100 -0.194 0.000 1.050 436 Y CB 1.025 39.331 38.460 -0.257 0.000 1.308 436 Y HN 0.465 nan 8.280 nan 0.000 0.456 437 Q N 1.407 121.298 119.800 0.153 0.000 2.575 437 Q HA 0.879 6.062 4.340 1.405 0.000 0.290 437 Q C -2.088 173.993 176.000 0.134 0.000 0.963 437 Q CA -0.221 55.638 55.803 0.094 0.000 0.783 437 Q CB 2.598 31.349 28.738 0.023 0.000 1.467 437 Q HN 1.381 nan 8.270 nan 0.000 0.402 438 A N 0.734 123.613 122.820 0.099 0.000 2.547 438 A HA 0.798 5.962 4.320 1.405 0.000 0.297 438 A C -1.358 176.261 177.584 0.058 0.000 1.056 438 A CA -0.007 52.082 52.037 0.085 0.000 0.688 438 A CB 1.172 20.227 19.000 0.091 0.000 1.282 438 A HN 1.209 nan 8.150 nan 0.000 0.400 439 V N -0.744 119.203 119.914 0.054 0.000 3.001 439 V HA 1.040 6.003 4.120 1.405 0.000 0.314 439 V C 0.408 176.523 176.094 0.035 0.000 1.099 439 V CA 0.044 62.367 62.300 0.039 0.000 0.989 439 V CB 0.902 32.749 31.823 0.039 0.000 1.040 439 V HN 2.925 nan 8.190 nan 0.000 0.434 440 G N 2.164 110.978 108.800 0.023 0.000 2.566 440 G HA2 0.042 4.845 3.960 1.405 0.000 0.599 440 G HA3 0.042 4.845 3.960 1.405 0.000 0.599 440 G C 0.572 175.489 174.900 0.028 0.000 1.292 440 G CA 0.373 45.488 45.100 0.024 0.000 0.922 440 G HN 2.296 nan 8.290 nan 0.000 0.514 441 S N -1.248 114.474 115.700 0.037 0.000 2.442 441 S HA 0.183 5.496 4.470 1.405 0.000 0.236 441 S C 2.049 176.708 174.600 0.099 0.000 1.007 441 S CA 1.893 60.124 58.200 0.052 0.000 0.965 441 S CB 0.009 63.240 63.200 0.053 0.000 0.773 441 S HN 2.188 nan 8.310 nan 0.000 0.504 442 G N 1.048 109.921 108.800 0.122 0.000 3.393 442 G HA2 0.261 5.064 3.960 1.405 0.000 0.255 442 G HA3 0.261 5.064 3.960 1.405 0.000 0.255 442 G C 1.225 176.217 174.900 0.154 0.000 1.097 442 G CA 0.337 45.581 45.100 0.239 0.000 0.780 442 G HN 0.625 nan 8.290 nan 0.000 0.540 443 S N 0.668 116.400 115.700 0.053 0.000 2.374 443 S HA -0.154 5.159 4.470 1.405 0.000 0.227 443 S C 2.184 176.773 174.600 -0.017 0.000 1.037 443 S CA 0.939 59.154 58.200 0.025 0.000 1.024 443 S CB -0.265 62.940 63.200 0.009 0.000 0.861 443 S HN 0.080 nan 8.310 nan 0.000 0.456 444 L N 0.539 121.674 121.223 -0.148 0.000 2.056 444 L HA 0.184 5.367 4.340 1.405 0.000 0.207 444 L C 2.415 179.170 176.870 -0.191 0.000 1.078 444 L CA 1.296 55.994 54.840 -0.237 0.000 0.749 444 L CB -1.759 40.040 42.059 -0.433 0.000 0.901 444 L HN 0.286 nan 8.230 nan 0.000 0.433 445 F N -0.221 119.741 119.950 0.019 0.000 2.186 445 F HA -0.121 5.245 4.527 1.398 0.000 0.299 445 F C 2.482 178.292 175.800 0.016 0.000 1.090 445 F CA 0.988 58.996 58.000 0.015 0.000 1.307 445 F CB -1.308 37.696 39.000 0.006 0.000 1.019 445 F HN 0.057 nan 8.300 nan 0.000 0.489 446 A N 0.194 123.132 122.820 0.196 0.000 1.877 446 A HA -0.189 4.974 4.320 1.405 0.000 0.216 446 A C 2.256 179.871 177.584 0.051 0.000 1.186 446 A CA 1.624 53.729 52.037 0.113 0.000 0.620 446 A CB -0.631 18.429 19.000 0.100 0.000 0.822 446 A HN 0.317 nan 8.150 nan 0.000 0.443 447 K N -0.146 120.294 120.400 0.067 0.000 2.097 447 K HA -0.052 5.111 4.320 1.405 0.000 