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 2fhh_1_T DATA FIRST_RESID 301 DATA SEQUENCE TTIVALKYPG GVVMAGDRRS TQGNMISGRD VRKVYITDDY TATGIAGTAA DATA SEQUENCE VAVEFARLYA VELEHYEKLE GVPLTFAGKI NRLAIMVRGN LAAAMQGLLA DATA SEQUENCE LPLLAGYDIH ASDPQSAGRI VSFDAAGGWN IEEEGYQAVG SGSLFAKSSM DATA SEQUENCE KKLYSQVTDG DSGLRVAVEA LYDAADDDSA TGGPDLVRGI FPTAVIIDAD DATA SEQUENCE GAVDVPESRI AELARAIIES RS 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 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.740 174.700 0.067 0.000 1.109 301 T CA 0.000 62.131 62.100 0.052 0.000 1.349 301 T CB 0.000 68.900 68.868 0.053 0.000 0.612 302 T N 2.725 117.319 114.554 0.067 0.000 2.991 302 T HA 0.619 4.969 4.350 0.000 0.000 0.303 302 T C -0.899 173.846 174.700 0.075 0.000 1.015 302 T CA -0.724 61.423 62.100 0.080 0.000 1.007 302 T CB 0.956 69.879 68.868 0.092 0.000 1.034 302 T HN 0.450 nan 8.240 nan 0.000 0.446 303 I N 2.823 123.441 120.570 0.081 0.000 2.474 303 I HA 0.665 4.836 4.170 0.000 0.000 0.294 303 I C -0.445 175.727 176.117 0.092 0.000 1.005 303 I CA -1.035 60.315 61.300 0.083 0.000 1.113 303 I CB 1.841 39.892 38.000 0.086 0.000 1.289 303 I HN 0.384 nan 8.210 nan 0.000 0.436 304 V N 4.884 124.856 119.914 0.096 0.000 2.789 304 V HA 0.879 4.999 4.120 0.000 0.000 0.311 304 V C -0.710 175.452 176.094 0.113 0.000 1.073 304 V CA -0.379 61.985 62.300 0.107 0.000 0.921 304 V CB 2.182 34.070 31.823 0.108 0.000 1.009 304 V HN 0.916 nan 8.190 nan 0.000 0.426 305 A N 6.239 129.132 122.820 0.121 0.000 2.374 305 A HA 0.898 5.218 4.320 0.000 0.000 0.305 305 A C -1.580 176.088 177.584 0.139 0.000 1.053 305 A CA -0.502 51.613 52.037 0.130 0.000 0.726 305 A CB 1.405 20.480 19.000 0.125 0.000 1.229 305 A HN 0.773 nan 8.150 nan 0.000 0.431 306 L N 1.460 122.784 121.223 0.168 0.000 2.362 306 L HA 0.573 4.913 4.340 0.000 0.000 0.271 306 L C -0.056 176.962 176.870 0.247 0.000 1.002 306 L CA -0.666 54.298 54.840 0.206 0.000 0.818 306 L CB 2.373 44.582 42.059 0.251 0.000 1.298 306 L HN 0.785 nan 8.230 nan 0.000 0.420 307 K N 2.668 123.218 120.400 0.249 0.000 2.235 307 K HA 0.473 4.793 4.320 0.000 0.000 0.266 307 K C -1.447 175.355 176.600 0.337 0.000 0.980 307 K CA -0.466 55.942 56.287 0.203 0.000 0.849 307 K CB 1.033 33.611 32.500 0.130 0.000 1.098 307 K HN 0.441 nan 8.250 nan 0.000 0.445 308 Y N 1.843 122.248 120.300 0.176 0.000 2.602 308 Y HA 0.522 5.072 4.550 0.000 0.000 0.342 308 Y C -2.186 173.775 175.900 0.101 0.000 1.029 308 Y CA -2.781 55.398 58.100 0.132 0.000 1.080 308 Y CB 0.696 39.218 38.460 0.104 0.000 1.284 308 Y HN 0.438 nan 8.280 nan 0.000 0.485 309 P HA -0.233 nan 4.420 nan 0.000 0.218 309 P C 1.624 178.931 177.300 0.011 0.000 1.165 309 P CA 3.254 66.412 63.100 0.096 0.000 0.922 309 P CB -0.243 31.552 31.700 0.159 0.000 0.794 310 G N -1.869 106.978 108.800 0.079 0.000 2.421 310 G HA2 0.136 4.096 3.960 0.000 0.000 0.216 310 G HA3 0.136 4.096 3.960 0.000 0.000 0.216 310 G C 0.919 175.710 174.900 -0.181 0.000 1.171 