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_J DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AXXXXXXLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 302 T HA 0.000 nan 4.350 nan 0.000 0.228 302 T C 0.000 174.733 174.700 0.055 0.000 1.109 302 T CA 0.000 62.132 62.100 0.053 0.000 1.349 302 T CB 0.000 68.910 68.868 0.070 0.000 0.612 303 I N 2.943 123.548 120.570 0.058 0.000 2.509 303 I HA 0.725 4.893 4.170 -0.004 0.000 0.293 303 I C 0.187 176.351 176.117 0.078 0.000 1.020 303 I CA -1.070 60.269 61.300 0.065 0.000 1.088 303 I CB 1.623 39.661 38.000 0.064 0.000 1.267 303 I HN 0.642 nan 8.210 nan 0.000 0.430 304 V N 1.898 121.865 119.914 0.088 0.000 2.960 304 V HA 1.066 5.184 4.120 -0.004 0.000 0.315 304 V C -0.434 175.729 176.094 0.115 0.000 1.087 304 V CA -0.768 61.593 62.300 0.102 0.000 0.982 304 V CB 1.937 33.819 31.823 0.100 0.000 1.039 304 V HN 0.975 nan 8.190 nan 0.000 0.437 305 A N 3.541 126.441 122.820 0.134 0.000 2.488 305 A HA 0.898 5.216 4.320 -0.004 0.000 0.295 305 A C -1.203 176.485 177.584 0.174 0.000 1.045 305 A CA -0.477 51.648 52.037 0.146 0.000 0.703 305 A CB 1.536 20.616 19.000 0.133 0.000 1.271 305 A HN 2.220 nan 8.150 nan 0.000 0.400 306 L N -1.013 120.334 121.223 0.206 0.000 2.434 306 L HA 0.779 5.116 4.340 -0.004 0.000 0.260 306 L C -0.666 176.378 176.870 0.290 0.000 0.983 306 L CA -0.778 54.219 54.840 0.262 0.000 0.820 306 L CB 1.648 43.912 42.059 0.343 0.000 1.361 306 L HN 0.477 nan 8.230 nan 0.000 0.410 307 K N 1.751 122.325 120.400 0.289 0.000 2.205 307 K HA 0.576 4.894 4.320 -0.004 0.000 0.279 307 K C -1.368 175.436 176.600 0.341 0.000 1.027 307 K CA -0.448 55.971 56.287 0.220 0.000 0.932 307 K CB 1.116 33.701 32.500 0.141 0.000 1.032 307 K HN 0.729 nan 8.250 nan 0.000 0.466 308 Y N -0.226 120.175 120.300 0.168 0.000 2.605 308 Y HA 0.519 5.066 4.550 -0.004 0.000 0.343 308 Y C -2.911 173.040 175.900 0.084 0.000 1.036 308 Y CA -3.731 54.431 58.100 0.103 0.000 1.065 308 Y CB 0.507 39.011 38.460 0.074 0.000 1.288 308 Y HN 0.391 nan 8.280 nan 0.000 0.481 309 P HA 0.231 nan 4.420 nan 0.000 0.263 309 P C 0.593 177.968 177.300 0.124 0.000 1.247 309 P CA 1.999 65.174 63.100 0.124 0.000 0.876 309 P CB 0.354 32.130 31.700 0.127 0.000 0.928 310 G N 2.175 110.957 108.800 -0.030 0.000 2.231 310 G HA2 0.050 4.008 3.960 -0.004 0.000 0.206 310 G HA3 0.050 4.008 3.960 -0.004 0.000 0.206 310 G C 0.308 175.119 174.900 -0.148 0.000 0.996 310 G CA -0.280 44.823 45.100 0.006 0.000 0.645 310 G HN 0.895 nan 8.290 nan 0.000 0.498 311 G N -1.963 106.425 108.800 -0.686 0.000 2.435 311 G HA2 0.658 4.616 3.960 -0.004 0.000 0.296 311 G HA3 0.658 4.616 3.960 -0.004 0.000 0.296 311 G C -1.598 172.871 174.900 -0.718 0.000 1.240 311 G CA 0.482 45.208 45.100 -0.624 0.000 0.872 311 G HN 1.540 nan 8.290 nan 0.000 0.480 312 V N -1.076 118.679 119.914 -0.266 0.000 3.049 312 V HA 0.829 4.947 4.120 -0.004 0.000 0.309 312 V C -1.269 174.993 176.094 0.281 0.000 1.148 312 V CA -0.555 61.776 62.300 0.052 0.000 0.990 312 V CB 1.930 33.805 31.823 0.087 0.000 1.039 312 V HN 1.528 nan 8.190 nan 0.000 0.430 313 V N 6.969 127.067 119.914 0.307 0.000 2.789 313 V HA 0.766 4.883 4.120 -0.004 0.000 0.311 313 V C -0.833 175.371 176.094 0.183 0.000 1.073 313 V CA -0.511 61.939 62.300 0.250 0.000 0.921 313 V CB 1.889 33.855 31.823 0.238 0.000 1.009 313 V HN 1.027 nan 8.190 nan 0.000 0.426 314 M N 6.166 125.853 119.600 0.145 0.000 2.327 314 M HA 0.881 5.359 4.480 -0.004 0.000 0.298 314 M C -1.034 175.323 176.300 0.095 0.000 1.065 314 M CA -0.362 55.012 55.300 0.124 0.000 0.916 314 M CB 1.832 34.508 32.600 0.127 0.000 1.630 314 M HN 0.946 nan 8.290 nan 0.000 0.442 315 A N 2.983 125.855 122.820 0.088 0.000 2.475 315 A HA 0.968 5.285 4.320 -0.004 0.000 0.301 315 A C -0.855 176.767 177.584 0.065 0.000 1.059 315 A CA -0.497 51.582 52.037 0.069 0.000 0.710 315 A CB 1.881 20.925 19.000 0.073 0.000 1.288 315 A HN 0.945 nan 8.150 nan 0.000 0.408 316 G N 0.839 109.668 108.800 0.050 0.000 2.612 316 G HA2 0.576 4.533 3.960 -0.004 0.000 0.298 316 G HA3 0.576 4.533 3.960 -0.004 0.000 0.298 316 G C -0.932 173.993 174.900 0.042 0.000 1.336 316 G CA -0.319 44.808 45.100 0.045 0.000 0.953 316 G HN 0.891 nan 8.290 nan 0.000 0.482 317 D N -0.212 120.213 120.400 0.041 0.000 2.393 317 D HA 0.175 4.813 4.640 -0.004 0.000 0.246 317 D C 0.194 176.506 176.300 0.021 0.000 1.275 317 D CA -0.484 53.536 54.000 0.033 0.000 0.979 317 D CB 1.265 42.082 40.800 0.027 0.000 1.101 317 D HN 0.225 nan 8.370 nan 0.000 0.505 318 R N -0.502 120.004 120.500 0.009 0.000 2.472 318 R HA 0.164 4.502 4.340 -0.004 0.000 0.279 318 R C 0.709 177.008 176.300 -0.002 0.000 0.953 318 R CA -0.402 55.699 56.100 0.001 0.000 1.088 318 R CB -0.135 30.158 30.300 -0.012 0.000 1.197 318 R HN 0.482 nan 8.270 nan 0.000 0.536 319 R N 1.424 121.923 120.500 -0.002 0.000 2.532 319 R HA 0.313 4.651 4.340 -0.004 0.000 0.272 319 R C -0.583 175.720 176.300 0.006 0.000 1.032 319 R CA -0.024 56.074 56.100 -0.004 0.000 1.089 319 R CB 0.951 31.245 30.300 -0.011 0.000 1.098 319 R HN 0.081 nan 8.270 nan 0.000 0.526 320 S N 0.639 116.342 115.700 0.004 0.000 2.546 320 S HA 0.422 4.890 4.470 -0.004 0.000 0.272 320 S C -0.983 173.620 174.600 0.004 0.000 1.140 320 S CA -0.762 57.443 58.200 0.009 0.000 0.920 320 S CB 1.813 65.022 63.200 0.015 0.000 1.083 320 S HN 0.720 nan 8.310 nan 0.000 0.476 321 T N -0.085 114.472 114.554 0.004 0.000 2.908 321 T HA 0.676 5.023 4.350 -0.004 0.000 0.290 321 T C -0.728 173.974 174.700 0.003 0.000 1.034 321 T CA -0.652 61.450 62.100 0.002 0.000 1.010 321 T CB 1.827 70.696 68.868 0.001 0.000 1.068 321 T HN 0.604 nan 8.240 nan 0.000 0.481 322 Q N 0.896 120.697 119.800 0.002 0.000 2.788 322 Q HA 0.537 4.874 4.340 -0.004 0.000 0.261 322 Q C 0.816 176.817 176.000 0.001 0.000 1.029 322 Q CA 0.858 56.662 55.803 0.002 0.000 0.848 322 Q CB -0.063 28.676 28.738 0.002 0.000 1.185 322 Q HN 1.354 nan 8.270 nan 0.000 0.482 323 G N 2.139 110.940 108.800 0.002 0.000 2.588 323 G HA2 -0.360 3.598 3.960 -0.004 0.000 0.273 323 G HA3 -0.360 3.598 3.960 -0.004 0.000 0.273 323 G C 0.646 175.546 174.900 0.001 0.000 1.211 323 G CA 0.175 45.276 45.100 0.002 0.000 0.958 323 G HN 0.496 nan 8.290 nan 0.000 0.543 324 N N 0.930 119.630 118.700 -0.001 0.000 2.392 324 N HA 0.227 4.964 4.740 -0.004 0.000 0.177 324 N C 1.065 176.572 175.510 -0.005 0.000 1.066 324 N CA 0.418 53.466 53.050 -0.003 0.000 0.895 324 N CB -0.032 38.452 38.487 -0.004 0.000 0.988 324 N HN 0.555 nan 8.380 nan 0.000 0.457 325 M N 0.921 120.518 119.600 -0.004 0.000 2.185 325 M HA 0.244 4.721 4.480 -0.004 0.000 0.357 325 M C 0.004 176.301 176.300 -0.005 0.000 1.260 325 M CA -0.086 55.212 55.300 -0.005 0.000 1.124 325 M CB 1.420 34.018 32.600 -0.003 0.000 1.600 325 M HN -0.179 nan 8.290 nan 0.000 0.467 326 I N 2.549 123.115 120.570 -0.008 0.000 2.436 326 I HA -0.006 4.161 4.170 -0.004 0.000 0.289 326 I C 1.090 177.204 176.117 -0.006 0.000 1.083 326 I CA 0.086 61.381 61.300 -0.009 0.000 1.372 326 I CB 0.812 38.803 38.000 -0.014 0.000 1.408 326 I HN 0.849 nan 8.210 nan 0.000 0.516 327 S N 3.554 119.253 115.700 -0.002 0.000 2.511 327 S HA 0.306 4.774 4.470 -0.004 0.000 0.214 327 S C 0.650 175.252 174.600 0.002 0.000 0.997 327 S CA -0.045 58.155 58.200 0.001 0.000 0.908 327 S CB 0.576 63.778 63.200 0.004 0.000 0.803 327 S HN 0.701 nan 8.310 nan 0.000 0.504 328 G N -0.024 108.776 108.800 0.001 0.000 2.733 328 G HA2 0.614 4.572 3.960 -0.004 0.000 0.297 328 G HA3 0.614 4.572 3.960 -0.004 0.000 0.297 328 G C -0.367 174.529 174.900 -0.005 0.000 1.422 328 G CA -0.916 44.186 45.100 0.002 0.000 0.942 328 G HN 0.104 nan 8.290 nan 0.000 0.510 329 R N -0.300 120.195 120.500 -0.008 0.000 2.517 329 R HA 0.176 4.513 4.340 -0.004 0.000 0.265 329 R C -0.052 176.235 176.300 -0.021 0.000 0.921 329 R CA 0.224 56.311 56.100 -0.021 0.000 1.054 329 R CB 1.096 31.378 30.300 -0.031 0.000 1.340 329 R HN 0.515 nan 8.270 nan 0.000 0.551 330 D N 0.354 120.750 120.400 -0.005 0.000 2.462 330 D HA 0.071 4.709 4.640 -0.004 0.000 0.221 330 D C -0.456 175.853 176.300 0.016 0.000 1.173 330 D CA -0.075 53.926 54.000 0.002 0.000 0.831 330 D CB 0.986 41.791 40.800 0.009 0.000 1.001 330 D HN -0.174 nan 8.370 nan 0.000 0.499 331 V N 1.714 121.639 119.914 0.018 0.000 2.458 331 V HA -0.031 4.086 4.120 -0.004 0.000 0.287 331 V C 0.794 176.905 176.094 0.029 0.000 1.009 331 V CA 0.101 62.422 62.300 0.035 0.000 1.091 331 V CB 0.098 31.942 31.823 0.035 0.000 0.960 331 V HN 0.193 nan 8.190 nan 0.000 0.476 332 R N 4.614 125.139 120.500 0.043 0.000 2.221 332 R HA 0.330 4.667 4.340 -0.004 0.000 0.327 332 R C 0.638 176.946 176.300 0.014 0.000 1.033 332 R CA -0.356 55.719 56.100 -0.042 0.000 0.887 332 R CB 0.557 30.786 30.300 -0.118 0.000 1.057 332 R HN 0.692 nan 8.270 nan 0.000 0.455 333 K N 2.237 122.619 120.400 -0.031 0.000 2.412 333 K HA 0.171 4.489 4.320 -0.004 0.000 0.202 333 K C -0.445 176.196 176.600 0.069 0.000 1.102 333 K CA 0.028 56.362 56.287 0.078 0.000 1.027 333 K CB 1.388 33.926 32.500 0.063 0.000 0.931 333 K HN 0.247 nan 8.250 nan 0.000 0.557 334 V N 1.985 121.829 119.914 -0.118 0.000 2.384 334 V HA 0.355 4.472 4.120 -0.004 0.000 0.287 334 V C -1.161 174.763 176.094 -0.283 0.000 1.020 334 V CA -0.751 61.510 62.300 -0.065 0.000 0.850 334 V CB 0.613 32.419 31.823 -0.028 0.000 0.987 334 V HN 0.055 nan 8.190 nan 0.000 0.436 335 Y N 3.449 123.810 120.300 0.102 0.000 2.477 335 Y HA 0.575 5.123 4.550 -0.004 0.000 0.347 335 Y C 0.166 176.133 175.900 0.112 0.000 0.981 335 Y CA -0.838 57.321 58.100 0.099 0.000 1.033 335 Y CB 1.911 40.433 38.460 0.102 0.000 1.245 335 Y HN 0.462 nan 8.280 nan 0.000 0.455 336 I N 2.499 123.214 120.570 0.241 0.000 2.533 336 I HA 0.033 4.200 4.170 -0.004 0.000 0.284 336 I C 0.955 177.181 176.117 0.182 0.000 1.109 336 I CA 0.430 61.834 61.300 0.173 0.000 1.412 336 I CB 1.080 39.143 38.000 0.105 0.000 1.396 336 I HN 0.875 nan 8.210 nan 0.000 0.543 337 T N 0.149 114.808 114.554 0.175 0.000 3.023 337 T HA 0.134 4.482 4.350 -0.004 0.000 0.249 337 T C 0.143 174.863 174.700 0.033 0.000 1.050 337 T CA -0.034 62.145 62.100 0.131 0.000 1.088 337 T CB 0.097 69.112 68.868 0.245 0.000 0.946 337 T HN 0.735 nan 8.240 nan 0.000 0.480 338 D N -0.381 120.050 120.400 0.052 0.000 2.779 338 D HA 0.144 4.781 4.640 -0.004 0.000 0.331 338 D C -0.406 175.899 176.300 0.007 0.000 1.331 338 D CA -0.550 53.464 54.000 0.023 0.000 0.866 338 D CB 0.284 41.092 40.800 0.014 0.000 1.409 338 D HN -0.203 nan 8.370 nan 0.000 0.486 339 D N -1.018 119.360 120.400 -0.036 0.000 2.221 339 D HA -0.140 4.498 4.640 -0.004 0.000 0.204 339 D C 0.408 176.407 176.300 -0.502 0.000 0.982 339 D CA 1.519 55.370 54.000 -0.247 0.000 0.857 339 D CB 0.128 40.767 40.800 -0.268 0.000 0.934 339 D HN 0.364 nan 8.370 nan 0.000 0.475 340 Y N -0.591 119.772 120.300 0.106 0.000 2.641 340 Y HA 0.150 4.698 4.550 -0.004 0.000 0.248 340 Y C 0.534 176.562 175.900 0.212 0.000 1.170 340 Y CA -0.326 57.866 58.100 0.154 0.000 1.201 340 Y CB 0.773 39.344 38.460 0.185 0.000 1.232 340 Y HN -0.189 nan 8.280 nan 0.000 0.537 341 T N -1.705 113.011 114.554 0.271 0.000 2.896 341 T HA 0.922 5.270 4.350 -0.004 0.000 0.297 341 T C -0.751 174.098 174.700 0.249 0.000 1.108 341 T CA -0.871 61.414 62.100 0.309 0.000 1.004 341 T CB 2.319 71.408 68.868 0.369 0.000 1.159 341 T HN 0.061 nan 8.240 nan 0.000 0.499 342 A N 1.451 124.434 122.820 0.271 0.000 2.520 342 A HA 0.887 5.205 4.320 -0.004 0.000 0.298 342 A C -0.100 177.643 177.584 0.264 0.000 1.051 342 A CA -0.799 51.384 52.037 0.244 0.000 0.690 342 A CB 1.546 20.658 19.000 0.186 0.000 1.281 342 A HN 1.484 nan 8.150 nan 0.000 0.402 343 T N -0.856 113.863 114.554 0.276 0.000 2.887 343 T HA 0.825 5.172 4.350 -0.004 0.000 0.288 343 T C -0.012 174.820 174.700 0.219 0.000 1.021 343 T CA -0.209 62.041 62.100 0.250 0.000 1.000 343 T CB 1.901 70.944 68.868 0.292 0.000 1.034 343 T HN 1.738 nan 8.240 nan 0.000 0.467 344 G N 1.745 110.638 108.800 0.154 0.000 2.687 344 G HA2 0.653 4.610 3.960 -0.004 0.000 0.301 344 G HA3 0.653 4.610 3.960 -0.004 0.000 0.301 344 G C -1.176 173.756 174.900 0.054 0.000 1.416 344 G CA -0.841 44.329 45.100 0.117 0.000 1.005 344 G HN 0.852 nan 8.290 nan 0.000 0.509 345 I N 1.802 122.396 120.570 0.040 0.000 2.466 345 I HA 0.385 4.552 4.170 -0.004 0.000 0.289 345 I C 0.412 176.527 176.117 -0.002 0.000 1.026 345 I CA -0.993 60.283 61.300 -0.039 0.000 1.078 345 I CB 2.292 40.229 38.000 -0.105 0.000 1.249 345 I HN 0.592 nan 8.210 nan 0.000 0.429 346 A N 5.407 128.219 122.820 -0.014 0.000 3.056 346 A HA 0.664 4.982 4.320 -0.004 0.000 0.274 346 A C 0.490 178.071 177.584 -0.004 0.000 1.661 346 A CA -0.003 52.037 52.037 0.004 0.000 1.363 346 A CB -0.626 18.380 19.000 0.010 0.000 1.139 346 A HN 0.960 nan 8.150 nan 0.000 0.598 347 G N -0.359 108.443 108.800 0.003 0.000 2.947 347 G HA2 0.586 4.543 3.960 -0.004 0.000 0.293 347 G HA3 0.586 4.543 3.960 -0.004 0.000 0.293 347 G C 0.102 175.014 174.900 0.021 0.000 1.243 347 G CA 0.266 45.367 45.100 0.002 0.000 0.802 347 G HN 0.728 nan 8.290 nan 0.000 0.560 348 T N -1.694 112.873 114.554 0.021 0.000 2.748 348 T HA 0.454 4.802 4.350 -0.004 0.000 0.304 348 T C 1.836 176.568 174.700 0.054 0.000 1.041 348 T CA 0.884 63.004 62.100 0.032 0.000 1.033 348 T CB 1.167 70.050 68.868 0.025 0.000 0.995 348 T HN 1.346 nan 8.240 nan 0.000 0.536 349 A N 1.303 124.161 122.820 0.062 0.000 1.908 349 A HA 0.117 4.435 4.320 -0.004 0.000 0.218 349 A C 2.681 180.318 177.584 0.088 0.000 1.181 349 A CA 2.041 54.135 52.037 0.094 0.000 0.627 349 A CB -1.587 17.463 19.000 0.082 0.000 0.818 349 A HN 1.264 nan 8.150 nan 0.000 0.445 350 A N -0.725 122.128 122.820 0.054 0.000 1.873 350 A HA 0.028 4.346 4.320 -0.004 0.000 0.215 350 A C 2.228 179.836 177.584 0.040 0.000 1.186 350 A CA 1.719 53.778 52.037 0.036 0.000 0.616 350 A CB -0.931 18.085 19.000 0.026 0.000 0.823 350 A HN 0.401 nan 8.150 nan 0.000 0.442 351 V N -0.069 119.873 119.914 0.046 0.000 2.343 351 V HA -0.242 3.876 4.120 -0.004 0.000 0.247 351 V C 3.038 179.183 176.094 0.085 0.000 1.051 351 V CA 1.899 64.232 62.300 0.054 0.000 1.036 351 V CB -1.213 30.622 31.823 0.020 0.000 0.654 351 V HN 0.618 nan 8.190 nan 0.000 0.451 352 A N -0.572 122.303 122.820 0.091 0.000 1.877 352 A HA -0.177 4.140 4.320 -0.004 0.000 0.216 352 A C 2.458 180.107 177.584 0.108 0.000 1.186 352 A CA 2.155 54.284 52.037 0.152 0.000 0.620 352 A CB -0.771 18.366 19.000 0.228 0.000 0.822 352 A HN 0.324 nan 8.150 nan 0.000 0.443 353 V N -0.223 119.672 119.914 -0.032 0.000 2.453 353 V HA -0.123 3.995 4.120 -0.004 0.000 0.247 353 V C 2.411 178.389 176.094 -0.193 0.000 1.048 353 V CA 2.330 64.408 62.300 -0.370 0.000 1.049 353 V CB -0.528 31.075 31.823 -0.366 0.000 0.672 353 V HN 0.522 nan 8.190 nan 0.000 0.457 354 E N -0.324 119.846 120.200 -0.050 0.000 2.077 354 E HA -0.201 4.146 4.350 -0.004 0.000 0.193 354 E C 1.892 178.500 176.600 0.012 0.000 0.989 354 E CA 1.558 57.946 56.400 -0.020 0.000 0.800 354 E CB -0.506 29.202 29.700 0.014 0.000 0.746 354 E HN 0.692 nan 8.360 nan 0.000 0.452 