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 3hf9_1_r DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAXXXXXLAL 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 0.000 174.728 174.700 0.047 0.000 1.109 302 T CA 0.000 62.129 62.100 0.048 0.000 1.349 302 T CB 0.000 68.906 68.868 0.064 0.000 0.612 303 I N 2.341 122.942 120.570 0.051 0.000 2.493 303 I HA 0.757 4.927 4.170 -0.000 0.000 0.298 303 I C -0.241 175.919 176.117 0.071 0.000 0.998 303 I CA -1.035 60.300 61.300 0.058 0.000 1.137 303 I CB 1.787 39.822 38.000 0.059 0.000 1.310 303 I HN 0.417 nan 8.210 nan 0.000 0.445 304 V N 3.921 123.882 119.914 0.079 0.000 2.789 304 V HA 0.892 5.012 4.120 -0.000 0.000 0.311 304 V C -0.502 175.654 176.094 0.104 0.000 1.073 304 V CA -0.456 61.898 62.300 0.090 0.000 0.921 304 V CB 2.210 34.083 31.823 0.084 0.000 1.009 304 V HN 0.959 nan 8.190 nan 0.000 0.426 305 A N 5.167 128.058 122.820 0.118 0.000 2.488 305 A HA 0.957 5.277 4.320 -0.000 0.000 0.298 305 A C -1.613 176.061 177.584 0.151 0.000 1.044 305 A CA -0.480 51.637 52.037 0.133 0.000 0.693 305 A CB 1.716 20.791 19.000 0.126 0.000 1.272 305 A HN 1.420 nan 8.150 nan 0.000 0.402 306 L N -1.085 120.245 121.223 0.179 0.000 2.466 306 L HA 0.756 5.096 4.340 -0.000 0.000 0.258 306 L C -0.768 176.249 176.870 0.246 0.000 0.973 306 L CA -0.840 54.128 54.840 0.214 0.000 0.826 306 L CB 1.506 43.722 42.059 0.262 0.000 1.372 306 L HN 0.499 nan 8.230 nan 0.000 0.409 307 K N 1.951 122.492 120.400 0.234 0.000 2.205 307 K HA 0.553 4.873 4.320 -0.000 0.000 0.279 307 K C -1.204 175.571 176.600 0.291 0.000 1.027 307 K CA -0.364 56.023 56.287 0.165 0.000 0.932 307 K CB 0.896 33.453 32.500 0.096 0.000 1.032 307 K HN 0.709 nan 8.250 nan 0.000 0.466 308 Y N -0.043 120.359 120.300 0.170 0.000 2.659 308 Y HA 0.577 5.127 4.550 -0.000 0.000 0.333 308 Y C -2.825 173.130 175.900 0.091 0.000 1.064 308 Y CA -3.818 54.351 58.100 0.116 0.000 1.141 308 Y CB 0.059 38.572 38.460 0.089 0.000 1.316 308 Y HN 0.373 nan 8.280 nan 0.000 0.509 309 P HA 0.240 nan 4.420 nan 0.000 0.269 309 P C 0.533 177.918 177.300 0.142 0.000 1.252 309 P CA 1.553 64.730 63.100 0.127 0.000 0.780 309 P CB 0.553 32.337 31.700 0.140 0.000 0.829 310 G N 2.097 110.891 108.800 -0.010 0.000 2.179 310 G HA2 0.038 3.998 3.960 -0.000 0.000 0.220 310 G HA3 0.038 3.998 3.960 -0.000 0.000 0.220 310 G C 0.279 175.169 174.900 -0.015 0.000 0.990 310 G CA -0.308 44.840 45.100 0.080 0.000 0.646 310 G HN 0.924 nan 8.290 nan 0.000 0.517 311 G N -1.904 106.534 108.800 -0.603 0.000 2.561 311 G HA2 0.809 4.769 3.960 -0.000 0.000 0.310 311 G HA3 0.809 4.769 3.960 -0.000 0.000 0.310 311 G C -0.927 173.587 174.900 -0.642 0.000 1.292 311 G CA 0.620 45.366 45.100 -0.590 0.000 0.811 311 G HN 1.648 nan 8.290 nan 0.000 0.482 312 V N -2.547 117.249 119.914 -0.197 0.000 3.040 312 V HA 0.901 5.021 4.120 -0.000 0.000 0.312 312 V C -0.624 175.625 176.094 0.259 0.000 1.115 312 V CA -1.094 61.226 62.300 0.033 0.000 0.998 312 V CB 1.221 33.099 31.823 0.092 0.000 1.042 312 V HN 1.451 nan 8.190 nan 0.000 0.433 313 V N 4.164 124.257 119.914 0.299 0.000 2.735 313 V HA 0.839 4.959 4.120 -0.000 0.000 0.310 313 V C -0.662 175.541 176.094 0.183 0.000 1.061 313 V CA -0.601 61.852 62.300 0.255 0.000 0.913 313 V CB 1.847 33.821 31.823 0.251 0.000 1.005 313 V HN 1.201 nan 8.190 nan 0.000 0.428 314 M N 6.200 125.887 119.600 0.145 0.000 2.446 314 M HA 0.895 5.375 4.480 -0.000 0.000 0.294 314 M C -1.319 175.038 176.300 0.094 0.000 1.158 314 M CA -0.367 55.006 55.300 0.122 0.000 0.899 314 M CB 2.012 34.687 32.600 0.126 0.000 1.687 314 M HN 1.003 nan 8.290 nan 0.000 0.455 315 A N 2.600 125.470 122.820 0.083 0.000 2.549 315 A HA 0.947 5.267 4.320 -0.000 0.000 0.297 315 A C -0.995 176.624 177.584 0.058 0.000 1.061 315 A CA -0.347 51.730 52.037 0.066 0.000 0.690 315 A CB 1.949 20.993 19.000 0.073 0.000 1.287 315 A HN 1.062 nan 8.150 nan 0.000 0.402 316 G N 1.318 110.143 108.800 0.041 0.000 2.753 316 G HA2 0.550 4.510 3.960 -0.000 0.000 0.297 316 G HA3 0.550 4.510 3.960 -0.000 0.000 0.297 316 G C -0.963 173.954 174.900 0.029 0.000 1.430 316 G CA -0.231 44.889 45.100 0.033 0.000 1.040 316 G HN 0.937 nan 8.290 nan 0.000 0.530 317 D N 0.596 121.014 120.400 0.030 0.000 2.372 317 D HA 0.147 4.787 4.640 -0.000 0.000 0.243 317 D C 0.297 176.605 176.300 0.012 0.000 1.297 317 D CA -0.425 53.589 54.000 0.023 0.000 0.958 317 D CB 1.287 42.097 40.800 0.015 0.000 1.114 317 D HN 0.263 nan 8.370 nan 0.000 0.496 318 R N -0.848 119.654 120.500 0.004 0.000 2.476 318 R HA 0.144 4.484 4.340 -0.000 0.000 0.276 318 R C 0.602 176.900 176.300 -0.003 0.000 0.941 318 R CA -0.482 55.619 56.100 0.001 0.000 1.088 318 R CB -0.120 30.180 30.300 0.000 0.000 1.216 318 R HN 0.442 nan 8.270 nan 0.000 0.533 319 R N 1.685 122.181 120.500 -0.007 0.000 2.560 319 R HA 0.242 4.582 4.340 -0.000 0.000 0.270 319 R C -0.492 175.809 176.300 0.000 0.000 1.074 319 R CA 0.111 56.205 56.100 -0.009 0.000 1.140 319 R CB 0.816 31.105 30.300 -0.018 0.000 1.073 319 R HN 0.078 nan 8.270 nan 0.000 0.527 320 S N 0.643 116.343 115.700 0.000 0.000 2.546 320 S HA 0.493 4.963 4.470 -0.000 0.000 0.272 320 S C -1.021 173.580 174.600 0.001 0.000 1.140 320 S CA -0.733 57.470 58.200 0.005 0.000 0.920 320 S CB 1.625 64.832 63.200 0.012 0.000 1.083 320 S HN 0.732 nan 8.310 nan 0.000 0.476 321 T N -0.146 114.409 114.554 0.001 0.000 2.912 321 T HA 0.662 5.012 4.350 -0.000 0.000 0.288 321 T C -0.654 174.046 174.700 0.001 0.000 1.030 321 T CA -0.698 61.401 62.100 -0.001 0.000 1.020 321 T CB 1.726 70.592 68.868 -0.003 0.000 1.056 321 T HN 0.722 nan 8.240 nan 0.000 0.480 322 Q N 0.846 120.646 119.800 -0.000 0.000 2.571 322 Q HA 0.505 4.845 4.340 -0.000 0.000 0.243 322 Q C 0.870 176.869 176.000 -0.001 0.000 1.055 322 Q CA 0.536 56.339 55.803 0.000 0.000 0.815 322 Q CB -0.147 28.592 28.738 0.001 0.000 1.151 322 Q HN 1.288 nan 8.270 nan 0.000 0.519 323 G N 3.002 111.801 108.800 -0.001 0.000 2.559 323 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.282 323 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.282 323 G C 0.629 175.528 174.900 -0.002 0.000 1.177 323 G CA 0.331 45.430 45.100 -0.001 0.000 0.960 323 G HN 0.561 nan 8.290 nan 0.000 0.540 324 N N 0.532 119.230 118.700 -0.004 0.000 2.409 324 N HA 0.199 4.939 4.740 -0.000 0.000 0.174 324 N C 1.315 176.821 175.510 -0.008 0.000 1.037 324 N CA 0.476 53.523 53.050 -0.006 0.000 0.898 324 N CB -0.081 38.402 38.487 -0.006 0.000 1.010 324 N HN 0.555 nan 8.380 nan 0.000 0.445 325 M N 0.912 120.508 119.600 -0.006 0.000 2.239 325 M HA 0.144 4.624 4.480 -0.000 0.000 0.348 325 M C 0.049 176.345 176.300 -0.007 0.000 1.239 325 M CA 0.242 55.538 55.300 -0.007 0.000 1.114 325 M CB 1.140 33.737 32.600 -0.005 0.000 1.641 325 M HN -0.116 nan 8.290 nan 0.000 0.453 326 I N 2.439 123.003 120.570 -0.010 0.000 2.379 326 I HA 0.026 4.195 4.170 -0.000 0.000 0.290 326 I C 0.923 177.036 176.117 -0.006 0.000 1.063 326 I CA 0.058 61.351 61.300 -0.010 0.000 1.351 326 I CB 0.861 38.852 38.000 -0.016 0.000 1.410 326 I HN 0.844 nan 8.210 nan 0.000 0.505 327 S N 3.519 119.217 115.700 -0.003 0.000 2.511 327 S HA 0.318 4.788 4.470 -0.000 0.000 0.214 327 S C 0.603 175.205 174.600 0.003 0.000 0.997 327 S CA -0.125 58.075 58.200 0.001 0.000 0.908 327 S CB 0.614 63.816 63.200 0.003 0.000 0.803 327 S HN 0.701 nan 8.310 nan 0.000 0.504 328 G N 0.411 109.211 108.800 0.001 0.000 2.766 328 G HA2 0.561 4.521 3.960 -0.000 0.000 0.297 328 G HA3 0.561 4.521 3.960 -0.000 0.000 0.297 328 G C -0.255 174.643 174.900 -0.003 0.000 1.431 328 G CA -0.937 44.166 45.100 0.004 0.000 1.042 328 G HN 0.109 nan 8.290 nan 0.000 0.542 