REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3h6f_1_2 DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AXXXXXXXAL 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 0.000 174.730 174.700 0.050 0.000 1.109 302 T CA 0.000 62.129 62.100 0.049 0.000 1.349 302 T CB 0.000 68.907 68.868 0.064 0.000 0.612 303 I N 3.003 123.606 120.570 0.055 0.000 2.465 303 I HA 0.700 4.871 4.170 0.001 0.000 0.291 303 I C 0.172 176.334 176.117 0.075 0.000 1.014 303 I CA -1.081 60.255 61.300 0.061 0.000 1.093 303 I CB 1.599 39.635 38.000 0.060 0.000 1.267 303 I HN 0.625 nan 8.210 nan 0.000 0.431 304 V N 2.061 122.025 119.914 0.084 0.000 2.864 304 V HA 1.059 5.180 4.120 0.001 0.000 0.314 304 V C -0.358 175.802 176.094 0.111 0.000 1.073 304 V CA -0.726 61.633 62.300 0.098 0.000 0.956 304 V CB 1.846 33.726 31.823 0.095 0.000 1.023 304 V HN 0.957 nan 8.190 nan 0.000 0.435 305 A N 4.066 126.964 122.820 0.129 0.000 2.517 305 A HA 0.922 5.242 4.320 0.001 0.000 0.297 305 A C -1.182 176.503 177.584 0.168 0.000 1.050 305 A CA -0.521 51.601 52.037 0.142 0.000 0.694 305 A CB 1.618 20.696 19.000 0.130 0.000 1.277 305 A HN 2.224 nan 8.150 nan 0.000 0.400 306 L N -1.042 120.301 121.223 0.199 0.000 2.466 306 L HA 0.762 5.103 4.340 0.001 0.000 0.258 306 L C -0.723 176.318 176.870 0.284 0.000 0.973 306 L CA -0.762 54.230 54.840 0.253 0.000 0.826 306 L CB 1.637 43.892 42.059 0.326 0.000 1.372 306 L HN 0.482 nan 8.230 nan 0.000 0.409 307 K N 1.872 122.441 120.400 0.282 0.000 2.205 307 K HA 0.576 4.897 4.320 0.001 0.000 0.279 307 K C -1.369 175.431 176.600 0.334 0.000 1.027 307 K CA -0.457 55.956 56.287 0.211 0.000 0.932 307 K CB 1.113 33.696 32.500 0.140 0.000 1.032 307 K HN 0.731 nan 8.250 nan 0.000 0.466 308 Y N -0.148 120.253 120.300 0.169 0.000 2.602 308 Y HA 0.523 5.074 4.550 0.001 0.000 0.342 308 Y C -2.899 173.051 175.900 0.083 0.000 1.029 308 Y CA -3.763 54.400 58.100 0.104 0.000 1.080 308 Y CB 0.460 38.966 38.460 0.077 0.000 1.284 308 Y HN 0.390 nan 8.280 nan 0.000 0.485 309 P HA 0.236 nan 4.420 nan 0.000 0.264 309 P C 0.581 177.973 177.300 0.153 0.000 1.236 309 P CA 2.016 65.196 63.100 0.133 0.000 0.811 309 P CB 0.394 32.169 31.700 0.125 0.000 0.840 310 G N 2.221 111.020 108.800 -0.002 0.000 2.211 310 G HA2 0.062 4.023 3.960 0.001 0.000 0.201 310 G HA3 0.062 4.023 3.960 0.001 0.000 0.201 310 G C 0.316 175.134 174.900 -0.136 0.000 0.997 310 G CA -0.262 44.860 45.100 0.036 0.000 0.652 310 G HN 0.896 nan 8.290 nan 0.000 0.500 311 G N -1.968 106.420 108.800 -0.685 0.000 2.393 311 G HA2 0.635 4.596 3.960 0.001 0.000 0.264 311 G HA3 0.635 4.596 3.960 0.001 0.000 0.264 311 G C -1.621 172.845 174.900 -0.723 0.000 1.221 311 G CA 0.502 45.221 45.100 -0.635 0.000 0.912 311 G HN 1.523 nan 8.290 nan 0.000 0.483 312 V N -1.051 118.687 119.914 -0.293 0.000 3.049 312 V HA 0.821 4.941 4.120 0.001 0.000 0.309 312 V C -1.243 175.009 176.094 0.264 0.000 1.148 312 V CA -0.561 61.755 62.300 0.028 0.000 0.990 312 V CB 1.950 33.816 31.823 0.071 0.000 1.039 312 V HN 1.495 nan 8.190 nan 0.000 0.430 313 V N 6.935 127.027 119.914 0.296 0.000 2.789 313 V HA 0.758 4.879 4.120 0.001 0.000 0.311 313 V C -0.796 175.406 176.094 0.180 0.000 1.073 313 V CA -0.503 61.947 62.300 0.249 0.000 0.921 313 V CB 1.867 33.837 31.823 0.245 0.000 1.009 313 V HN 0.998 nan 8.190 nan 0.000 0.426 314 M N 6.249 125.934 119.600 0.142 0.000 2.327 314 M HA 0.875 5.356 4.480 0.001 0.000 0.298 314 M C -1.044 175.311 176.300 0.091 0.000 1.065 314 M CA -0.373 54.999 55.300 0.120 0.000 0.916 314 M CB 1.802 34.476 32.600 0.123 0.000 1.630 314 M HN 0.912 nan 8.290 nan 0.000 0.442 315 A N 3.054 125.925 122.820 0.084 0.000 2.475 315 A HA 0.962 5.282 4.320 0.001 0.000 0.301 315 A C -0.805 176.815 177.584 0.060 0.000 1.059 315 A CA -0.512 51.565 52.037 0.066 0.000 0.710 315 A CB 1.850 20.892 19.000 0.071 0.000 1.288 315 A HN 0.939 nan 8.150 nan 0.000 0.408 316 G N 0.894 109.720 108.800 0.044 0.000 2.563 316 G HA2 0.575 4.536 3.960 0.001 0.000 0.302 316 G HA3 0.575 4.536 3.960 0.001 0.000 0.302 316 G C -0.892 174.029 174.900 0.036 0.000 1.301 316 G CA -0.355 44.769 45.100 0.039 0.000 0.965 316 G HN 0.880 nan 8.290 nan 0.000 0.480 317 D N -0.178 120.243 120.400 0.035 0.000 2.384 317 D HA 0.171 4.812 4.640 0.001 0.000 0.244 317 D C 0.207 176.516 176.300 0.015 0.000 1.251 317 D CA -0.497 53.520 54.000 0.028 0.000 0.961 317 D CB 1.281 42.094 40.800 0.021 0.000 1.116 317 D HN 0.226 nan 8.370 nan 0.000 0.484 318 R N -0.397 120.105 120.500 0.004 0.000 2.472 318 R HA 0.159 4.500 4.340 0.001 0.000 0.279 318 R C 0.724 177.020 176.300 -0.006 0.000 0.953 318 R CA -0.394 55.705 56.100 -0.003 0.000 1.088 318 R CB -0.097 30.194 30.300 -0.015 0.000 1.197 318 R HN 0.486 nan 8.270 nan 0.000 0.536 319 R N 1.431 121.927 120.500 -0.006 0.000 2.532 319 R HA 0.314 4.655 4.340 0.001 0.000 0.272 319 R C -0.608 175.693 176.300 0.002 0.000 1.032 319 R CA -0.039 56.057 56.100 -0.008 0.000 1.089 319 R CB 0.968 31.259 30.300 -0.015 0.000 1.098 319 R HN 0.077 nan 8.270 nan 0.000 0.526 320 S N 0.580 116.281 115.700 0.002 0.000 2.546 320 S HA 0.415 4.886 4.470 0.001 0.000 0.272 320 S C -0.992 173.609 174.600 0.002 0.000 1.140 320 S CA -0.780 57.423 58.200 0.006 0.000 0.920 320 S CB 1.812 65.020 63.200 0.012 0.000 1.083 320 S HN 0.718 nan 8.310 nan 0.000 0.476 321 T N -0.089 114.466 114.554 0.002 0.000 2.887 321 T HA 0.684 5.035 4.350 0.001 0.000 0.288 321 T C -0.814 173.887 174.700 0.002 0.000 1.021 321 T CA -0.650 61.450 62.100 0.000 0.000 1.000 321 T CB 1.793 70.660 68.868 -0.001 0.000 1.034 321 T HN 0.599 nan 8.240 nan 0.000 0.467 322 Q N 1.012 120.812 119.800 0.001 0.000 2.571 322 Q HA 0.541 4.881 4.340 0.001 0.000 0.243 322 Q C 0.890 176.890 176.000 0.001 0.000 1.055 322 Q CA 0.901 56.705 55.803 0.001 0.000 0.815 322 Q CB 0.140 28.878 28.738 0.001 0.000 1.151 322 Q HN 1.328 nan 8.270 nan 0.000 0.519 323 G N 2.780 111.581 108.800 0.001 0.000 2.720 323 G HA2 -0.386 3.575 3.960 0.001 0.000 0.293 323 G HA3 -0.386 3.575 3.960 0.001 0.000 0.293 323 G C 0.682 175.582 174.900 -0.000 0.000 1.256 323 G CA 0.348 45.449 45.100 0.001 0.000 0.974 323 G HN 0.531 nan 8.290 nan 0.000 0.551 324 N N 0.818 119.518 118.700 -0.002 0.000 2.282 324 N HA 0.290 5.031 4.740 0.001 0.000 0.185 324 N C 0.885 176.392 175.510 -0.006 0.000 1.099 324 N CA 0.310 53.358 53.050 -0.004 0.000 0.878 324 N CB 0.118 38.603 38.487 -0.004 0.000 0.993 324 N HN 0.552 nan 8.380 nan 0.000 0.481 325 M N 0.931 120.528 119.600 -0.005 0.000 2.180 325 M HA 0.294 4.774 4.480 0.001 0.000 0.358 325 M C -0.050 176.247 176.300 -0.006 0.000 1.233 325 M CA -0.194 55.103 55.300 -0.006 0.000 1.114 325 M CB 1.578 34.175 32.600 -0.004 0.000 1.594 325 M HN -0.185 nan 8.290 nan 0.000 0.467 326 I N 2.479 123.044 120.570 -0.009 0.000 2.436 326 I HA -0.006 4.164 4.170 0.001 0.000 0.289 326 I C 1.070 177.183 176.117 -0.007 0.000 1.083 326 I CA 0.099 61.393 61.300 -0.010 0.000 1.372 326 I CB 0.820 38.811 38.000 -0.016 0.000 1.408 326 I HN 0.851 nan 8.210 nan 0.000 0.516 327 S N 3.516 119.213 115.700 -0.004 0.000 2.502 327 S HA 0.297 4.768 4.470 0.001 0.000 0.215 327 S C 0.669 175.269 174.600 0.001 0.000 1.009 327 S CA -0.058 58.141 58.200 -0.001 0.000 0.908 327 S CB 0.576 63.778 63.200 0.002 0.000 0.801 327 S HN 0.699 nan 8.310 nan 0.000 0.505 328 G N 0.063 108.862 108.800 -0.001 0.000 2.733 328 G HA2 0.612 4.573 3.960 0.001 0.000 0.297 328 G HA3 0.612 4.573 3.960 0.001 0.000 