310 G CA 1.309 46.435 45.100 0.044 0.000 0.775 310 G HN 0.611 nan 8.290 nan 0.000 0.543 311 G N -1.554 106.694 108.800 -0.921 0.000 2.818 311 G HA2 0.491 4.451 3.960 0.000 0.000 0.109 311 G HA3 0.491 4.451 3.960 0.000 0.000 0.109 311 G C -1.288 173.210 174.900 -0.670 0.000 1.206 311 G CA 0.446 45.272 45.100 -0.457 0.000 1.243 311 G HN 1.070 nan 8.290 nan 0.000 0.609 312 V N -1.881 117.922 119.914 -0.186 0.000 3.007 312 V HA 0.879 4.999 4.120 0.000 0.000 0.311 312 V C -0.936 175.348 176.094 0.317 0.000 1.120 312 V CA -1.007 61.346 62.300 0.089 0.000 0.980 312 V CB 1.363 33.244 31.823 0.097 0.000 1.033 312 V HN 1.250 nan 8.190 nan 0.000 0.429 313 V N 4.887 125.001 119.914 0.334 0.000 2.604 313 V HA 0.774 4.894 4.120 0.000 0.000 0.305 313 V C -0.594 175.607 176.094 0.177 0.000 1.043 313 V CA -0.569 61.879 62.300 0.247 0.000 0.888 313 V CB 1.752 33.704 31.823 0.214 0.000 0.995 313 V HN 1.104 nan 8.190 nan 0.000 0.429 314 M N 6.359 126.043 119.600 0.141 0.000 2.326 314 M HA 0.866 5.347 4.480 0.000 0.000 0.306 314 M C -0.987 175.370 176.300 0.095 0.000 1.054 314 M CA -0.441 54.932 55.300 0.121 0.000 0.922 314 M CB 1.852 34.527 32.600 0.124 0.000 1.632 314 M HN 0.859 nan 8.290 nan 0.000 0.436 315 A N 3.054 125.927 122.820 0.089 0.000 2.455 315 A HA 0.921 5.242 4.320 0.000 0.000 0.300 315 A C -0.904 176.722 177.584 0.070 0.000 1.040 315 A CA -0.466 51.614 52.037 0.072 0.000 0.697 315 A CB 1.778 20.823 19.000 0.076 0.000 1.265 315 A HN 0.945 nan 8.150 nan 0.000 0.407 316 G N 0.897 109.728 108.800 0.053 0.000 2.659 316 G HA2 0.564 4.525 3.960 0.000 0.000 0.296 316 G HA3 0.564 4.525 3.960 0.000 0.000 0.296 316 G C -0.692 174.233 174.900 0.041 0.000 1.369 316 G CA -0.096 45.034 45.100 0.050 0.000 0.937 316 G HN 1.035 nan 8.290 nan 0.000 0.485 317 D N -0.894 119.531 120.400 0.042 0.000 2.314 317 D HA 0.220 4.860 4.640 0.000 0.000 0.252 317 D C 0.882 177.190 176.300 0.014 0.000 1.295 317 D CA -0.325 53.694 54.000 0.032 0.000 0.995 317 D CB 0.650 41.465 40.800 0.026 0.000 1.125 317 D HN 0.355 nan 8.370 nan 0.000 0.537 318 R N -1.186 119.316 120.500 0.003 0.000 2.572 318 R HA 0.249 4.589 4.340 0.000 0.000 0.370 318 R C 0.124 176.418 176.300 -0.010 0.000 1.005 318 R CA -0.667 55.429 56.100 -0.007 0.000 1.146 318 R CB -0.402 29.890 30.300 -0.014 0.000 1.390 318 R HN 0.271 nan 8.270 nan 0.000 0.553 319 R N 2.252 122.747 120.500 -0.008 0.000 2.543 319 R HA 0.165 4.505 4.340 0.000 0.000 0.277 319 R C -0.501 175.799 176.300 0.000 0.000 1.074 319 R CA 0.271 56.365 56.100 -0.010 0.000 1.076 319 R CB 0.773 31.066 30.300 -0.012 0.000 0.993 319 R HN 0.142 nan 8.270 nan 0.000 0.459 320 S N 2.240 117.940 115.700 -0.001 0.000 2.672 320 S HA 0.394 4.864 4.470 0.000 0.000 0.291 320 S C -0.909 173.692 174.600 0.001 0.000 1.145 320 S CA -0.526 57.677 58.200 0.005 0.000 1.013 320 S CB 1.490 64.694 63.200 0.007 0.000 1.017 320 S HN 0.705 nan 8.310 nan 0.000 0.487 321 T N 1.972 116.528 114.554 0.004 0.000 2.932 321 T HA 0.604 4.954 