329 R N 0.530 121.028 120.500 -0.004 0.000 2.487 329 R HA 0.152 4.492 4.340 -0.000 0.000 0.272 329 R C 0.270 176.565 176.300 -0.008 0.000 0.928 329 R CA 0.290 56.382 56.100 -0.014 0.000 1.077 329 R CB 1.053 31.340 30.300 -0.022 0.000 1.265 329 R HN 0.642 nan 8.270 nan 0.000 0.537 330 D N 0.321 120.724 120.400 0.006 0.000 2.433 330 D HA 0.033 4.673 4.640 -0.000 0.000 0.211 330 D C 0.418 176.731 176.300 0.022 0.000 1.114 330 D CA -0.112 53.897 54.000 0.016 0.000 0.837 330 D CB 0.347 41.160 40.800 0.022 0.000 0.984 330 D HN -0.201 nan 8.370 nan 0.000 0.505 331 V N 2.231 122.157 119.914 0.020 0.000 2.475 331 V HA -0.029 4.091 4.120 -0.000 0.000 0.292 331 V C 0.856 176.956 176.094 0.011 0.000 1.003 331 V CA 0.277 62.595 62.300 0.030 0.000 1.120 331 V CB -0.082 31.759 31.823 0.029 0.000 0.937 331 V HN 0.042 nan 8.190 nan 0.000 0.476 332 R N 4.797 125.302 120.500 0.008 0.000 2.254 332 R HA 0.345 4.685 4.340 -0.000 0.000 0.318 332 R C 0.433 176.659 176.300 -0.125 0.000 1.031 332 R CA -0.413 55.617 56.100 -0.118 0.000 0.905 332 R CB 1.286 31.443 30.300 -0.238 0.000 1.050 332 R HN 0.632 nan 8.270 nan 0.000 0.456 333 K N 0.896 121.208 120.400 -0.147 0.000 2.425 333 K HA 0.162 4.482 4.320 -0.000 0.000 0.201 333 K C -0.027 176.528 176.600 -0.074 0.000 1.128 333 K CA 0.192 56.457 56.287 -0.037 0.000 1.000 333 K CB 1.164 33.670 32.500 0.009 0.000 0.961 333 K HN 0.207 nan 8.250 nan 0.000 0.555 334 V N 2.082 121.859 119.914 -0.228 0.000 2.398 334 V HA 0.321 4.441 4.120 -0.000 0.000 0.286 334 V C -1.076 174.817 176.094 -0.336 0.000 1.026 334 V CA -0.632 61.583 62.300 -0.142 0.000 0.868 334 V CB 0.600 32.394 31.823 -0.049 0.000 0.982 334 V HN 0.061 nan 8.190 nan 0.000 0.443 335 Y N 3.628 123.987 120.300 0.099 0.000 2.499 335 Y HA 0.581 5.131 4.550 -0.000 0.000 0.347 335 Y C 0.269 176.230 175.900 0.101 0.000 0.987 335 Y CA -0.907 57.248 58.100 0.092 0.000 1.044 335 Y CB 1.913 40.428 38.460 0.093 0.000 1.245 335 Y HN 0.423 nan 8.280 nan 0.000 0.461 336 I N 2.073 122.791 120.570 0.248 0.000 2.441 336 I HA 0.094 4.264 4.170 -0.000 0.000 0.287 336 I C 0.757 176.972 176.117 0.164 0.000 1.049 336 I CA 0.201 61.605 61.300 0.173 0.000 1.381 336 I CB 1.320 39.385 38.000 0.109 0.000 1.409 336 I HN 0.857 nan 8.210 nan 0.000 0.523 337 T N -0.398 114.249 114.554 0.155 0.000 2.971 337 T HA 0.167 4.517 4.350 -0.000 0.000 0.252 337 T C 0.044 174.760 174.700 0.026 0.000 1.022 337 T CA -0.137 62.032 62.100 0.115 0.000 0.980 337 T CB 0.153 69.162 68.868 0.236 0.000 1.044 337 T HN 0.766 nan 8.240 nan 0.000 0.501 338 D N -0.375 120.055 120.400 0.049 0.000 2.865 338 D HA 0.109 4.749 4.640 -0.000 0.000 0.343 338 D C -0.587 175.722 176.300 0.015 0.000 1.372 338 D CA -0.483 53.529 54.000 0.020 0.000 0.862 338 D CB 0.095 40.898 40.800 0.003 0.000 1.425 338 D HN -0.210 nan 8.370 nan 0.000 0.501 339 D N -1.060 119.328 120.400 -0.020 0.000 2.265 339 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 339 D C 0.311 176.359 176.300 -0.419 0.000 0.977 339 D CA 1.482 55.352 54.000 -0.217 0.000 0.871 339 D CB 0.070 40.730 40.800 -0.233 0.000 0.925 339 D HN 0.376 nan 8.370 nan 0.000 0.485 340 Y N -0.888 119.475 120.300 0.104 0.000 2.738 340 Y HA 0.151 4.701 4.550 -0.000 0.000 0.249 340 Y C 0.398 176.423 175.900 0.208 0.000 1.157 340 Y CA -0.441 57.749 58.100 0.152 0.000 1.189 340 Y CB 0.909 39.481 38.460 0.188 0.000 1.262 340 Y HN -0.195 nan 8.280 nan 0.000 0.554 341 T N -1.632 113.093 114.554 0.285 0.000 2.883 341 T HA 0.922 5.272 4.350 -0.000 0.000 0.301 341 T C -0.906 173.939 174.700 0.241 0.000 1.158 341 T CA -0.768 61.514 62.100 0.303 0.000 1.007 341 T CB 2.232 71.304 68.868 0.340 0.000 1.186 341 T HN 0.109 nan 8.240 nan 0.000 0.499 342 A N 1.414 124.385 122.820 0.252 0.000 2.549 342 A HA 0.881 5.201 4.320 -0.000 0.000 0.297 342 A C -0.106 177.621 177.584 0.238 0.000 1.061 342 A CA -0.591 51.583 52.037 0.228 0.000 0.690 342 A CB 1.583 20.690 19.000 0.179 0.000 1.287 342 A HN 1.649 nan 8.150 nan 0.000 0.402 343 T N -0.627 114.078 114.554 0.251 0.000 2.829 343 T HA 0.770 5.120 4.350 -0.000 0.000 0.280 343 T C 0.056 174.885 174.700 0.216 0.000 0.999 343 T CA -0.016 62.226 62.100 0.236 0.000 0.983 343 T CB 1.642 70.676 68.868 0.278 0.000 0.968 343 T HN 1.697 nan 8.240 nan 0.000 0.446 344 G N 2.185 111.081 108.800 0.160 0.000 2.513 344 G HA2 0.658 4.618 3.960 -0.000 0.000 0.317 344 G HA3 0.658 4.618 3.960 -0.000 0.000 0.317 344 G C -1.310 173.635 174.900 0.076 0.000 1.277 344 G CA -0.855 44.315 45.100 0.117 0.000 0.955 344 G HN 0.750 nan 8.290 nan 0.000 0.484 345 I N 1.198 121.802 120.570 0.057 0.000 2.465 345 I HA 0.461 4.631 4.170 -0.000 0.000 0.291 345 I C 0.669 176.788 176.117 0.003 0.000 1.014 345 I CA -0.801 60.487 61.300 -0.019 0.000 1.093 345 I CB 2.348 40.297 38.000 -0.084 0.000 1.267 345 I HN 0.568 nan 8.210 nan 0.000 0.431 346 A N 4.910 127.724 122.820 -0.010 0.000 3.077 346 A HA 0.709 5.029 4.320 -0.000 0.000 0.255 346 A C 0.580 178.161 177.584 -0.004 0.000 1.728 346 A CA 0.308 52.347 52.037 0.004 0.000 1.383 346 A CB -1.241 17.764 19.000 0.008 0.000 1.097 346 A HN 0.871 nan 8.150 nan 0.000 0.634 347 G N -0.594 108.208 108.800 0.003 0.000 3.135 347 G HA2 0.575 4.535 3.960 -0.000 0.000 0.278 347 G HA3 0.575 4.535 3.960 -0.000 0.000 0.278 347 G C 0.136 175.048 174.900 0.020 0.000 1.302 347 G CA 0.222 45.322 45.100 0.000 0.000 0.880 347 G HN 0.683 nan 8.290 nan 0.000 0.574 348 T N -1.863 112.703 114.554 0.020 0.000 2.802 348 T HA 0.419 4.769 4.350 -0.000 0.000 0.305 348 T C 1.870 176.602 174.700 0.054 0.000 1.053 348 T CA 0.929 63.047 62.100 0.030 0.000 1.058 348 T CB 1.100 69.982 68.868 0.023 0.000 0.988 348 T HN 1.360 nan 8.240 nan 0.000 0.539 349 A N 2.073 124.929 122.820 0.060 0.000 1.892 349 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 349 A C 2.710 180.358 177.584 0.106 0.000 1.188 349 A CA 2.350 54.443 52.037 0.092 0.000 0.631 349 A CB -1.616 17.431 19.000 0.079 0.000 0.822 349 A HN 1.337 nan 8.150 nan 0.000 0.447 350 A N -0.758 122.103 122.820 0.068 0.000 1.873 350 A HA 0.040 4.360 4.320 -0.000 0.000 0.215 350 A C 2.227 179.845 177.584 0.058 0.000 1.186 350 A CA 1.707 53.776 52.037 0.052 0.000 0.616 350 A CB -1.014 18.006 19.000 0.034 0.000 0.823 350 A HN 0.454 nan 8.150 nan 0.000 0.442 351 V N 0.112 120.059 119.914 0.056 0.000 2.332 351 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 351 V C 3.034 179.190 176.094 0.104 0.000 1.055 351 V CA 2.053 64.388 62.300 0.058 0.000 1.038 351 V CB -1.343 30.491 31.823 0.019 0.000 0.651 351 V HN 0.616 nan 8.190 nan 0.000 0.450 352 A N 0.064 122.962 122.820 0.130 0.000 1.902 352 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 352 A C 2.327 180.052 177.584 0.236 0.000 1.181 352 A CA 2.185 54.356 52.037 0.223 0.000 0.623 352 A CB -0.564 18.603 19.000 0.279 0.000 0.818 352 A HN 0.423 nan 8.150 nan 0.000 0.443 353 V N -0.648 119.317 119.914 0.084 0.000 2.302 353 V HA -0.130 3.990 4.120 -0.000 0.000 0.243 353 V C 2.297 178.307 176.094 -0.140 0.000 1.036 353 V CA 1.615 63.746 62.300 -0.281 0.000 1.020 353 V CB -1.054 30.619 31.823 -0.249 0.000 0.657 353 V HN 0.401 nan 8.190 nan 0.000 0.453 354 E N -0.066 120.121 120.200 -0.022 0.000 2.160 354 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 354 E C 1.897 178.517 176.600 0.034 0.000 0.991 354 E CA 1.547 57.945 56.400 -0.003 0.000 0.810 354 E CB -0.332 29.384 29.700 0.026 0.000 0.742 354 E HN 0.702 nan 8.360 nan 0.000 0.466 355 F N 0.964 120.886 119.950 -0.048 0.000 2.118 355 F HA -0.041 4.486 4.527 -0.000 0.000 0.293 355 F C 2.305 178.102 175.800 -0.006 0.000 1.102 355 F CA 1.326 59.306 58.000 -0.034 0.000 1.247 355 F CB -0.304 38.670 39.000 -0.042 0.000 1.017 355 F HN -0.014 nan 8.300 nan 0.000 0.475 356 A N 0.818 123.694 122.820 0.095 0.000 1.892 356 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 356 A C 2.310 179.852 177.584 -0.070 0.000 1.188 356 A CA 2.131 54.187 52.037 0.031 0.000 0.631 356 A CB -1.057 18.002 19.000 0.099 0.000 0.822 356 A HN 0.502 nan 8.150 nan 0.000 0.447 357 R N -1.063 119.359 120.500 -0.129 0.000 2.094 357 R HA -0.180 4.160 4.340 -0.000 0.000 0.239 357 R C 2.082 178.316 176.300 -0.110 0.000 1.137 357 R CA 1.886 57.914 56.100 -0.121 0.000 0.943 357 R CB -0.467 29.759 30.300 -0.124 0.000 0.850 357 R HN 0.442 nan 8.270 nan 0.000 0.433 358 L N -0.037 121.103 121.223 -0.138 0.000 2.017 358 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 358 L C 2.007 178.793 176.870 -0.141 0.000 1.073 358 L CA 1.813 56.564 54.840 -0.148 0.000 0.745 358 L CB -1.014 40.937 42.059 -0.181 0.000 0.894 358 L HN 0.261 nan 8.230 nan 0.000 0.432 359 Y N 0.248 120.327 120.300 -0.368 0.000 2.200 359 Y HA -0.136 4.414 4.550 -0.000 0.000 0.290 359 Y C 2.410 178.206 175.900 -0.173 0.000 1.137 359 Y CA 1.476 59.380 58.100 -0.327 0.000 1.163 359 Y CB -0.762 37.453 38.460 -0.408 0.000 0.988 359 Y HN 0.245 nan 8.280 nan 0.000 0.518 360 A N -0.746 121.992 122.820 -0.138 0.000 1.940 360 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 360 A C 2.421 179.913 177.584 -0.152 0.000 1.176 360 A CA 1.983 53.916 52.037 -0.173 0.000 0.631 360 A CB -1.320 17.639 19.000 -0.070 0.000 0.814 360 A HN 0.323 nan 8.150 nan 0.000 0.446 361 V N 0.008 119.854 119.914 -0.114 0.000 2.295 361 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 361 V C 2.524 178.581 176.094 -0.062 0.000 1.049 361 V CA 2.223 64.478 62.300 -0.075 0.000 1.024 361 V CB -0.706 31.069 31.823 -0.079 0.000 0.648 361 V HN 0.599 nan 8.190 nan 0.000 0.447 362 E N -0.166 119.965 120.200 -0.115 0.000 2.058 362 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 362 E C 2.270 178.836 176.600 -0.056 0.000 0.997 362 E CA 1.597 57.948 56.400 -0.081 0.000 0.801 362 E CB -0.229 29.409 29.700 -0.104 0.000 0.746 362 E HN 0.505 nan 8.360 nan 0.000 0.450 363 L N 0.426 121.513 121.223 -0.228 0.000 2.012 363 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 363 L C 2.728 179.583 176.870 -0.024 0.000 1.073 363 L CA 1.679 56.393 54.840 -0.209 0.000 0.748 363 L CB -0.501 41.330 42.059 -0.380 0.000 0.891 363 L HN 0.209 nan 8.230 nan 0.000 0.431 364 E N -0.707 119.481 120.200 -0.021 0.000 2.072 364 E HA -0.279 4.071 4.350 -0.000 0.000 0.191 364 E C 2.260 178.899 176.600 0.065 0.000 0.985 364 E CA 0.996 57.410 56.400 0.022 0.000 0.801 364 E CB -0.197 29.505 29.700 0.003 0.000 0.750 364 E HN 0.442 nan 8.360 nan 0.000 0.452 365 H N -0.533 118.529 119.070 -0.013 0.000 2.289 365 H HA -0.257 4.299 4.556 -0.000 0.000 0.294 365 H C 2.000 177.339 175.328 0.019 0.000 1.095 365 H CA 2.205 58.250 56.048 -0.005 0.000 1.256 365 H CB -0.406 29.351 29.762 -0.009 0.000 1.359 365 H HN 0.405 nan 8.280 nan 0.000 0.487 366 Y N 1.395 121.689 120.300 -0.012 0.000 2.165 366 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 366 Y C 2.849 178.692 175.900 -0.095 0.000 1.155 366 Y CA 2.168 60.228 58.100 -0.067 0.000 1.164 366 Y CB -0.321 38.122 38.460 -0.028 0.000 0.978 366 Y HN 0.337 nan 8.280 nan 0.000 0.513 367 E N 0.244 120.510 120.200 0.110 0.000 2.077 367 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 367 E C 2.062 178.600 176.600 -0.104 0.000 0.989 367 E CA 1.456 57.871 56.400 0.025 0.000 0.800 367 E CB -0.076 29.670 29.700 0.077 0.000 0.746 367 E HN 0.505 nan 8.360 nan 0.000 0.452 368 K N 0.152 120.483 120.400 -0.116 0.000 2.097 368 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 368 K C 2.273 178.751 176.600 -0.202 0.000 1.049 368 K CA 1.041 57.247 56.287 -0.135 0.000 0.933 368 K CB -0.068 32.361 32.500 -0.119 0.000 0.717 368 K HN 0.240 nan 8.250 nan 0.000 0.442 369 L N 0.709 121.744 121.223 -0.313 0.000 2.109 369 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 369 L C 1.742 178.427 176.870 -0.309 0.000 1.086 369 L CA 1.022 55.664 54.840 -0.328 0.000 0.760 369 L CB -0.026 41.781 42.059 -0.420 0.000 0.910 369 L HN 0.140 nan 8.230 nan 0.000 0.437 370 E N -0.953 119.001 120.200 -0.410 0.000 2.498 370 E HA 0.148 4.498 4.350 -0.000 0.000 0.203 370 E C 1.475 177.954 176.600 -0.203 0.000 1.013 370 E CA 0.737 56.911 56.400 -0.376 0.000 0.927 370 E CB 1.087 30.370 29.700 -0.695 0.000 1.012 370 E HN 0.414 nan 8.360 nan 0.000 0.482 371 G N 1.247 109.956 108.800 -0.151 0.000 2.320 371 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.242 371 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.242 371 G C 0.551 175.443 174.900 -0.014 0.000 1.033 371 G CA 0.582 45.642 45.100 -0.067 0.000 0.620 371 G HN 0.339 nan 8.290 nan 0.000 0.517 372 V N -2.748 117.171 119.914 0.009 0.000 3.040 372 V HA 0.910 5.030 4.120 -0.000 0.000 0.312 372 V C -2.706 173.506 176.094 0.197 0.000 1.115 372 V CA -2.560 59.798 62.300 0.096 0.000 0.998 372 V CB 2.021 33.916 31.823 0.119 0.000 1.042 372 V HN 0.086 nan 8.190 nan 0.000 0.433 373 P HA 0.406 nan 4.420 nan 0.000 0.274 373 P C -0.326 177.036 177.300 0.104 0.000 1.237 373 P CA -0.449 62.749 63.100 0.162 0.000 0.793 373 P CB 0.475 32.228 31.700 0.088 0.000 0.977 374 L N 0.988 122.140 121.223 -0.118 0.000 2.483 374 L HA 0.105 4.445 4.340 -0.000 0.000 0.276 374 L C 1.400 178.155 176.870 -0.193 0.000 1.213 374 L CA 0.024 54.666 54.840 -0.330 0.000 0.843 374 L CB -0.141 41.602 42.059 -0.527 0.000 1.107 374 L HN 0.505 nan 8.230 nan 0.000 0.487 375 T N -1.070 113.380 114.554 -0.173 0.000 2.795 375 T HA -0.051 4.299 4.350 -0.000 0.000 0.314 375 T C 0.947 175.580 174.700 -0.112 0.000 1.069 375 T CA -0.185 61.822 62.100 -0.156 0.000 1.071 375 T CB 0.412 69.232 68.868 -0.081 0.000 0.988 375 T HN 0.435 nan 8.240 nan 0.000 0.543 376 F N 1.837 121.674 119.950 -0.189 0.000 2.095 376 F HA -0.002 4.525 4.527 0.000 0.000 0.298 376 F C 2.676 178.392 175.800 -0.140 0.000 1.104 376 F CA 1.870 59.787 58.000 -0.138 0.000 1.232 376 F CB -1.115 37.814 39.000 -0.119 0.000 0.987 376 F HN 0.793 nan 8.300 nan 0.000 0.475 377 A N 0.243 123.023 122.820 -0.067 0.000 1.927 377 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 377 A C 2.531 179.941 177.584 -0.290 0.000 1.185 377 A CA 2.044 53.963 52.037 -0.196 0.000 0.639 377 A CB -1.854 17.085 19.000 -0.102 0.000 0.820 377 A HN 0.523 nan 8.150 nan 0.000 0.451 378 G N -0.484 108.172 108.800 -0.241 0.000 2.446 378 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 378 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 378 G C 1.660 176.382 174.900 -0.297 0.000 1.168 378 G CA 1.146 46.086 45.100 -0.266 0.000 0.771 378 G HN 0.609 nan 8.290 nan 0.000 0.551 379 K N -0.015 120.184 120.400 -0.334 0.000 2.032 379 K HA -0.035 4.285 4.320 -0.000 0.000 0.209 379 K C 2.436 178.900 176.600 -0.225 0.000 1.048 379 K CA 1.207 57.327 56.287 -0.278 0.000 0.927 379 K CB -0.303 31.992 32.500 -0.342 0.000 0.712 379 K HN 0.330 nan 8.250 nan 0.000 0.441 380 I N 1.366 121.662 120.570 -0.457 0.000 2.226 380 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 380 I C 2.308 178.224 176.117 -0.335 0.000 1.100 380 I CA 1.014 62.059 61.300 -0.424 0.000 1.374 380 I CB -0.388 37.222 38.000 -0.650 0.000 1.057 380 I HN 0.232 nan 8.210 nan 0.000 0.413 381 N N 1.141 119.631 118.700 -0.351 0.000 2.025 381 N HA -0.207 4.533 4.740 -0.000 0.000 0.194 381 N C 1.941 177.388 175.510 -0.105 0.000 1.044 381 N CA 1.593 54.496 53.050 -0.245 0.000 0.851 381 N CB -0.059 38.309 38.487 -0.198 0.000 1.036 381 N HN 0.045 nan 8.380 nan 0.000 0.422 382 R N 0.714 