0.297 328 G C -0.362 174.534 174.900 -0.008 0.000 1.422 328 G CA -0.922 44.178 45.100 0.000 0.000 0.942 328 G HN 0.109 nan 8.290 nan 0.000 0.510 329 R N -0.002 120.491 120.500 -0.011 0.000 2.521 329 R HA 0.205 4.546 4.340 0.001 0.000 0.289 329 R C -0.161 176.124 176.300 -0.024 0.000 0.936 329 R CA -0.171 55.914 56.100 -0.025 0.000 1.089 329 R CB 1.230 31.509 30.300 -0.034 0.000 1.348 329 R HN 0.433 nan 8.270 nan 0.000 0.536 330 D N 0.945 121.340 120.400 -0.008 0.000 2.535 330 D HA 0.095 4.736 4.640 0.001 0.000 0.229 330 D C -0.370 175.938 176.300 0.014 0.000 1.238 330 D CA 0.133 54.133 54.000 -0.001 0.000 0.824 330 D CB 1.350 42.154 40.800 0.006 0.000 1.045 330 D HN -0.134 nan 8.370 nan 0.000 0.500 331 V N 1.783 121.707 119.914 0.016 0.000 2.493 331 V HA -0.016 4.104 4.120 0.001 0.000 0.292 331 V C 0.888 176.996 176.094 0.024 0.000 1.016 331 V CA 0.276 62.596 62.300 0.033 0.000 1.097 331 V CB 0.464 32.306 31.823 0.033 0.000 0.947 331 V HN 0.005 nan 8.190 nan 0.000 0.479 332 R N 4.622 125.143 120.500 0.036 0.000 2.207 332 R HA 0.326 4.666 4.340 0.001 0.000 0.334 332 R C 0.651 176.943 176.300 -0.012 0.000 1.013 332 R CA -0.378 55.689 56.100 -0.055 0.000 0.858 332 R CB 0.538 30.765 30.300 -0.122 0.000 1.094 332 R HN 0.693 nan 8.270 nan 0.000 0.457 333 K N 2.263 122.634 120.400 -0.049 0.000 2.380 333 K HA 0.164 4.484 4.320 0.001 0.000 0.198 333 K C -0.345 176.275 176.600 0.033 0.000 1.070 333 K CA 0.078 56.396 56.287 0.052 0.000 1.040 333 K CB 1.297 33.826 32.500 0.048 0.000 0.903 333 K HN 0.249 nan 8.250 nan 0.000 0.549 334 V N 1.972 121.791 119.914 -0.157 0.000 2.417 334 V HA 0.344 4.465 4.120 0.001 0.000 0.291 334 V C -1.150 174.749 176.094 -0.324 0.000 1.024 334 V CA -0.770 61.471 62.300 -0.098 0.000 0.861 334 V CB 0.624 32.422 31.823 -0.042 0.000 0.985 334 V HN 0.050 nan 8.190 nan 0.000 0.436 335 Y N 3.388 123.749 120.300 0.102 0.000 2.477 335 Y HA 0.577 5.126 4.550 -0.000 0.000 0.347 335 Y C 0.173 176.141 175.900 0.113 0.000 0.981 335 Y CA -0.864 57.295 58.100 0.099 0.000 1.033 335 Y CB 1.906 40.427 38.460 0.102 0.000 1.245 335 Y HN 0.461 nan 8.280 nan 0.000 0.455 336 I N 2.464 123.179 120.570 0.241 0.000 2.533 336 I HA 0.031 4.202 4.170 0.001 0.000 0.284 336 I C 0.938 177.166 176.117 0.186 0.000 1.109 336 I CA 0.425 61.830 61.300 0.175 0.000 1.412 336 I CB 1.045 39.109 38.000 0.107 0.000 1.396 336 I HN 0.872 nan 8.210 nan 0.000 0.543 337 T N 0.195 114.858 114.554 0.181 0.000 3.023 337 T HA 0.132 4.482 4.350 0.001 0.000 0.249 337 T C 0.143 174.867 174.700 0.040 0.000 1.050 337 T CA -0.032 62.151 62.100 0.139 0.000 1.088 337 T CB 0.075 69.093 68.868 0.250 0.000 0.946 337 T HN 0.732 nan 8.240 nan 0.000 0.480 338 D N -0.397 120.037 120.400 0.057 0.000 2.768 338 D HA 0.148 4.788 4.640 0.001 0.000 0.327 338 D C -0.382 175.925 176.300 0.012 0.000 1.302 338 D CA -0.576 53.440 54.000 0.026 0.000 0.897 338 D CB 0.265 41.074 40.800 0.016 0.000 1.420 338 D HN -0.204 nan 8.370 nan 0.000 0.494 339 D N -1.035 119.346 120.400 -0.032 0.000 2.228 339 D HA -0.145 4.496 4.640 0.001 0.000 0.203 339 D C 0.364 176.375 176.300 -0.482 0.000 0.988 339 D CA 1.527 55.384 54.000 -0.238 0.000 0.864 339 D CB 0.129 40.772 40.800 -0.263 0.000 0.928 339 D HN 0.366 nan 8.370 nan 0.000 0.469 340 Y N -0.639 119.722 120.300 0.101 0.000 2.641 340 Y HA 0.151 4.702 4.550 0.002 0.000 0.248 340 Y C 0.474 176.498 175.900 0.206 0.000 1.170 340 Y CA -0.339 57.848 58.100 0.144 0.000 1.201 340 Y CB 0.788 39.352 38.460 0.173 0.000 1.232 340 Y HN -0.192 nan 8.280 nan 0.000 0.537 341 T N -1.687 113.031 114.554 0.274 0.000 2.883 341 T HA 0.921 5.272 4.350 0.001 0.000 0.301 341 T C -0.774 174.075 174.700 0.249 0.000 1.158 341 T CA -0.883 61.403 62.100 0.311 0.000 1.007 341 T CB 2.295 71.382 68.868 0.366 0.000 1.186 341 T HN 0.066 nan 8.240 nan 0.000 0.499 342 A N 1.470 124.452 122.820 0.269 0.000 2.520 342 A HA 0.892 5.213 4.320 0.001 0.000 0.298 342 A C -0.095 177.645 177.584 0.261 0.000 1.051 342 A CA -0.782 51.400 52.037 0.241 0.000 0.690 342 A CB 1.553 20.663 19.000 0.183 0.000 1.281 342 A HN 1.497 nan 8.150 nan 0.000 0.402 343 T N -0.864 113.854 114.554 0.273 0.000 2.887 343 T HA 0.832 5.183 4.350 0.001 0.000 0.288 343 T C -0.018 174.809 174.700 0.212 0.000 1.021 343 T CA -0.214 62.034 62.100 0.247 0.000 1.000 343 T CB 1.909 70.951 68.868 0.289 0.000 1.034 343 T HN 1.764 nan 8.240 nan 0.000 0.467 344 G N 1.711 110.599 108.800 0.146 0.000 2.687 344 G HA2 0.652 4.613 3.960 0.001 0.000 0.301 344 G HA3 0.652 4.613 3.960 0.001 0.000 0.301 344 G C -1.211 173.716 174.900 0.045 0.000 1.416 344 G CA -0.841 44.323 45.100 0.108 0.000 1.005 344 G HN 0.857 nan 8.290 nan 0.000 0.509 345 I N 1.746 122.336 120.570 0.032 0.000 2.466 345 I HA 0.393 4.564 4.170 0.001 0.000 0.289 345 I C 0.403 176.517 176.117 -0.005 0.000 1.026 345 I CA -1.016 60.258 61.300 -0.043 0.000 1.078 345 I CB 2.326 40.261 38.000 -0.109 0.000 1.249 345 I HN 0.594 nan 8.210 nan 0.000 0.429 346 A N 5.345 128.156 122.820 -0.015 0.000 3.091 346 A HA 0.665 4.986 4.320 0.001 0.000 0.264 346 A C 0.485 178.066 177.584 -0.005 0.000 1.673 346 A CA -0.012 52.027 52.037 0.003 0.000 1.362 346 A CB -0.637 18.369 19.000 0.009 0.000 1.137 346 A HN 0.958 nan 8.150 nan 0.000 0.617 347 G N -0.386 108.414 108.800 0.001 0.000 2.947 347 G HA2 0.588 4.549 3.960 0.001 0.000 0.293 347 G HA3 0.588 4.549 3.960 0.001 0.000 0.293 347 G C 0.092 175.004 174.900 0.020 0.000 1.243 347 G CA 0.258 45.359 45.100 0.001 0.000 0.802 347 G HN 0.696 nan 8.290 nan 0.000 0.560 348 T N -1.676 112.891 114.554 0.022 0.000 2.813 348 T HA 0.455 4.805 4.350 0.001 0.000 0.297 348 T C 1.825 176.558 174.700 0.056 0.000 1.036 348 T CA 0.823 62.942 62.100 0.033 0.000 1.044 348 T CB 1.215 70.098 68.868 0.026 0.000 0.993 348 T HN 1.312 nan 8.240 nan 0.000 0.535 349 A N 1.295 124.154 122.820 0.064 0.000 1.908 349 A HA 0.103 4.424 4.320 0.001 0.000 0.218 349 A C 2.660 180.300 177.584 0.093 0.000 1.181 349 A CA 2.034 54.130 52.037 0.098 0.000 0.627 349 A CB -1.573 17.478 19.000 0.085 0.000 0.818 349 A HN 1.246 nan 8.150 nan 0.000 0.445 350 A N -0.693 122.161 122.820 0.057 0.000 1.873 350 A HA 0.025 4.346 4.320 0.001 0.000 0.215 350 A C 2.230 179.840 177.584 0.043 0.000 1.186 350 A CA 1.718 53.779 52.037 0.039 0.000 0.616 350 A CB -0.976 18.041 19.000 0.027 0.000 0.823 350 A HN 0.407 nan 8.150 nan 0.000 0.442 351 V N -0.004 119.940 119.914 0.049 0.000 2.343 351 V HA -0.261 3.859 4.120 0.001 0.000 0.247 351 V C 3.047 179.196 176.094 0.092 0.000 1.051 351 V CA 1.978 64.313 62.300 0.058 0.000 1.036 351 V CB -1.258 30.579 31.823 0.023 0.000 0.654 351 V HN 0.621 nan 8.190 nan 0.000 0.451 352 A N -0.637 122.243 122.820 0.100 0.000 1.877 352 A HA -0.176 4.145 4.320 0.001 0.000 0.216 352 A C 2.456 180.122 177.584 0.136 0.000 1.186 352 A CA 2.145 54.283 52.037 0.168 0.000 0.620 352 A CB -0.759 18.386 19.000 0.241 0.000 0.822 352 A HN 0.323 nan 8.150 nan 0.000 0.443 353 V N -0.107 119.802 119.914 -0.009 0.000 2.453 353 V HA -0.125 3.996 4.120 0.001 0.000 0.247 353 V C 2.381 178.360 176.094 -0.192 0.000 1.048 353 V CA 2.244 64.324 62.300 -0.366 0.000 1.049 353 V CB -0.514 31.098 31.823 -0.351 0.000 0.672 353 V HN 0.538 nan 8.190 nan 0.000 0.457 354 E N -0.509 119.661 120.200 -0.049 0.000 2.106 354 E HA -0.190 4.161 4.350 0.001 0.000 0.192 354 E C 1.919 178.527 176.600 0.013 0.000 0.984 354 E CA 1.379 57.766 56.400 -0.022 0.000 0.806 354 E CB -0.381 29.321 