355 F N 1.225 121.139 119.950 -0.062 0.000 2.113 355 F HA -0.145 4.379 4.527 -0.004 0.000 0.297 355 F C 2.244 178.041 175.800 -0.006 0.000 1.103 355 F CA 1.510 59.485 58.000 -0.042 0.000 1.248 355 F CB -0.332 38.639 39.000 -0.050 0.000 0.999 355 F HN 0.012 nan 8.300 nan 0.000 0.475 356 A N 0.268 123.189 122.820 0.169 0.000 1.908 356 A HA -0.242 4.076 4.320 -0.004 0.000 0.218 356 A C 2.327 179.919 177.584 0.013 0.000 1.181 356 A CA 1.890 54.005 52.037 0.130 0.000 0.627 356 A CB -0.880 18.166 19.000 0.077 0.000 0.818 356 A HN 0.463 nan 8.150 nan 0.000 0.445 357 R N -1.011 119.439 120.500 -0.083 0.000 2.073 357 R HA -0.121 4.216 4.340 -0.004 0.000 0.234 357 R C 2.055 178.304 176.300 -0.085 0.000 1.134 357 R CA 1.695 57.740 56.100 -0.090 0.000 0.952 357 R CB -0.406 29.828 30.300 -0.110 0.000 0.850 357 R HN 0.425 nan 8.270 nan 0.000 0.433 358 L N 0.063 121.215 121.223 -0.119 0.000 2.083 358 L HA -0.167 4.171 4.340 -0.004 0.000 0.209 358 L C 1.967 178.766 176.870 -0.118 0.000 1.083 358 L CA 1.692 56.445 54.840 -0.145 0.000 0.752 358 L CB -0.775 41.159 42.059 -0.208 0.000 0.899 358 L HN 0.240 nan 8.230 nan 0.000 0.433 359 Y N 0.042 120.167 120.300 -0.292 0.000 2.220 359 Y HA -0.081 4.466 4.550 -0.004 0.000 0.291 359 Y C 2.377 178.215 175.900 -0.105 0.000 1.129 359 Y CA 1.263 59.224 58.100 -0.232 0.000 1.161 359 Y CB -0.653 37.662 38.460 -0.242 0.000 0.997 359 Y HN 0.224 nan 8.280 nan 0.000 0.522 360 A N -0.714 122.033 122.820 -0.122 0.000 1.902 360 A HA -0.145 4.172 4.320 -0.004 0.000 0.217 360 A C 2.382 179.888 177.584 -0.130 0.000 1.181 360 A CA 1.993 53.940 52.037 -0.150 0.000 0.623 360 A CB -1.300 17.672 19.000 -0.046 0.000 0.818 360 A HN 0.305 nan 8.150 nan 0.000 0.443 361 V N 0.032 119.889 119.914 -0.096 0.000 2.343 361 V HA -0.253 3.864 4.120 -0.004 0.000 0.247 361 V C 2.591 178.650 176.094 -0.058 0.000 1.051 361 V CA 2.465 64.725 62.300 -0.067 0.000 1.036 361 V CB -0.643 31.133 31.823 -0.077 0.000 0.654 361 V HN 0.802 nan 8.190 nan 0.000 0.451 362 E N 0.336 120.473 120.200 -0.104 0.000 2.106 362 E HA -0.179 4.168 4.350 -0.004 0.000 0.192 362 E C 2.056 178.628 176.600 -0.046 0.000 0.984 362 E CA 1.443 57.800 56.400 -0.072 0.000 0.806 362 E CB -0.283 29.368 29.700 -0.082 0.000 0.750 362 E HN 0.566 nan 8.360 nan 0.000 0.458 363 L N 0.201 121.309 121.223 -0.192 0.000 2.093 363 L HA -0.076 4.262 4.340 -0.004 0.000 0.208 363 L C 2.651 179.523 176.870 0.003 0.000 1.085 363 L CA 1.556 56.300 54.840 -0.160 0.000 0.755 363 L CB -0.399 41.463 42.059 -0.329 0.000 0.904 363 L HN 0.268 nan 8.230 nan 0.000 0.435 364 E N -0.815 119.386 120.200 0.002 0.000 2.208 364 E HA -0.231 4.116 4.350 -0.004 0.000 0.193 364 E C 2.179 178.833 176.600 0.089 0.000 0.988 364 E CA 0.426 56.852 56.400 0.042 0.000 0.828 364 E CB 0.073 29.784 29.700 0.018 0.000 0.763 364 E HN 0.453 nan 8.360 nan 0.000 0.478 365 H N -0.757 118.316 119.070 0.006 0.000 2.353 365 H HA -0.187 4.367 4.556 -0.004 0.000 0.300 365 H C 1.825 177.171 175.328 0.030 0.000 1.090 365 H CA 1.734 57.787 56.048 0.009 0.000 1.327 365 H CB -0.028 29.737 29.762 0.005 0.000 1.383 365 H HN 0.309 nan 8.280 nan 0.000 0.508 366 Y N 1.498 121.805 120.300 0.012 0.000 2.200 366 Y HA -0.148 4.399 4.550 -0.004 0.000 0.290 366 Y C 2.766 178.629 175.900 -0.061 0.000 1.137 366 Y CA 1.861 59.936 58.100 -0.042 0.000 1.163 366 Y CB -0.173 38.282 38.460 -0.009 0.000 0.988 366 Y HN 0.248 nan 8.280 nan 0.000 0.518 367 E N 0.213 120.483 120.200 0.117 0.000 2.077 367 E HA -0.236 4.112 4.350 -0.004 0.000 0.193 367 E C 2.001 178.560 176.600 -0.069 0.000 0.989 367 E CA 1.453 57.882 56.400 0.048 0.000 0.800 367 E CB -0.022 29.731 29.700 0.088 0.000 0.746 367 E HN 0.483 nan 8.360 nan 0.000 0.452 368 K N -0.008 120.340 120.400 -0.088 0.000 2.103 368 K HA -0.066 4.252 4.320 -0.004 0.000 0.204 368 K C 2.240 178.734 176.600 -0.177 0.000 1.052 368 K CA 0.750 56.971 56.287 -0.110 0.000 0.945 368 K CB 0.037 32.483 32.500 -0.090 0.000 0.722 368 K HN 0.205 nan 8.250 nan 0.000 0.443 369 L N 0.798 121.854 121.223 -0.279 0.000 2.095 369 L HA -0.117 4.220 4.340 -0.004 0.000 0.204 369 L C 1.754 178.441 176.870 -0.305 0.000 1.080 369 L CA 1.020 55.672 54.840 -0.312 0.000 0.759 369 L CB -0.037 41.778 42.059 -0.406 0.000 0.914 369 L HN 0.130 nan 8.230 nan 0.000 0.439 370 E N -0.711 119.238 120.200 -0.417 0.000 2.481 370 E HA 0.125 4.472 4.350 -0.004 0.000 0.198 370 E C 1.536 178.016 176.600 -0.201 0.000 1.027 370 E CA 0.767 56.944 56.400 -0.372 0.000 0.900 370 E CB 0.854 30.160 29.700 -0.655 0.000 0.993 370 E HN 0.443 nan 8.360 nan 0.000 0.482 371 G N 1.224 109.935 108.800 -0.148 0.000 2.284 371 G HA2 -0.316 3.642 3.960 -0.004 0.000 0.247 371 G HA3 -0.316 3.642 3.960 -0.004 0.000 0.247 371 G C 0.547 175.441 174.900 -0.011 0.000 1.012 371 G CA 0.602 45.664 45.100 -0.065 0.000 0.618 371 G HN 0.328 nan 8.290 nan 0.000 0.521 372 V N -2.224 117.698 119.914 0.012 0.000 2.914 372 V HA 0.918 5.035 4.120 -0.004 0.000 0.314 372 V C -2.342 173.871 176.094 0.198 0.000 1.084 372 V CA -2.174 60.185 62.300 0.098 0.000 0.963 372 V CB 2.261 34.145 31.823 0.101 0.000 1.025 372 V HN 0.181 nan 8.190 nan 0.000 0.432 373 P HA 0.381 nan 4.420 nan 0.000 0.276 373 P C -0.273 177.151 177.300 0.208 0.000 1.252 373 P CA -0.502 62.738 63.100 0.234 0.000 0.802 373 P CB 1.097 32.904 31.700 0.179 0.000 1.035 374 L N 0.738 121.971 121.223 0.017 0.000 2.482 374 L HA 0.094 4.432 4.340 -0.004 0.000 0.273 374 L C 1.657 178.501 176.870 -0.043 0.000 1.228 374 L CA 0.158 54.862 54.840 -0.226 0.000 0.827 374 L CB -0.102 41.685 42.059 -0.453 0.000 1.099 374 L HN 0.522 nan 8.230 nan 0.000 0.494 375 T N -1.681 112.841 114.554 -0.053 0.000 2.766 375 T HA 0.024 4.372 4.350 -0.004 0.000 0.295 375 T C 0.896 175.608 174.700 0.020 0.000 1.024 375 T CA -0.264 61.862 62.100 0.043 0.000 1.018 375 T CB 0.408 69.279 68.868 0.006 0.000 1.002 375 T HN 0.416 nan 8.240 nan 0.000 0.532 376 F N 1.367 121.316 119.950 -0.002 0.000 2.126 376 F HA 0.034 4.558 4.527 -0.005 0.000 0.299 376 F C 2.648 178.405 175.800 -0.072 0.000 1.096 376 F CA 1.653 59.640 58.000 -0.023 0.000 1.255 376 F CB -1.010 37.974 39.000 -0.026 0.000 0.997 376 F HN 0.759 nan 8.300 nan 0.000 0.479 377 A N -0.074 122.691 122.820 -0.092 0.000 1.933 377 A HA -0.076 4.241 4.320 -0.004 0.000 0.218 377 A C 2.486 179.896 177.584 -0.290 0.000 1.175 377 A CA 1.662 53.581 52.037 -0.197 0.000 0.628 377 A CB -1.729 17.221 19.000 -0.083 0.000 0.814 377 A HN 0.475 nan 8.150 nan 0.000 0.444 378 G N -0.549 108.108 108.800 -0.238 0.000 2.422 378 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.218 378 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.218 378 G C 1.655 176.385 174.900 -0.284 0.000 1.140 378 G CA 0.963 45.910 45.100 -0.255 0.000 0.775 378 G HN 0.574 nan 8.290 nan 0.000 0.545 379 K N -0.109 120.093 120.400 -0.331 0.000 2.057 379 K HA 0.085 4.403 4.320 -0.004 0.000 0.206 379 K C 2.377 178.852 176.600 -0.209 0.000 1.050 379 K CA 0.809 56.942 56.287 -0.258 0.000 0.935 379 K CB -0.187 32.111 32.500 -0.338 0.000 0.715 379 K HN 0.318 nan 8.250 nan 0.000 0.439 380 I N 1.314 121.615 120.570 -0.448 0.000 2.252 380 I HA -0.262 3.905 4.170 -0.004 0.000 0.245 380 I C 2.207 178.114 176.117 -0.350 0.000 1.102 380 I CA 0.899 61.943 61.300 -0.426 0.000 1.385 380 I CB -0.349 37.240 38.000 -0.685 0.000 1.064 380 I HN 0.178 nan 8.210 nan 0.000 0.414 381 N N 1.138 119.622 118.700 -0.361 0.000 2.120 381 N HA -0.176 4.561 4.740 -0.004 0.000 0.188 381 N C 1.974 177.418 175.510 -0.109 0.000 1.024 381 