121.169 120.500 -0.075 0.000 2.103 382 R HA -0.117 4.223 4.340 -0.000 0.000 0.242 382 R C 2.225 178.565 176.300 0.067 0.000 1.142 382 R CA 0.631 56.734 56.100 0.006 0.000 0.960 382 R CB -1.478 28.825 30.300 0.005 0.000 0.858 382 R HN 0.405 nan 8.270 nan 0.000 0.439 383 L N 0.342 121.618 121.223 0.088 0.000 1.989 383 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 383 L C 2.293 179.143 176.870 -0.033 0.000 1.071 383 L CA 1.928 56.711 54.840 -0.095 0.000 0.749 383 L CB -0.564 41.373 42.059 -0.202 0.000 0.890 383 L HN 0.220 nan 8.230 nan 0.000 0.431 384 A N -0.033 122.856 122.820 0.115 0.000 1.902 384 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 384 A C 2.087 179.746 177.584 0.124 0.000 1.181 384 A CA 1.757 53.956 52.037 0.270 0.000 0.623 384 A CB -0.703 18.494 19.000 0.330 0.000 0.818 384 A HN 0.480 nan 8.150 nan 0.000 0.443 385 I N -0.899 119.712 120.570 0.068 0.000 2.127 385 I HA -0.344 3.826 4.170 -0.000 0.000 0.241 385 I C 2.740 178.877 176.117 0.034 0.000 1.075 385 I CA 2.126 63.456 61.300 0.050 0.000 1.334 385 I CB -0.283 37.734 38.000 0.029 0.000 1.040 385 I HN 0.532 nan 8.210 nan 0.000 0.405 386 M N 0.396 120.007 119.600 0.018 0.000 2.082 386 M HA -0.230 4.250 4.480 -0.000 0.000 0.258 386 M C 2.280 178.610 176.300 0.051 0.000 1.069 386 M CA 1.959 57.269 55.300 0.016 0.000 1.102 386 M CB -0.092 32.488 32.600 -0.033 0.000 1.336 386 M HN 0.040 nan 8.290 nan 0.000 0.404 387 V N 0.710 120.626 119.914 0.003 0.000 2.261 387 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 387 V C 2.395 178.476 176.094 -0.021 0.000 1.047 387 V CA 2.244 64.499 62.300 -0.076 0.000 1.015 387 V CB -0.831 30.767 31.823 -0.376 0.000 0.642 387 V HN 0.517 nan 8.190 nan 0.000 0.446 388 R N 0.014 120.530 120.500 0.026 0.000 2.127 388 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 388 R C 2.435 178.753 176.300 0.031 0.000 1.134 388 R CA 1.364 57.492 56.100 0.045 0.000 0.975 388 R CB -0.837 29.508 30.300 0.075 0.000 0.865 388 R HN 0.618 nan 8.270 nan 0.000 0.447 389 G N 1.105 109.923 108.800 0.030 0.000 2.442 389 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 389 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 389 G C 1.170 176.083 174.900 0.021 0.000 1.141 389 G CA 0.805 45.919 45.100 0.025 0.000 0.763 389 G HN 0.273 nan 8.290 nan 0.000 0.554 390 N N -0.051 118.663 118.700 0.024 0.000 2.424 390 N HA 0.114 4.854 4.740 -0.000 0.000 0.178 390 N C 1.992 177.502 175.510 0.001 0.000 1.060 390 N CA 0.219 53.280 53.050 0.019 0.000 0.901 390 N CB 0.105 38.613 38.487 0.034 0.000 0.979 390 N HN 0.296 nan 8.380 nan 0.000 0.451 391 L N 0.025 121.247 121.223 -0.002 0.000 2.446 391 L HA 0.205 4.545 4.340 -0.000 0.000 0.219 391 L C 2.031 178.904 176.870 0.005 0.000 1.116 391 L CA 0.129 54.967 54.840 -0.003 0.000 0.844 391 L CB -0.196 41.862 42.059 -0.002 0.000 0.970 391 L HN 0.026 nan 8.230 nan 0.000 0.457 392 A N 0.509 123.335 122.820 0.010 0.000 2.131 392 A HA 0.105 4.425 4.320 -0.000 0.000 0.220 392 A C 1.367 178.955 177.584 0.006 0.000 1.158 392 A CA 1.320 53.363 52.037 0.010 0.000 0.665 392 A CB -0.390 18.617 19.000 0.013 0.000 0.795 392 A HN 0.356 nan 8.150 nan 0.000 0.460 400 A N 1.721 124.474 122.820 -0.112 0.000 2.506 400 A HA 0.680 5.000 4.320 -0.000 0.000 0.320 400 A C -0.413 177.026 177.584 -0.240 0.000 1.424 400 A CA -0.187 51.754 52.037 -0.161 0.000 1.044 400 A CB 0.177 19.063 19.000 -0.191 0.000 1.140 400 A HN 0.250 nan 8.150 nan 0.000 0.538 401 L N 4.605 125.733 121.223 -0.159 0.000 2.257 401 L HA 0.428 4.768 4.340 -0.000 0.000 0.290 401 L C -2.192 174.605 176.870 -0.121 0.000 1.044 401 L CA -2.094 52.664 54.840 -0.136 0.000 0.810 401 L CB 0.629 42.682 42.059 -0.010 0.000 1.193 401 L HN 0.379 nan 8.230 nan 0.000 0.425 402 P HA 0.311 nan 4.420 nan 0.000 0.274 402 P C -0.753 176.628 177.300 0.135 0.000 1.237 402 P CA -0.534 62.488 63.100 -0.129 0.000 0.793 402 P CB 1.198 32.715 31.700 -0.306 0.000 0.977 403 L N 2.214 123.519 121.223 0.138 0.000 2.376 403 L HA 0.470 4.810 4.340 -0.000 0.000 0.275 403 L C -1.175 175.810 176.870 0.191 0.000 0.987 403 L CA -1.074 53.872 54.840 0.177 0.000 0.828 403 L CB 1.514 43.648 42.059 0.125 0.000 1.249 403 L HN 0.268 nan 8.230 nan 0.000 0.409 404 L N 4.974 126.334 121.223 0.229 0.000 2.296 404 L HA 0.794 5.134 4.340 -0.000 0.000 0.286 404 L C -0.418 176.597 176.870 0.242 0.000 1.023 404 L CA 0.068 55.047 54.840 0.232 0.000 0.812 404 L CB 1.609 43.809 42.059 0.235 0.000 1.223 404 L HN 0.643 nan 8.230 nan 0.000 0.421 405 A N 3.449 126.414 122.820 0.242 0.000 2.330 405 A HA 0.941 5.261 4.320 -0.000 0.000 0.327 405 A C -0.196 177.563 177.584 0.292 0.000 1.155 405 A CA 0.130 52.307 52.037 0.233 0.000 0.803 405 A CB 1.228 20.339 19.000 0.186 0.000 1.208 405 A HN 0.973 nan 8.150 nan 0.000 0.477 406 G N -0.571 108.397 108.800 0.280 0.000 2.684 406 G HA2 0.533 4.493 3.960 -0.000 0.000 0.290 406 G HA3 0.533 4.493 3.960 -0.000 0.000 0.290 406 G C -2.090 172.889 174.900 0.132 0.000 1.425 406 G CA -0.407 44.892 45.100 0.331 0.000 0.822 406 G HN 0.812 nan 8.290 nan 0.000 0.482 407 Y N 0.657 120.985 120.300 0.047 0.000 2.350 407 Y HA 0.536 5.086 4.550 -0.000 0.000 0.338 407 Y C -1.063 174.706 175.900 -0.219 0.000 0.961 407 Y CA -0.832 57.221 58.100 -0.079 0.000 1.100 407 Y CB 2.356 40.885 38.460 0.115 0.000 1.179 407 Y HN 0.458 nan 8.280 nan 0.000 0.454 408 D N 6.591 126.627 120.400 -0.605 0.000 2.428 408 D HA 0.154 4.794 4.640 -0.000 0.000 0.221 408 D C 1.192 177.267 176.300 -0.375 0.000 1.123 408 D CA -0.206 53.523 54.000 -0.453 0.000 0.869 408 D CB 0.497 41.001 40.800 -0.494 0.000 1.032 408 D HN 0.648 nan 8.370 nan 0.000 0.506 409 I N 1.233 121.675 120.570 -0.214 0.000 2.394 409 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 409 I C 0.945 177.116 176.117 0.090 0.000 1.136 409 I CA 0.769 62.038 61.300 -0.052 0.000 1.425 409 I CB -0.534 37.393 38.000 -0.120 0.000 1.079 409 I HN 0.257 nan 8.210 nan 0.000 0.425 410 H N 2.164 121.165 119.070 -0.114 0.000 2.567 410 H HA 0.340 4.896 4.556 -0.000 0.000 0.276 410 H C 1.081 176.354 175.328 -0.091 0.000 1.016 410 H CA -0.179 55.824 56.048 -0.075 0.000 1.186 410 H CB -0.676 29.059 29.762 -0.045 0.000 1.351 410 H HN 0.455 nan 8.280 nan 0.000 0.605 411 A N 0.576 123.376 122.820 -0.034 0.000 2.440 411 A HA 0.239 4.559 4.320 -0.000 0.000 0.251 411 A C 1.629 179.170 177.584 -0.072 0.000 1.089 411 A CA 0.266 52.246 52.037 -0.094 0.000 0.779 411 A CB 0.337 19.208 19.000 -0.215 0.000 1.022 411 A HN 0.466 nan 8.150 nan 0.000 0.492 412 S N 1.588 117.255 115.700 -0.054 0.000 2.353 412 S HA -0.157 4.313 4.470 -0.000 0.000 0.222 412 S C 0.648 175.222 174.600 -0.043 0.000 1.035 412 S CA 1.473 59.649 58.200 -0.040 0.000 1.025 412 S CB -0.390 62.791 63.200 -0.031 0.000 0.902 412 S HN 0.805 nan 8.310 nan 0.000 0.440 413 D N 2.511 122.876 120.400 -0.059 0.000 2.373 413 D HA 0.412 5.052 4.640 -0.000 0.000 0.227 413 D C -2.155 174.099 176.300 -0.077 0.000 1.091 413 D CA -2.721 51.248 54.000 -0.051 0.000 0.840 413 D CB 1.590 42.363 40.800 -0.045 0.000 1.060 413 D HN -0.033 nan 8.370 nan 0.000 0.502 414 P HA -0.092 nan 4.420 nan 0.000 0.226 414 P C 1.219 178.526 177.300 0.012 0.000 1.153 414 P CA 0.662 63.762 63.100 -0.000 0.000 0.777 414 P CB 0.385 32.138 31.700 0.088 0.000 0.794 415 Q N -0.201 119.598 119.800 -0.003 0.000 2.079 415 Q HA -0.045 4.295 4.340 -0.000 0.000 0.200 415 Q C 1.299 177.273 176.000 -0.044 0.000 0.974 415 Q CA 1.683 57.489 55.803 0.005 0.000 0.840 415 Q CB -0.646 28.098 28.738 0.009 0.000 0.898 415 Q HN 0.343 nan 8.270 nan 0.000 0.430 416 S N -1.138 114.511 115.700 -0.086 0.000 2.484 416 S HA 0.570 5.040 4.470 -0.000 