4.350 0.000 0.000 0.289 321 T C -1.196 173.506 174.700 0.003 0.000 1.039 321 T CA -0.430 61.671 62.100 0.001 0.000 1.024 321 T CB 1.848 70.717 68.868 0.001 0.000 1.090 321 T HN 0.794 nan 8.240 nan 0.000 0.496 322 Q N 2.219 122.019 119.800 0.000 0.000 2.589 322 Q HA 0.500 4.840 4.340 0.000 0.000 0.245 322 Q C 0.271 176.271 176.000 0.000 0.000 0.931 322 Q CA 0.090 55.893 55.803 0.001 0.000 0.730 322 Q CB 0.433 29.170 28.738 -0.001 0.000 1.315 322 Q HN 1.363 nan 8.270 nan 0.000 0.469 323 G N 3.628 112.429 108.800 0.002 0.000 2.498 323 G HA2 -0.333 3.628 3.960 0.000 0.000 0.251 323 G HA3 -0.333 3.628 3.960 0.000 0.000 0.251 323 G C -0.218 174.682 174.900 0.001 0.000 1.170 323 G CA 0.041 45.142 45.100 0.002 0.000 0.944 323 G HN 0.861 nan 8.290 nan 0.000 0.567 324 N N 0.051 118.751 118.700 -0.001 0.000 2.671 324 N HA 0.425 5.165 4.740 0.000 0.000 0.303 324 N C 0.066 175.572 175.510 -0.007 0.000 1.351 324 N CA -0.195 52.853 53.050 -0.004 0.000 0.991 324 N CB 0.617 39.102 38.487 -0.004 0.000 1.307 324 N HN 0.517 nan 8.380 nan 0.000 0.512 325 M N 1.810 121.407 119.600 -0.006 0.000 2.151 325 M HA 0.354 4.834 4.480 0.000 0.000 0.290 325 M C -1.317 174.978 176.300 -0.009 0.000 0.965 325 M CA -0.775 54.521 55.300 -0.008 0.000 0.930 325 M CB 1.895 34.491 32.600 -0.006 0.000 1.560 325 M HN 0.057 nan 8.290 nan 0.000 0.438 326 I N 3.305 123.868 120.570 -0.012 0.000 2.598 326 I HA -0.013 4.158 4.170 0.000 0.000 0.284 326 I C 1.055 177.165 176.117 -0.011 0.000 1.140 326 I CA 0.687 61.978 61.300 -0.014 0.000 1.420 326 I CB 0.901 38.890 38.000 -0.020 0.000 1.387 326 I HN 0.747 nan 8.210 nan 0.000 0.553 327 S N 2.973 118.667 115.700 -0.009 0.000 2.847 327 S HA 0.542 5.012 4.470 0.000 0.000 0.254 327 S C 0.220 174.816 174.600 -0.006 0.000 1.039 327 S CA -0.022 58.173 58.200 -0.007 0.000 1.113 327 S CB 0.299 63.497 63.200 -0.004 0.000 1.092 327 S HN 0.840 nan 8.310 nan 0.000 0.620 328 G N 1.320 110.115 108.800 -0.009 0.000 2.755 328 G HA2 0.546 4.506 3.960 0.000 0.000 0.297 328 G HA3 0.546 4.506 3.960 0.000 0.000 0.297 328 G C -0.270 174.621 174.900 -0.016 0.000 1.441 328 G CA -1.027 44.068 45.100 -0.008 0.000 0.964 328 G HN 0.203 nan 8.290 nan 0.000 0.540 329 R N 0.305 120.793 120.500 -0.020 0.000 2.541 329 R HA 0.260 4.600 4.340 0.000 0.000 0.332 329 R C -0.399 175.880 176.300 -0.034 0.000 0.951 329 R CA 0.078 56.159 56.100 -0.032 0.000 1.136 329 R CB 0.930 31.206 30.300 -0.040 0.000 1.449 329 R HN 0.481 nan 8.270 nan 0.000 0.531 330 D N 0.483 120.870 120.400 -0.021 0.000 2.822 330 D HA 0.054 4.694 4.640 0.000 0.000 0.327 330 D C -0.256 176.037 176.300 -0.012 0.000 1.577 330 D CA -0.341 53.648 54.000 -0.018 0.000 0.785 330 D CB 0.014 40.805 40.800 -0.015 0.000 1.199 330 D HN -0.126 nan 8.370 nan 0.000 0.443 331 V N 1.178 121.086 119.914 -0.010 0.000 2.637 331 V HA 0.184 4.305 4.120 0.000 0.000 0.296 331 V C 0.994 177.067 176.094 -0.034 0.000 1.046 331 V CA -0.193 62.102 62.300 -0.008 0.000 1.066 331 V CB 0.588 32.415 