N CA 1.424 54.325 53.050 -0.248 0.000 0.852 381 N CB -0.004 38.360 38.487 -0.204 0.000 1.003 381 N HN 0.087 nan 8.380 nan 0.000 0.424 382 R N -0.091 120.362 120.500 -0.079 0.000 2.092 382 R HA -0.060 4.278 4.340 -0.004 0.000 0.231 382 R C 1.934 178.256 176.300 0.036 0.000 1.119 382 R CA 0.498 56.598 56.100 0.000 0.000 0.970 382 R CB -0.941 29.374 30.300 0.024 0.000 0.864 382 R HN 0.313 nan 8.270 nan 0.000 0.440 383 L N 0.806 122.041 121.223 0.020 0.000 2.056 383 L HA -0.019 4.319 4.340 -0.004 0.000 0.207 383 L C 2.249 179.081 176.870 -0.064 0.000 1.078 383 L CA 1.845 56.599 54.840 -0.145 0.000 0.749 383 L CB -0.733 41.170 42.059 -0.261 0.000 0.901 383 L HN 0.107 nan 8.230 nan 0.000 0.433 384 A N -0.252 122.621 122.820 0.089 0.000 1.883 384 A HA -0.209 4.108 4.320 -0.004 0.000 0.217 384 A C 2.268 179.914 177.584 0.103 0.000 1.186 384 A CA 2.221 54.396 52.037 0.230 0.000 0.624 384 A CB -0.921 18.229 19.000 0.249 0.000 0.822 384 A HN 0.488 nan 8.150 nan 0.000 0.444 385 I N -1.113 119.485 120.570 0.047 0.000 2.226 385 I HA -0.282 3.886 4.170 -0.004 0.000 0.245 385 I C 2.757 178.876 176.117 0.003 0.000 1.100 385 I CA 1.491 62.809 61.300 0.030 0.000 1.374 385 I CB -0.213 37.795 38.000 0.015 0.000 1.057 385 I HN 0.371 nan 8.210 nan 0.000 0.413 386 M N -0.167 119.415 119.600 -0.031 0.000 2.117 386 M HA -0.195 4.282 4.480 -0.004 0.000 0.262 386 M C 2.339 178.632 176.300 -0.012 0.000 1.065 386 M CA 1.643 56.903 55.300 -0.068 0.000 1.114 386 M CB -0.030 32.459 32.600 -0.185 0.000 1.361 386 M HN 0.085 nan 8.290 nan 0.000 0.408 387 V N 0.038 119.935 119.914 -0.028 0.000 2.358 387 V HA -0.268 3.850 4.120 -0.004 0.000 0.246 387 V C 2.204 178.289 176.094 -0.015 0.000 1.047 387 V CA 1.767 64.028 62.300 -0.065 0.000 1.035 387 V CB -0.732 30.831 31.823 -0.433 0.000 0.658 387 V HN 0.454 nan 8.190 nan 0.000 0.452 388 R N 0.122 120.637 120.500 0.024 0.000 2.096 388 R HA -0.093 4.245 4.340 -0.004 0.000 0.235 388 R C 2.466 178.785 176.300 0.032 0.000 1.127 388 R CA 1.405 57.534 56.100 0.049 0.000 0.968 388 R CB -0.783 29.564 30.300 0.078 0.000 0.861 388 R HN 0.594 nan 8.270 nan 0.000 0.440 389 G N 1.187 110.001 108.800 0.023 0.000 2.418 389 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.217 389 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.217 389 G C 1.220 176.130 174.900 0.017 0.000 1.158 389 G CA 0.511 45.620 45.100 0.015 0.000 0.771 389 G HN 0.230 nan 8.290 nan 0.000 0.545 390 N N 0.391 119.107 118.700 0.027 0.000 2.223 390 N HA -0.017 4.721 4.740 -0.004 0.000 0.185 390 N C 1.222 176.744 175.510 0.020 0.000 1.016 390 N CA 0.322 53.393 53.050 0.034 0.000 0.863 390 N CB -0.216 38.316 38.487 0.076 0.000 0.983 390 N HN 0.231 nan 8.380 nan 0.000 0.429 391 L N 1.268 122.500 121.223 0.016 0.000 2.437 391 L HA 0.364 4.702 4.340 -0.004 0.000 0.243 391 L C 0.235 177.113 176.870 0.014 0.000 1.346 391 L CA -0.343 54.505 54.840 0.012 0.000 1.233 391 L CB -0.791 41.277 42.059 0.015 0.000 1.436 391 L HN 0.040 nan 8.230 nan 0.000 0.416 400 A N 4.266 127.045 122.820 -0.069 0.000 2.340 400 A HA 0.744 5.062 4.320 -0.004 0.000 0.268 400 A C -0.819 176.674 177.584 -0.152 0.000 1.100 400 A CA -0.313 51.671 52.037 -0.087 0.000 0.803 400 A CB 0.196 19.149 19.000 -0.078 0.000 1.043 400 A HN 0.657 nan 8.150 nan 0.000 0.488 401 L N 3.656 124.809 121.223 -0.117 0.000 2.275 401 L HA 0.420 4.758 4.340 -0.004 0.000 0.288 401 L C -1.948 174.836 176.870 -0.143 0.000 1.046 401 L CA -1.836 52.929 54.840 -0.125 0.000 0.805 401 L CB 1.256 43.319 42.059 0.007 0.000 1.193 401 L HN 0.533 nan 8.230 nan 0.000 0.426 402 P HA 0.199 nan 4.420 nan 0.000 0.274 402 P C -1.165 176.203 177.300 0.113 0.000 1.231 402 P CA -0.510 62.470 63.100 -0.200 0.000 0.790 402 P CB 1.943 33.339 31.700 -0.506 0.000 0.951 403 L N 3.147 124.432 121.223 0.103 0.000 2.333 403 L HA 0.520 4.858 4.340 -0.004 0.000 0.280 403 L C -1.114 175.865 176.870 0.180 0.000 1.004 403 L CA -0.882 54.054 54.840 0.161 0.000 0.820 403 L CB 1.207 43.335 42.059 0.115 0.000 1.247 403 L HN 0.229 nan 8.230 nan 0.000 0.416 404 L N 5.085 126.441 121.223 0.222 0.000 2.322 404 L HA 0.932 5.269 4.340 -0.004 0.000 0.281 404 L C -0.705 176.316 176.870 0.252 0.000 1.014 404 L CA -0.054 54.931 54.840 0.243 0.000 0.815 404 L CB 1.595 43.811 42.059 0.261 0.000 1.247 404 L HN 0.773 nan 8.230 nan 0.000 0.421 405 A N 3.288 126.261 122.820 0.255 0.000 2.355 405 A HA 0.960 5.277 4.320 -0.004 0.000 0.317 405 A C -0.276 177.482 177.584 0.290 0.000 1.094 405 A CA 0.157 52.334 52.037 0.232 0.000 0.764 405 A CB 1.337 20.450 19.000 0.188 0.000 1.230 405 A HN 0.969 nan 8.150 nan 0.000 0.448 406 G N -0.629 108.323 108.800 0.253 0.000 2.645 406 G HA2 0.541 4.499 3.960 -0.004 0.000 0.292 406 G HA3 0.541 4.499 3.960 -0.004 0.000 0.292 406 G C -2.161 172.802 174.900 0.106 0.000 1.415 406 G CA -0.413 44.867 45.100 0.299 0.000 0.785 406 G HN 0.959 nan 8.290 nan 0.000 0.483 407 Y N 0.677 120.983 120.300 0.011 0.000 2.346 407 Y HA 0.494 5.042 4.550 -0.003 0.000 0.332 407 Y C -1.095 174.676 175.900 -0.215 0.000 0.985 407 Y CA -0.952 57.090 58.100 -0.097 0.000 1.112 407 Y CB 2.272 40.794 38.460 0.104 0.000 1.170 407 Y HN 0.459 nan 8.280 nan 0.000 0.447 408 D N 5.835 125.800 120.400 -0.726 0.000 2.422 408 D HA 0.048 4.686 4.640 -0.004 0.000 0.227 408 D C 0.836 176.818 176.300 -0.529 0.000 1.190 408 D CA 0.212 53.901 54.000 -0.518 0.000 0.905 408 D CB 0.655 41.159 40.800 -0.494 0.000 1.034 408 D HN 0.746 nan 8.370 nan 0.000 0.507 409 I N 3.356 123.647 120.570 -0.465 0.000 2.700 409 I HA -0.178 3.990 4.170 -0.004 0.000 0.261 409 I C 1.071 176.925 176.117 -0.439 0.000 1.219 409 I CA 1.414 62.415 61.300 -0.499 0.000 1.463 409 I CB -0.160 37.334 38.000 -0.843 0.000 1.092 409 I HN 0.452 nan 8.210 nan 0.000 0.452 410 H N -0.328 118.655 119.070 -0.144 0.000 2.549 410 H HA 0.512 5.066 4.556 -0.004 0.000 0.279 410 H C 0.884 176.153 175.328 -0.098 0.000 1.018 410 H CA 0.093 56.087 56.048 -0.089 0.000 1.175 410 H CB 0.024 29.756 29.762 -0.049 0.000 1.485 410 H HN 0.283 nan 8.280 nan 0.000 0.543 411 A N 0.770 123.539 122.820 -0.086 0.000 2.407 411 A HA 0.179 4.497 4.320 -0.004 0.000 0.248 411 A C 1.577 179.117 177.584 -0.072 0.000 1.082 411 A CA 0.105 52.079 52.037 -0.105 0.000 0.785 411 A CB 0.387 19.256 19.000 -0.217 0.000 1.020 411 A HN 0.481 nan 8.150 nan 0.000 0.489 412 S N 0.744 116.414 115.700 -0.050 0.000 2.356 412 S HA -0.114 4.353 4.470 -0.004 0.000 0.223 412 S C 0.559 175.136 174.600 -0.038 0.000 1.032 412 S CA 1.363 59.544 58.200 -0.031 0.000 1.005 412 S CB -0.336 62.851 63.200 -0.022 0.000 0.867 412 S HN 0.778 nan 8.310 nan 0.000 0.449 413 D N 2.547 122.913 120.400 -0.056 0.000 2.359 413 D HA 0.424 5.061 4.640 -0.004 0.000 0.230 413 D C -2.123 174.132 176.300 -0.075 0.000 1.118 413 D CA -2.644 51.326 54.000 -0.050 0.000 0.844 413 D CB 1.635 42.409 40.800 -0.044 0.000 1.059 413 D HN -0.018 nan 8.370 nan 0.000 0.493 414 P HA -0.068 nan 4.420 nan 0.000 0.223 414 P C 1.126 178.447 177.300 0.035 0.000 1.151 414 P CA 0.646 63.749 63.100 0.006 0.000 0.787 414 P CB 0.387 32.132 31.700 0.074 0.000 0.788 415 Q N -0.512 119.295 119.800 0.011 0.000 2.230 415 Q HA -0.003 4.334 4.340 -0.004 0.000 0.202 415 Q C 1.516 177.502 176.000 -0.024 0.000 0.963 415 Q CA 1.500 57.313 55.803 0.016 0.000 0.866 415 Q CB -0.377 28.374 28.738 0.021 0.000 0.931 415 Q HN 0.350 nan 8.270 nan 0.000 0.452 416 S N -1.632 114.029 115.700 -0.066 0.000 2.663 416 S HA 0.423 4.890 4.470 -0.004 0.000 0.243 416 S C 1.339 175.826 174.600 -0.189 