29.700 0.005 0.000 0.750 354 E HN 0.693 nan 8.360 nan 0.000 0.458 355 F N 1.477 121.393 119.950 -0.056 0.000 2.084 355 F HA -0.130 4.397 4.527 0.000 0.000 0.296 355 F C 2.311 178.112 175.800 0.001 0.000 1.111 355 F CA 1.473 59.450 58.000 -0.037 0.000 1.224 355 F CB -0.295 38.678 39.000 -0.045 0.000 0.991 355 F HN -0.006 nan 8.300 nan 0.000 0.471 356 A N 0.279 123.207 122.820 0.180 0.000 1.908 356 A HA -0.238 4.083 4.320 0.001 0.000 0.218 356 A C 2.333 179.931 177.584 0.023 0.000 1.181 356 A CA 1.880 54.003 52.037 0.144 0.000 0.627 356 A CB -0.874 18.187 19.000 0.103 0.000 0.818 356 A HN 0.462 nan 8.150 nan 0.000 0.445 357 R N -0.996 119.457 120.500 -0.077 0.000 2.073 357 R HA -0.113 4.228 4.340 0.001 0.000 0.234 357 R C 2.053 178.304 176.300 -0.081 0.000 1.134 357 R CA 1.671 57.718 56.100 -0.089 0.000 0.952 357 R CB -0.399 29.833 30.300 -0.113 0.000 0.850 357 R HN 0.426 nan 8.270 nan 0.000 0.433 358 L N 0.084 121.239 121.223 -0.114 0.000 2.093 358 L HA -0.163 4.178 4.340 0.001 0.000 0.208 358 L C 1.961 178.766 176.870 -0.108 0.000 1.085 358 L CA 1.670 56.427 54.840 -0.138 0.000 0.755 358 L CB -0.717 41.220 42.059 -0.202 0.000 0.904 358 L HN 0.237 nan 8.230 nan 0.000 0.435 359 Y N -0.018 120.118 120.300 -0.274 0.000 2.220 359 Y HA -0.048 4.502 4.550 0.001 0.000 0.291 359 Y C 2.375 178.217 175.900 -0.097 0.000 1.129 359 Y CA 1.199 59.169 58.100 -0.217 0.000 1.161 359 Y CB -0.627 37.697 38.460 -0.227 0.000 0.997 359 Y HN 0.217 nan 8.280 nan 0.000 0.522 360 A N -0.756 122.002 122.820 -0.105 0.000 1.933 360 A HA -0.133 4.188 4.320 0.001 0.000 0.218 360 A C 2.362 179.874 177.584 -0.121 0.000 1.175 360 A CA 1.935 53.888 52.037 -0.139 0.000 0.628 360 A CB -1.263 17.713 19.000 -0.040 0.000 0.814 360 A HN 0.306 nan 8.150 nan 0.000 0.444 361 V N -0.197 119.662 119.914 -0.092 0.000 2.358 361 V HA -0.251 3.870 4.120 0.001 0.000 0.246 361 V C 2.515 178.575 176.094 -0.056 0.000 1.047 361 V CA 2.356 64.617 62.300 -0.066 0.000 1.035 361 V CB -0.622 31.153 31.823 -0.079 0.000 0.658 361 V HN 0.785 nan 8.190 nan 0.000 0.452 362 E N 0.092 120.234 120.200 -0.097 0.000 2.077 362 E HA -0.193 4.157 4.350 0.001 0.000 0.193 362 E C 2.155 178.736 176.600 -0.031 0.000 0.989 362 E CA 1.343 57.708 56.400 -0.058 0.000 0.800 362 E CB -0.149 29.511 29.700 -0.066 0.000 0.746 362 E HN 0.562 nan 8.360 nan 0.000 0.452 363 L N 0.252 121.368 121.223 -0.180 0.000 2.056 363 L HA -0.110 4.231 4.340 0.001 0.000 0.207 363 L C 2.633 179.508 176.870 0.009 0.000 1.078 363 L CA 1.412 56.161 54.840 -0.152 0.000 0.749 363 L CB -0.376 41.494 42.059 -0.315 0.000 0.901 363 L HN 0.234 nan 8.230 nan 0.000 0.433 364 E N -0.909 119.294 120.200 0.006 0.000 2.208 364 E HA -0.227 4.124 4.350 0.001 0.000 0.193 364 E C 2.141 178.797 176.600 0.093 0.000 0.988 364 E CA 0.370 56.797 56.400 0.045 0.000 0.828 364 E CB 0.084 29.795 29.700 0.019 0.000 0.763 364 E HN 0.461 nan 8.360 nan 0.000 0.478 365 H N -0.777 118.296 119.070 0.005 0.000 2.353 365 H HA -0.191 4.366 4.556 0.001 0.000 0.300 365 H C 1.871 177.215 175.328 0.026 0.000 1.090 365 H CA 1.750 57.802 56.048 0.007 0.000 1.327 365 H CB -0.062 29.702 29.762 0.004 0.000 1.383 365 H HN 0.298 nan 8.280 nan 0.000 0.508 366 Y N 1.566 121.859 120.300 -0.011 0.000 2.163 366 Y HA -0.183 4.368 4.550 0.001 0.000 0.288 366 Y C 2.780 178.635 175.900 -0.075 0.000 1.136 366 Y CA 1.988 60.047 58.100 -0.068 0.000 1.147 366 Y CB -0.224 38.222 38.460 -0.025 0.000 0.987 366 Y HN 0.270 nan 8.280 nan 0.000 0.509 367 E N 0.142 120.413 120.200 0.118 0.000 2.110 367 E HA -0.235 4.116 4.350 0.001 0.000 0.193 367 E C 1.985 178.546 176.600 -0.064 0.000 0.988 367 E CA 1.445 57.877 56.400 0.053 0.000 0.804 367 E CB -0.016 29.739 29.700 0.092 0.000 0.745 367 E HN 0.502 nan 8.360 nan 0.000 0.458 368 K N -0.026 120.323 120.400 -0.084 0.000 2.103 368 K HA -0.051 4.270 4.320 0.001 0.000 0.204 368 K C 2.259 178.757 176.600 -0.171 0.000 1.052 368 K CA 0.686 56.912 56.287 -0.102 0.000 0.945 368 K CB 0.042 32.497 32.500 -0.076 0.000 0.722 368 K HN 0.192 nan 8.250 nan 0.000 0.443 369 L N 0.924 121.982 121.223 -0.276 0.000 2.044 369 L HA -0.131 4.210 4.340 0.001 0.000 0.205 369 L C 1.843 178.528 176.870 -0.307 0.000 1.075 369 L CA 1.070 55.721 54.840 -0.314 0.000 0.747 369 L CB -0.076 41.729 42.059 -0.425 0.000 0.903 369 L HN 0.138 nan 8.230 nan 0.000 0.435 370 E N -0.716 119.230 120.200 -0.424 0.000 2.472 370 E HA 0.105 4.456 4.350 0.001 0.000 0.196 370 E C 1.585 178.064 176.600 -0.202 0.000 1.033 370 E CA 0.790 56.961 56.400 -0.382 0.000 0.886 370 E CB 0.753 30.043 29.700 -0.684 0.000 0.944 370 E HN 0.460 nan 8.360 nan 0.000 0.492 371 G N 1.200 109.912 108.800 -0.146 0.000 2.284 371 G HA2 -0.316 3.644 3.960 0.001 0.000 0.247 371 G HA3 -0.316 3.644 3.960 0.001 0.000 0.247 371 G C 0.555 175.450 174.900 -0.008 0.000 1.012 371 G CA 0.604 45.666 45.100 -0.063 0.000 0.618 371 G HN 0.330 nan 8.290 nan 0.000 0.521 372 V N -2.084 117.840 119.914 0.016 0.000 2.914 372 V HA 0.916 5.037 4.120 0.001 0.000 0.314 372 V C -2.271 173.941 176.094 0.198 0.000 1.084 372 V CA -2.173 60.185 62.300 0.098 0.000 0.963 372 V CB 2.224 34.106 31.823 0.098 0.000 1.025 372 V HN 0.179 nan 8.190 nan 0.000 0.432 373 P HA 0.375 nan 4.420 nan 0.000 0.276 373 P C -0.338 177.077 177.300 0.190 0.000 1.261 373 P CA -0.499 62.736 63.100 0.224 0.000 0.800 373 P CB 1.026 32.832 31.700 0.176 0.000 1.066 374 L N 0.574 121.795 121.223 -0.005 0.000 2.473 374 L HA 0.135 4.476 4.340 0.001 0.000 0.268 374 L C 1.605 178.444 176.870 -0.052 0.000 1.215 374 L CA 0.030 54.725 54.840 -0.241 0.000 0.823 374 L CB 0.005 41.782 42.059 -0.470 0.000 1.099 374 L HN 0.508 nan 8.230 nan 0.000 0.483 375 T N -1.701 112.819 114.554 -0.058 0.000 2.766 375 T HA 0.029 4.380 4.350 0.001 0.000 0.295 375 T C 0.910 175.622 174.700 0.020 0.000 1.024 375 T CA -0.273 61.853 62.100 0.043 0.000 1.018 375 T CB 0.422 69.296 68.868 0.010 0.000 1.002 375 T HN 0.418 nan 8.240 nan 0.000 0.532 376 F N 1.445 121.397 119.950 0.003 0.000 2.161 376 F HA 0.016 4.544 4.527 0.001 0.000 0.300 376 F C 2.612 178.374 175.800 -0.063 0.000 1.089 376 F CA 1.661 59.653 58.000 -0.014 0.000 1.282 376 F CB -0.969 38.023 39.000 -0.014 0.000 1.010 376 F HN 0.763 nan 8.300 nan 0.000 0.485 377 A N -0.168 122.598 122.820 -0.090 0.000 1.972 377 A HA -0.038 4.283 4.320 0.001 0.000 0.219 377 A C 2.477 179.887 177.584 -0.291 0.000 1.169 377 A CA 1.560 53.480 52.037 -0.195 0.000 0.635 377 A CB -1.680 17.272 19.000 -0.079 0.000 0.810 377 A HN 0.470 nan 8.150 nan 0.000 0.446 378 G N -0.478 108.179 108.800 -0.238 0.000 2.421 378 G HA2 -0.154 3.807 3.960 0.001 0.000 0.217 378 G HA3 -0.154 3.807 3.960 0.001 0.000 0.217 378 G C 1.652 176.386 174.900 -0.276 0.000 1.143 378 G CA 0.918 45.866 45.100 -0.253 0.000 0.784 378 G HN 0.563 nan 8.290 nan 0.000 0.541 379 K N -0.103 120.107 120.400 -0.317 0.000 2.057 379 K HA 0.084 4.405 4.320 0.001 0.000 0.206 379 K C 2.376 178.861 176.600 -0.192 0.000 1.050 379 K CA 0.797 56.941 56.287 -0.239 0.000 0.935 379 K CB -0.186 32.127 32.500 -0.311 0.000 0.715 379 K HN 0.314 nan 8.250 nan 0.000 0.439 380 I N 1.284 121.592 120.570 -0.436 0.000 2.252 380 I HA -0.267 3.904 4.170 0.001 0.000 0.245 380 I C 2.216 178.122 176.117 -0.352 0.000 1.102 380 I CA 0.939 61.988 61.300 -0.419 0.000 1.385 380 I CB -0.351 37.243 38.000 -0.676 0.000 1.064 380 I HN 0.180 nan 8.210 nan 0.000 0.414 381 N N 1.109 119.585 118.700 -0.374 0.000 2.104 381 N HA -0.184 4.557 4.740 0.001 0.000 0.190 381 N C 1.975 177.416 175.510 -0.115 0.000 1.024 381 N CA 1.439 54.331 53.050 -0.264 0.000 0.853 381 N CB 0.001 38.358 38.487 -0.216 0.000 1.008 381 N HN 0.082 nan 8.380 nan 0.000 0.424 382 R N -0.116 120.339 120.500 -0.076 0.000 2.092 382 R HA -0.052 4.288 4.340 0.001 0.000 0.231 382 R C 1.937 178.262 176.300 0.042 0.000 1.119 382 R CA 0.489 56.593 56.100 0.007 0.000 0.970 382 R CB -0.941 29.381 30.300 0.038 0.000 0.864 382 R HN 0.317 nan 8.270 nan 0.000 0.440 383 L N 0.780 122.016 121.223 0.022 0.000 2.056 383 L HA -0.014 4.327 4.340 0.001 0.000 0.207 383 L C 2.218 179.039 176.870 -0.082 0.000 1.078 383 L CA 1.801 56.539 54.840 -0.170 0.000 0.749 383 L CB -0.644 41.236 42.059 -0.299 0.000 0.901 383 L HN 0.102 nan 8.230 nan 0.000 0.433 384 A N -0.393 122.470 122.820 0.072 0.000 1.902 384 A HA -0.168 4.153 4.320 0.001 0.000 0.217 384 A C 2.255 179.892 177.584 0.088 0.000 1.181 384 A CA 2.001 54.163 52.037 0.208 0.000 0.623 384 A CB -0.843 18.303 19.000 0.243 0.000 0.818 384 A HN 0.485 nan 8.150 nan 0.000 0.443 385 I N -1.191 119.401 120.570 0.036 0.000 2.394 385 I HA -0.251 3.920 4.170 0.001 0.000 0.251 385 I C 2.694 178.811 176.117 0.000 0.000 1.136 385 I CA 1.381 62.696 61.300 0.025 0.000 1.425 385 I CB -0.172 37.835 38.000 0.012 0.000 1.079 385 I HN 0.378 nan 8.210 nan 0.000 0.425 386 M N -0.211 119.369 119.600 -0.034 0.000 2.200 386 M HA -0.150 4.331 4.480 0.001 0.000 0.265 386 M C 2.248 178.543 176.300 -0.009 0.000 1.066 386 M CA 1.421 56.680 55.300 -0.068 0.000 1.127 386 M CB 0.124 32.613 32.600 -0.186 0.000 1.379 386 M HN 0.047 nan 8.290 nan 0.000 0.420 387 V N 0.061 119.959 119.914 -0.027 0.000 2.358 387 V HA -0.231 3.890 4.120 0.001 0.000 0.246 387 V C 2.158 178.242 176.094 -0.017 0.000 1.047 387 V CA 1.692 63.952 62.300 -0.066 0.000 1.035 387 V CB -0.690 30.877 31.823 -0.426 0.000 0.658 387 V HN 0.443 nan 8.190 nan 0.000 0.452 388 R N 0.107 120.618 120.500 0.018 0.000 2.148 388 R HA -0.044 4.297 4.340 0.001 0.000 0.223 388 R C 2.356 178.674 176.300 0.029 0.000 1.088 388 R CA 1.147 57.273 56.100 0.044 0.000 0.985 388 R CB -0.549 29.795 30.300 0.073 0.000 0.880 388 R HN 0.587 nan 8.270 nan 0.000 0.451 389 G N 0.741 109.553 108.800 0.020 0.000 2.421 389 G HA2 -0.184 3.776 3.960 0.001 0.000 0.217 389 G HA3 -0.184 3.776 3.960 0.001 0.000 0.217 389 G C 1.199 176.109 174.900 0.016 0.000 1.143 389 G CA 0.249 45.357 45.100 0.014 0.000 0.784 389 G HN 0.220 nan 8.290 nan 0.000 0.541 390 N N 0.026 118.742 118.700 0.027 0.000 2.416 390 N HA 0.027 4.768 4.740 0.001 0.000 0.177 390 N C 1.646 177.168 175.510 0.020 0.000 1.036 390 N CA 0.254 53.324 53.050 0.033 0.000 0.901 390 N CB 0.077 38.609 38.487 0.075 0.000 0.976 390 N HN 0.132 nan 8.380 nan 0.000 0.444 391 L N 0.389 121.621 121.223 0.015 0.000 2.552 391 L HA 0.187 4.527 4.340 0.001 0.000 0.227 391 L C 0.929 177.807 176.870 0.013 0.000 1.146 391 L CA 0.200 55.047 54.840 0.011 0.000 0.858 391 L CB -0.512 41.554 42.059 0.013 0.000 0.969 391 L HN -0.026 nan 8.230 nan 0.000 0.451 401 L N 2.456 123.591 121.223 -0.147 0.000 2.265 401 L HA 0.500 4.841 4.340 0.001 0.000 0.289 401 L C -2.639 174.146 176.870 -0.141 0.000 1.033 401 L CA -1.988 52.774 54.840 -0.130 0.000 0.814 401 L CB 1.383 43.444 42.059 0.003 0.000 1.203 401 L HN 0.093 nan 8.230 nan 0.000 0.423 402 P HA 0.259 nan 4.420 nan 0.000 0.274 402 P C -1.111 176.264 177.300 0.124 0.000 1.237 402 P CA -0.539 62.455 63.100 -0.176 0.000 0.793 402 P CB 0.977 32.426 31.700 -0.418 0.000 0.977 403 L N 2.447 123.734 121.223 0.107 0.000 2.343 403 L HA 0.527 4.868 4.340 0.001 0.000 0.278 403 L C -1.390 175.587 176.870 0.178 0.000 0.996 403 L CA -0.712 54.224 54.840 0.159 0.000 0.831 403 L CB 1.174 43.301 42.059 0.113 0.000 1.232 403 L HN 0.171 nan 8.230 nan 0.000 0.413 404 L N 5.192 126.548 121.223 0.223 0.000 2.307 404 L HA 0.923 5.264 4.340 0.001 0.000 0.284 404 L C -0.540 176.482 176.870 0.253 0.000 1.023 404 L CA -0.002 54.984 54.840 0.243 0.000 0.810 404 L CB 1.500 43.717 42.059 0.263 0.000 1.231 404 L HN 0.756 nan 8.230 nan 0.000 0.423 405 A N 3.447 126.420 122.820 0.255 0.000 2.342 405 A HA 0.942 5.262 4.320 0.001 0.000 0.323 405 A C -0.234 177.526 177.584 0.293 0.000 1.125 405 A CA 0.163 52.341 52.037 0.235 0.000 0.785 405 A CB 1.260 20.372 19.000 0.186 0.000 1.221 405 A HN 0.955 nan 8.150 nan 0.000 0.463 406 G N -0.562 108.393 108.800 0.259 0.000 2.687 406 G HA2 0.556 4.516 3.960 0.001 0.000 0.291 406 G HA3 0.556 4.516 3.960 0.001 0.000 0.291 406 G C -2.093 172.856 174.900 0.081 0.000 1.420 406 G CA -0.431 44.844 45.100 0.292 0.000 0.796 406 G HN 0.999 nan 8.290 nan 0.000 0.485 407 Y N 0.571 120.851 120.300 -0.032 0.000 2.354 407 Y HA 0.488 5.039 4.550 0.001 0.000 0.330 407 Y C -1.210 174.540 175.900 -0.249 0.000 1.011 407 Y CA -0.905 57.110 58.100 -0.141 0.000 1.099 407 Y CB 2.316 40.805 38.460 0.047 0.000 1.179 407 Y HN 0.459 nan 8.280 nan 0.000 0.442 408 D N 5.857 125.847 120.400 -0.682 0.000 2.393 408 D HA 0.059 4.700 4.640 0.001 0.000 0.232 408 D C 0.786 176.770 176.300 -0.525 0.000 1.192 408 D CA 0.225 53.924 54.000 -0.501 0.000 0.882 408 D CB 0.839 41.362 40.800 -0.461 0.000 1.038 408 D HN 0.764 nan 8.370 nan 0.000 0.499 409 I N 3.498 123.788 120.570 -0.467 0.000 2.756 409 I HA -0.178 3.992 4.170 0.001 0.000 0.262 409 I C 1.156 176.994 176.117 -0.464 0.000 1.225 409 I CA 1.447 62.456 61.300 -0.486 0.000 1.472 409 I CB -0.133 37.398 38.000 -0.783 0.000 1.094 409 I HN 0.451 nan 8.210 nan 0.000 0.454 410 H N -0.274 118.714 119.070 -0.137 0.000 2.551 410 H HA 0.490 5.047 4.556 0.001 0.000 0.271 410 H C 0.995 176.265 175.328 -0.097 0.000 0.984 410 H CA 0.182 56.178 56.048 -0.087 0.000 1.164 410 H CB -0.025 29.707 29.762 -0.050 0.000 1.437 410 H HN 0.285 nan 8.280 nan 0.000 0.550 411 A N 0.956 123.720 122.820 -0.093 0.000 2.425 411 A HA 0.156 4.477 4.320 0.001 0.000 0.249 411 A C 1.671 179.205 177.584 -0.083 0.000 1.084 411 A CA 0.189 52.160 52.037 -0.110 0.000 0.781 411 A CB 0.298 19.167 19.000 -0.218 0.000 1.019 411 A HN 0.498 nan 8.150 nan 0.000 0.490 412 S N 1.206 116.875 115.700 -0.052 0.000 2.353 412 S HA -0.163 4.308 4.470 0.001 0.000 0.222 412 S C 0.635 175.211 174.600 -0.039 0.000 1.035 412 S CA 1.536 59.716 58.200 -0.033 0.000 1.025 412 S CB -0.387 62.800 63.200 -0.022 0.000 0.902 412 S HN 0.777 nan 8.310 nan 0.000 0.440 413 D N 3.181 123.548 120.400 -0.056 0.000 2.428 413 D HA 0.343 4.984 4.640 0.001 0.000 0.221 413 D C -1.399 174.856 176.300 -0.076 0.000 1.123 413 D CA -2.643 51.328 54.000 -0.049 0.000 0.869 413 D CB 1.511 42.286 40.800 -0.042 0.000 1.032 413 D HN 0.106 nan 8.370 nan 0.000 0.506 414 P HA -0.165 nan 4.420 nan 0.000 0.222 414 P C 1.080 178.391 177.300 0.018 0.000 1.147 414 P CA 0.729 63.821 63.100 -0.014 0.000 0.790 414 P CB 0.559 32.299 31.700 0.068 0.000 0.780 415 Q N 0.517 120.320 119.800 0.006 0.000 2.167 415 Q HA -0.047 4.294 4.340 0.001 0.000 0.202 415 Q C 1.757 177.742 176.000 -0.025 0.000 0.970 415 Q CA 1.748 57.560 55.803 0.017 0.000 0.855 415 Q CB -0.444 28.306 28.738 0.019 0.000 0.911 415 Q HN 0.405 nan 8.270 nan 0.000 0.438 416 S N -1.466 114.192 115.700 -0.071 0.000 2.588 416 S HA 0.468 4.939 4.470 0.001 0.000 0.245 416 S C 1.107 175.585 174.600 -0.204 0.000 1.021 416 S CA 0.128 58.269 58.200 -0.099 0.000 1.006 416 S CB 0.737 63.899 63.200 -0.063 0.000 0.830 416 S HN 0.220 nan 8.310 nan 0.000 0.468 417 A N 1.066 123.683 