0.000 0.242 416 S C 0.766 175.235 174.600 -0.219 0.000 1.158 416 S CA 0.037 58.167 58.200 -0.117 0.000 1.162 416 S CB 0.839 63.993 63.200 -0.077 0.000 0.850 416 S HN 0.235 nan 8.310 nan 0.000 0.477 417 A N 0.886 123.498 122.820 -0.348 0.000 2.275 417 A HA 0.595 4.915 4.320 -0.000 0.000 0.212 417 A C 1.278 178.461 177.584 -0.669 0.000 1.201 417 A CA 0.077 51.731 52.037 -0.638 0.000 0.843 417 A CB -0.566 17.761 19.000 -1.122 0.000 0.873 417 A HN 0.707 nan 8.150 nan 0.000 0.492 418 G N 0.267 108.842 108.800 -0.373 0.000 2.441 418 G HA2 0.448 4.408 3.960 -0.000 0.000 0.243 418 G HA3 0.448 4.408 3.960 -0.000 0.000 0.243 418 G C -0.152 174.608 174.900 -0.235 0.000 1.281 418 G CA -0.310 44.657 45.100 -0.221 0.000 0.854 418 G HN 0.243 nan 8.290 nan 0.000 0.560 419 R N 1.271 121.649 120.500 -0.204 0.000 2.621 419 R HA 0.461 4.801 4.340 -0.000 0.000 0.284 419 R C -0.937 175.378 176.300 0.024 0.000 0.998 419 R CA -0.695 55.292 56.100 -0.187 0.000 0.895 419 R CB 2.238 32.181 30.300 -0.595 0.000 1.195 419 R HN 0.477 nan 8.270 nan 0.000 0.450 420 I N 2.234 122.845 120.570 0.067 0.000 2.499 420 I HA 0.436 4.606 4.170 -0.000 0.000 0.288 420 I C -0.575 175.621 176.117 0.133 0.000 1.048 420 I CA -1.121 60.248 61.300 0.115 0.000 1.062 420 I CB 2.469 40.511 38.000 0.071 0.000 1.238 420 I HN 0.087 nan 8.210 nan 0.000 0.426 421 V N 4.634 124.646 119.914 0.164 0.000 2.577 421 V HA 0.536 4.656 4.120 -0.000 0.000 0.303 421 V C -0.123 176.018 176.094 0.079 0.000 1.042 421 V CA -0.440 61.928 62.300 0.113 0.000 0.872 421 V CB 2.026 33.928 31.823 0.132 0.000 0.998 421 V HN 0.897 nan 8.190 nan 0.000 0.423 422 S N 3.622 119.303 115.700 -0.033 0.000 2.677 422 S HA 0.893 5.363 4.470 -0.000 0.000 0.304 422 S C -1.188 173.312 174.600 -0.167 0.000 1.108 422 S CA -0.685 57.537 58.200 0.037 0.000 0.944 422 S CB 2.050 65.274 63.200 0.040 0.000 1.127 422 S HN 0.283 nan 8.310 nan 0.000 0.511 423 F N 1.339 121.310 119.950 0.035 0.000 2.520 423 F HA 0.451 4.978 4.527 -0.000 0.000 0.322 423 F C 0.328 176.126 175.800 -0.005 0.000 1.103 423 F CA -0.820 57.198 58.000 0.031 0.000 0.926 423 F CB 1.544 40.558 39.000 0.023 0.000 1.154 423 F HN 0.771 nan 8.300 nan 0.000 0.453 424 D N 1.302 121.771 120.400 0.115 0.000 2.433 424 D HA 0.351 4.991 4.640 -0.000 0.000 0.255 424 D C 1.193 177.532 176.300 0.065 0.000 1.226 424 D CA -0.268 53.762 54.000 0.050 0.000 1.015 424 D CB 0.389 41.181 40.800 -0.013 0.000 1.091 424 D HN 0.548 nan 8.370 nan 0.000 0.527 425 A N 0.134 122.969 122.820 0.026 0.000 1.958 425 A HA -0.060 4.260 4.320 -0.000 0.000 0.221 425 A C 2.006 179.605 177.584 0.024 0.000 1.178 425 A CA 2.488 54.535 52.037 0.017 0.000 0.642 425 A CB -1.237 17.764 19.000 0.002 0.000 0.816 425 A HN 0.778 nan 8.150 nan 0.000 0.453 426 A N -2.053 120.785 122.820 0.031 0.000 2.415 426 A HA 0.462 4.782 4.320 -0.000 0.000 0.248 426 A C 1.559 179.185 177.584 0.070 0.000 1.299 426 A CA 0.960 53.017 52.037 0.035 0.000 0.899 426 A CB -0.990 18.021 19.000 0.017 0.000 0.997 426 A HN 1.971 nan 8.150 nan 0.000 0.506 427 G N -1.291 107.580 108.800 0.119 0.000 2.143 427 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.248 427 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.248 427 G C 0.577 175.674 174.900 0.329 0.000 0.991 427 G CA 0.161 45.388 45.100 0.211 0.000 0.689 427 G HN 1.419 nan 8.290 nan 0.000 0.522 428 G N 0.266 109.185 108.800 0.199 0.000 2.338 428 G HA2 0.545 4.505 3.960 -0.000 0.000 0.298 428 G HA3 0.545 4.505 3.960 -0.000 0.000 0.298 428 G C 0.723 175.594 174.900 -0.048 0.000 1.140 428 G CA -0.193 44.953 45.100 0.077 0.000 0.860 428 G HN 0.836 nan 8.290 nan 0.000 0.470 429 W N 1.626 122.773 121.300 -0.257 0.000 2.129 429 W HA 0.519 5.179 4.660 -0.000 0.000 0.349 429 W C -0.618 175.658 176.519 -0.405 0.000 1.279 429 W CA -1.213 55.694 57.345 -0.731 0.000 1.306 429 W CB 0.415 29.452 29.460 -0.705 0.000 1.140 429 W HN 0.471 nan 8.180 nan 0.000 0.613 430 N N 1.289 119.837 118.700 -0.253 0.000 2.455 430 N HA 0.334 5.074 4.740 -0.000 0.000 0.285 430 N C -1.520 173.978 175.510 -0.019 0.000 1.080 430 N CA -0.618 52.297 53.050 -0.226 0.000 0.932 430 N CB 1.868 40.224 38.487 -0.219 0.000 1.610 430 N HN 0.318 nan 8.380 nan 0.000 0.493 431 I N 2.190 122.786 120.570 0.043 0.000 2.365 431 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 431 I C -0.058 176.059 176.117 -0.000 0.000 1.004 431 I CA -0.527 60.829 61.300 0.093 0.000 1.311 431 I CB 1.248 39.352 38.000 0.174 0.000 1.401 431 I HN 0.388 nan 8.210 nan 0.000 0.491 432 E N 6.165 126.360 120.200 -0.008 0.000 2.105 432 E HA 0.150 4.500 4.350 -0.000 0.000 0.285 432 E C 0.004 176.562 176.600 -0.070 0.000 1.055 432 E CA 0.041 56.403 56.400 -0.063 0.000 0.843 432 E CB 0.988 30.645 29.700 -0.072 0.000 1.067 432 E HN 0.524 nan 8.360 nan 0.000 0.398 433 E N 1.601 121.747 120.200 -0.090 0.000 2.498 433 E HA 0.030 4.380 4.350 -0.000 0.000 0.203 433 E C 0.742 177.277 176.600 -0.108 0.000 1.013 433 E CA 0.010 56.364 56.400 -0.076 0.000 0.927 433 E CB 0.494 30.160 29.700 -0.056 0.000 1.012 433 E HN 0.406 nan 8.360 nan 0.000 0.482 434 E N -0.050 120.034 120.200 -0.194 0.000 2.427 434 E HA -0.023 4.327 4.350 -0.000 0.000 0.196 434 E C 1.183 177.544 176.600 -0.399 0.000 1.028 434 E CA 0.585 56.802 56.400 -0.304 0.000 0.864 434 E CB 0.388 29.812 29.700 -0.460 0.000 0.813 434 E HN 0.391 nan 8.360 nan 0.000 0.514 435 G N 0.643 109.269 108.800 -0.290 0.000 2.279 435 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.223 435 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.223 435 G C 0.017 174.757 174.900 -0.267 0.000 1.015 435 G CA 0.364 45.334 45.100 -0.217 0.000 0.621 435 G HN 0.324 nan 8.290 nan 0.000 0.506 436 Y N -1.363 118.747 120.300 -0.316 0.000 2.677 436 Y HA 0.907 5.457 4.550 -0.000 0.000 0.334 436 Y C -0.450 175.384 175.900 -0.110 0.000 1.154 436 Y CA -1.103 56.867 58.100 -0.217 0.000 1.070 436 Y CB 1.262 39.542 38.460 -0.301 0.000 1.294 436 Y HN 0.489 nan 8.280 nan 0.000 0.475 437 Q N 0.998 120.900 119.800 0.171 0.000 2.721 437 Q HA 0.791 5.131 4.340 -0.000 0.000 0.282 437 Q C -2.179 173.894 176.000 0.122 0.000 0.932 437 Q CA -0.121 55.742 55.803 0.101 0.000 0.816 437 Q CB 2.210 30.966 28.738 0.031 0.000 1.506 437 Q HN 1.407 nan 8.270 nan 0.000 0.399 438 A N 0.898 123.773 122.820 0.092 0.000 2.574 438 A HA 0.854 5.174 4.320 -0.000 0.000 0.297 438 A C -1.347 176.270 177.584 0.055 0.000 1.062 438 A CA 0.010 52.094 52.037 0.079 0.000 0.686 438 A CB 1.216 20.264 19.000 0.081 0.000 1.285 438 A HN 1.424 nan 8.150 nan 0.000 0.403 439 V N -1.126 118.819 119.914 0.052 0.000 3.102 439 V HA 1.037 5.157 4.120 -0.000 0.000 0.312 439 V C 0.331 176.444 176.094 0.032 0.000 1.135 439 V CA 0.061 62.383 62.300 0.037 0.000 1.022 439 V CB 0.986 32.834 31.823 0.041 0.000 1.056 439 V HN 2.973 nan 8.190 nan 0.000 0.436 440 G N 1.839 110.651 108.800 0.020 0.000 2.566 440 G HA2 0.059 4.019 3.960 -0.000 0.000 0.599 440 G HA3 0.059 4.019 3.960 -0.000 0.000 0.599 440 G C 0.582 175.497 174.900 0.024 0.000 1.292 440 G CA 0.400 45.512 45.100 0.021 0.000 0.922 440 G HN 2.323 nan 8.290 nan 0.000 0.514 441 S N -1.144 114.576 115.700 0.034 0.000 2.382 441 S HA 0.109 4.579 4.470 -0.000 0.000 0.228 441 S C 2.281 176.938 174.600 0.095 0.000 1.027 441 S CA 2.050 60.279 58.200 0.049 0.000 0.991 441 S CB -0.261 62.972 63.200 0.054 0.000 0.823 441 S HN 2.185 nan 8.310 nan 0.000 0.469 442 G N 1.284 110.162 108.800 0.130 0.000 3.181 442 G HA2 0.181 4.141 3.960 -0.000 0.000 0.219 442 G HA3 0.181 4.141 3.960 -0.000 0.000 0.219 442 G C 1.317 176.311 174.900 0.156 0.000 1.182 442 G CA 0.417 45.671 45.100 0.258 0.000 0.791 442 G HN 0.675 nan 