0.205 447 K C 2.233 178.868 176.600 0.058 0.000 1.050 447 K CA 1.416 57.766 56.287 0.105 0.000 0.938 447 K CB -0.155 32.450 32.500 0.175 0.000 0.718 447 K HN 0.413 nan 8.250 nan 0.000 0.442 448 S N 0.383 116.116 115.700 0.055 0.000 2.428 448 S HA -0.100 5.213 4.470 1.405 0.000 0.230 448 S C 1.957 176.578 174.600 0.035 0.000 1.014 448 S CA 1.117 59.350 58.200 0.055 0.000 0.957 448 S CB -0.018 63.222 63.200 0.066 0.000 0.784 448 S HN 0.302 nan 8.310 nan 0.000 0.499 449 S N 1.208 116.924 115.700 0.027 0.000 2.377 449 S HA 0.094 5.407 4.470 1.405 0.000 0.223 449 S C 1.893 176.450 174.600 -0.071 0.000 1.030 449 S CA 0.651 58.858 58.200 0.012 0.000 0.970 449 S CB -0.269 62.960 63.200 0.049 0.000 0.830 449 S HN 0.412 nan 8.310 nan 0.000 0.473 450 M N 1.043 120.522 119.600 -0.200 0.000 2.159 450 M HA -0.084 5.239 4.480 1.405 0.000 0.263 450 M C 2.280 178.302 176.300 -0.463 0.000 1.063 450 M CA 1.489 56.521 55.300 -0.446 0.000 1.110 450 M CB -0.345 31.714 32.600 -0.902 0.000 1.374 450 M HN 0.331 nan 8.290 nan 0.000 0.411 451 K N 0.681 120.901 120.400 -0.300 0.000 2.074 451 K HA -0.182 4.981 4.320 1.405 0.000 0.209 451 K C 1.745 178.375 176.600 0.051 0.000 1.048 451 K CA 1.370 57.663 56.287 0.009 0.000 0.926 451 K CB 0.126 32.694 32.500 0.112 0.000 0.713 451 K HN 0.125 nan 8.250 nan 0.000 0.444 452 K N 0.114 120.525 120.400 0.018 0.000 2.365 452 K HA 0.024 5.187 4.320 1.405 0.000 0.197 452 K C 1.728 178.348 176.600 0.033 0.000 1.042 452 K CA 0.619 56.927 56.287 0.036 0.000 0.987 452 K CB 0.355 32.873 32.500 0.030 0.000 0.779 452 K HN 0.288 nan 8.250 nan 0.000 0.484 453 L N -1.156 120.078 121.223 0.018 0.000 2.609 453 L HA 0.088 5.271 4.340 1.405 0.000 0.230 453 L C 1.922 178.830 176.870 0.063 0.000 1.087 453 L CA -0.052 54.802 54.840 0.024 0.000 0.874 453 L CB -0.196 41.864 42.059 0.003 0.000 1.114 453 L HN -0.042 nan 8.230 nan 0.000 0.488 454 Y N 1.934 122.195 120.300 -0.065 0.000 2.241 454 Y HA -0.330 4.231 4.550 0.018 0.000 0.286 454 Y C 2.811 178.735 175.900 0.039 0.000 1.166 454 Y CA 1.456 59.550 58.100 -0.008 0.000 1.203 454 Y CB -0.227 38.262 38.460 0.048 0.000 0.977 454 Y HN 0.296 nan 8.280 nan 0.000 0.529 455 S N -0.783 114.914 115.700 -0.005 0.000 2.442 455 S HA -0.239 5.074 4.470 1.405 0.000 0.236 455 S C 1.541 176.077 174.600 -0.106 0.000 1.007 455 S CA 1.351 59.508 58.200 -0.072 0.000 0.965 455 S CB -0.524 62.678 63.200 0.003 0.000 0.773 455 S HN 0.691 nan 8.310 nan 0.000 0.504 456 Q N 0.638 120.387 119.800 -0.086 0.000 2.444 456 Q HA 0.219 5.402 4.340 1.405 0.000 0.206 456 Q C -0.455 175.484 176.000 -0.102 0.000 0.948 456 Q CA 0.059 55.817 55.803 -0.074 0.000 0.946 456 Q CB 0.184 28.895 28.738 -0.044 0.000 1.027 456 Q HN 0.407 nan 8.270 nan 0.000 0.513 457 V N 1.935 121.741 119.914 -0.181 0.000 2.372 457 V HA 0.047 5.010 4.120 1.405 0.000 0.261 457 V C 1.027 177.042 176.094 -0.133 0.000 1.055 457 V CA 0.585 62.786 62.300 -0.164 0.000 0.930 457 V CB 0.762 32.450 31.823 -0.224 0.000 1.031 457 V HN 0.336 nan 8.190 nan 0.000 