0.000 1.009 416 S CA 0.150 58.295 58.200 -0.092 0.000 0.988 416 S CB 0.679 63.843 63.200 -0.060 0.000 0.896 416 S HN 0.207 nan 8.310 nan 0.000 0.502 417 A N 1.281 123.918 122.820 -0.306 0.000 2.209 417 A HA 0.479 4.797 4.320 -0.004 0.000 0.212 417 A C 1.354 178.520 177.584 -0.697 0.000 1.158 417 A CA 0.390 52.069 52.037 -0.596 0.000 0.742 417 A CB -0.981 17.455 19.000 -0.941 0.000 0.790 417 A HN 0.688 nan 8.150 nan 0.000 0.472 418 G N 0.012 108.580 108.800 -0.388 0.000 2.441 418 G HA2 0.458 4.415 3.960 -0.004 0.000 0.243 418 G HA3 0.458 4.415 3.960 -0.004 0.000 0.243 418 G C -0.129 174.623 174.900 -0.247 0.000 1.281 418 G CA -0.412 44.556 45.100 -0.219 0.000 0.854 418 G HN 0.262 nan 8.290 nan 0.000 0.560 419 R N 1.059 121.414 120.500 -0.242 0.000 2.621 419 R HA 0.469 4.807 4.340 -0.004 0.000 0.284 419 R C -1.062 175.226 176.300 -0.019 0.000 0.998 419 R CA -0.738 55.224 56.100 -0.230 0.000 0.895 419 R CB 2.212 32.117 30.300 -0.658 0.000 1.195 419 R HN 0.476 nan 8.270 nan 0.000 0.450 420 I N 2.014 122.609 120.570 0.042 0.000 2.466 420 I HA 0.398 4.566 4.170 -0.004 0.000 0.289 420 I C -0.601 175.586 176.117 0.117 0.000 1.026 420 I CA -1.018 60.340 61.300 0.097 0.000 1.078 420 I CB 2.416 40.450 38.000 0.058 0.000 1.249 420 I HN 0.086 nan 8.210 nan 0.000 0.429 421 V N 4.859 124.867 119.914 0.156 0.000 2.531 421 V HA 0.545 4.663 4.120 -0.004 0.000 0.301 421 V C -0.059 176.075 176.094 0.065 0.000 1.034 421 V CA -0.468 61.899 62.300 0.112 0.000 0.865 421 V CB 1.846 33.756 31.823 0.143 0.000 0.995 421 V HN 0.864 nan 8.190 nan 0.000 0.424 422 S N 3.795 119.471 115.700 -0.040 0.000 2.689 422 S HA 0.886 5.353 4.470 -0.004 0.000 0.306 422 S C -1.096 173.369 174.600 -0.225 0.000 1.104 422 S CA -0.688 57.512 58.200 0.000 0.000 0.973 422 S CB 1.986 65.196 63.200 0.018 0.000 1.121 422 S HN 0.313 nan 8.310 nan 0.000 0.523 423 F N 0.915 120.888 119.950 0.038 0.000 2.540 423 F HA 0.435 4.960 4.527 -0.003 0.000 0.317 423 F C 0.035 175.836 175.800 0.001 0.000 1.104 423 F CA -0.712 57.310 58.000 0.036 0.000 0.913 423 F CB 1.808 40.822 39.000 0.023 0.000 1.170 423 F HN 0.772 nan 8.300 nan 0.000 0.450 424 D N 1.259 121.737 120.400 0.129 0.000 2.423 424 D HA 0.445 5.082 4.640 -0.004 0.000 0.255 424 D C 1.045 177.394 176.300 0.082 0.000 1.174 424 D CA -0.437 53.601 54.000 0.064 0.000 1.008 424 D CB 0.699 41.500 40.800 0.002 0.000 1.101 424 D HN 0.524 nan 8.370 nan 0.000 0.516 425 A N 0.150 122.994 122.820 0.040 0.000 1.986 425 A HA -0.068 4.250 4.320 -0.004 0.000 0.220 425 A C 2.079 179.686 177.584 0.038 0.000 1.171 425 A CA 2.173 54.228 52.037 0.030 0.000 0.640 425 A CB -1.358 17.649 19.000 0.011 0.000 0.811 425 A HN 0.716 nan 8.150 nan 0.000 0.451 426 A N -2.012 120.833 122.820 0.042 0.000 2.238 426 A HA 0.415 4.732 4.320 -0.004 0.000 0.208 426 A C 1.741 179.374 177.584 0.083 0.000 1.177 426 A CA 1.160 53.224 52.037 0.045 0.000 0.804 426 A CB -0.943 18.072 19.000 0.026 0.000 0.823 426 A HN 1.959 nan 8.150 nan 0.000 0.482 427 G N -1.798 107.082 108.800 0.133 0.000 2.132 427 G HA2 -0.025 3.932 3.960 -0.004 0.000 0.234 427 G HA3 -0.025 3.932 3.960 -0.004 0.000 0.234 427 G C 0.548 175.668 174.900 0.366 0.000 0.989 427 G CA 0.124 45.360 45.100 0.227 0.000 0.676 427 G HN 1.387 nan 8.290 nan 0.000 0.522 428 G N 0.402 109.340 108.800 0.230 0.000 2.353 428 G HA2 0.533 4.491 3.960 -0.004 0.000 0.284 428 G HA3 0.533 4.491 3.960 -0.004 0.000 0.284 428 G C 0.713 175.592 174.900 -0.036 0.000 1.172 428 G CA -0.166 44.998 45.100 0.106 0.000 0.854 428 G HN 0.879 nan 8.290 nan 0.000 0.485 429 W N 2.283 123.410 121.300 -0.289 0.000 2.184 429 W HA 0.556 5.214 4.660 -0.002 0.000 0.338 429 W C -0.785 175.503 176.519 -0.386 0.000 1.257 429 W CA -1.090 55.829 57.345 -0.710 0.000 1.243 429 W CB 0.629 29.690 29.460 -0.665 0.000 1.122 429 W HN 0.318 nan 8.180 nan 0.000 0.585 430 N N 2.462 121.040 118.700 -0.202 0.000 2.519 430 N HA 0.308 5.045 4.740 -0.004 0.000 0.291 430 N C -1.514 173.999 175.510 0.005 0.000 1.107 430 N CA -0.557 52.386 53.050 -0.178 0.000 0.904 430 N CB 1.611 39.984 38.487 -0.190 0.000 1.500 430 N HN 0.442 nan 8.380 nan 0.000 0.510 431 I N 2.243 122.867 120.570 0.090 0.000 2.352 431 I HA 0.095 4.262 4.170 -0.004 0.000 0.290 431 I C 0.565 176.687 176.117 0.009 0.000 1.036 431 I CA -0.358 61.016 61.300 0.124 0.000 1.336 431 I CB 0.741 38.865 38.000 0.207 0.000 1.407 431 I HN 0.181 nan 8.210 nan 0.000 0.497 432 E N 5.629 125.821 120.200 -0.015 0.000 2.259 432 E HA 0.054 4.401 4.350 -0.004 0.000 0.281 432 E C 0.155 176.702 176.600 -0.088 0.000 1.037 432 E CA 0.083 56.437 56.400 -0.077 0.000 0.854 432 E CB 1.454 31.094 29.700 -0.101 0.000 1.051 432 E HN 0.443 nan 8.360 nan 0.000 0.409 433 E N 1.654 121.786 120.200 -0.113 0.000 2.498 433 E HA 0.007 4.355 4.350 -0.004 0.000 0.203 433 E C 0.627 177.142 176.600 -0.142 0.000 1.013 433 E CA 0.142 56.483 56.400 -0.100 0.000 0.927 433 E CB 0.429 30.087 29.700 -0.070 0.000 1.012 433 E HN 0.312 nan 8.360 nan 0.000 0.482 434 E N -0.713 119.338 120.200 -0.249 0.000 2.358 434 E HA 0.028 4.375 4.350 -0.004 0.000 0.195 434 E C 1.241 177.546 176.600 -0.492 0.000 1.010 434 E CA 0.899 57.068 56.400 -0.384 0.000 0.856 434 E CB 0.470 29.807 29.700 -0.605 0.000 0.795 434 E HN 0.358 nan 8.360 nan 0.000 0.504 435 G N 0.585 109.155 108.800 -0.385 0.000 2.238 435 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.217 435 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.217 435 G C 0.065 174.781 174.900 -0.306 0.000 0.996 435 G CA 0.265 45.183 45.100 -0.304 0.000 0.632 435 G HN 0.304 nan 8.290 nan 0.000 0.503 436 Y N -1.502 118.604 120.300 -0.324 0.000 2.670 436 Y HA 0.883 5.431 4.550 -0.003 0.000 0.334 436 Y C -0.656 175.180 175.900 -0.107 0.000 1.185 436 Y CA -1.247 56.733 58.100 -0.199 0.000 1.053 436 Y CB 1.131 39.433 38.460 -0.263 0.000 1.298 436 Y HN 0.440 nan 8.280 nan 0.000 0.459 437 Q N 1.262 121.144 119.800 0.137 0.000 2.578 437 Q HA 0.847 5.184 4.340 -0.004 0.000 0.284 437 Q C -2.134 173.942 176.000 0.125 0.000 0.960 437 Q CA -0.217 55.636 55.803 0.083 0.000 0.809 437 Q CB 2.512 31.258 28.738 0.013 0.000 1.462 437 Q HN 1.349 nan 8.270 nan 0.000 0.392 438 A N 1.100 123.978 122.820 0.097 0.000 2.549 438 A HA 0.854 5.172 4.320 -0.004 0.000 0.297 438 A C -1.325 176.293 177.584 0.056 0.000 1.061 438 A CA -0.039 52.049 52.037 0.084 0.000 0.690 438 A CB 1.382 20.436 19.000 0.090 0.000 1.287 438 A HN 1.245 nan 8.150 nan 0.000 0.402 439 V N -0.916 119.030 119.914 0.053 0.000 2.962 439 V HA 1.041 5.158 4.120 -0.004 0.000 0.313 439 V C 0.275 176.389 176.094 0.033 0.000 1.099 439 V CA 0.070 62.393 62.300 0.037 0.000 0.971 439 V CB 0.920 32.767 31.823 0.039 0.000 1.028 439 V HN 2.870 nan 8.190 nan 0.000 0.430 440 G N 2.407 111.220 108.800 0.021 0.000 2.434 440 G HA2 0.121 4.078 3.960 -0.004 0.000 0.671 440 G HA3 0.121 4.078 3.960 -0.004 0.000 0.671 440 G C 0.503 175.416 174.900 0.023 0.000 1.280 440 G CA 0.323 45.436 45.100 0.022 0.000 0.975 440 G HN 2.226 nan 8.290 nan 0.000 0.510 441 S N -1.281 114.439 115.700 0.033 0.000 2.442 441 S HA 0.192 4.659 4.470 -0.004 0.000 0.236 441 S C 1.956 176.609 174.600 0.089 0.000 1.007 441 S CA 1.929 60.156 58.200 0.046 0.000 0.965 441 S CB 0.063 63.294 63.200 0.052 0.000 0.773 441 S HN 2.163 nan 8.310 nan 0.000 0.504 442 G N 0.925 109.793 108.800 0.115 0.000 3.575 442 G HA2 0.289 4.246 3.960 -0.004 0.000 0.273 442 G HA3 0.289 4.246 3.960 -0.004 0.000 0.273 442 G C 1.136 176.119 174.900 0.139 0.000 1.053 442 G CA 0.282 45.521 45.100 0.232 0.000 