31.823 0.006 0.000 0.968 331 V HN 0.091 nan 8.190 nan 0.000 0.483 332 R N 4.212 124.673 120.500 -0.065 0.000 2.296 332 R HA 0.262 4.602 4.340 0.000 0.000 0.327 332 R C 0.541 176.661 176.300 -0.300 0.000 1.137 332 R CA -0.299 55.701 56.100 -0.167 0.000 1.020 332 R CB 0.507 30.694 30.300 -0.189 0.000 1.110 332 R HN 0.654 nan 8.270 nan 0.000 0.499 333 K N 0.812 121.094 120.400 -0.196 0.000 2.426 333 K HA 0.099 4.419 4.320 0.000 0.000 0.193 333 K C 0.243 176.731 176.600 -0.187 0.000 1.028 333 K CA 0.383 56.593 56.287 -0.128 0.000 1.047 333 K CB 0.718 33.213 32.500 -0.008 0.000 0.821 333 K HN 0.162 nan 8.250 nan 0.000 0.513 334 V N 1.678 121.400 119.914 -0.321 0.000 2.487 334 V HA 0.305 4.425 4.120 0.000 0.000 0.298 334 V C -1.179 174.734 176.094 -0.301 0.000 1.028 334 V CA -0.868 61.326 62.300 -0.176 0.000 0.860 334 V CB 0.880 32.676 31.823 -0.045 0.000 0.991 334 V HN 0.039 nan 8.190 nan 0.000 0.427 335 Y N 3.819 124.160 120.300 0.068 0.000 2.485 335 Y HA 0.589 5.139 4.550 0.001 0.000 0.345 335 Y C 0.238 176.176 175.900 0.062 0.000 0.998 335 Y CA -0.893 57.245 58.100 0.062 0.000 1.059 335 Y CB 1.971 40.473 38.460 0.070 0.000 1.234 335 Y HN 0.438 nan 8.280 nan 0.000 0.461 336 I N 3.148 123.839 120.570 0.202 0.000 2.278 336 I HA 0.055 4.225 4.170 0.000 0.000 0.296 336 I C 0.590 176.770 176.117 0.105 0.000 1.121 336 I CA 0.091 61.464 61.300 0.122 0.000 1.267 336 I CB 0.588 38.626 38.000 0.064 0.000 1.447 336 I HN 0.850 nan 8.210 nan 0.000 0.509 337 T N 2.693 117.307 114.554 0.099 0.000 2.737 337 T HA -0.072 4.278 4.350 0.000 0.000 0.265 337 T C 0.431 175.102 174.700 -0.048 0.000 1.038 337 T CA 0.960 63.069 62.100 0.015 0.000 1.144 337 T CB -0.210 68.650 68.868 -0.014 0.000 0.866 337 T HN 0.733 nan 8.240 nan 0.000 0.434 338 D N -0.413 119.978 120.400 -0.015 0.000 2.895 338 D HA 0.241 4.881 4.640 0.000 0.000 0.320 338 D C -0.041 176.246 176.300 -0.021 0.000 1.249 338 D CA -0.686 53.304 54.000 -0.017 0.000 0.997 338 D CB -0.037 40.754 40.800 -0.015 0.000 1.430 338 D HN -0.261 nan 8.370 nan 0.000 0.558 339 D N -1.488 118.878 120.400 -0.056 0.000 2.190 339 D HA -0.118 4.523 4.640 0.000 0.000 0.200 339 D C 0.409 176.430 176.300 -0.464 0.000 0.992 339 D CA 1.503 55.354 54.000 -0.249 0.000 0.854 339 D CB -0.114 40.520 40.800 -0.276 0.000 0.936 339 D HN 0.389 nan 8.370 nan 0.000 0.462 340 Y N -1.114 119.222 120.300 0.060 0.000 2.641 340 Y HA 0.261 4.812 4.550 0.000 0.000 0.248 340 Y C -0.070 175.916 175.900 0.144 0.000 1.170 340 Y CA -0.217 57.943 58.100 0.099 0.000 1.201 340 Y CB 0.907 39.438 38.460 0.119 0.000 1.232 340 Y HN -0.265 nan 8.280 nan 0.000 0.537 341 T N 0.283 114.963 114.554 0.210 0.000 2.881 341 T HA 0.796 5.147 4.350 0.000 0.000 0.290 341 T C -0.469 174.333 174.700 0.170 0.000 1.000 341 T CA -0.769 61.467 62.100 0.226 0.000 0.978 341 T CB 1.912 70.921 68.868 0.235 0.000 0.997 341 T HN 0.104 nan 8.240 nan 0.000 0.443 342 A N 1.945 124.880 122.820 0.191 0.000 2.330 342 A HA 0.853 5.173 4.320 0.000 