0.479 458 T N -0.733 113.781 114.554 -0.068 0.000 3.004 458 T HA 0.278 5.471 4.350 1.405 0.000 0.266 458 T C 0.079 174.785 174.700 0.009 0.000 0.986 458 T CA 0.341 62.423 62.100 -0.031 0.000 0.902 458 T CB 0.296 69.142 68.868 -0.037 0.000 1.118 458 T HN 0.695 nan 8.240 nan 0.000 0.522 459 D N -1.193 119.191 120.400 -0.027 0.000 2.738 459 D HA 0.363 5.846 4.640 1.405 0.000 0.308 459 D C 1.305 177.349 176.300 -0.427 0.000 1.311 459 D CA -0.169 53.785 54.000 -0.076 0.000 0.799 459 D CB 0.563 41.323 40.800 -0.067 0.000 1.332 459 D HN -0.028 nan 8.370 nan 0.000 0.441 460 G N -0.256 108.135 108.800 -0.681 0.000 2.476 460 G HA2 -0.301 4.502 3.960 1.405 0.000 0.218 460 G HA3 -0.301 4.502 3.960 1.405 0.000 0.218 460 G C 0.892 175.481 174.900 -0.518 0.000 1.164 460 G CA 1.364 45.846 45.100 -1.031 0.000 0.768 460 G HN 0.583 nan 8.290 nan 0.000 0.560 461 D N 0.449 120.678 120.400 -0.285 0.000 2.117 461 D HA -0.098 5.385 4.640 1.405 0.000 0.198 461 D C 3.012 179.224 176.300 -0.147 0.000 0.982 461 D CA 1.560 55.455 54.000 -0.175 0.000 0.828 461 D CB -0.190 40.538 40.800 -0.121 0.000 0.967 461 D HN 0.471 nan 8.370 nan 0.000 0.464 462 S N -0.097 115.514 115.700 -0.148 0.000 2.406 462 S HA -0.028 5.285 4.470 1.405 0.000 0.228 462 S C 2.191 176.742 174.600 -0.082 0.000 1.020 462 S CA 1.040 59.180 58.200 -0.100 0.000 0.965 462 S CB -0.551 62.597 63.200 -0.086 0.000 0.798 462 S HN 0.224 nan 8.310 nan 0.000 0.488 463 G N 1.582 110.306 108.800 -0.126 0.000 2.421 463 G HA2 -0.026 4.777 3.960 1.405 0.000 0.217 463 G HA3 -0.026 4.777 3.960 1.405 0.000 0.217 463 G C 1.337 176.237 174.900 -0.000 0.000 1.143 463 G CA 0.795 45.880 45.100 -0.024 0.000 0.784 463 G HN 0.452 nan 8.290 nan 0.000 0.541 464 L N 0.683 121.866 121.223 -0.067 0.000 2.072 464 L HA 0.207 5.390 4.340 1.405 0.000 0.205 464 L C 2.727 179.587 176.870 -0.016 0.000 1.079 464 L CA 1.839 56.661 54.840 -0.031 0.000 0.752 464 L CB -0.490 41.530 42.059 -0.064 0.000 0.906 464 L HN 0.231 nan 8.230 nan 0.000 0.436 465 R N -0.730 119.749 120.500 -0.036 0.000 2.083 465 R HA -0.127 5.056 4.340 1.405 0.000 0.237 465 R C 1.942 178.238 176.300 -0.007 0.000 1.137 465 R CA 2.254 58.335 56.100 -0.031 0.000 0.951 465 R CB -1.028 29.244 30.300 -0.047 0.000 0.851 465 R HN 0.269 nan 8.270 nan 0.000 0.434 466 V N 1.027 120.945 119.914 0.006 0.000 2.407 466 V HA -0.179 4.784 4.120 1.405 0.000 0.248 466 V C 2.433 178.550 176.094 0.039 0.000 1.055 466 V CA 1.885 64.200 62.300 0.024 0.000 1.049 466 V CB -0.889 30.964 31.823 0.050 0.000 0.662 466 V HN 0.604 nan 8.190 nan 0.000 0.455 467 A N -0.344 122.508 122.820 0.055 0.000 1.930 467 A HA -0.134 5.029 4.320 1.405 0.000 0.217 467 A C 2.367 179.991 177.584 0.068 0.000 1.175 467 A CA 1.971 54.049 52.037 0.068 0.000 0.627 467 A CB -0.540 18.509 19.000 0.082 0.000 0.815 467 A HN 0.346 nan 8.150 nan 0.000 0.443 468 V N -0.261 119.688 119.914 0.058 0.000 2.379 468 V HA -0.212 4.751 4.120 1.405 0.000 0.245 468 V C 2.450 178.607 176.094 0.105 0.000 1.044 468 V CA 2.115 