0.803 442 G HN 0.600 nan 8.290 nan 0.000 0.528 443 S N 0.375 116.096 115.700 0.035 0.000 2.399 443 S HA -0.075 4.392 4.470 -0.004 0.000 0.231 443 S C 2.131 176.707 174.600 -0.039 0.000 1.022 443 S CA 0.636 58.844 58.200 0.014 0.000 0.983 443 S CB -0.172 63.031 63.200 0.005 0.000 0.803 443 S HN 0.105 nan 8.310 nan 0.000 0.480 444 L N 0.493 121.603 121.223 -0.188 0.000 2.056 444 L HA 0.189 4.526 4.340 -0.004 0.000 0.207 444 L C 2.227 178.961 176.870 -0.227 0.000 1.078 444 L CA 1.408 56.081 54.840 -0.278 0.000 0.749 444 L CB -1.232 40.539 42.059 -0.480 0.000 0.901 444 L HN 0.250 nan 8.230 nan 0.000 0.433 445 F N -0.630 119.330 119.950 0.016 0.000 2.186 445 F HA -0.102 4.423 4.527 -0.003 0.000 0.299 445 F C 2.442 178.250 175.800 0.012 0.000 1.090 445 F CA 0.912 58.918 58.000 0.010 0.000 1.307 445 F CB -1.335 37.665 39.000 0.000 0.000 1.019 445 F HN 0.057 nan 8.300 nan 0.000 0.489 446 A N -0.188 122.745 122.820 0.189 0.000 1.929 446 A HA -0.137 4.180 4.320 -0.004 0.000 0.216 446 A C 2.254 179.873 177.584 0.058 0.000 1.176 446 A CA 1.294 53.401 52.037 0.115 0.000 0.628 446 A CB -0.539 18.524 19.000 0.105 0.000 0.816 446 A HN 0.279 nan 8.150 nan 0.000 0.444 447 K N -0.175 120.265 120.400 0.067 0.000 2.097 447 K HA -0.036 4.282 4.320 -0.004 0.000 0.205 447 K C 2.205 178.831 176.600 0.044 0.000 1.050 447 K CA 1.335 57.679 56.287 0.094 0.000 0.938 447 K CB -0.087 32.500 32.500 0.145 0.000 0.718 447 K HN 0.430 nan 8.250 nan 0.000 0.442 448 S N 0.193 115.921 115.700 0.046 0.000 2.428 448 S HA -0.097 4.370 4.470 -0.004 0.000 0.230 448 S C 1.912 176.525 174.600 0.022 0.000 1.014 448 S CA 1.051 59.279 58.200 0.046 0.000 0.957 448 S CB -0.011 63.230 63.200 0.069 0.000 0.784 448 S HN 0.283 nan 8.310 nan 0.000 0.499 449 S N 1.403 117.116 115.700 0.022 0.000 2.357 449 S HA 0.045 4.513 4.470 -0.004 0.000 0.221 449 S C 1.910 176.466 174.600 -0.074 0.000 1.031 449 S CA 0.879 59.084 58.200 0.009 0.000 0.982 449 S CB -0.299 62.929 63.200 0.047 0.000 0.853 449 S HN 0.423 nan 8.310 nan 0.000 0.458 450 M N 1.030 120.513 119.600 -0.196 0.000 2.213 450 M HA -0.080 4.398 4.480 -0.004 0.000 0.263 450 M C 2.347 178.337 176.300 -0.516 0.000 1.062 450 M CA 1.322 56.362 55.300 -0.432 0.000 1.105 450 M CB -0.332 31.784 32.600 -0.807 0.000 1.385 450 M HN 0.314 nan 8.290 nan 0.000 0.417 451 K N 0.610 120.779 120.400 -0.386 0.000 2.063 451 K HA -0.184 4.133 4.320 -0.004 0.000 0.208 451 K C 1.801 178.406 176.600 0.008 0.000 1.048 451 K CA 1.282 57.514 56.287 -0.091 0.000 0.928 451 K CB 0.120 32.656 32.500 0.059 0.000 0.713 451 K HN 0.151 nan 8.250 nan 0.000 0.442 452 K N 0.326 120.724 120.400 -0.004 0.000 2.296 452 K HA -0.007 4.311 4.320 -0.004 0.000 0.200 452 K C 1.843 178.457 176.600 0.023 0.000 1.048 452 K CA 0.680 56.981 56.287 0.023 0.000 0.966 452 K CB 0.235 32.748 32.500 0.021 0.000 0.754 452 K HN 0.265 nan 8.250 nan 0.000 0.466 453 L N -0.982 120.245 121.223 0.008 0.000 2.616 453 L HA 0.096 4.433 4.340 -0.004 0.000 0.229 453 L C 1.842 178.743 176.870 0.051 0.000 1.110 453 L CA -0.091 54.759 54.840 0.017 0.000 0.884 453 L CB -0.168 41.893 42.059 0.002 0.000 1.115 453 L HN -0.045 nan 8.230 nan 0.000 0.481 454 Y N 1.692 121.948 120.300 -0.073 0.000 2.274 454 Y HA -0.273 4.275 4.550 -0.004 0.000 0.290 454 Y C 2.803 178.722 175.900 0.032 0.000 1.145 454 Y CA 1.297 59.386 58.100 -0.018 0.000 1.203 454 Y CB -0.148 38.327 38.460 0.025 0.000 0.984 454 Y HN 0.284 nan 8.280 nan 0.000 0.533 455 S N -0.893 114.799 115.700 -0.013 0.000 2.469 455 S HA -0.222 4.245 4.470 -0.004 0.000 0.238 455 S C 1.604 176.143 174.600 -0.102 0.000 0.998 455 S CA 1.269 59.429 58.200 -0.067 0.000 0.957 455 S CB -0.464 62.738 63.200 0.003 0.000 0.764 455 S HN 0.652 nan 8.310 nan 0.000 0.514 456 Q N 0.558 120.305 119.800 -0.089 0.000 2.432 456 Q HA 0.206 4.543 4.340 -0.004 0.000 0.205 456 Q C -0.247 175.690 176.000 -0.106 0.000 0.945 456 Q CA 0.148 55.906 55.803 -0.077 0.000 0.924 456 Q CB 0.112 28.823 28.738 -0.046 0.000 1.016 456 Q HN 0.397 nan 8.270 nan 0.000 0.503 457 V N 2.074 121.877 119.914 -0.184 0.000 2.415 457 V HA -0.002 4.116 4.120 -0.004 0.000 0.267 457 V C 1.061 177.071 176.094 -0.140 0.000 1.042 457 V CA 0.964 63.161 62.300 -0.172 0.000 1.000 457 V CB 0.803 32.478 31.823 -0.248 0.000 1.015 457 V HN 0.380 nan 8.190 nan 0.000 0.478 458 T N -0.267 114.244 114.554 -0.072 0.000 2.986 458 T HA 0.319 4.667 4.350 -0.004 0.000 0.264 458 T C 0.028 174.731 174.700 0.005 0.000 0.964 458 T CA 0.318 62.397 62.100 -0.035 0.000 0.895 458 T CB 0.249 69.094 68.868 -0.039 0.000 1.163 458 T HN 0.735 nan 8.240 nan 0.000 0.517 459 D N -1.216 119.171 120.400 -0.022 0.000 2.792 459 D HA 0.423 5.061 4.640 -0.004 0.000 0.335 459 D C 1.222 177.281 176.300 -0.401 0.000 1.353 459 D CA -0.329 53.637 54.000 -0.056 0.000 0.839 459 D CB 0.121 40.883 40.800 -0.064 0.000 1.396 459 D HN -0.062 nan 8.370 nan 0.000 0.479 460 G N -0.925 107.411 108.800 -0.772 0.000 2.448 460 G HA2 -0.201 3.756 3.960 -0.004 0.000 0.219 460 G HA3 -0.201 3.756 3.960 -0.004 0.000 0.219 460 G C 0.920 175.501 174.900 -0.531 0.000 1.127 460 G CA 1.265 45.647 45.100 -1.197 0.000 0.766 460 G HN 0.586 nan 8.290 nan 0.000 0.552 461 D N 0.197 120.414 120.400 -0.305 0.000 2.162 461 D HA -0.075 4.563 4.640 -0.004 0.000 0.205 461 D C 2.773 178.985 176.300 -0.145 0.000 0.964 461 D CA 1.243 55.134 54.000 -0.182 0.000 0.847 461 D CB 0.141 40.864 40.800 -0.127 0.000 0.988 461 D HN 0.331 nan 8.370 nan 0.000 0.480 462 S N -0.884 114.731 115.700 -0.141 0.000 2.428 462 S HA -0.001 4.466 4.470 -0.004 0.000 0.230 462 S C 2.172 176.724 174.600 -0.080 0.000 1.014 462 S CA 0.776 58.919 58.200 -0.095 0.000 0.957 462 S CB -0.504 62.646 63.200 -0.083 0.000 0.784 462 S HN 0.279 nan 8.310 nan 0.000 0.499 463 G N 1.804 110.529 108.800 -0.126 0.000 2.394 463 G HA2 -0.046 3.911 3.960 -0.004 0.000 0.215 463 G HA3 -0.046 3.911 3.960 -0.004 0.000 0.215 463 G C 1.326 176.219 174.900 -0.012 0.000 1.165 463 G CA 0.797 45.871 45.100 -0.043 0.000 0.784 463 G HN 0.449 nan 8.290 nan 0.000 0.535 464 L N 0.491 121.668 121.223 -0.076 0.000 2.093 464 L HA 0.176 4.513 4.340 -0.004 0.000 0.208 464 L C 2.717 179.576 176.870 -0.018 0.000 1.085 464 L CA 1.772 56.590 54.840 -0.036 0.000 0.755 464 L CB -0.461 41.557 42.059 -0.068 0.000 0.904 464 L HN 0.225 nan 8.230 nan 0.000 0.435 465 R N -1.159 119.319 120.500 -0.037 0.000 2.073 465 R HA -0.130 4.208 4.340 -0.004 0.000 0.234 465 R C 2.060 178.358 176.300 -0.004 0.000 1.134 465 R CA 1.913 57.995 56.100 -0.030 0.000 0.952 465 R CB -0.315 29.957 30.300 -0.047 0.000 0.850 465 R HN 0.313 nan 8.270 nan 0.000 0.433 466 V N 1.063 120.983 119.914 0.010 0.000 2.407 466 V HA -0.201 3.917 4.120 -0.004 0.000 0.248 466 V C 2.450 178.573 176.094 0.050 0.000 1.055 466 V CA 1.821 64.139 62.300 0.031 0.000 1.049 466 V CB -0.615 31.240 31.823 0.054 0.000 0.662 466 V HN 0.548 nan 8.190 nan 0.000 0.455 467 A N -0.239 122.619 122.820 0.064 0.000 1.902 467 A HA -0.140 4.178 4.320 -0.004 0.000 0.217 467 A C 2.366 179.995 177.584 0.075 0.000 1.181 467 A CA 1.984 54.067 52.037 0.078 0.000 0.623 467 A CB -0.579 18.474 19.000 0.089 0.000 0.818 467 A HN 0.344 nan 8.150 nan 0.000 0.443 468 V N -0.238 119.714 119.914 0.064 0.000 2.453 468 V HA -0.212 3.905 4.120 -0.004 0.000 0.247 468 V C 2.435 178.594 176.094 0.108 0.000 1.048 468 V CA 2.148 64.497 62.300 0.081 0.000 1.049 468 V CB -0.601 31.253 31.823 0.053 0.000 0.672 468 V HN 0.735 nan 8.190 nan 0.000 0.457 469 E N 0.152 120.397 120.200 0.075 0.000 2.106 469 