0.000 0.327 342 A C -0.019 177.686 177.584 0.203 0.000 1.155 342 A CA -0.824 51.319 52.037 0.177 0.000 0.803 342 A CB 1.529 20.619 19.000 0.150 0.000 1.208 342 A HN 0.756 nan 8.150 nan 0.000 0.477 343 T N 1.212 115.898 114.554 0.220 0.000 2.840 343 T HA 0.628 4.978 4.350 0.000 0.000 0.287 343 T C 0.075 174.912 174.700 0.228 0.000 0.991 343 T CA 0.210 62.432 62.100 0.205 0.000 0.964 343 T CB 0.765 69.758 68.868 0.209 0.000 0.954 343 T HN 1.240 nan 8.240 nan 0.000 0.438 344 G N 3.420 112.319 108.800 0.165 0.000 2.417 344 G HA2 0.711 4.671 3.960 0.000 0.000 0.334 344 G HA3 0.711 4.671 3.960 0.000 0.000 0.334 344 G C -0.987 173.998 174.900 0.142 0.000 1.150 344 G CA -0.884 44.311 45.100 0.158 0.000 0.923 344 G HN 0.873 nan 8.290 nan 0.000 0.485 345 I N -0.980 119.689 120.570 0.165 0.000 2.571 345 I HA 0.793 4.964 4.170 0.000 0.000 0.289 345 I C -0.094 176.108 176.117 0.141 0.000 1.115 345 I CA -1.559 59.838 61.300 0.162 0.000 1.045 345 I CB 1.732 39.874 38.000 0.236 0.000 1.238 345 I HN 0.686 nan 8.210 nan 0.000 0.424 346 A N 3.420 126.312 122.820 0.121 0.000 2.384 346 A HA 1.066 5.386 4.320 0.000 0.000 0.312 346 A C 0.489 178.129 177.584 0.093 0.000 1.113 346 A CA -0.077 52.018 52.037 0.098 0.000 0.779 346 A CB 0.961 20.012 19.000 0.084 0.000 1.307 346 A HN 2.222 nan 8.150 nan 0.000 0.436 347 G N -0.385 108.457 108.800 0.070 0.000 2.709 347 G HA2 -0.048 3.912 3.960 0.000 0.000 0.228 347 G HA3 -0.048 3.912 3.960 0.000 0.000 0.228 347 G C 0.104 175.026 174.900 0.037 0.000 1.215 347 G CA -0.021 45.112 45.100 0.054 0.000 1.003 347 G HN 1.438 nan 8.290 nan 0.000 0.584 348 T N 2.421 116.987 114.554 0.019 0.000 2.751 348 T HA 0.505 4.856 4.350 0.000 0.000 0.290 348 T C 1.740 176.432 174.700 -0.015 0.000 0.919 348 T CA 1.089 63.185 62.100 -0.007 0.000 1.136 348 T CB 1.025 69.874 68.868 -0.031 0.000 0.875 348 T HN 1.575 nan 8.240 nan 0.000 0.532 349 A N 4.572 127.391 122.820 -0.000 0.000 1.881 349 A HA -0.157 4.163 4.320 0.000 0.000 0.219 349 A C 2.603 180.176 177.584 -0.018 0.000 1.215 349 A CA 2.199 54.241 52.037 0.008 0.000 0.648 349 A CB -1.251 17.757 19.000 0.012 0.000 0.832 349 A HN 0.933 nan 8.150 nan 0.000 0.455 350 A N -0.999 121.797 122.820 -0.041 0.000 1.917 350 A HA -0.059 4.261 4.320 0.000 0.000 0.219 350 A C 2.271 179.781 177.584 -0.123 0.000 1.182 350 A CA 2.243 54.241 52.037 -0.064 0.000 0.633 350 A CB -1.027 17.934 19.000 -0.065 0.000 0.819 350 A HN 0.547 nan 8.150 nan 0.000 0.448 351 V N -0.384 119.423 119.914 -0.180 0.000 2.283 351 V HA -0.165 3.956 4.120 0.000 0.000 0.243 351 V C 3.038 178.903 176.094 -0.382 0.000 1.039 351 V CA 1.722 63.797 62.300 -0.376 0.000 1.016 351 V CB -1.521 30.039 31.823 -0.439 0.000 0.650 351 V HN 0.626 nan 8.190 nan 0.000 0.449 352 A N 0.274 123.011 122.820 -0.139 0.000 1.884 352 A HA -0.240 4.080 4.320 0.000 0.000 0.219 352 A C 2.426 180.038 177.584 0.047 0.000 1.197 352 A CA 2.643 54.714 52.037 0.058 0.000 0.637 352 A CB -1.040 18.030 19.000 0.117 0.000 0.827 352 