64.461 62.300 0.078 0.000 1.036 468 V CB -0.630 31.224 31.823 0.052 0.000 0.664 468 V HN 0.749 nan 8.190 nan 0.000 0.453 469 E N 0.180 120.420 120.200 0.065 0.000 2.153 469 E HA -0.198 4.996 4.350 1.405 0.000 0.194 469 E C 2.201 178.876 176.600 0.125 0.000 0.988 469 E CA 1.190 57.637 56.400 0.078 0.000 0.811 469 E CB -0.163 29.545 29.700 0.013 0.000 0.746 469 E HN 0.585 nan 8.360 nan 0.000 0.466 470 A N 0.765 123.636 122.820 0.086 0.000 1.873 470 A HA -0.131 5.032 4.320 1.405 0.000 0.215 470 A C 2.137 179.785 177.584 0.106 0.000 1.186 470 A CA 0.946 53.029 52.037 0.077 0.000 0.616 470 A CB -0.595 18.428 19.000 0.038 0.000 0.823 470 A HN 0.289 nan 8.150 nan 0.000 0.442 471 L N -2.118 119.171 121.223 0.110 0.000 2.131 471 L HA -0.196 4.987 4.340 1.405 0.000 0.210 471 L C 2.566 179.495 176.870 0.098 0.000 1.092 471 L CA 1.671 56.571 54.840 0.100 0.000 0.759 471 L CB -0.540 41.578 42.059 0.098 0.000 0.903 471 L HN 0.619 nan 8.230 nan 0.000 0.435 472 Y N 0.765 121.083 120.300 0.029 0.000 2.200 472 Y HA -0.261 5.129 4.550 1.400 0.000 0.290 472 Y C 2.374 178.274 175.900 -0.000 0.000 1.137 472 Y CA 1.640 59.751 58.100 0.018 0.000 1.163 472 Y CB -0.039 38.434 38.460 0.021 0.000 0.988 472 Y HN 0.184 nan 8.280 nan 0.000 0.518 473 D N -0.052 120.442 120.400 0.155 0.000 2.178 473 D HA -0.146 5.337 4.640 1.405 0.000 0.202 473 D C 2.207 178.490 176.300 -0.028 0.000 0.974 473 D CA 1.228 55.269 54.000 0.068 0.000 0.841 473 D CB -0.253 40.619 40.800 0.121 0.000 0.953 473 D HN 0.497 nan 8.370 nan 0.000 0.478 474 A N 1.167 124.006 122.820 0.031 0.000 1.902 474 A HA -0.052 5.111 4.320 1.405 0.000 0.217 474 A C 2.316 179.852 177.584 -0.081 0.000 1.181 474 A CA 2.048 54.122 52.037 0.062 0.000 0.623 474 A CB -0.524 18.541 19.000 0.108 0.000 0.818 474 A HN 0.237 nan 8.150 nan 0.000 0.443 475 A N -0.502 122.236 122.820 -0.136 0.000 1.968 475 A HA -0.111 5.052 4.320 1.405 0.000 0.217 475 A C 1.820 179.237 177.584 -0.278 0.000 1.169 475 A CA 1.859 53.779 52.037 -0.195 0.000 0.638 475 A CB -0.555 18.316 19.000 -0.216 0.000 0.812 475 A HN 0.452 nan 8.150 nan 0.000 0.446 476 D N -0.156 120.032 120.400 -0.354 0.000 2.178 476 D HA -0.118 5.365 4.640 1.405 0.000 0.201 476 D C 0.919 177.021 176.300 -0.330 0.000 0.980 476 D CA 1.412 55.211 54.000 -0.335 0.000 0.842 476 D CB -0.004 40.624 40.800 -0.285 0.000 0.948 476 D HN 0.441 nan 8.370 nan 0.000 0.472 477 D N -1.077 119.035 120.400 -0.480 0.000 2.454 477 D HA 0.031 5.514 4.640 1.405 0.000 0.214 477 D C -0.329 175.609 176.300 -0.605 0.000 1.088 477 D CA 0.015 53.572 54.000 -0.738 0.000 0.855 477 D CB 0.578 40.467 40.800 -1.520 0.000 1.025 477 D HN 0.177 nan 8.370 nan 0.000 0.502 478 D N 0.203 120.393 120.400 -0.350 0.000 2.425 478 D HA 0.075 5.558 4.640 1.405 0.000 0.240 478 D C 1.220 177.477 176.300 -0.072 0.000 1.080 478 D CA -0.416 53.535 54.000 -0.083 0.000 0.836 478 D CB 1.479 42.349 40.800 0.116 0.000 1.125 478 D HN -0.191 nan 8.370 nan 0.000 0.525 479 S N 2.592 118.261 115.700 -0.052 0.000 2.474 479 S HA -0.102 5.212 4.470 1.405 0.000 0.235 479 S C 1.738 176.320 174.600 -0.029 0.000 0.997 479 S CA 0.649 58.820 58.200 -0.049 0.000 0.949 479 S CB -0.109 63.069 63.200 -0.037 0.000 0.766 479 S HN 0.445 nan 8.310 nan 0.000 0.517 480 A N 0.637 123.453 122.820 -0.007 0.000 2.218 480 A HA 0.333 5.496 4.320 1.405 0.000 0.209 480 A C 0.928 178.512 177.584 0.000 0.000 1.168 480 A CA 0.299 52.337 52.037 0.002 0.000 0.804 480 A CB -0.238 18.773 19.000 0.019 0.000 0.834 480 A HN 0.457 nan 8.150 nan 0.000 0.482 481 T N 0.330 114.879 114.554 -0.009 0.000 2.797 481 T HA 0.525 5.719 4.350 1.405 0.000 0.279 481 T C 0.281 174.957 174.700 -0.041 0.000 0.991 481 T CA -0.026 62.067 62.100 -0.011 0.000 0.979 481 T CB 1.583 70.454 68.868 0.005 0.000 0.943 481 T HN 0.301 nan 8.240 nan 0.000 0.444 482 G N 1.568 110.347 108.800 -0.036 0.000 2.339 482 G HA2 0.534 5.337 3.960 1.405 0.000 0.287 482 G HA3 0.534 5.337 3.960 1.405 0.000 0.287 482 G C 0.492 175.351 174.900 -0.068 0.000 1.163 482 G CA -0.584 44.482 45.100 -0.056 0.000 0.872 482 G HN 0.869 nan 8.290 nan 0.000 0.464 483 G N 1.931 110.667 108.800 -0.106 0.000 2.621 483 G HA2 0.516 5.319 3.960 1.405 0.000 0.271 483 G HA3 0.516 5.319 3.960 1.405 0.000 0.271 483 G C -2.394 172.468 174.900 -0.065 0.000 1.236 483 G CA -1.030 43.999 45.100 -0.117 0.000 0.958 483 G HN 0.502 nan 8.290 nan 0.000 0.512 484 P HA 0.115 nan 4.420 nan 0.000 0.264 484 P C -0.837 176.353 177.300 -0.183 0.000 1.193 484 P CA 0.185 63.264 63.100 -0.034 0.000 0.763 484 P CB 0.781 32.642 31.700 0.269 0.000 0.810 485 D N 3.433 123.579 120.400 -0.424 0.000 2.473 485 D HA 0.119 5.602 4.640 1.405 0.000 0.226 485 D C 0.925 177.007 176.300 -0.365 0.000 1.089 485 D CA -0.213 53.606 54.000 -0.302 0.000 0.883 485 D CB 0.452 41.102 40.800 -0.250 0.000 1.029 485 D HN 0.197 nan 8.370 nan 0.000 0.517 486 L N 2.615 123.742 121.223 -0.160 0.000 2.217 486 L HA -0.068 5.115 4.340 1.405 0.000 0.211 486 L C 2.201 179.058 176.870 -0.020 0.000 1.107 486 L CA 0.324 55.147 54.840 -0.028 0.000 0.783 486 L CB -0.053 42.047 42.059 0.068 0.000 0.919 486 L HN 0.297 nan 8.230 nan 0.000 0.442 487 V N 0.145 120.031 119.914 -0.046 0.000 2.307 487 V HA -0.213 4.750 4.120 1.405 0.000 0.245 487 V C 2.353 178.425 176.094 -0.037 0.000 1.045 487 V CA 1.743 64.026 62.300 -0.029 0.000 1.024 487 V CB -0.455 31.350 31.823 -0.030 0.000 0.651 487 V HN 0.439 nan 8.190 nan 0.000 0.449 488 R N -0.099 120.356 120.500 -0.075 0.000 2.300 488 R HA 0.257 5.440 4.340 1.405 0.000 0.199 488 R C 1.419 177.675 176.300 -0.073 0.000 0.920 488 R CA 0.639 56.698 56.100 -0.068 0.000 1.046 488 R CB 0.194 30.446 30.300 -0.079 0.000 0.984 488 R HN 0.570 nan 8.270 nan 0.000 0.493 489 G N 2.135 110.864 108.800 -0.118 0.000 2.225 489 G HA2 -0.258 4.546 3.960 1.405 0.000 0.264 489 G HA3 -0.258 4.546 3.960 1.405 0.000 0.264 489 G C -0.082 174.694 174.900 -0.207 0.000 1.060 489 G CA -0.059 45.014 45.100 -0.045 0.000 0.833 489 G HN 0.246 nan 8.290 nan 0.000 0.498 490 I N -0.432 119.802 120.570 -0.560 0.000 