8.290 nan 0.000 0.537 443 S N 0.175 115.901 115.700 0.042 0.000 2.399 443 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 443 S C 2.173 176.752 174.600 -0.035 0.000 1.022 443 S CA 0.445 58.655 58.200 0.016 0.000 0.983 443 S CB -0.245 62.957 63.200 0.004 0.000 0.803 443 S HN 0.235 nan 8.310 nan 0.000 0.480 444 L N -0.469 120.646 121.223 -0.180 0.000 2.056 444 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 444 L C 2.488 179.218 176.870 -0.234 0.000 1.078 444 L CA 1.581 56.252 54.840 -0.282 0.000 0.749 444 L CB -0.801 40.953 42.059 -0.507 0.000 0.901 444 L HN 0.330 nan 8.230 nan 0.000 0.433 445 F N 0.121 120.077 119.950 0.009 0.000 2.186 445 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 445 F C 2.660 178.462 175.800 0.003 0.000 1.090 445 F CA 1.004 59.006 58.000 0.004 0.000 1.307 445 F CB -1.107 37.891 39.000 -0.004 0.000 1.019 445 F HN 0.017 nan 8.300 nan 0.000 0.489 446 A N 0.269 123.195 122.820 0.177 0.000 1.873 446 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 446 A C 2.263 179.866 177.584 0.031 0.000 1.186 446 A CA 1.615 53.711 52.037 0.099 0.000 0.616 446 A CB -0.684 18.371 19.000 0.091 0.000 0.823 446 A HN 0.297 nan 8.150 nan 0.000 0.442 447 K N -0.215 120.210 120.400 0.042 0.000 2.063 447 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 447 K C 2.299 178.901 176.600 0.004 0.000 1.048 447 K CA 1.555 57.877 56.287 0.058 0.000 0.928 447 K CB -0.192 32.390 32.500 0.135 0.000 0.713 447 K HN 0.418 nan 8.250 nan 0.000 0.442 448 S N 0.171 115.886 115.700 0.024 0.000 2.423 448 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 448 S C 1.920 176.524 174.600 0.006 0.000 1.014 448 S CA 1.140 59.357 58.200 0.028 0.000 0.965 448 S CB -0.039 63.188 63.200 0.045 0.000 0.785 448 S HN 0.329 nan 8.310 nan 0.000 0.495 449 S N 1.351 117.052 115.700 0.002 0.000 2.362 449 S HA 0.045 4.515 4.470 -0.000 0.000 0.221 449 S C 1.915 176.461 174.600 -0.090 0.000 1.032 449 S CA 0.782 58.979 58.200 -0.005 0.000 0.973 449 S CB -0.292 62.930 63.200 0.037 0.000 0.849 449 S HN 0.431 nan 8.310 nan 0.000 0.465 450 M N 1.079 120.546 119.600 -0.221 0.000 2.159 450 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 450 M C 2.329 178.324 176.300 -0.509 0.000 1.063 450 M CA 1.569 56.596 55.300 -0.456 0.000 1.110 450 M CB -0.425 31.662 32.600 -0.856 0.000 1.374 450 M HN 0.331 nan 8.290 nan 0.000 0.411 451 K N 0.634 120.790 120.400 -0.406 0.000 2.089 451 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 451 K C 1.874 178.491 176.600 0.028 0.000 1.048 451 K CA 1.450 57.704 56.287 -0.055 0.000 0.926 451 K CB 0.118 32.662 32.500 0.073 0.000 0.714 451 K HN 0.167 nan 8.250 nan 0.000 0.448 452 K N 0.048 120.449 120.400 0.001 0.000 2.186 452 K HA 0.003 4.323 4.320 -0.000 0.000 0.202 452 K C 1.923 178.545 176.600 0.036 0.000 1.052 452 K CA 0.763 57.068 56.287 0.030 0.000 0.965 452 K CB 0.212 32.727 32.500 0.024 0.000 0.746 452 K HN 0.270 nan 8.250 nan 0.000 0.457 453 L N -0.553 120.683 121.223 0.022 0.000 2.554 453 L HA 0.057 4.397 4.340 -0.000 0.000 0.225 453 L C 2.023 178.944 176.870 0.084 0.000 1.104 453 L CA 0.021 54.883 54.840 0.036 0.000 0.866 453 L CB -0.226 41.844 42.059 0.019 0.000 1.047 453 L HN -0.007 nan 8.230 nan 0.000 0.468 454 Y N 1.781 122.055 120.300 -0.043 0.000 2.224 454 Y HA -0.276 4.274 4.550 0.000 0.000 0.289 454 Y C 2.847 178.777 175.900 0.050 0.000 1.146 454 Y CA 1.170 59.278 58.100 0.013 0.000 1.182 454 Y CB -0.285 38.218 38.460 0.073 0.000 0.983 454 Y HN 0.280 nan 8.280 nan 0.000 0.524 455 S N -0.374 115.343 115.700 0.028 0.000 2.407 455 S HA -0.331 4.139 4.470 -0.000 0.000 0.235 455 S C 1.616 176.164 174.600 -0.087 0.000 1.036 455 S CA 1.806 59.979 58.200 -0.046 0.000 1.013 455 S CB -0.699 62.510 63.200 0.015 0.000 0.820 455 S HN 0.695 nan 8.310 nan 0.000 0.476 456 Q N 0.494 120.258 119.800 -0.061 0.000 2.444 456 Q HA 0.253 4.593 4.340 -0.000 0.000 0.206 456 Q C -0.471 175.485 176.000 -0.074 0.000 0.948 456 Q CA -0.001 55.771 55.803 -0.052 0.000 0.946 456 Q CB 0.189 28.913 28.738 -0.024 0.000 1.027 456 Q HN 0.391 nan 8.270 nan 0.000 0.513 457 V N 1.589 121.420 119.914 -0.140 0.000 2.408 457 V HA 0.050 4.170 4.120 -0.000 0.000 0.267 457 V C 1.005 177.039 176.094 -0.100 0.000 1.047 457 V CA 0.637 62.867 62.300 -0.118 0.000 0.937 457 V CB 1.087 32.827 31.823 -0.139 0.000 0.999 457 V HN 0.381 nan 8.190 nan 0.000 0.472 458 T N -0.477 114.051 114.554 -0.043 0.000 2.980 458 T HA 0.204 4.554 4.350 -0.000 0.000 0.252 458 T C 0.192 174.906 174.700 0.023 0.000 0.962 458 T CA 0.127 62.218 62.100 -0.015 0.000 0.932 458 T CB 0.465 69.318 68.868 -0.025 0.000 1.188 458 T HN 0.658 nan 8.240 nan 0.000 0.500 459 D N -0.107 120.275 120.400 -0.031 0.000 2.636 459 D HA 0.402 5.042 4.640 -0.000 0.000 0.275 459 D C 1.211 177.246 176.300 -0.442 0.000 1.130 459 D CA -0.304 53.637 54.000 -0.098 0.000 1.031 459 D CB 0.995 41.743 40.800 -0.087 0.000 1.451 459 D HN 0.069 nan 8.370 nan 0.000 0.505 460 G N -0.759 107.565 108.800 -0.793 0.000 2.471 460 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 460 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 460 G C 0.972 175.539 174.900 -0.554 0.000 1.125 460 G CA 0.901 45.199 45.100 -1.336 0.000 0.775 460 G HN 0.556 nan 8.290 nan 0.000 0.548 461 D N 0.764 120.976 120.400 -0.313 0.000 2.216 461 D HA -0.089 4.551 4.640 -0.000 0.000 0.208 461 D C 2.816 179.036 176.300 -0.133 0.000 0.960 461 D CA 1.322 55.218 54.000 -0.173 0.000 0.861 461 D CB -0.194 40.535 40.800 -0.118 0.000 0.985 461 D HN 0.311 nan 8.370 nan 0.000 0.493 462 S N -0.499 115.121 115.700 -0.132 0.000 2.355 462 S HA -0.027 4.443 4.470 -0.000 0.000 0.222 462 S C 2.350 176.917 174.600 -0.055 0.000 1.031 462 S CA 1.405 59.558 58.200 -0.079 0.000 0.993 462 S CB -1.176 61.984 63.200 -0.067 0.000 0.859 462 S HN 0.233 nan 8.310 nan 0.000 0.453 463 G N 1.759 110.516 108.800 -0.071 0.000 2.442 463 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.219 463 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.219 463 G C 1.428 176.351 174.900 0.038 0.000 1.141 463 G CA 0.847 45.966 45.100 0.031 0.000 0.763 463 G HN 0.479 nan 8.290 nan 0.000 0.554 464 L N 0.154 121.359 121.223 -0.029 0.000 2.141 464 L HA 0.009 4.349 4.340 -0.000 0.000 0.209 464 L C 2.907 179.783 176.870 0.010 0.000 1.094 464 L CA 1.546 56.386 54.840 -0.001 0.000 0.763 464 L CB -0.266 41.771 42.059 -0.037 0.000 0.908 464 L HN 0.314 nan 8.230 nan 0.000 0.437 465 R N -0.624 119.871 120.500 -0.008 0.000 2.066 465 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 465 R C 2.097 178.406 176.300 0.016 0.000 1.131 465 R CA 1.819 57.916 56.100 -0.005 0.000 0.955 465 R CB -0.339 29.948 30.300 -0.021 0.000 0.851 465 R HN 0.234 nan 8.270 nan 0.000 0.432 466 V N 1.515 121.446 119.914 0.029 0.000 2.287 466 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 466 V C 2.589 178.717 176.094 0.057 0.000 1.053 466 V CA 2.052 64.380 62.300 0.047 0.000 1.027 466 V CB -0.901 30.969 31.823 0.078 0.000 0.646 466 V HN 0.608 nan 8.190 nan 0.000 0.447 467 A N -0.411 122.454 122.820 0.074 0.000 1.892 467 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 467 A C 2.386 180.017 177.584 0.077 0.000 1.188 467 A CA 2.340 54.425 52.037 0.080 0.000 0.631 467 A CB -0.777 18.280 19.000 0.095 0.000 0.822 467 A HN 0.352 nan 8.150 nan 0.000 0.447 468 V N -0.269 119.687 119.914 0.070 0.000 2.427 468 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 468 V C 2.486 178.644 176.094 0.107 0.000 1.051 468 V CA 2.262 64.614 62.300 0.087 0.000 1.048 468 V CB -0.629 31.238 31.823 0.072 0.000 0.666 468 V HN 0.771 nan 8.190 nan 0.000 0.456 469 E N 0.257 120.501 