A HN 0.322 nan 8.150 nan 0.000 0.450 353 V N -0.020 119.904 119.914 0.017 0.000 2.287 353 V HA -0.282 3.838 4.120 0.000 0.000 0.248 353 V C 2.596 178.621 176.094 -0.115 0.000 1.053 353 V CA 2.419 64.709 62.300 -0.017 0.000 1.027 353 V CB -0.696 31.147 31.823 0.033 0.000 0.646 353 V HN 0.753 nan 8.190 nan 0.000 0.447 354 E N -0.696 119.436 120.200 -0.115 0.000 2.106 354 E HA -0.184 4.166 4.350 0.000 0.000 0.192 354 E C 2.214 178.788 176.600 -0.043 0.000 0.984 354 E CA 1.053 57.384 56.400 -0.114 0.000 0.806 354 E CB -0.082 29.524 29.700 -0.156 0.000 0.750 354 E HN 0.488 nan 8.360 nan 0.000 0.458 355 F N 1.322 121.211 119.950 -0.102 0.000 2.025 355 F HA -0.246 4.281 4.527 0.000 0.000 0.297 355 F C 2.553 178.283 175.800 -0.117 0.000 1.132 355 F CA 1.302 59.234 58.000 -0.114 0.000 1.191 355 F CB -1.421 37.498 39.000 -0.134 0.000 0.963 355 F HN 0.093 nan 8.300 nan 0.000 0.481 356 A N -0.167 122.658 122.820 0.008 0.000 1.859 356 A HA -0.283 4.038 4.320 0.000 0.000 0.217 356 A C 2.439 179.919 177.584 -0.173 0.000 1.198 356 A CA 2.224 54.133 52.037 -0.212 0.000 0.629 356 A CB -1.059 17.381 19.000 -0.932 0.000 0.830 356 A HN 0.335 nan 8.150 nan 0.000 0.446 357 R N -1.214 119.149 120.500 -0.228 0.000 2.094 357 R HA -0.192 4.148 4.340 0.000 0.000 0.239 357 R C 2.110 178.380 176.300 -0.049 0.000 1.137 357 R CA 1.961 57.979 56.100 -0.136 0.000 0.943 357 R CB -0.489 29.744 30.300 -0.110 0.000 0.850 357 R HN 0.442 nan 8.270 nan 0.000 0.433 358 L N 0.068 121.290 121.223 -0.002 0.000 2.027 358 L HA -0.191 4.150 4.340 0.000 0.000 0.206 358 L C 2.083 178.997 176.870 0.073 0.000 1.074 358 L CA 1.728 56.588 54.840 0.034 0.000 0.745 358 L CB -1.186 40.912 42.059 0.064 0.000 0.898 358 L HN 0.228 nan 8.230 nan 0.000 0.433 359 Y N 0.453 120.725 120.300 -0.047 0.000 2.128 359 Y HA -0.270 4.281 4.550 0.000 0.000 0.284 359 Y C 2.415 178.285 175.900 -0.049 0.000 1.154 359 Y CA 1.764 59.824 58.100 -0.067 0.000 1.149 359 Y CB -0.859 37.532 38.460 -0.114 0.000 0.976 359 Y HN 0.230 nan 8.280 nan 0.000 0.505 360 A N -0.571 122.154 122.820 -0.158 0.000 1.908 360 A HA -0.185 4.135 4.320 0.000 0.000 0.218 360 A C 2.424 179.932 177.584 -0.127 0.000 1.181 360 A CA 2.287 54.204 52.037 -0.201 0.000 0.627 360 A CB -1.381 17.560 19.000 -0.098 0.000 0.818 360 A HN 0.345 nan 8.150 nan 0.000 0.445 361 V N -0.158 119.717 119.914 -0.066 0.000 2.295 361 V HA -0.286 3.835 4.120 0.000 0.000 0.246 361 V C 2.491 178.584 176.094 -0.002 0.000 1.049 361 V CA 2.299 64.580 62.300 -0.031 0.000 1.024 361 V CB -0.793 31.008 31.823 -0.037 0.000 0.648 361 V HN 0.688 nan 8.190 nan 0.000 0.447 362 E N -0.001 120.192 120.200 -0.013 0.000 2.049 362 E HA -0.235 4.115 4.350 0.000 0.000 0.198 362 E C 2.255 178.889 176.600 0.057 0.000 1.007 362 E CA 1.767 58.194 56.400 0.046 0.000 0.809 362 E CB -0.166 29.569 29.700 0.058 0.000 0.749 362 E HN 0.532 nan 8.360 nan 0.000 0.450 363 L N 0.433 121.595 121.223 -0.101 0.000 1.971 363 L HA -0.239 4.101 4.340 0.000 0.000 0.215 