2.406 490 I HA 0.709 5.722 4.170 1.405 0.000 0.290 490 I C -0.075 175.593 176.117 -0.748 0.000 0.999 490 I CA -0.968 60.087 61.300 -0.407 0.000 1.124 490 I CB 1.200 39.075 38.000 -0.207 0.000 1.289 490 I HN 0.002 nan 8.210 nan 0.000 0.441 491 F N 5.257 125.213 119.950 0.011 0.000 2.620 491 F HA 0.559 5.928 4.527 1.403 0.000 0.320 491 F C -2.317 173.490 175.800 0.011 0.000 1.069 491 F CA -2.518 55.492 58.000 0.017 0.000 0.953 491 F CB 1.082 40.091 39.000 0.016 0.000 1.322 491 F HN 0.173 nan 8.300 nan 0.000 0.479 492 P HA 0.058 nan 4.420 nan 0.000 0.265 492 P C -0.384 176.974 177.300 0.096 0.000 1.187 492 P CA 0.071 63.241 63.100 0.117 0.000 0.766 492 P CB 0.363 32.136 31.700 0.121 0.000 0.820 493 T N -0.206 114.374 114.554 0.044 0.000 2.902 493 T HA 0.781 5.974 4.350 1.405 0.000 0.280 493 T C -0.386 174.322 174.700 0.013 0.000 0.992 493 T CA -0.707 61.402 62.100 0.014 0.000 1.015 493 T CB 1.312 70.155 68.868 -0.043 0.000 1.044 493 T HN 0.466 nan 8.240 nan 0.000 0.520 494 A N 0.746 123.569 122.820 0.005 0.000 2.594 494 A HA 0.663 5.827 4.320 1.405 0.000 0.296 494 A C -1.219 176.375 177.584 0.018 0.000 1.061 494 A CA -0.809 51.240 52.037 0.020 0.000 0.689 494 A CB 1.526 20.546 19.000 0.033 0.000 1.280 494 A HN 0.890 nan 8.150 nan 0.000 0.406 495 V N 1.928 121.866 119.914 0.039 0.000 2.680 495 V HA 0.675 5.638 4.120 1.405 0.000 0.309 495 V C -0.587 175.554 176.094 0.079 0.000 1.052 495 V CA -0.477 61.853 62.300 0.050 0.000 0.908 495 V CB 1.892 33.752 31.823 0.061 0.000 1.001 495 V HN 0.831 nan 8.190 nan 0.000 0.431 496 I N 4.816 125.431 120.570 0.075 0.000 2.498 496 I HA 0.618 5.631 4.170 1.405 0.000 0.290 496 I C -1.311 174.861 176.117 0.092 0.000 1.032 496 I CA -0.519 60.849 61.300 0.114 0.000 1.073 496 I CB 1.428 39.485 38.000 0.095 0.000 1.251 496 I HN 0.554 nan 8.210 nan 0.000 0.426 497 I N 6.840 127.484 120.570 0.123 0.000 2.498 497 I HA 0.512 5.525 4.170 1.405 0.000 0.290 497 I C -1.231 174.871 176.117 -0.025 0.000 1.032 497 I CA -0.498 60.837 61.300 0.059 0.000 1.073 497 I CB 1.765 39.842 38.000 0.129 0.000 1.251 497 I HN 0.528 nan 8.210 nan 0.000 0.426 498 D N 4.477 124.743 120.400 -0.224 0.000 2.958 498 D HA 0.443 5.926 4.640 1.405 0.000 0.306 498 D C 0.796 176.521 176.300 -0.959 0.000 1.226 498 D CA -0.474 53.166 54.000 -0.600 0.000 1.032 498 D CB 0.741 41.420 40.800 -0.202 0.000 1.400 498 D HN 0.374 nan 8.370 nan 0.000 0.587 499 A N -0.553 121.724 122.820 -0.904 0.000 2.024 499 A HA -0.148 5.015 4.320 1.405 0.000 0.220 499 A C 1.197 178.777 177.584 -0.006 0.000 1.164 499 A CA 1.767 53.562 52.037 -0.402 0.000 0.643 499 A CB -0.773 18.165 19.000 -0.104 0.000 0.806 499 A HN 0.517 nan 8.150 nan 0.000 0.451 500 D N -0.874 119.483 120.400 -0.071 0.000 2.340 500 D HA 0.358 5.841 4.640 1.405 0.000 0.220 500 D C 1.072 177.289 176.300 -0.138 0.000 1.039 500 D CA 1.238 55.215 54.000 -0.039 0.000 0.866 500 D CB 0.155 40.928 40.800 -0.045 0.000 0.913 500 D HN 0.628 nan 8.370 nan 0.000 0.523 501 G N 0.385 109.040 108.800 -0.241 