122.820 -0.340 0.000 2.238 417 A HA 0.528 4.849 4.320 0.001 0.000 0.208 417 A C 1.298 178.461 177.584 -0.702 0.000 1.177 417 A CA 0.208 51.858 52.037 -0.646 0.000 0.804 417 A CB -0.803 17.553 19.000 -1.074 0.000 0.823 417 A HN 0.678 nan 8.150 nan 0.000 0.482 418 G N 0.127 108.702 108.800 -0.374 0.000 2.442 418 G HA2 0.466 4.426 3.960 0.001 0.000 0.249 418 G HA3 0.466 4.426 3.960 0.001 0.000 0.249 418 G C -0.124 174.635 174.900 -0.236 0.000 1.263 418 G CA -0.414 44.564 45.100 -0.203 0.000 0.846 418 G HN 0.262 nan 8.290 nan 0.000 0.555 419 R N 1.099 121.458 120.500 -0.234 0.000 2.686 419 R HA 0.501 4.841 4.340 0.001 0.000 0.283 419 R C -1.014 175.284 176.300 -0.003 0.000 0.978 419 R CA -0.759 55.213 56.100 -0.214 0.000 0.897 419 R CB 2.284 32.212 30.300 -0.619 0.000 1.192 419 R HN 0.473 nan 8.270 nan 0.000 0.457 420 I N 1.838 122.440 120.570 0.054 0.000 2.499 420 I HA 0.404 4.574 4.170 0.001 0.000 0.288 420 I C -0.647 175.546 176.117 0.125 0.000 1.048 420 I CA -1.030 60.332 61.300 0.104 0.000 1.062 420 I CB 2.445 40.481 38.000 0.060 0.000 1.238 420 I HN 0.087 nan 8.210 nan 0.000 0.426 421 V N 4.612 124.623 119.914 0.160 0.000 2.531 421 V HA 0.566 4.687 4.120 0.001 0.000 0.301 421 V C -0.095 176.035 176.094 0.060 0.000 1.034 421 V CA -0.488 61.878 62.300 0.111 0.000 0.865 421 V CB 1.869 33.778 31.823 0.143 0.000 0.995 421 V HN 0.865 nan 8.190 nan 0.000 0.424 422 S N 3.679 119.349 115.700 -0.050 0.000 2.689 422 S HA 0.891 5.362 4.470 0.001 0.000 0.306 422 S C -1.137 173.317 174.600 -0.242 0.000 1.104 422 S CA -0.675 57.519 58.200 -0.011 0.000 0.973 422 S CB 2.020 65.228 63.200 0.013 0.000 1.121 422 S HN 0.322 nan 8.310 nan 0.000 0.523 423 F N 0.954 120.928 119.950 0.039 0.000 2.540 423 F HA 0.434 4.961 4.527 0.001 0.000 0.317 423 F C 0.012 175.814 175.800 0.004 0.000 1.104 423 F CA -0.695 57.328 58.000 0.038 0.000 0.913 423 F CB 1.832 40.846 39.000 0.024 0.000 1.170 423 F HN 0.778 nan 8.300 nan 0.000 0.450 424 D N 1.299 121.778 120.400 0.132 0.000 2.423 424 D HA 0.444 5.085 4.640 0.001 0.000 0.255 424 D C 1.066 177.418 176.300 0.087 0.000 1.174 424 D CA -0.427 53.613 54.000 0.068 0.000 1.008 424 D CB 0.707 41.511 40.800 0.007 0.000 1.101 424 D HN 0.529 nan 8.370 nan 0.000 0.516 425 A N 0.260 123.107 122.820 0.044 0.000 1.958 425 A HA -0.095 4.226 4.320 0.001 0.000 0.221 425 A C 2.086 179.694 177.584 0.040 0.000 1.178 425 A CA 2.307 54.364 52.037 0.033 0.000 0.642 425 A CB -1.394 17.615 19.000 0.014 0.000 0.816 425 A HN 0.733 nan 8.150 nan 0.000 0.453 426 A N -2.036 120.811 122.820 0.045 0.000 2.238 426 A HA 0.412 4.733 4.320 0.001 0.000 0.208 426 A C 1.758 179.394 177.584 0.086 0.000 1.177 426 A CA 1.171 53.237 52.037 0.049 0.000 0.804 426 A CB -0.974 18.044 19.000 0.030 0.000 0.823 426 A HN 1.991 nan 8.150 nan 0.000 0.482 427 G N -1.802 107.080 108.800 0.136 0.000 2.136 427 G HA2 -0.026 3.935 3.960 0.001 0.000 0.242 427 G HA3 -0.026 3.935 3.960 0.001 0.000 0.242 427 G C 0.544 175.665 174.900 0.368 0.000 0.989 427 G CA 0.135 45.372 45.100 0.230 0.000 0.682 427 G HN 1.392 nan 8.290 nan 0.000 0.522 428 G N 0.393 109.336 108.800 0.238 0.000 2.338 428 G HA2 0.536 4.496 3.960 0.001 0.000 0.298 428 G HA3 0.536 4.496 3.960 0.001 0.000 0.298 428 G C 0.716 175.608 174.900 -0.013 0.000 1.140 428 G CA -0.172 45.005 45.100 0.127 0.000 0.860 428 G HN 0.881 nan 8.290 nan 0.000 0.470 429 W N 2.325 123.460 121.300 -0.275 0.000 2.184 429 W HA 0.551 5.211 4.660 0.001 0.000 0.338 429 W C -0.782 175.508 176.519 -0.382 0.000 1.257 429 W CA -1.063 55.866 57.345 -0.694 0.000 1.243 429 W CB 0.604 29.678 29.460 -0.643 0.000 1.122 429 W HN 0.324 nan 8.180 nan 0.000 0.585 430 N N 2.454 121.024 118.700 -0.216 0.000 2.519 430 N HA 0.299 5.040 4.740 0.001 0.000 0.291 430 N C -1.526 173.975 175.510 -0.014 0.000 1.107 430 N CA -0.558 52.371 53.050 -0.201 0.000 0.904 430 N CB 1.627 39.993 38.487 -0.203 0.000 1.500 430 N HN 0.452 nan 8.380 nan 0.000 0.510 431 I N 2.187 122.795 120.570 0.063 0.000 2.416 431 I HA 0.076 4.247 4.170 0.001 0.000 0.288 431 I C 0.446 176.562 176.117 -0.001 0.000 1.051 431 I CA -0.247 61.119 61.300 0.111 0.000 1.375 431 I CB 0.724 38.839 38.000 0.192 0.000 1.407 431 I HN 0.185 nan 8.210 nan 0.000 0.516 432 E N 6.991 127.180 120.200 -0.018 0.000 2.152 432 E HA 0.099 4.450 4.350 0.001 0.000 0.285 432 E C 0.297 176.841 176.600 -0.092 0.000 1.043 432 E CA -0.089 56.264 56.400 -0.080 0.000 0.839 432 E CB 1.208 30.848 29.700 -0.101 0.000 1.069 432 E HN 0.452 nan 8.360 nan 0.000 0.399 433 E N 1.842 121.975 120.200 -0.111 0.000 2.452 433 E HA -0.031 4.320 4.350 0.001 0.000 0.197 433 E C 0.756 177.274 176.600 -0.138 0.000 1.022 433 E CA 0.136 56.477 56.400 -0.098 0.000 0.890 433 E CB 0.517 30.174 29.700 -0.072 0.000 0.918 433 E HN 0.404 nan 8.360 nan 0.000 0.496 434 E N 0.079 120.133 120.200 -0.243 0.000 2.268 434 E HA -0.070 4.281 4.350 0.001 0.000 0.195 434 E C 1.390 177.709 176.600 -0.467 0.000 0.995 434 E CA 0.983 57.159 56.400 -0.374 0.000 0.836 434 E CB 0.250 29.582 29.700 -0.613 0.000 0.763 434 E HN 0.402 nan 8.360 nan 0.000 0.491 435 G N 0.324 108.895 108.800 -0.382 0.000 2.238 435 G HA2 -0.238 3.723 3.960 0.001 0.000 0.217 435 G HA3 -0.238 3.723 3.960 0.001 0.000 0.217 435 G C 0.042 174.764 174.900 -0.298 0.000 0.996 435 G CA 0.198 45.128 45.100 -0.284 0.000 0.632 435 G HN 0.297 nan 8.290 nan 0.000 0.503 436 Y N -1.390 118.716 120.300 -0.323 0.000 2.638 436 Y HA 0.888 5.439 4.550 0.001 0.000 0.335 436 Y C -0.670 175.163 175.900 -0.111 0.000 1.155 436 Y CA -1.358 56.618 58.100 -0.207 0.000 1.046 436 Y CB 1.194 39.484 38.460 -0.282 0.000 1.303 436 Y HN 0.392 nan 8.280 nan 0.000 0.460 437 Q N 1.319 121.199 119.800 0.133 0.000 2.522 437 Q HA 0.858 5.199 4.340 0.001 0.000 0.285 437 Q C -2.104 173.969 176.000 0.122 0.000 0.982 437 Q CA -0.264 55.589 55.803 0.083 0.000 0.805 437 Q CB 2.570 31.316 28.738 0.013 0.000 1.457 437 Q HN 1.325 nan 8.270 nan 0.000 0.394 438 A N 1.087 123.964 122.820 0.095 0.000 2.549 438 A HA 0.851 5.171 4.320 0.001 0.000 0.297 438 A C -1.336 176.282 177.584 0.058 0.000 1.061 438 A CA -0.042 52.045 52.037 0.083 0.000 0.690 438 A CB 1.378 20.432 19.000 0.090 0.000 1.287 438 A HN 1.230 nan 8.150 nan 0.000 0.402 439 V N -0.864 119.083 119.914 0.054 0.000 2.876 439 V HA 1.042 5.163 4.120 0.001 0.000 0.312 439 V C 0.245 176.359 176.094 0.034 0.000 1.085 439 V CA 0.132 62.455 62.300 0.039 0.000 0.945 439 V CB 0.945 32.792 31.823 0.041 0.000 1.017 439 V HN 2.863 nan 8.190 nan 0.000 0.428 440 G N 2.551 111.365 108.800 0.023 0.000 2.384 440 G HA2 0.138 4.099 3.960 0.001 0.000 0.668 440 G HA3 0.138 4.099 3.960 0.001 0.000 0.668 440 G C 0.470 175.384 174.900 0.023 0.000 1.280 440 G CA 0.329 45.443 45.100 0.022 0.000 0.992 440 G HN 2.193 nan 8.290 nan 0.000 0.512 441 S N -1.235 114.484 115.700 0.032 0.000 2.474 441 S HA 0.249 4.719 4.470 0.001 0.000 0.235 441 S C 1.906 176.553 174.600 0.079 0.000 0.997 441 S CA 1.803 60.028 58.200 0.041 0.000 0.949 441 S CB 0.193 63.420 63.200 0.045 0.000 0.766 441 S HN 2.118 nan 8.310 nan 0.000 0.517 442 G N 1.144 110.007 108.800 0.105 0.000 3.575 442 G HA2 0.290 4.250 3.960 0.001 0.000 0.273 442 G HA3 0.290 4.250 3.960 0.001 0.000 0.273 442 G C 1.140 176.123 174.900 0.139 0.000 1.053 442 G CA 0.282 45.509 45.100 0.211 0.000 0.803 442 G HN 0.584 nan 8.290 nan 0.000 0.528 443 S N 0.532 116.259 115.700 0.046 0.000 2.370 443 S HA -0.115 4.356 4.470 0.001 0.000 0.226 443 S C 