E HA -0.169 4.178 4.350 -0.004 0.000 0.192 469 E C 2.256 178.938 176.600 0.136 0.000 0.984 469 E CA 1.131 57.586 56.400 0.092 0.000 0.806 469 E CB -0.184 29.535 29.700 0.032 0.000 0.750 469 E HN 0.577 nan 8.360 nan 0.000 0.458 470 A N 0.746 123.623 122.820 0.095 0.000 1.902 470 A HA -0.142 4.175 4.320 -0.004 0.000 0.217 470 A C 2.124 179.773 177.584 0.108 0.000 1.181 470 A CA 0.964 53.052 52.037 0.085 0.000 0.623 470 A CB -0.565 18.468 19.000 0.054 0.000 0.818 470 A HN 0.284 nan 8.150 nan 0.000 0.443 471 L N -2.240 119.053 121.223 0.116 0.000 2.141 471 L HA -0.158 4.180 4.340 -0.004 0.000 0.209 471 L C 2.534 179.467 176.870 0.105 0.000 1.094 471 L CA 1.421 56.325 54.840 0.106 0.000 0.763 471 L CB -0.473 41.649 42.059 0.105 0.000 0.908 471 L HN 0.609 nan 8.230 nan 0.000 0.437 472 Y N 0.858 121.179 120.300 0.034 0.000 2.200 472 Y HA -0.256 4.292 4.550 -0.004 0.000 0.290 472 Y C 2.330 178.232 175.900 0.004 0.000 1.137 472 Y CA 1.620 59.733 58.100 0.021 0.000 1.163 472 Y CB -0.049 38.425 38.460 0.024 0.000 0.988 472 Y HN 0.185 nan 8.280 nan 0.000 0.518 473 D N -0.038 120.425 120.400 0.105 0.000 2.178 473 D HA -0.140 4.498 4.640 -0.004 0.000 0.202 473 D C 2.202 178.473 176.300 -0.049 0.000 0.974 473 D CA 1.221 55.235 54.000 0.023 0.000 0.841 473 D CB -0.298 40.562 40.800 0.100 0.000 0.953 473 D HN 0.495 nan 8.370 nan 0.000 0.478 474 A N 1.147 123.979 122.820 0.021 0.000 1.898 474 A HA -0.030 4.288 4.320 -0.004 0.000 0.216 474 A C 2.323 179.863 177.584 -0.073 0.000 1.181 474 A CA 1.983 54.057 52.037 0.063 0.000 0.620 474 A CB -0.550 18.518 19.000 0.113 0.000 0.819 474 A HN 0.230 nan 8.150 nan 0.000 0.442 475 A N -0.429 122.312 122.820 -0.131 0.000 1.969 475 A HA -0.131 4.186 4.320 -0.004 0.000 0.218 475 A C 1.821 179.242 177.584 -0.272 0.000 1.169 475 A CA 1.959 53.885 52.037 -0.185 0.000 0.635 475 A CB -0.565 18.315 19.000 -0.200 0.000 0.810 475 A HN 0.473 nan 8.150 nan 0.000 0.445 476 D N -0.005 120.177 120.400 -0.364 0.000 2.144 476 D HA -0.112 4.525 4.640 -0.004 0.000 0.199 476 D C 0.904 177.002 176.300 -0.337 0.000 0.984 476 D CA 1.437 55.222 54.000 -0.358 0.000 0.834 476 D CB -0.035 40.553 40.800 -0.353 0.000 0.955 476 D HN 0.455 nan 8.370 nan 0.000 0.465 477 D N -0.943 119.172 120.400 -0.475 0.000 2.389 477 D HA 0.046 4.683 4.640 -0.004 0.000 0.206 477 D C -0.282 175.631 176.300 -0.644 0.000 1.055 477 D CA 0.118 53.659 54.000 -0.766 0.000 0.856 477 D CB 0.579 40.432 40.800 -1.578 0.000 0.957 477 D HN 0.218 nan 8.370 nan 0.000 0.509 478 D N -0.074 120.131 120.400 -0.325 0.000 2.620 478 D HA 0.066 4.704 4.640 -0.004 0.000 0.252 478 D C 1.120 177.384 176.300 -0.060 0.000 1.207 478 D CA -0.481 53.477 54.000 -0.071 0.000 0.884 478 D CB 1.577 42.457 40.800 0.134 0.000 1.262 478 D HN -0.201 nan 8.370 nan 0.000 0.552 479 S N 2.500 118.174 115.700 -0.044 0.000 2.469 479 S HA -0.116 4.351 4.470 -0.004 0.000 0.238 479 S C 1.800 176.387 174.600 -0.022 0.000 0.998 479 S CA 0.721 58.896 58.200 -0.041 0.000 0.957 479 S CB -0.118 63.063 63.200 -0.032 0.000 0.764 479 S HN 0.463 nan 8.310 nan 0.000 0.514 480 A N 0.803 123.623 122.820 -0.000 0.000 2.169 480 A HA 0.288 4.606 4.320 -0.004 0.000 0.212 480 A C 1.058 178.645 177.584 0.005 0.000 1.153 480 A CA 0.459 52.500 52.037 0.007 0.000 0.756 480 A CB -0.336 18.677 19.000 0.022 0.000 0.813 480 A HN 0.462 nan 8.150 nan 0.000 0.471 481 T N 0.659 115.213 114.554 0.000 0.000 2.767 481 T HA 0.514 4.861 4.350 -0.004 0.000 0.284 481 T C 0.344 175.025 174.700 -0.031 0.000 0.973 481 T CA 0.027 62.125 62.100 -0.002 0.000 0.996 481 T CB 1.497 70.374 68.868 0.015 0.000 0.927 481 T HN 0.318 nan 8.240 nan 0.000 0.456 482 G N 1.706 110.492 108.800 -0.025 0.000 2.353 482 G HA2 0.547 4.505 3.960 -0.004 0.000 0.284 482 G HA3 0.547 4.505 3.960 -0.004 0.000 0.284 482 G C 0.443 175.316 174.900 -0.045 0.000 1.172 482 G CA -0.598 44.477 45.100 -0.041 0.000 0.854 482 G HN 0.858 nan 8.290 nan 0.000 0.485 483 G N 1.276 110.033 108.800 -0.072 0.000 2.543 483 G HA2 0.578 4.536 3.960 -0.004 0.000 0.290 483 G HA3 0.578 4.536 3.960 -0.004 0.000 0.290 483 G C -2.552 172.335 174.900 -0.022 0.000 1.310 483 G CA -1.123 43.941 45.100 -0.060 0.000 1.025 483 G HN 0.515 nan 8.290 nan 0.000 0.502 484 P HA 0.170 nan 4.420 nan 0.000 0.276 484 P C -0.949 176.253 177.300 -0.163 0.000 1.253 484 P CA -0.113 62.963 63.100 -0.041 0.000 0.766 484 P CB 0.966 32.804 31.700 0.230 0.000 0.845 485 D N 3.485 123.675 120.400 -0.349 0.000 2.411 485 D HA 0.077 4.715 4.640 -0.004 0.000 0.225 485 D C 0.707 176.806 176.300 -0.334 0.000 1.156 485 D CA -0.210 53.633 54.000 -0.263 0.000 0.874 485 D CB 0.525 41.195 40.800 -0.217 0.000 1.034 485 D HN 0.039 nan 8.370 nan 0.000 0.502 486 L N 3.966 125.099 121.223 -0.150 0.000 2.291 486 L HA -0.057 4.281 4.340 -0.004 0.000 0.214 486 L C 2.257 179.112 176.870 -0.025 0.000 1.120 486 L CA 0.692 55.509 54.840 -0.038 0.000 0.799 486 L CB -0.243 41.849 42.059 0.056 0.000 0.925 486 L HN 0.342 nan 8.230 nan 0.000 0.446 487 V N -0.794 119.091 119.914 -0.048 0.000 2.323 487 V HA -0.183 3.934 4.120 -0.004 0.000 0.244 487 V C 2.388 178.460 176.094 -0.037 0.000 1.041 487 V CA 1.510 63.792 62.300 -0.029 0.000 1.025 487 V CB -0.371 31.434 31.823 -0.029 0.000 0.656 487 V HN 0.385 nan 8.190 nan 0.000 0.451 488 R N -0.310 120.146 120.500 -0.074 0.000 2.280 488 R HA 0.247 4.585 4.340 -0.004 0.000 0.195 488 R C 1.480 177.734 176.300 -0.077 0.000 0.935 488 R CA 0.655 56.714 56.100 -0.068 0.000 1.033 488 R CB 0.302 30.555 30.300 -0.077 0.000 0.964 488 R HN 0.568 nan 8.270 nan 0.000 0.489 489 G N 1.995 110.714 108.800 -0.135 0.000 2.198 489 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.257 489 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.257 489 G C -0.037 174.718 174.900 -0.243 0.000 1.042 489 G CA -0.097 44.950 45.100 -0.090 0.000 0.791 489 G HN 0.227 nan 8.290 nan 0.000 0.502 490 I N -0.100 120.162 120.570 -0.514 0.000 2.339 490 I HA 0.666 4.833 4.170 -0.004 0.000 0.290 490 I C 0.014 175.717 176.117 -0.691 0.000 0.994 490 I CA -0.875 60.198 61.300 -0.379 0.000 1.191 490 I CB 0.887 38.769 38.000 -0.197 0.000 1.343 490 I HN -0.020 nan 8.210 nan 0.000 0.458 491 F N 5.674 125.632 119.950 0.013 0.000 2.611 491 F HA 0.575 5.100 4.527 -0.004 0.000 0.324 491 F C -2.250 173.558 175.800 0.013 0.000 1.061 491 F CA -2.611 55.400 58.000 0.018 0.000 0.954 491 F CB 0.883 39.892 39.000 0.015 0.000 1.301 491 F HN 0.194 nan 8.300 nan 0.000 0.482 492 P HA 0.087 nan 4.420 nan 0.000 0.267 492 P C -0.521 176.838 177.300 0.098 0.000 1.200 492 P CA -0.044 63.127 63.100 0.119 0.000 0.772 492 P CB 0.358 32.131 31.700 0.121 0.000 0.855 493 T N -0.331 114.252 114.554 0.048 0.000 2.922 493 T HA 0.762 5.110 4.350 -0.004 0.000 0.285 493 T C -0.377 174.334 174.700 0.017 0.000 1.005 493 T CA -0.717 61.393 62.100 0.016 0.000 1.061 493 T CB 1.280 70.123 68.868 -0.041 0.000 1.007 493 T HN 0.436 nan 8.240 nan 0.000 0.502 494 A N 1.443 124.271 122.820 0.012 0.000 2.572 494 A HA 0.752 5.069 4.320 -0.004 0.000 0.295 494 A C -1.128 176.470 177.584 0.024 0.000 1.072 494 A CA -0.821 51.232 52.037 0.027 0.000 0.691 494 A CB 1.837 20.858 19.000 0.036 0.000 1.291 494 A HN 0.883 nan 8.150 nan 0.000 0.404 495 V N 1.543 121.485 119.914 0.048 0.000 2.789 495 V HA 0.640 4.758 4.120 -0.004 0.000 0.311 495 V C -0.811 175.337 176.094 0.090 0.000 1.073 495 V CA -0.413 61.922 62.300 0.057 0.000 0.921 495 V CB 1.908 33.772 31.823 0.068 0.000 1.009 495 V HN 0.840 nan 8.190 nan 0.000 0.426 496 I N 4.746 125.369 120.570 