120.200 0.075 0.000 2.051 469 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 469 E C 2.273 178.954 176.600 0.134 0.000 0.991 469 E CA 1.318 57.770 56.400 0.087 0.000 0.799 469 E CB -0.269 29.449 29.700 0.030 0.000 0.748 469 E HN 0.555 nan 8.360 nan 0.000 0.449 470 A N 1.032 123.904 122.820 0.088 0.000 1.917 470 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 470 A C 2.192 179.835 177.584 0.100 0.000 1.182 470 A CA 1.324 53.407 52.037 0.077 0.000 0.633 470 A CB -0.758 18.265 19.000 0.039 0.000 0.819 470 A HN 0.345 nan 8.150 nan 0.000 0.448 471 L N -2.225 119.061 121.223 0.105 0.000 2.275 471 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 471 L C 2.497 179.427 176.870 0.099 0.000 1.119 471 L CA 1.364 56.261 54.840 0.096 0.000 0.790 471 L CB -0.462 41.654 42.059 0.094 0.000 0.919 471 L HN 0.649 nan 8.230 nan 0.000 0.443 472 Y N 0.872 121.185 120.300 0.021 0.000 2.184 472 Y HA -0.226 4.324 4.550 0.000 0.000 0.290 472 Y C 2.321 178.214 175.900 -0.011 0.000 1.129 472 Y CA 1.529 59.632 58.100 0.006 0.000 1.144 472 Y CB 0.017 38.485 38.460 0.012 0.000 0.995 472 Y HN 0.159 nan 8.280 nan 0.000 0.513 473 D N 0.233 120.711 120.400 0.131 0.000 2.117 473 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 473 D C 2.254 178.517 176.300 -0.061 0.000 0.987 473 D CA 1.422 55.444 54.000 0.037 0.000 0.829 473 D CB -0.492 40.369 40.800 0.102 0.000 0.961 473 D HN 0.491 nan 8.370 nan 0.000 0.460 474 A N 1.037 123.865 122.820 0.013 0.000 1.908 474 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 474 A C 2.279 179.801 177.584 -0.104 0.000 1.181 474 A CA 2.217 54.279 52.037 0.042 0.000 0.627 474 A CB -0.601 18.462 19.000 0.106 0.000 0.818 474 A HN 0.244 nan 8.150 nan 0.000 0.445 475 A N -0.905 121.825 122.820 -0.150 0.000 2.119 475 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 475 A C 1.766 179.178 177.584 -0.286 0.000 1.153 475 A CA 1.700 53.620 52.037 -0.196 0.000 0.692 475 A CB -0.407 18.471 19.000 -0.204 0.000 0.799 475 A HN 0.460 nan 8.150 nan 0.000 0.458 476 D N -0.140 120.044 120.400 -0.360 0.000 2.194 476 D HA -0.076 4.564 4.640 -0.000 0.000 0.204 476 D C 0.799 176.887 176.300 -0.352 0.000 0.964 476 D CA 1.139 54.919 54.000 -0.365 0.000 0.846 476 D CB 0.035 40.630 40.800 -0.341 0.000 0.962 476 D HN 0.384 nan 8.370 nan 0.000 0.490 477 D N -0.727 119.360 120.400 -0.522 0.000 2.441 477 D HA 0.063 4.703 4.640 -0.000 0.000 0.210 477 D C -0.405 175.492 176.300 -0.673 0.000 1.102 477 D CA 0.016 53.553 54.000 -0.771 0.000 0.840 477 D CB 0.848 40.739 40.800 -1.514 0.000 0.990 477 D HN 0.186 nan 8.370 nan 0.000 0.505 478 D N -0.321 119.835 120.400 -0.407 0.000 2.629 478 D HA 0.126 4.766 4.640 -0.000 0.000 0.250 478 D C 1.032 177.280 176.300 -0.087 0.000 1.126 478 D CA -0.445 53.484 54.000 -0.117 0.000 0.852 478 D CB 1.570 42.419 40.800 0.081 0.000 1.335 478 D HN -0.207 nan 8.370 nan 0.000 0.518 479 S N 2.182 117.851 115.700 -0.051 0.000 2.527 479 S HA 0.061 4.531 4.470 -0.000 0.000 0.222 479 S C 1.679 176.260 174.600 -0.031 0.000 0.985 479 S CA 0.390 58.560 58.200 -0.051 0.000 0.921 479 S CB 0.205 63.381 63.200 -0.041 0.000 0.772 479 S HN 0.433 nan 8.310 nan 0.000 0.529 480 A N 0.938 123.752 122.820 -0.010 0.000 2.218 480 A HA 0.329 4.649 4.320 -0.000 0.000 0.209 480 A C 0.964 178.545 177.584 -0.005 0.000 1.168 480 A CA 0.279 52.315 52.037 -0.002 0.000 0.804 480 A CB -0.264 18.744 19.000 0.013 0.000 0.834 480 A HN 0.431 nan 8.150 nan 0.000 0.482 481 T N 0.606 115.153 114.554 -0.012 0.000 2.795 481 T HA 0.521 4.871 4.350 -0.000 0.000 0.282 481 T C 0.329 175.001 174.700 -0.046 0.000 0.980 481 T CA 0.032 62.122 62.100 -0.016 0.000 1.012 481 T CB 1.478 70.345 68.868 -0.001 0.000 0.936 481 T HN 0.319 nan 8.240 nan 0.000 0.457 482 G N 1.602 110.378 108.800 -0.040 0.000 2.356 482 G HA2 0.570 4.530 3.960 -0.000 0.000 0.298 482 G HA3 0.570 4.530 3.960 -0.000 0.000 0.298 482 G C 0.395 175.253 174.900 -0.070 0.000 1.145 482 G CA -0.594 44.471 45.100 -0.058 0.000 0.850 482 G HN 0.853 nan 8.290 nan 0.000 0.487 483 G N 0.833 109.572 108.800 -0.102 0.000 2.532 483 G HA2 0.592 4.552 3.960 -0.000 0.000 0.291 483 G HA3 0.592 4.552 3.960 -0.000 0.000 0.291 483 G C -2.570 172.278 174.900 -0.087 0.000 1.349 483 G CA -1.143 43.896 45.100 -0.102 0.000 1.038 483 G HN 0.508 nan 8.290 nan 0.000 0.518 484 P HA 0.175 nan 4.420 nan 0.000 0.275 484 P C -0.974 176.144 177.300 -0.304 0.000 1.276 484 P CA -0.165 62.799 63.100 -0.227 0.000 0.782 484 P CB 0.931 32.608 31.700 -0.038 0.000 0.851 485 D N 3.556 123.707 120.400 -0.414 0.000 2.374 485 D HA 0.066 4.706 4.640 -0.000 0.000 0.240 485 D C 1.001 177.086 176.300 -0.359 0.000 1.229 485 D CA 0.010 53.833 54.000 -0.296 0.000 0.895 485 D CB 0.463 41.136 40.800 -0.212 0.000 1.046 485 D HN 0.229 nan 8.370 nan 0.000 0.498 486 L N 3.108 124.208 121.223 -0.206 0.000 2.179 486 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 486 L C 2.282 179.131 176.870 -0.035 0.000 1.096 486 L CA 0.265 55.048 54.840 -0.095 0.000 0.779 486 L CB -0.134 41.925 42.059 0.001 0.000 0.922 486 L HN 0.309 nan 8.230 nan 0.000 0.443 487 V N 0.029 119.917 119.914 -0.045 0.000 2.343 487 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 487 V C 2.387 178.471 176.094 -0.018 0.000 1.051 487 V CA 1.813 64.100 62.300 -0.022 0.000 1.036 487 V CB -0.575 31.233 31.823 -0.026 0.000 0.654 487 V HN 0.419 nan 8.190 nan 0.000 0.451 488 R N -0.650 119.825 120.500 -0.043 0.000 2.312 488 R HA 0.264 4.604 4.340 -0.000 0.000 0.205 488 R C 1.378 177.675 176.300 -0.004 0.000 0.904 488 R CA 0.595 56.679 56.100 -0.025 0.000 1.052 488 R CB 0.500 30.776 30.300 -0.040 0.000 1.014 488 R HN 0.590 nan 8.270 nan 0.000 0.503 489 G N 2.090 110.879 108.800 -0.019 0.000 2.298 489 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.287 489 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.287 489 G C -0.125 174.851 174.900 0.127 0.000 1.075 489 G CA 0.049 45.225 45.100 0.127 0.000 0.960 489 G HN 0.233 nan 8.290 nan 0.000 0.502 490 I N -0.511 119.943 120.570 -0.193 0.000 2.406 490 I HA 0.699 4.869 4.170 -0.000 0.000 0.290 490 I C -0.122 175.799 176.117 -0.327 0.000 0.999 490 I CA -0.942 60.305 61.300 -0.088 0.000 1.124 490 I CB 1.251 39.204 38.000 -0.079 0.000 1.289 490 I HN -0.024 nan 8.210 nan 0.000 0.441 491 F N 5.196 125.153 119.950 0.012 0.000 2.631 491 F HA 0.603 5.130 4.527 -0.000 0.000 0.328 491 F C -2.323 173.484 175.800 0.012 0.000 1.067 491 F CA -2.652 55.358 58.000 0.017 0.000 0.969 491 F CB 0.786 39.796 39.000 0.017 0.000 1.332 491 F HN 0.188 nan 8.300 nan 0.000 0.490 492 P HA 0.116 nan 4.420 nan 0.000 0.268 492 P C -0.435 176.925 177.300 0.100 0.000 1.208 492 P CA -0.221 62.948 63.100 0.116 0.000 0.777 492 P CB 0.294 32.061 31.700 0.111 0.000 0.875 493 T N -0.676 113.907 114.554 0.047 0.000 2.909 493 T HA 0.713 5.063 4.350 -0.000 0.000 0.289 493 T C -0.239 174.473 174.700 0.021 0.000 1.005 493 T CA -0.574 61.536 62.100 0.017 0.000 1.084 493 T CB 0.897 69.741 68.868 -0.039 0.000 0.975 493 T HN 0.480 nan 8.240 nan 0.000 0.509 494 A N 1.634 124.465 122.820 0.019 0.000 2.569 494 A HA 0.824 5.144 4.320 -0.000 0.000 0.290 494 A C -1.167 176.436 177.584 0.032 0.000 1.136 494 A CA -0.863 51.194 52.037 0.033 0.000 0.710 494 A CB 1.875 20.901 19.000 0.043 0.000 1.303 494 A HN 0.962 nan 8.150 nan 0.000 0.413 495 V N 1.308 121.255 119.914 0.056 0.000 2.777 495 V HA 0.440 4.560 4.120 -0.000 0.000 0.306 495 V C -0.942 175.209 176.094 0.096 0.000 1.112 495 V CA -0.260 62.079 62.300 0.065 0.000 0.917 495 V CB 1.776 33.644 31.823 0.074 0.000 1.018 495 V HN 0.754 nan 8.190 nan 0.000 0.426 496 I N 5.122 125.748 120.570 0.093 0.000 