0.000 2.525 501 G HA2 0.137 4.940 3.960 1.405 0.000 0.685 501 G HA3 0.137 4.940 3.960 1.405 0.000 0.685 501 G C -0.791 173.945 174.900 -0.273 0.000 1.290 501 G CA -0.509 44.263 45.100 -0.547 0.000 0.915 501 G HN 0.326 nan 8.290 nan 0.000 0.548 502 A N -0.638 122.033 122.820 -0.248 0.000 2.320 502 A HA 0.862 6.025 4.320 1.405 0.000 0.287 502 A C 0.585 178.132 177.584 -0.061 0.000 1.181 502 A CA 0.366 52.351 52.037 -0.087 0.000 0.831 502 A CB 0.567 19.546 19.000 -0.035 0.000 1.102 502 A HN 2.363 nan 8.150 nan 0.000 0.513 503 V N 0.250 120.149 119.914 -0.025 0.000 2.789 503 V HA 0.515 5.478 4.120 1.405 0.000 0.311 503 V C -0.786 175.309 176.094 0.002 0.000 1.073 503 V CA -1.183 61.107 62.300 -0.016 0.000 0.921 503 V CB 1.938 33.747 31.823 -0.024 0.000 1.009 503 V HN 0.740 nan 8.190 nan 0.000 0.426 504 D N 2.479 122.880 120.400 0.001 0.000 2.390 504 D HA 0.313 5.796 4.640 1.405 0.000 0.249 504 D C -0.016 176.282 176.300 -0.002 0.000 1.144 504 D CA 0.189 54.190 54.000 0.001 0.000 0.880 504 D CB 2.148 42.948 40.800 -0.000 0.000 1.182 504 D HN 0.509 nan 8.370 nan 0.000 0.451 505 V N 4.663 124.576 119.914 -0.002 0.000 2.530 505 V HA 0.130 5.093 4.120 1.405 0.000 0.282 505 V C -1.859 174.228 176.094 -0.012 0.000 1.048 505 V CA -1.334 60.962 62.300 -0.008 0.000 0.997 505 V CB 0.909 32.729 31.823 -0.006 0.000 0.987 505 V HN 0.400 nan 8.190 nan 0.000 0.477 506 P HA 0.049 nan 4.420 nan 0.000 0.267 506 P C 0.931 178.214 177.300 -0.028 0.000 1.205 506 P CA 0.012 63.100 63.100 -0.020 0.000 0.765 506 P CB 0.541 32.225 31.700 -0.027 0.000 0.828 507 E N 2.392 122.587 120.200 -0.010 0.000 2.187 507 E HA -0.261 4.932 4.350 1.405 0.000 0.199 507 E C 1.381 177.930 176.600 -0.085 0.000 1.004 507 E CA 2.025 58.426 56.400 0.001 0.000 0.813 507 E CB -0.015 29.721 29.700 0.059 0.000 0.736 507 E HN 0.545 nan 8.360 nan 0.000 0.468 508 S N 0.297 115.947 115.700 -0.083 0.000 2.368 508 S HA -0.186 5.127 4.470 1.405 0.000 0.224 508 S C 2.020 176.519 174.600 -0.168 0.000 1.029 508 S CA 1.090 59.212 58.200 -0.130 0.000 0.988 508 S CB -0.359 62.795 63.200 -0.077 0.000 0.838 508 S HN 0.137 nan 8.310 nan 0.000 0.462 509 R N 1.598 122.025 120.500 -0.121 0.000 2.073 509 R HA 0.152 5.335 4.340 1.405 0.000 0.234 509 R C 2.098 178.309 176.300 -0.147 0.000 1.134 509 R CA 1.655 57.686 56.100 -0.114 0.000 0.952 509 R CB -1.008 29.245 30.300 -0.077 0.000 0.850 509 R HN 0.567 nan 8.270 nan 0.000 0.433 510 I N 0.379 120.862 120.570 -0.145 0.000 2.286 510 I HA -0.230 4.783 4.170 1.405 0.000 0.248 510 I C 2.327 178.247 176.117 -0.329 0.000 1.115 510 I CA 1.365 62.580 61.300 -0.143 0.000 1.392 510 I CB -0.400 37.576 38.000 -0.040 0.000 1.065 510 I HN 0.289 nan 8.210 nan 0.000 0.418 511 A N 0.226 122.658 122.820 -0.646 0.000 1.902 511 A HA -0.278 4.885 4.320 1.405 0.000 0.217 511 A C 2.322 179.560 177.584 -0.576 0.000 1.181 511 A CA 2.074 53.363 52.037 -1.245 0.000 0.623 511 A CB -0.628 17.584 19.000 -1.313 0.000 0.818 511 A HN 0.500 nan 8.150 nan 0.000 0.443 512 E N -0.321 119.676 