0.089 0.000 2.498 496 I HA 0.630 4.797 4.170 -0.004 0.000 0.290 496 I C -1.304 174.883 176.117 0.116 0.000 1.032 496 I CA -0.482 60.902 61.300 0.140 0.000 1.073 496 I CB 1.422 39.491 38.000 0.114 0.000 1.251 496 I HN 0.562 nan 8.210 nan 0.000 0.426 497 I N 7.039 127.695 120.570 0.144 0.000 2.466 497 I HA 0.493 4.661 4.170 -0.004 0.000 0.289 497 I C -1.149 174.950 176.117 -0.030 0.000 1.026 497 I CA -0.490 60.852 61.300 0.070 0.000 1.078 497 I CB 1.644 39.731 38.000 0.144 0.000 1.249 497 I HN 0.544 nan 8.210 nan 0.000 0.429 498 D N 4.680 124.944 120.400 -0.226 0.000 2.904 498 D HA 0.447 5.085 4.640 -0.004 0.000 0.290 498 D C 0.852 176.585 176.300 -0.946 0.000 1.180 498 D CA -0.487 53.152 54.000 -0.601 0.000 1.065 498 D CB 0.630 41.311 40.800 -0.199 0.000 1.386 498 D HN 0.350 nan 8.370 nan 0.000 0.599 499 A N -0.658 121.683 122.820 -0.798 0.000 2.070 499 A HA -0.110 4.207 4.320 -0.004 0.000 0.220 499 A C 1.171 178.756 177.584 0.002 0.000 1.159 499 A CA 1.520 53.343 52.037 -0.357 0.000 0.656 499 A CB -0.718 18.217 19.000 -0.108 0.000 0.800 499 A HN 0.508 nan 8.150 nan 0.000 0.453 500 D N -0.774 119.589 120.400 -0.063 0.000 2.340 500 D HA 0.347 4.984 4.640 -0.004 0.000 0.220 500 D C 1.058 177.284 176.300 -0.123 0.000 1.039 500 D CA 1.184 55.164 54.000 -0.033 0.000 0.866 500 D CB 0.246 41.021 40.800 -0.042 0.000 0.913 500 D HN 0.586 nan 8.370 nan 0.000 0.523 501 G N 0.587 109.248 108.800 -0.231 0.000 2.525 501 G HA2 0.107 4.065 3.960 -0.004 0.000 0.685 501 G HA3 0.107 4.065 3.960 -0.004 0.000 0.685 501 G C -0.796 173.944 174.900 -0.266 0.000 1.290 501 G CA -0.500 44.286 45.100 -0.522 0.000 0.915 501 G HN 0.319 nan 8.290 nan 0.000 0.548 502 A N -0.576 122.099 122.820 -0.241 0.000 2.289 502 A HA 0.869 5.186 4.320 -0.004 0.000 0.298 502 A C 0.601 178.152 177.584 -0.055 0.000 1.208 502 A CA 0.369 52.356 52.037 -0.082 0.000 0.845 502 A CB 0.594 19.577 19.000 -0.027 0.000 1.125 502 A HN 2.378 nan 8.150 nan 0.000 0.517 503 V N 0.224 120.126 119.914 -0.020 0.000 2.876 503 V HA 0.547 4.664 4.120 -0.004 0.000 0.312 503 V C -0.725 175.373 176.094 0.006 0.000 1.085 503 V CA -1.130 61.163 62.300 -0.012 0.000 0.945 503 V CB 1.982 33.794 31.823 -0.020 0.000 1.017 503 V HN 0.737 nan 8.190 nan 0.000 0.428 504 D N 2.315 122.718 120.400 0.004 0.000 2.351 504 D HA 0.332 4.969 4.640 -0.004 0.000 0.251 504 D C -0.093 176.207 176.300 0.000 0.000 1.137 504 D CA 0.141 54.143 54.000 0.003 0.000 0.879 504 D CB 2.130 42.929 40.800 -0.000 0.000 1.181 504 D HN 0.524 nan 8.370 nan 0.000 0.448 505 V N 4.767 124.681 119.914 0.001 0.000 2.555 505 V HA 0.106 4.224 4.120 -0.004 0.000 0.286 505 V C -1.835 174.252 176.094 -0.011 0.000 1.044 505 V CA -1.242 61.055 62.300 -0.006 0.000 1.026 505 V CB 0.763 32.583 31.823 -0.004 0.000 0.981 505 V HN 0.402 nan 8.190 nan 0.000 0.480 506 P HA 0.056 nan 4.420 nan 0.000 0.268 506 P C 0.932 178.217 177.300 -0.026 0.000 1.204 506 P CA 0.000 63.089 63.100 -0.019 0.000 0.768 506 P CB 0.590 32.275 31.700 -0.026 0.000 0.842 507 E N 2.150 122.344 120.200 -0.009 0.000 2.130 507 E HA -0.255 4.093 4.350 -0.004 0.000 0.196 507 E C 1.572 178.122 176.600 -0.082 0.000 0.998 507 E CA 1.989 58.388 56.400 -0.001 0.000 0.806 507 E CB -0.053 29.678 29.700 0.052 0.000 0.738 507 E HN 0.560 nan 8.360 nan 0.000 0.459 508 S N 0.484 116.137 115.700 -0.078 0.000 2.359 508 S HA -0.252 4.216 4.470 -0.004 0.000 0.224 508 S C 2.090 176.595 174.600 -0.158 0.000 1.035 508 S CA 1.379 59.508 58.200 -0.118 0.000 1.018 508 S CB -0.475 62.683 63.200 -0.071 0.000 0.876 508 S HN 0.258 nan 8.310 nan 0.000 0.448 509 R N 0.985 121.414 120.500 -0.117 0.000 2.096 509 R HA 0.104 4.442 4.340 -0.004 0.000 0.235 509 R C 2.256 178.466 176.300 -0.150 0.000 1.127 509 R CA 1.547 57.577 56.100 -0.116 0.000 0.968 509 R CB -0.477 29.774 30.300 -0.081 0.000 0.861 509 R HN 0.545 nan 8.270 nan 0.000 0.440 510 I N 0.509 120.986 120.570 -0.155 0.000 2.315 510 I HA -0.200 3.968 4.170 -0.004 0.000 0.248 510 I C 2.462 178.361 176.117 -0.363 0.000 1.117 510 I CA 1.149 62.352 61.300 -0.161 0.000 1.404 510 I CB -0.292 37.673 38.000 -0.058 0.000 1.071 510 I HN 0.277 nan 8.210 nan 0.000 0.419 511 A N 0.485 122.919 122.820 -0.643 0.000 1.902 511 A HA -0.218 4.100 4.320 -0.004 0.000 0.217 511 A C 2.234 179.484 177.584 -0.556 0.000 1.181 511 A CA 1.659 52.993 52.037 -1.172 0.000 0.623 511 A CB -0.536 17.788 19.000 -1.127 0.000 0.818 511 A HN 0.435 nan 8.150 nan 0.000 0.443 512 E N -0.256 119.749 120.200 -0.324 0.000 2.106 512 E HA -0.123 4.224 4.350 -0.004 0.000 0.192 512 E C 1.937 178.443 176.600 -0.156 0.000 0.984 512 E CA 1.090 57.374 56.400 -0.193 0.000 0.806 512 E CB -0.260 29.356 29.700 -0.140 0.000 0.750 512 E HN 0.631 nan 8.360 nan 0.000 0.458 513 L N 0.452 121.582 121.223 -0.155 0.000 2.093 513 L HA -0.119 4.218 4.340 -0.004 0.000 0.208 513 L C 2.571 179.380 176.870 -0.102 0.000 1.085 513 L CA 0.856 55.630 54.840 -0.111 0.000 0.755 513 L CB -0.403 41.603 42.059 -0.088 0.000 0.904 513 L HN 0.127 nan 8.230 nan 0.000 0.435 514 A N 0.219 122.977 122.820 -0.104 0.000 1.902 514 A HA -0.193 4.125 4.320 -0.004 0.000 0.217 514 A C 2.387 179.947 177.584 -0.040 0.000 1.181 514 A CA 1.406 53.432 52.037 -0.018 0.000 0.623 514 A CB -0.458 18.631 19.000 0.147 0.000 0.818 514 A HN 0.298 nan 8.150 nan 0.000 0.443 515 R N -0.650 119.815 120.500 -0.058 0.000 2.120 515 R HA -0.049 4.289 4.340 -0.004 0.000 0.234 515 R C 2.291 178.550 176.300 -0.068 0.000 1.123 515 R CA 1.064 57.142 56.100 -0.036 0.000 0.975 515 R CB -0.339 29.939 30.300 -0.038 0.000 0.866 515 R HN 0.524 nan 8.270 nan 0.000 0.446 516 A N 0.570 123.337 122.820 -0.089 0.000 2.016 516 A HA -0.032 4.286 4.320 -0.004 0.000 0.217 516 A C 1.995 179.508 177.584 -0.118 0.000 1.162 516 A CA 0.768 52.751 52.037 -0.090 0.000 0.662 516 A CB -0.131 18.820 19.000 -0.082 0.000 0.812 516 A HN 0.133 nan 8.150 nan 0.000 0.450 517 I N -0.331 120.139 120.570 -0.167 0.000 2.286 517 I HA -0.184 3.984 4.170 -0.004 0.000 0.245 517 I C 2.199 178.120 176.117 -0.327 0.000 1.104 517 I CA 0.998 62.143 61.300 -0.258 0.000 1.397 517 I CB -0.188 37.603 38.000 -0.348 0.000 1.072 517 I HN 0.272 nan 8.210 nan 0.000 0.417 518 I N 0.429 120.815 120.570 -0.307 0.000 2.179 518 I HA -0.294 3.874 4.170 -0.004 0.000 0.242 518 I C 2.437 178.492 176.117 -0.104 0.000 1.088 518 I CA 1.555 62.728 61.300 -0.212 0.000 1.357 518 I CB -0.419 37.536 38.000 -0.075 0.000 1.051 518 I HN 0.236 nan 8.210 nan 0.000 0.409 519 E N 0.132 120.284 120.200 -0.080 0.000 2.085 519 E HA -0.244 4.104 4.350 -0.004 0.000 0.194 519 E C 2.270 178.840 176.600 -0.050 0.000 0.994 519 E CA 1.623 57.993 56.400 -0.049 0.000 0.801 519 E CB -0.132 29.542 29.700 -0.044 0.000 0.743 519 E HN 0.351 nan 8.360 nan 0.000 0.453 520 S N 0.153 115.811 115.700 -0.070 0.000 2.423 520 S HA -0.098 4.369 4.470 -0.004 0.000 0.231 520 S C 1.782 176.352 174.600 -0.049 0.000 1.014 520 S CA 0.758 58.922 58.200 -0.060 0.000 0.965 520 S CB 0.046 63.202 63.200 -0.074 0.000 0.785 520 S HN 0.114 nan 8.310 nan 0.000 0.495 521 R N 0.985 121.450 120.500 -0.059 0.000 2.210 521 R HA 0.312 4.649 4.340 -0.004 0.000 0.203 521 R C 1.000 177.299 176.300 -0.002 0.000 1.010 521 R CA 0.152 56.238 56.100 -0.023 0.000 1.008 521 R CB -0.584 29.707 30.300 -0.014 0.000 0.923 521 R HN 0.325 nan 8.270 nan 0.000 0.469 522 S N 0.000 115.695 115.700 -0.009 0.000 2.498 522 S HA 0.000 4.468 4.470 -0.004 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 0.002 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517