2.160 176.754 174.600 -0.010 0.000 1.033 443 S CA 0.801 59.017 58.200 0.027 0.000 1.011 443 S CB -0.251 62.956 63.200 0.013 0.000 0.852 443 S HN 0.096 nan 8.310 nan 0.000 0.457 444 L N 0.469 121.615 121.223 -0.128 0.000 2.083 444 L HA 0.161 4.502 4.340 0.001 0.000 0.209 444 L C 2.301 179.075 176.870 -0.159 0.000 1.083 444 L CA 1.385 56.105 54.840 -0.201 0.000 0.752 444 L CB -1.301 40.539 42.059 -0.365 0.000 0.899 444 L HN 0.259 nan 8.230 nan 0.000 0.433 445 F N -0.674 119.287 119.950 0.017 0.000 2.186 445 F HA -0.099 4.429 4.527 0.001 0.000 0.299 445 F C 2.440 178.249 175.800 0.015 0.000 1.090 445 F CA 0.943 58.950 58.000 0.013 0.000 1.307 445 F CB -1.260 37.743 39.000 0.005 0.000 1.019 445 F HN 0.053 nan 8.300 nan 0.000 0.489 446 A N -0.257 122.680 122.820 0.196 0.000 1.929 446 A HA -0.141 4.180 4.320 0.001 0.000 0.216 446 A C 2.249 179.870 177.584 0.061 0.000 1.176 446 A CA 1.320 53.427 52.037 0.117 0.000 0.628 446 A CB -0.538 18.526 19.000 0.106 0.000 0.816 446 A HN 0.280 nan 8.150 nan 0.000 0.444 447 K N -0.232 120.212 120.400 0.072 0.000 2.097 447 K HA -0.036 4.285 4.320 0.001 0.000 0.205 447 K C 2.219 178.846 176.600 0.045 0.000 1.050 447 K CA 1.351 57.695 56.287 0.095 0.000 0.938 447 K CB -0.097 32.489 32.500 0.144 0.000 0.718 447 K HN 0.423 nan 8.250 nan 0.000 0.442 448 S N 0.197 115.927 115.700 0.050 0.000 2.428 448 S HA -0.097 4.374 4.470 0.001 0.000 0.230 448 S C 1.900 176.515 174.600 0.024 0.000 1.014 448 S CA 1.076 59.305 58.200 0.048 0.000 0.957 448 S CB -0.014 63.226 63.200 0.067 0.000 0.784 448 S HN 0.286 nan 8.310 nan 0.000 0.499 449 S N 1.239 116.953 115.700 0.023 0.000 2.377 449 S HA 0.081 4.552 4.470 0.001 0.000 0.223 449 S C 1.872 176.430 174.600 -0.071 0.000 1.030 449 S CA 0.758 58.964 58.200 0.009 0.000 0.970 449 S CB -0.266 62.962 63.200 0.047 0.000 0.830 449 S HN 0.425 nan 8.310 nan 0.000 0.473 450 M N 0.961 120.447 119.600 -0.190 0.000 2.296 450 M HA -0.035 4.446 4.480 0.001 0.000 0.265 450 M C 2.292 178.294 176.300 -0.498 0.000 1.064 450 M CA 1.180 56.233 55.300 -0.412 0.000 1.109 450 M CB -0.255 31.892 32.600 -0.753 0.000 1.396 450 M HN 0.294 nan 8.290 nan 0.000 0.430 451 K N 0.502 120.689 120.400 -0.356 0.000 2.103 451 K HA -0.165 4.156 4.320 0.001 0.000 0.207 451 K C 1.728 178.335 176.600 0.012 0.000 1.048 451 K CA 1.151 57.390 56.287 -0.080 0.000 0.930 451 K CB 0.198 32.737 32.500 0.066 0.000 0.716 451 K HN 0.137 nan 8.250 nan 0.000 0.444 452 K N 0.194 120.590 120.400 -0.007 0.000 2.314 452 K HA 0.039 4.360 4.320 0.001 0.000 0.198 452 K C 1.742 178.355 176.600 0.022 0.000 1.045 452 K CA 0.579 56.879 56.287 0.021 0.000 0.988 452 K CB 0.355 32.867 32.500 0.019 0.000 0.783 452 K HN 0.233 nan 8.250 nan 0.000 0.484 453 L N -0.832 120.395 121.223 0.007 0.000 2.664 453 L HA 0.115 4.456 4.340 0.001 0.000 0.233 453 L C 1.809 178.711 176.870 0.054 0.000 1.113 453 L CA -0.099 54.751 54.840 0.017 0.000 0.896 453 L CB -0.155 41.905 42.059 0.002 0.000 1.163 453 L HN -0.050 nan 8.230 nan 0.000 0.497 454 Y N 1.751 122.005 120.300 -0.076 0.000 2.274 454 Y HA -0.284 4.266 4.550 0.001 0.000 0.290 454 Y C 2.824 178.742 175.900 0.030 0.000 1.145 454 Y CA 1.314 59.401 58.100 -0.022 0.000 1.203 454 Y CB -0.178 38.294 38.460 0.019 0.000 0.984 454 Y HN 0.299 nan 8.280 nan 0.000 0.533 455 S N -0.764 114.927 115.700 -0.014 0.000 2.442 455 S HA -0.244 4.227 4.470 0.001 0.000 0.236 455 S C 1.597 176.135 174.600 -0.104 0.000 1.007 455 S CA 1.371 59.529 58.200 -0.070 0.000 0.965 455 S CB -0.529 62.672 63.200 0.001 0.000 0.773 455 S HN 0.664 nan 8.310 nan 0.000 0.504 456 Q N 0.571 120.319 119.800 -0.087 0.000 2.451 456 Q HA 0.197 4.537 4.340 0.001 0.000 0.206 456 Q C -0.347 175.591 176.000 -0.103 0.000 0.947 456 Q CA 0.156 55.914 55.803 -0.075 0.000 0.937 456 Q CB 0.118 28.829 28.738 -0.045 0.000 1.025 456 Q HN 0.412 nan 8.270 nan 0.000 0.511 457 V N 2.036 121.841 119.914 -0.183 0.000 2.372 457 V HA 0.023 4.144 4.120 0.001 0.000 0.261 457 V C 1.062 177.072 176.094 -0.140 0.000 1.055 457 V CA 0.640 62.837 62.300 -0.172 0.000 0.930 457 V CB 0.713 32.398 31.823 -0.229 0.000 1.031 457 V HN 0.344 nan 8.190 nan 0.000 0.479 458 T N -0.189 114.321 114.554 -0.073 0.000 2.975 458 T HA 0.294 4.645 4.350 0.001 0.000 0.257 458 T C 0.132 174.835 174.700 0.005 0.000 1.003 458 T CA 0.346 62.423 62.100 -0.037 0.000 0.932 458 T CB 0.214 69.058 68.868 -0.039 0.000 1.087 458 T HN 0.721 nan 8.240 nan 0.000 0.512 459 D N -1.200 119.184 120.400 -0.026 0.000 2.779 459 D HA 0.472 5.113 4.640 0.001 0.000 0.331 459 D C 1.275 177.329 176.300 -0.410 0.000 1.331 459 D CA -0.401 53.557 54.000 -0.070 0.000 0.866 459 D CB 0.167 40.918 40.800 -0.082 0.000 1.409 459 D HN -0.077 nan 8.370 nan 0.000 0.486 460 G N -0.816 107.484 108.800 -0.832 0.000 2.432 460 G HA2 -0.243 3.718 3.960 0.001 0.000 0.219 460 G HA3 -0.243 3.718 3.960 0.001 0.000 0.219 460 G C 1.013 175.571 174.900 -0.570 0.000 1.135 460 G CA 1.316 45.615 45.100 -1.335 0.000 0.767 460 G HN 0.596 nan 8.290 nan 0.000 0.550 461 D N 0.226 120.431 120.400 -0.325 0.000 2.123 461 D HA -0.050 4.591 4.640 0.001 0.000 0.200 461 D C 2.706 178.917 176.300 -0.148 0.000 0.976 461 D CA 1.270 55.156 54.000 -0.190 0.000 0.831 461 D CB 0.083 40.804 40.800 -0.132 0.000 0.974 461 D HN 0.267 nan 8.370 nan 0.000 0.469 462 S N -0.641 114.974 115.700 -0.141 0.000 2.402 462 S HA -0.039 4.431 4.470 0.001 0.000 0.229 462 S C 2.087 176.647 174.600 -0.067 0.000 1.021 462 S CA 0.881 59.026 58.200 -0.091 0.000 0.974 462 S CB -0.504 62.647 63.200 -0.082 0.000 0.800 462 S HN 0.419 nan 8.310 nan 0.000 0.484 463 G N 1.732 110.473 108.800 -0.100 0.000 2.402 463 G HA2 -0.103 3.858 3.960 0.001 0.000 0.216 463 G HA3 -0.103 3.858 3.960 0.001 0.000 0.216 463 G C 1.351 176.262 174.900 0.019 0.000 1.162 463 G CA 0.610 45.709 45.100 -0.001 0.000 0.777 463 G HN 0.428 nan 8.290 nan 0.000 0.539 464 L N 0.330 121.523 121.223 -0.049 0.000 2.156 464 L HA 0.201 4.542 4.340 0.001 0.000 0.208 464 L C 2.628 179.494 176.870 -0.007 0.000 1.095 464 L CA 1.509 56.339 54.840 -0.017 0.000 0.770 464 L CB -0.363 41.664 42.059 -0.052 0.000 0.914 464 L HN 0.136 nan 8.230 nan 0.000 0.439 465 R N -1.099 119.385 120.500 -0.027 0.000 2.092 465 R HA -0.078 4.263 4.340 0.001 0.000 0.231 465 R C 1.960 178.259 176.300 -0.001 0.000 1.119 465 R CA 1.572 57.658 56.100 -0.024 0.000 0.970 465 R CB -0.090 30.185 30.300 -0.042 0.000 0.864 465 R HN 0.351 nan 8.270 nan 0.000 0.440 466 V N 0.590 120.514 119.914 0.016 0.000 2.719 466 V HA -0.086 4.034 4.120 0.001 0.000 0.252 466 V C 2.316 178.440 176.094 0.050 0.000 1.065 466 V CA 1.453 63.773 62.300 0.033 0.000 1.086 466 V CB -0.059 31.797 31.823 0.055 0.000 0.700 466 V HN 0.406 nan 8.190 nan 0.000 0.467 467 A N -0.018 122.841 122.820 0.064 0.000 1.897 467 A HA -0.112 4.209 4.320 0.001 0.000 0.215 467 A C 2.352 179.980 177.584 0.073 0.000 1.181 467 A CA 1.820 53.904 52.037 0.077 0.000 0.620 467 A CB -0.536 18.518 19.000 0.089 0.000 0.821 467 A HN 0.314 nan 8.150 nan 0.000 0.443 468 V N -0.037 119.914 119.914 0.063 0.000 2.427 468 V HA -0.238 3.883 4.120 0.001 0.000 0.248 468 V C 2.473 178.629 176.094 0.103 0.000 1.051 468 V CA 2.251 64.598 62.300 0.079 0.000 1.048 468 V CB -0.654 31.201 31.823 0.052 0.000 0.666 468 V HN 0.752 nan 8.190 nan 0.000 0.456 469 E N 0.099 120.341 120.200 0.069 0.000 2.150 469 E HA -0.175 4.176 4.350 0.001 0.000 0.193 469 E C 2.231 178.908 176.600 0.128 0.000 0.985 469 E CA 1.136 