2.562 496 I HA 0.579 4.749 4.170 -0.000 0.000 0.301 496 I C -0.852 175.338 176.117 0.122 0.000 1.003 496 I CA -0.681 60.704 61.300 0.142 0.000 1.127 496 I CB 2.213 40.295 38.000 0.137 0.000 1.304 496 I HN 0.442 nan 8.210 nan 0.000 0.446 497 I N 5.099 125.764 120.570 0.158 0.000 2.466 497 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 497 I C -0.883 175.270 176.117 0.061 0.000 1.026 497 I CA -0.405 60.962 61.300 0.112 0.000 1.078 497 I CB 1.923 40.034 38.000 0.184 0.000 1.249 497 I HN 0.594 nan 8.210 nan 0.000 0.429 498 D N 4.891 125.217 120.400 -0.124 0.000 2.798 498 D HA 0.350 4.990 4.640 -0.000 0.000 0.308 498 D C 0.629 176.451 176.300 -0.798 0.000 1.187 498 D CA -0.569 53.198 54.000 -0.387 0.000 1.033 498 D CB 1.283 42.040 40.800 -0.071 0.000 1.445 498 D HN 0.384 nan 8.370 nan 0.000 0.550 499 A N 0.100 122.458 122.820 -0.769 0.000 1.940 499 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 499 A C 1.544 179.112 177.584 -0.027 0.000 1.176 499 A CA 2.031 53.804 52.037 -0.441 0.000 0.631 499 A CB -0.766 18.171 19.000 -0.106 0.000 0.814 499 A HN 0.567 nan 8.150 nan 0.000 0.446 500 D N -0.812 119.548 120.400 -0.067 0.000 2.117 500 D HA 0.226 4.866 4.640 -0.000 0.000 0.197 500 D C 1.202 177.426 176.300 -0.127 0.000 0.987 500 D CA 1.697 55.675 54.000 -0.036 0.000 0.829 500 D CB -0.078 40.698 40.800 -0.041 0.000 0.961 500 D HN 0.625 nan 8.370 nan 0.000 0.460 501 G N -0.795 107.873 108.800 -0.221 0.000 2.369 501 G HA2 0.347 4.307 3.960 -0.000 0.000 0.293 501 G HA3 0.347 4.307 3.960 -0.000 0.000 0.293 501 G C -1.515 173.239 174.900 -0.243 0.000 1.301 501 G CA -0.272 44.541 45.100 -0.480 0.000 0.913 501 G HN 0.283 nan 8.290 nan 0.000 0.540 502 A N -0.732 121.952 122.820 -0.227 0.000 2.366 502 A HA 0.722 5.042 4.320 -0.000 0.000 0.272 502 A C 0.077 177.634 177.584 -0.045 0.000 1.135 502 A CA -0.070 51.928 52.037 -0.065 0.000 0.804 502 A CB 0.645 19.635 19.000 -0.016 0.000 1.064 502 A HN 1.800 nan 8.150 nan 0.000 0.499 503 V N 2.944 122.855 119.914 -0.006 0.000 2.709 503 V HA 0.272 4.392 4.120 -0.000 0.000 0.308 503 V C -0.602 175.502 176.094 0.017 0.000 1.062 503 V CA -1.055 61.243 62.300 -0.002 0.000 0.901 503 V CB 2.064 33.884 31.823 -0.006 0.000 1.003 503 V HN 0.893 nan 8.190 nan 0.000 0.425 504 D N 2.344 122.753 120.400 0.015 0.000 2.383 504 D HA 0.243 4.883 4.640 -0.000 0.000 0.252 504 D C -0.153 176.152 176.300 0.008 0.000 1.166 504 D CA 0.136 54.146 54.000 0.016 0.000 0.879 504 D CB 2.116 42.925 40.800 0.015 0.000 1.164 504 D HN 0.279 nan 8.370 nan 0.000 0.462 505 V N 5.212 125.132 119.914 0.009 0.000 2.508 505 V HA 0.105 4.225 4.120 -0.000 0.000 0.281 505 V C -1.855 174.232 176.094 -0.012 0.000 1.041 505 V CA -1.274 61.026 62.300 -0.001 0.000 1.016 505 V CB 0.659 32.483 31.823 0.002 0.000 0.984 505 V HN 0.412 nan 8.190 nan 0.000 0.478 506 P HA 0.092 nan 4.420 nan 0.000 0.268 506 P C 0.853 178.122 177.300 -0.052 0.000 1.204 506 P CA -0.079 63.002 63.100 -0.031 0.000 0.768 506 P CB 0.604 32.282 31.700 -0.037 0.000 0.842 507 E N 1.690 121.862 120.200 -0.047 0.000 2.208 507 E HA -0.248 4.102 4.350 -0.000 0.000 0.202 507 E C 1.240 177.734 176.600 -0.178 0.000 1.014 507 E CA 1.824 58.178 56.400 -0.076 0.000 0.819 507 E CB -0.022 29.660 29.700 -0.030 0.000 0.735 507 E HN 0.402 nan 8.360 nan 0.000 0.469 508 S N 0.077 115.695 115.700 -0.137 0.000 2.338 508 S HA -0.171 4.299 4.470 -0.000 0.000 0.218 508 S C 1.891 176.386 174.600 -0.174 0.000 1.032 508 S CA 1.255 59.358 58.200 -0.161 0.000 0.999 508 S CB -0.325 62.816 63.200 -0.098 0.000 0.905 508 S HN 0.268 nan 8.310 nan 0.000 0.439 509 R N 0.746 121.173 120.500 -0.120 0.000 2.193 509 R HA 0.058 4.397 4.340 -0.000 0.000 0.229 509 R C 1.872 178.101 176.300 -0.117 0.000 1.110 509 R CA 0.968 57.006 56.100 -0.103 0.000 0.988 509 R CB -0.263 29.995 30.300 -0.070 0.000 0.871 509 R HN 0.426 nan 8.270 nan 0.000 0.458 510 I N -0.526 119.957 120.570 -0.146 0.000 2.585 510 I HA -0.049 4.121 4.170 -0.000 0.000 0.254 510 I C 2.214 178.180 176.117 -0.253 0.000 1.129 510 I CA 0.728 61.949 61.300 -0.131 0.000 1.455 510 I CB -0.128 37.830 38.000 -0.071 0.000 1.111 510 I HN 0.199 nan 8.210 nan 0.000 0.433 511 A N 1.226 123.715 122.820 -0.552 0.000 2.014 511 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 511 A C 2.160 179.493 177.584 -0.419 0.000 1.163 511 A CA 1.471 52.871 52.037 -1.062 0.000 0.652 511 A CB -0.547 17.544 19.000 -1.515 0.000 0.808 511 A HN 0.619 nan 8.150 nan 0.000 0.449 512 E N -0.082 119.970 120.200 -0.248 0.000 2.216 512 E HA -0.032 4.318 4.350 -0.000 0.000 0.192 512 E C 1.763 178.316 176.600 -0.078 0.000 0.988 512 E CA 0.634 56.958 56.400 -0.127 0.000 0.834 512 E CB -0.398 29.240 29.700 -0.104 0.000 0.772 512 E HN 0.555 nan 8.360 nan 0.000 0.479 513 L N 1.016 122.192 121.223 -0.078 0.000 2.072 513 L HA -0.063 4.277 4.340 -0.000 0.000 0.205 513 L C 2.786 179.645 176.870 -0.019 0.000 1.079 513 L CA 0.946 55.759 54.840 -0.045 0.000 0.752 513 L CB -0.516 41.523 42.059 -0.035 0.000 0.906 513 L HN 0.245 nan 8.230 nan 0.000 0.436 514 A N 0.309 123.150 122.820 0.035 0.000 1.865 514 A HA -0.236 4.083 4.320 -0.000 0.000 0.217 514 A C 2.390 180.009 177.584 0.059 0.000 1.191 514 A CA 1.657 53.769 52.037 0.125 0.000 0.623 514 A CB -0.534 18.714 19.000 0.414 0.000 0.826 514 A HN 0.300 nan 8.150 nan 0.000 0.444 515 R N -0.807 119.739 120.500 0.076 0.000 2.081 515 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 515 R C 2.500 178.787 176.300 -0.020 0.000 1.131 515 R CA 1.148 57.274 56.100 0.043 0.000 0.960 515 R CB -0.464 29.865 30.300 0.049 0.000 0.856 515 R HN 0.537 nan 8.270 nan 0.000 0.436 516 A N 1.070 123.869 122.820 -0.036 0.000 1.902 516 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 516 A C 2.031 179.565 177.584 -0.084 0.000 1.181 516 A CA 1.306 53.312 52.037 -0.052 0.000 0.623 516 A CB -0.333 18.637 19.000 -0.049 0.000 0.818 516 A HN 0.106 nan 8.150 nan 0.000 0.443 517 I N 0.078 120.575 120.570 -0.122 0.000 2.226 517 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 517 I C 2.300 178.246 176.117 -0.286 0.000 1.100 517 I CA 1.133 62.303 61.300 -0.218 0.000 1.374 517 I CB -0.338 37.473 38.000 -0.316 0.000 1.057 517 I HN 0.313 nan 8.210 nan 0.000 0.413 518 I N 0.034 120.448 120.570 -0.260 0.000 2.226 518 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 518 I C 2.340 178.401 176.117 -0.093 0.000 1.100 518 I CA 1.443 62.625 61.300 -0.196 0.000 1.374 518 I CB -0.506 37.457 38.000 -0.062 0.000 1.057 518 I HN 0.289 nan 8.210 nan 0.000 0.413 519 E N 0.447 120.608 120.200 -0.065 0.000 2.110 519 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 519 E C 2.188 178.761 176.600 -0.045 0.000 0.988 519 E CA 1.547 57.924 56.400 -0.039 0.000 0.804 519 E CB -0.167 29.517 29.700 -0.028 0.000 0.745 519 E HN 0.406 nan 8.360 nan 0.000 0.458 520 S N 0.532 116.193 115.700 -0.065 0.000 2.500 520 S HA -0.121 4.349 4.470 -0.000 0.000 0.239 520 S C 1.577 176.148 174.600 -0.050 0.000 0.989 520 S CA 0.859 59.024 58.200 -0.058 0.000 0.951 520 S CB 0.011 63.168 63.200 -0.071 0.000 0.759 520 S HN 0.145 nan 8.310 nan 0.000 0.523 521 R N 0.293 120.759 120.500 -0.056 0.000 2.535 521 R HA 0.373 4.713 4.340 -0.000 0.000 0.323 521 R C 0.050 176.348 176.300 -0.003 0.000 0.979 521 R CA -0.137 55.947 56.100 -0.027 0.000 1.120 521 R CB 0.817 31.099 30.300 -0.029 0.000 1.306 521 R HN 0.224 nan 8.270 nan 0.000 0.540 522 S N 0.000 115.695 115.700 -0.009 0.000 2.498 522 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 522 S CA 0.000 58.201 58.200 0.002 0.000 1.107 522 S CB 0.000 63.201 63.200 0.001 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517