120.200 -0.339 0.000 2.106 512 E HA -0.104 5.089 4.350 1.405 0.000 0.192 512 E C 1.881 178.391 176.600 -0.151 0.000 0.984 512 E CA 0.866 57.149 56.400 -0.195 0.000 0.806 512 E CB -0.179 29.436 29.700 -0.141 0.000 0.750 512 E HN 0.635 nan 8.360 nan 0.000 0.458 513 L N 0.184 121.317 121.223 -0.149 0.000 2.072 513 L HA -0.086 5.097 4.340 1.405 0.000 0.205 513 L C 2.630 179.447 176.870 -0.088 0.000 1.079 513 L CA 1.004 55.783 54.840 -0.102 0.000 0.752 513 L CB -0.438 41.574 42.059 -0.079 0.000 0.906 513 L HN 0.193 nan 8.230 nan 0.000 0.436 514 A N 0.260 123.036 122.820 -0.073 0.000 1.902 514 A HA -0.203 4.960 4.320 1.405 0.000 0.217 514 A C 2.388 179.968 177.584 -0.006 0.000 1.181 514 A CA 1.553 53.603 52.037 0.022 0.000 0.623 514 A CB -0.464 18.669 19.000 0.222 0.000 0.818 514 A HN 0.327 nan 8.150 nan 0.000 0.443 515 R N -0.628 119.856 120.500 -0.028 0.000 2.115 515 R HA 0.031 5.214 4.340 1.405 0.000 0.226 515 R C 2.429 178.695 176.300 -0.058 0.000 1.100 515 R CA 0.947 57.039 56.100 -0.013 0.000 0.980 515 R CB -0.389 29.904 30.300 -0.011 0.000 0.875 515 R HN 0.512 nan 8.270 nan 0.000 0.445 516 A N 1.343 124.114 122.820 -0.081 0.000 1.902 516 A HA -0.144 5.019 4.320 1.405 0.000 0.217 516 A C 2.115 179.628 177.584 -0.117 0.000 1.181 516 A CA 1.191 53.177 52.037 -0.086 0.000 0.623 516 A CB -0.419 18.531 19.000 -0.083 0.000 0.818 516 A HN 0.154 nan 8.150 nan 0.000 0.443 517 I N -0.344 120.125 120.570 -0.169 0.000 2.179 517 I HA -0.274 4.739 4.170 1.405 0.000 0.242 517 I C 2.301 178.223 176.117 -0.325 0.000 1.088 517 I CA 1.450 62.581 61.300 -0.281 0.000 1.357 517 I CB -0.276 37.467 38.000 -0.429 0.000 1.051 517 I HN 0.303 nan 8.210 nan 0.000 0.409 518 I N 0.213 120.615 120.570 -0.279 0.000 2.226 518 I HA -0.292 4.721 4.170 1.405 0.000 0.245 518 I C 2.609 178.679 176.117 -0.080 0.000 1.100 518 I CA 1.433 62.638 61.300 -0.158 0.000 1.374 518 I CB -0.364 37.628 38.000 -0.014 0.000 1.057 518 I HN 0.297 nan 8.210 nan 0.000 0.413 519 E N 0.308 120.467 120.200 -0.068 0.000 2.072 519 E HA -0.241 4.952 4.350 1.405 0.000 0.191 519 E C 2.295 178.865 176.600 -0.049 0.000 0.985 519 E CA 1.427 57.801 56.400 -0.043 0.000 0.801 519 E CB 0.039 29.716 29.700 -0.038 0.000 0.750 519 E HN 0.324 nan 8.360 nan 0.000 0.452 520 S N 0.125 115.782 115.700 -0.072 0.000 2.368 520 S HA -0.116 5.197 4.470 1.405 0.000 0.225 520 S C 1.930 176.496 174.600 -0.055 0.000 1.030 520 S CA 0.993 59.154 58.200 -0.065 0.000 0.999 520 S CB -0.137 63.015 63.200 -0.080 0.000 0.844 520 S HN 0.260 nan 8.310 nan 0.000 0.459 521 R N 0.865 121.322 120.500 -0.073 0.000 2.235 521 R HA 0.156 5.339 4.340 1.405 0.000 0.213 521 R C 1.054 177.349 176.300 -0.008 0.000 1.059 521 R CA 0.302 56.381 56.100 -0.036 0.000 0.997 521 R CB -0.224 30.058 30.300 -0.031 0.000 0.884 521 R HN 0.293 nan 8.270 nan 0.000 0.462 522 S N 0.000 115.693 115.700 -0.011 0.000 2.498 522 S HA 0.000 5.313 4.470 1.405 0.000 0.327 522 S CA 0.000 58.201 58.200 0.001 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