57.584 56.400 0.080 0.000 0.814 469 E CB -0.192 29.519 29.700 0.018 0.000 0.752 469 E HN 0.580 nan 8.360 nan 0.000 0.466 470 A N 0.766 123.640 122.820 0.090 0.000 1.902 470 A HA -0.140 4.180 4.320 0.001 0.000 0.217 470 A C 2.139 179.786 177.584 0.105 0.000 1.181 470 A CA 0.966 53.052 52.037 0.082 0.000 0.623 470 A CB -0.584 18.446 19.000 0.050 0.000 0.818 470 A HN 0.295 nan 8.150 nan 0.000 0.443 471 L N -2.227 119.063 121.223 0.111 0.000 2.093 471 L HA -0.183 4.158 4.340 0.001 0.000 0.208 471 L C 2.563 179.491 176.870 0.097 0.000 1.085 471 L CA 1.648 56.548 54.840 0.100 0.000 0.755 471 L CB -0.535 41.583 42.059 0.099 0.000 0.904 471 L HN 0.605 nan 8.230 nan 0.000 0.435 472 Y N 0.922 121.239 120.300 0.028 0.000 2.145 472 Y HA -0.296 4.254 4.550 0.001 0.000 0.286 472 Y C 2.333 178.230 175.900 -0.006 0.000 1.145 472 Y CA 1.785 59.894 58.100 0.015 0.000 1.148 472 Y CB -0.089 38.382 38.460 0.018 0.000 0.981 472 Y HN 0.203 nan 8.280 nan 0.000 0.507 473 D N -0.273 120.207 120.400 0.133 0.000 2.264 473 D HA -0.091 4.550 4.640 0.001 0.000 0.208 473 D C 2.038 178.304 176.300 -0.058 0.000 0.966 473 D CA 1.119 55.144 54.000 0.042 0.000 0.864 473 D CB -0.153 40.711 40.800 0.107 0.000 0.933 473 D HN 0.499 nan 8.370 nan 0.000 0.499 474 A N 0.533 123.350 122.820 -0.005 0.000 2.021 474 A HA 0.194 4.515 4.320 0.001 0.000 0.216 474 A C 2.172 179.701 177.584 -0.091 0.000 1.163 474 A CA 1.277 53.333 52.037 0.032 0.000 0.676 474 A CB -0.009 19.056 19.000 0.108 0.000 0.818 474 A HN 0.199 nan 8.150 nan 0.000 0.453 475 A N -0.449 122.277 122.820 -0.157 0.000 1.984 475 A HA 0.041 4.361 4.320 0.001 0.000 0.214 475 A C 1.703 179.118 177.584 -0.282 0.000 1.173 475 A CA 1.436 53.354 52.037 -0.198 0.000 0.673 475 A CB -0.346 18.529 19.000 -0.207 0.000 0.830 475 A HN 0.404 nan 8.150 nan 0.000 0.453 476 D N -0.044 120.135 120.400 -0.368 0.000 2.218 476 D HA -0.110 4.531 4.640 0.001 0.000 0.204 476 D C 0.950 177.053 176.300 -0.328 0.000 0.976 476 D CA 1.388 55.180 54.000 -0.347 0.000 0.853 476 D CB 0.091 40.694 40.800 -0.327 0.000 0.939 476 D HN 0.411 nan 8.370 nan 0.000 0.481 477 D N -1.042 119.078 120.400 -0.467 0.000 2.422 477 D HA 0.028 4.668 4.640 0.001 0.000 0.218 477 D C -0.224 175.779 176.300 -0.496 0.000 1.047 477 D CA 0.155 53.730 54.000 -0.708 0.000 0.885 477 D CB 0.400 40.209 40.800 -1.651 0.000 1.035 477 D HN 0.166 nan 8.370 nan 0.000 0.502 478 D N 0.099 120.332 120.400 -0.279 0.000 2.425 478 D HA 0.089 4.729 4.640 0.001 0.000 0.240 478 D C 1.168 177.439 176.300 -0.049 0.000 1.080 478 D CA -0.409 53.566 54.000 -0.041 0.000 0.836 478 D CB 1.579 42.452 40.800 0.122 0.000 1.125 478 D HN -0.182 nan 8.370 nan 0.000 0.525 479 S N 2.562 118.242 115.700 -0.033 0.000 2.474 479 S HA -0.100 4.371 4.470 0.001 0.000 0.235 479 S C 1.791 176.379 174.600 -0.021 0.000 0.997 479 S CA 0.660 58.838 58.200 -0.036 0.000 0.949 479 S CB -0.125 63.058 63.200 -0.027 0.000 0.766 479 S HN 0.447 nan 8.310 nan 0.000 0.517 480 A N 0.877 123.696 122.820 -0.001 0.000 2.169 480 A HA 0.273 4.594 4.320 0.001 0.000 0.212 480 A C 1.083 178.668 177.584 0.002 0.000 1.153 480 A CA 0.511 52.551 52.037 0.004 0.000 0.756 480 A CB -0.376 18.635 19.000 0.018 0.000 0.813 480 A HN 0.458 nan 8.150 nan 0.000 0.471 481 T N 0.515 115.066 114.554 -0.004 0.000 2.795 481 T HA 0.516 4.867 4.350 0.001 0.000 0.282 481 T C 0.304 174.982 174.700 -0.037 0.000 0.980 481 T CA 0.044 62.139 62.100 -0.008 0.000 1.012 481 T CB 1.519 70.391 68.868 0.007 0.000 0.936 481 T HN 0.311 nan 8.240 nan 0.000 0.457 482 G N 1.639 110.420 108.800 -0.031 0.000 2.338 482 G HA2 0.550 4.510 3.960 0.001 0.000 0.298 482 G HA3 0.550 4.510 3.960 0.001 0.000 0.298 482 G C 0.441 175.307 174.900 -0.057 0.000 1.140 482 G CA -0.614 44.456 45.100 -0.049 0.000 0.860 482 G HN 0.864 nan 8.290 nan 0.000 0.470 483 G N 1.567 110.314 108.800 -0.089 0.000 2.588 483 G HA2 0.549 4.510 3.960 0.001 0.000 0.281 483 G HA3 0.549 4.510 3.960 0.001 0.000 0.281 483 G C -2.474 172.401 174.900 -0.042 0.000 1.236 483 G CA -1.078 43.969 45.100 -0.087 0.000 0.969 483 G HN 0.510 nan 8.290 nan 0.000 0.504 484 P HA 0.142 nan 4.420 nan 0.000 0.271 484 P C -0.850 176.352 177.300 -0.163 0.000 1.233 484 P CA -0.066 63.012 63.100 -0.035 0.000 0.764 484 P CB 0.854 32.703 31.700 0.249 0.000 0.825 485 D N 3.505 123.691 120.400 -0.356 0.000 2.411 485 D HA 0.074 4.715 4.640 0.001 0.000 0.225 485 D C 0.718 176.813 176.300 -0.341 0.000 1.156 485 D CA -0.211 53.626 54.000 -0.272 0.000 0.874 485 D CB 0.518 41.181 40.800 -0.228 0.000 1.034 485 D HN 0.042 nan 8.370 nan 0.000 0.502 486 L N 3.978 125.113 121.223 -0.148 0.000 2.291 486 L HA -0.066 4.274 4.340 0.001 0.000 0.214 486 L C 2.270 179.127 176.870 -0.023 0.000 1.120 486 L CA 0.709 55.531 54.840 -0.031 0.000 0.799 486 L CB -0.274 41.823 42.059 0.063 0.000 0.925 486 L HN 0.336 nan 8.230 nan 0.000 0.446 487 V N -0.707 119.178 119.914 -0.048 0.000 2.283 487 V HA -0.205 3.916 4.120 0.001 0.000 0.243 487 V C 2.391 178.462 176.094 -0.039 0.000 1.039 487 V CA 1.575 63.857 62.300 -0.030 0.000 1.016 487 V CB -0.421 31.384 31.823 -0.030 0.000 0.650 487 V HN 0.380 nan 8.190 nan 0.000 0.449 488 R N -0.143 120.311 120.500 -0.076 0.000 2.280 488 R HA 0.238 4.579 4.340 0.001 0.000 0.195 488 R C 1.455 177.706 176.300 -0.081 0.000 0.935 488 R CA 0.644 56.702 56.100 -0.070 0.000 1.033 488 R CB 0.182 30.434 30.300 -0.080 0.000 0.964 488 R HN 0.592 nan 8.270 nan 0.000 0.489 489 G N 2.015 110.731 108.800 -0.139 0.000 2.225 489 G HA2 -0.256 3.705 3.960 0.001 0.000 0.264 489 G HA3 -0.256 3.705 3.960 0.001 0.000 0.264 489 G C -0.055 174.704 174.900 -0.235 0.000 1.060 489 G CA -0.086 44.959 45.100 -0.092 0.000 0.833 489 G HN 0.235 nan 8.290 nan 0.000 0.498 490 I N -0.229 120.021 120.570 -0.533 0.000 2.362 490 I HA 0.675 4.846 4.170 0.001 0.000 0.289 490 I C -0.009 175.682 176.117 -0.710 0.000 0.994 490 I CA -0.896 60.171 61.300 -0.389 0.000 1.158 490 I CB 0.992 38.867 38.000 -0.208 0.000 1.315 490 I HN -0.011 nan 8.210 nan 0.000 0.451 491 F N 5.578 125.535 119.950 0.011 0.000 2.611 491 F HA 0.583 5.112 4.527 0.004 0.000 0.324 491 F C -2.271 173.536 175.800 0.012 0.000 1.061 491 F CA -2.561 55.449 58.000 0.017 0.000 0.954 491 F CB 0.875 39.884 39.000 0.015 0.000 1.301 491 F HN 0.189 nan 8.300 nan 0.000 0.482 492 P HA 0.101 nan 4.420 nan 0.000 0.268 492 P C -0.562 176.794 177.300 0.095 0.000 1.208 492 P CA -0.059 63.111 63.100 0.117 0.000 0.777 492 P CB 0.391 32.161 31.700 0.117 0.000 0.875 493 T N -0.730 113.850 114.554 0.044 0.000 2.928 493 T HA 0.793 5.144 4.350 0.001 0.000 0.284 493 T C -0.488 174.220 174.700 0.015 0.000 1.008 493 T CA -0.756 61.352 62.100 0.014 0.000 1.057 493 T CB 1.409 70.252 68.868 -0.042 0.000 1.018 493 T HN 0.443 nan 8.240 nan 0.000 0.493 494 A N 1.280 124.106 122.820 0.010 0.000 2.594 494 A HA 0.727 5.048 4.320 0.001 0.000 0.295 494 A C -1.210 176.388 177.584 0.024 0.000 1.071 494 A CA -0.818 51.234 52.037 0.025 0.000 0.685 494 A CB 1.814 20.836 19.000 0.036 0.000 1.285 494 A HN 0.881 nan 8.150 nan 0.000 0.405 495 V N 2.169 122.111 119.914 0.047 0.000 2.656 495 V HA 0.529 4.650 4.120 0.001 0.000 0.307 495 V C -0.639 175.509 176.094 0.090 0.000 1.051 495 V CA -0.274 62.060 62.300 0.057 0.000 0.893 495 V CB 1.719 33.581 31.823 0.066 0.000 0.999 495 V HN 0.748 nan 8.190 nan 0.000 0.426 496 I N 5.381 126.004 120.570 0.087 0.000 2.433 496 I HA 0.560 4.731 4.170 0.001 0.000 0.292 496 I C -0.885 175.301 176.117 0.115 0.000 1.001 496 I CA -0.517 60.867 61.300 0.140 0.000 1.119 496 I CB 1.951 40.026 38.000 0.124 0.000 1.289 496 I HN 0.433 nan 8.210 nan 0.000 0.438 497 I N 5.398 126.053 120.570 0.142 0.000 2.466 497 I HA 0.391 4.562 4.170 0.001 0.000 0.289 497 I C -1.018 175.087 176.117 -0.020 0.000 1.026 497 I CA -0.527 60.814 61.300 0.069 0.000 1.078 497 I CB 1.704 39.784 38.000 0.134 0.000 1.249 497 I HN 0.558 nan 8.210 nan 0.000 0.429 498 D N 4.744 125.031 120.400 -0.188 0.000 2.904 498 D HA 0.456 5.097 4.640 0.001 0.000 0.290 498 D C 0.878 176.668 176.300 -0.850 0.000 1.180 498 D CA -0.497 53.190 54.000 -0.521 0.000 1.065 498 D CB 0.649 41.355 40.800 -0.158 0.000 1.386 498 D HN 0.347 nan 8.370 nan 0.000 0.599 499 A N -0.659 121.701 122.820 -0.766 0.000 2.070 499 A HA -0.111 4.209 4.320 0.001 0.000 0.220 499 A C 1.198 178.783 177.584 0.002 0.000 1.159 499 A CA 1.516 53.337 52.037 -0.362 0.000 0.656 499 A CB -0.722 18.207 19.000 -0.119 0.000 0.800 499 A HN 0.507 nan 8.150 nan 0.000 0.453 500 D N -0.799 119.563 120.400 -0.063 0.000 2.340 500 D HA 0.343 4.984 4.640 0.001 0.000 0.220 500 D C 1.082 177.303 176.300 -0.132 0.000 1.039 500 D CA 1.218 55.195 54.000 -0.038 0.000 0.866 500 D CB 0.255 41.031 40.800 -0.041 0.000 0.913 500 D HN 0.591 nan 8.370 nan 0.000 0.523 501 G N 0.506 109.166 108.800 -0.233 0.000 2.498 501 G HA2 0.120 4.080 3.960 0.001 0.000 0.651 501 G HA3 0.120 4.080 3.960 0.001 0.000 0.651 501 G C -0.810 173.932 174.900 -0.263 0.000 1.284 501 G CA -0.491 44.296 45.100 -0.522 0.000 0.950 501 G HN 0.322 nan 8.290 nan 0.000 0.511 502 A N -0.622 122.054 122.820 -0.240 0.000 2.320 502 A HA 0.864 5.184 4.320 0.001 0.000 0.287 502 A C 0.593 178.144 177.584 -0.055 0.000 1.181 502 A CA 0.374 52.363 52.037 -0.081 0.000 0.831 502 A CB 0.548 19.532 19.000 -0.026 0.000 1.102 502 A HN 2.352 nan 8.150 nan 0.000 0.513 503 V N 0.085 119.988 119.914 -0.017 0.000 2.876 503 V HA 0.543 4.664 4.120 0.001 0.000 0.312 503 V C -0.734 175.365 176.094 0.008 0.000 1.085 503 V CA -1.160 61.134 62.300 -0.010 0.000 0.945 503 V CB 1.977 33.790 31.823 -0.016 0.000 1.017 503 V HN 0.743 nan 8.190 nan 0.000 0.428 504 D N 2.006 122.410 120.400 0.006 0.000 2.304 504 D HA 0.379 5.020 4.640 0.001 0.000 0.250 504 D C -0.205 176.096 176.300 0.002 0.000 1.107 504 D CA 0.080 54.084 54.000 0.006 0.000 0.885 504 D CB 2.252 43.054 40.800 0.003 0.000 1.192 504 D HN 0.505 nan 8.370 nan 0.000 0.436 505 V N 4.550 124.466 119.914 0.003 0.000 2.530 505 V HA 0.130 4.251 4.120 0.001 0.000 0.282 505 V C -1.875 174.214 176.094 -0.009 0.000 1.048 505 V CA -1.315 60.982 62.300 -0.004 0.000 0.997 505 V CB 0.878 32.699 31.823 -0.003 0.000 0.987 505 V HN 0.397 nan 8.190 nan 0.000 0.477 506 P HA 0.047 nan 4.420 nan 0.000 0.265 506 P C 0.929 178.215 177.300 -0.023 0.000 1.193 506 P CA 0.043 63.133 63.100 -0.017 0.000 0.765 506 P CB 0.583 32.269 31.700 -0.024 0.000 0.823 507 E N 2.184 122.380 120.200 -0.007 0.000 2.130 507 E HA -0.241 4.110 4.350 0.001 0.000 0.196 507 E C 1.498 178.054 176.600 -0.074 0.000 0.998 507 E CA 1.871 58.273 56.400 0.004 0.000 0.806 507 E CB -0.030 29.703 29.700 0.056 0.000 0.738 507 E HN 0.545 nan 8.360 nan 0.000 0.459 508 S N 0.185 115.841 115.700 -0.074 0.000 2.399 508 S HA -0.179 4.292 4.470 0.001 0.000 0.231 508 S C 2.040 176.545 174.600 -0.158 0.000 1.022 508 S CA 1.045 59.174 58.200 -0.119 0.000 0.983 508 S CB -0.284 62.874 63.200 -0.070 0.000 0.803 508 S HN 0.226 nan 8.310 nan 0.000 0.480 509 R N 0.745 121.174 120.500 -0.119 0.000 2.073 509 R HA 0.171 4.511 4.340 0.001 0.000 0.229 509 R C 2.162 178.375 176.300 -0.144 0.000 1.120 509 R CA 1.420 57.452 56.100 -0.113 0.000 0.967 509 R CB -0.353 29.902 30.300 -0.075 0.000 0.862 509 R HN 0.501 nan 8.270 nan 0.000 0.436 510 I N 0.506 120.988 120.570 -0.147 0.000 2.439 510 I HA -0.162 4.008 4.170 0.001 0.000 0.251 510 I C 2.463 178.368 176.117 -0.354 0.000 1.139 510 I CA 1.026 62.237 61.300 -0.147 0.000 1.438 510 I CB -0.231 37.745 38.000 -0.038 0.000 1.085 510 I HN 0.215 nan 8.210 nan 0.000 0.427 511 A N 0.333 122.767 122.820 -0.643 0.000 1.877 511 A HA -0.250 4.071 4.320 0.001 0.000 0.216 511 A C 2.297 179.511 177.584 -0.618 0.000 1.186 511 A CA 1.809 53.093 52.037 -1.255 0.000 0.620 511 A CB -0.601 17.734 19.000 -1.109 0.000 0.822 511 A HN 0.421 nan 8.150 nan 0.000 0.443 512 E N -0.369 119.622 120.200 -0.349 0.000 2.058 512 E HA -0.170 4.181 4.350 0.001 0.000 0.194 512 E C 1.992 178.495 176.600 -0.161 0.000 0.997 512 E CA 1.265 57.544 56.400 -0.202 0.000 0.801 512 E CB -0.228 29.384 29.700 -0.147 0.000 0.746 512 E HN 0.648 nan 8.360 nan 0.000 0.450 513 L N 0.112 121.242 121.223 -0.155 0.000 2.046 513 L HA -0.175 4.165 4.340 0.001 0.000 0.208 513 L C 2.595 179.410 176.870 -0.092 0.000 1.077 513 L CA 1.020 55.796 54.840 -0.107 0.000 0.747 513 L CB -0.483 41.528 42.059 -0.081 0.000 0.896 513 L HN 0.166 nan 8.230 nan 0.000 0.432 514 A N 0.173 122.942 122.820 -0.084 0.000 1.877 514 A HA -0.207 4.113 4.320 0.001 0.000 0.216 514 A C 2.398 179.979 177.584 -0.006 0.000 1.186 514 A CA 1.513 53.562 52.037 0.019 0.000 0.620 514 A CB -0.503 18.623 19.000 0.210 0.000 0.822 514 A HN 0.302 nan 8.150 nan 0.000 0.443 515 R N -0.644 119.835 120.500 -0.035 0.000 2.096 515 R HA -0.096 4.245 4.340 0.001 0.000 0.235 515 R C 2.410 178.678 176.300 -0.055 0.000 1.127 515 R CA 1.160 57.249 56.100 -0.018 0.000 0.968 515 R CB -0.410 29.869 30.300 -0.033 0.000 0.861 515 R HN 0.534 nan 8.270 nan 0.000 0.440 516 A N 0.849 123.621 122.820 -0.080 0.000 1.930 516 A HA -0.103 4.217 4.320 0.001 0.000 0.217 516 A C 2.070 179.586 177.584 -0.114 0.000 1.175 516 A CA 1.082 53.069 52.037 -0.085 0.000 0.627 516 A CB -0.291 18.660 19.000 -0.082 0.000 0.815 516 A HN 0.167 nan 8.150 nan 0.000 0.443 517 I N -0.450 120.023 120.570 -0.162 0.000 2.353 517 I HA -0.189 3.982 4.170 0.001 0.000 0.248 517 I C 2.166 178.086 176.117 -0.327 0.000 1.119 517 I CA 0.959 62.099 61.300 -0.267 0.000 1.417 517 I CB -0.208 37.570 38.000 -0.371 0.000 1.078 517 I HN 0.271 nan 8.210 nan 0.000 0.421 518 I N 0.488 120.903 120.570 -0.258 0.000 2.252 518 I HA -0.257 3.913 4.170 0.001 0.000 0.245 518 I C 2.356 178.424 176.117 -0.081 0.000 1.102 518 I CA 1.496 62.702 61.300 -0.155 0.000 1.385 518 I CB -0.321 37.669 38.000 -0.017 0.000 1.064 518 I HN 0.221 nan 8.210 nan 0.000 0.414 519 E N -0.017 120.142 120.200 -0.068 0.000 2.152 519 E HA -0.192 4.159 4.350 0.001 0.000 0.192 519 E C 2.258 178.828 176.600 -0.051 0.000 0.983 519 E CA 1.328 57.702 56.400 -0.044 0.000 0.818 519 E CB -0.072 29.605 29.700 -0.037 0.000 0.758 519 E HN 0.331 nan 8.360 nan 0.000 0.467 520 S N 0.497 116.152 115.700 -0.074 0.000 2.402 520 S HA -0.100 4.371 4.470 0.001 0.000 0.229 520 S C 1.811 176.377 174.600 -0.057 0.000 1.021 520 S CA 0.763 58.923 58.200 -0.067 0.000 0.974 520 S CB 0.041 63.190 63.200 -0.085 0.000 0.800 520 S HN 0.112 nan 8.310 nan 0.000 0.484 521 R N 1.355 121.813 120.500 -0.071 0.000 2.276 521 R HA 0.186 4.527 4.340 0.001 0.000 0.196 521 R C 1.120 177.416 176.300 -0.008 0.000 0.961 521 R CA 0.524 56.602 56.100 -0.036 0.000 1.024 521 R CB -0.272 30.007 30.300 -0.036 0.000 0.940 521 R HN 0.607 nan 8.270 nan 0.000 0.480 522 S N 0.000 115.693 115.700 -0.012 0.000 2.498 522 S HA 0.000 4.471 4.470 0.001 0.000 0.327 522 S CA 0.000 58.200 58.200 0.000 0.000 1.107 522 S CB 0.000 63.204 63.200 0.006 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517