363 L C 2.750 179.631 176.870 0.020 0.000 1.072 363 L CA 1.757 56.534 54.840 -0.104 0.000 0.758 363 L CB -0.680 41.215 42.059 -0.274 0.000 0.889 363 L HN 0.264 nan 8.230 nan 0.000 0.433 364 E N -0.784 119.419 120.200 0.005 0.000 2.160 364 E HA -0.288 4.062 4.350 0.000 0.000 0.195 364 E C 2.206 178.861 176.600 0.092 0.000 0.991 364 E CA 1.073 57.498 56.400 0.041 0.000 0.810 364 E CB -0.072 29.640 29.700 0.021 0.000 0.742 364 E HN 0.494 nan 8.360 nan 0.000 0.466 365 H N -0.942 118.138 119.070 0.017 0.000 2.353 365 H HA -0.187 4.369 4.556 0.000 0.000 0.300 365 H C 1.929 177.285 175.328 0.047 0.000 1.090 365 H CA 1.748 57.811 56.048 0.025 0.000 1.327 365 H CB -0.110 29.667 29.762 0.026 0.000 1.383 365 H HN 0.304 nan 8.280 nan 0.000 0.508 366 Y N 1.658 121.930 120.300 -0.047 0.000 2.145 366 Y HA -0.222 4.328 4.550 0.001 0.000 0.286 366 Y C 2.808 178.652 175.900 -0.094 0.000 1.145 366 Y CA 2.152 60.193 58.100 -0.098 0.000 1.148 366 Y CB -0.263 38.175 38.460 -0.036 0.000 0.981 366 Y HN 0.341 nan 8.280 nan 0.000 0.507 367 E N 0.290 120.559 120.200 0.115 0.000 2.023 367 E HA -0.273 4.077 4.350 0.000 0.000 0.196 367 E C 2.128 178.689 176.600 -0.065 0.000 1.003 367 E CA 1.897 58.326 56.400 0.047 0.000 0.809 367 E CB -0.187 29.555 29.700 0.070 0.000 0.755 367 E HN 0.421 nan 8.360 nan 0.000 0.449 368 K N -0.061 120.299 120.400 -0.067 0.000 2.152 368 K HA -0.159 4.161 4.320 0.000 0.000 0.206 368 K C 2.223 178.730 176.600 -0.155 0.000 1.048 368 K CA 1.165 57.400 56.287 -0.086 0.000 0.933 368 K CB -0.064 32.404 32.500 -0.052 0.000 0.721 368 K HN 0.271 nan 8.250 nan 0.000 0.447 369 L N 0.448 121.511 121.223 -0.267 0.000 2.084 369 L HA -0.099 4.242 4.340 0.000 0.000 0.202 369 L C 2.014 178.703 176.870 -0.303 0.000 1.074 369 L CA 0.850 55.504 54.840 -0.311 0.000 0.757 369 L CB -0.054 41.746 42.059 -0.433 0.000 0.918 369 L HN 0.063 nan 8.230 nan 0.000 0.444 370 E N -0.260 119.675 120.200 -0.441 0.000 2.442 370 E HA 0.062 4.412 4.350 0.000 0.000 0.195 370 E C 1.516 178.003 176.600 -0.187 0.000 1.030 370 E CA 0.841 57.014 56.400 -0.379 0.000 0.869 370 E CB 0.361 29.669 29.700 -0.654 0.000 0.857 370 E HN 0.491 nan 8.360 nan 0.000 0.505 371 G N 0.446 109.160 108.800 -0.143 0.000 2.175 371 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 371 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 371 G C 0.197 175.095 174.900 -0.004 0.000 0.982 371 G CA 0.344 45.409 45.100 -0.057 0.000 0.641 371 G HN 0.160 nan 8.290 nan 0.000 0.527 372 V N 1.812 121.742 119.914 0.026 0.000 2.808 372 V HA 0.591 4.712 4.120 0.000 0.000 0.308 372 V C -2.044 174.155 176.094 0.175 0.000 1.099 372 V CA -1.449 60.907 62.300 0.094 0.000 0.920 372 V CB 2.592 34.482 31.823 0.112 0.000 1.014 372 V HN 0.136 nan 8.190 nan 0.000 0.425 373 P HA 0.184 nan 4.420 nan 0.000 0.270 373 P C -0.369 176.989 177.300 0.097 0.000 1.223 373 P CA -0.137 63.040 63.100 0.129 0.000 0.785 373 P CB 0.878 32.621 31.700 0.070 0.000 0.923 374 L N 0.937 122.144 121.223 -0.027 0.000 2.473 374 L HA 0.098 4.438 4.340 0.000 0.000 0.268 374 L C 1.321 178.133 176.870 -0.096 0.000 1.215 374 L CA 0.036 54.754 54.840 -0.204 0.000 0.823 374 L CB -0.389 41.431 42.059 -0.399 0.000 1.099 374 L HN 0.392 nan 8.230 nan 0.000 0.483 375 T N 0.634 115.137 114.554 -0.085 0.000 2.856 375 T HA -0.113 4.238 4.350 0.000 0.000 0.329 375 T C 0.852 175.540 174.700 -0.021 0.000 1.094 375 T CA -0.074 62.013 62.100 -0.022 0.000 1.112 375 T CB 0.261 69.123 68.868 -0.009 0.000 1.009 375 T HN 0.419 nan 8.240 nan 0.000 0.550 376 F N 1.677 121.568 119.950 -0.099 0.000 2.134 376 F HA -0.056 4.471 4.527 0.000 0.000 0.299 376 F C 2.388 178.113 175.800 -0.124 0.000 1.097 376 F CA 1.523 59.466 58.000 -0.096 0.000 1.264 376 F CB -0.873 38.074 39.000 -0.088 0.000 1.001 376 F HN 0.683 nan 8.300 nan 0.000 0.479 377 A N 0.273 123.041 122.820 -0.086 0.000 1.883 377 A HA -0.123 4.197 4.320 0.000 0.000 0.217 377 A C 2.560 179.969 177.584 -0.291 0.000 1.186 377 A CA 1.914 53.828 52.037 -0.205 0.000 0.624 377 A CB -1.817 17.149 19.000 -0.058 0.000 0.822 377 A HN 0.501 nan 8.150 nan 0.000 0.444 378 G N -0.130 108.543 108.800 -0.211 0.000 2.514 378 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 378 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 378 G C 1.655 176.398 174.900 -0.261 0.000 1.198 378 G CA 1.248 46.210 45.100 -0.231 0.000 0.780 378 G HN 0.604 nan 8.290 nan 0.000 0.565 379 K N 0.084 120.316 120.400 -0.280 0.000 2.044 379 K HA -0.087 4.233 4.320 0.000 0.000 0.210 379 K C 2.492 178.943 176.600 -0.249 0.000 1.049 379 K CA 1.337 57.493 56.287 -0.218 0.000 0.927 379 K CB -0.362 32.001 32.500 -0.228 0.000 0.713 379 K HN 0.379 nan 8.250 nan 0.000 0.443 380 I N 1.525 121.780 120.570 -0.525 0.000 2.127 380 I HA -0.331 3.839 4.170 0.000 0.000 0.241 380 I C 2.333 178.164 176.117 -0.476 0.000 1.075 380 I CA 1.309 62.266 61.300 -0.572 0.000 1.334 380 I CB -0.474 36.906 38.000 -1.033 0.000 1.040 380 I HN 0.197 nan 8.210 nan 0.000 0.405 381 N N 0.713 119.131 118.700 -0.469 0.000 2.069 381 N HA -0.193 4.548 4.740 0.000 0.000 0.191 381 N C 1.947 177.374 175.510 -0.138 0.000 1.031 381 N CA 1.407 54.293 53.050 -0.274 0.000 0.852 381 N CB -0.007 38.380 38.487 -0.167 0.000 1.018 381 N HN 0.041 nan 8.380 nan 0.000 0.423 382 R N 0.717 121.147 120.500 -0.117 0.000 2.094 382 R HA -0.096 4.244 4.340 0.000 0.000 0.239 382 R C 2.249 178.470 176.300 -0.130 0.000 1.137 382 R CA 0.784 56.855 56.100 -0.048 0.000 0.943 382 R CB -1.486 28.843 30.300 0.048 0.000 0.850 382 R HN 0.389 nan 8.270 nan 0.000 0.433 383 L N 0.303 121.348 121.223 -0.297 0.000 2.042 383 L HA -0.188 4.152 4.340 0.000 0.000 0.210 383 L C 2.209 178.778 176.870 -0.501 0.000 1.076 383 L CA 1.691 56.081 54.840 -0.750 0.000 0.749 383 L CB -0.447 40.866 42.059 -1.243 0.000 0.893 383 L HN 0.226 nan 8.230 nan 0.000 0.432 384 A N 0.214 122.981 122.820 -0.089 0.000 1.883 384 A HA -0.258 4.062 4.320 0.000 0.000 0.217 384 A C 2.098 179.696 177.584 0.023 0.000 1.186 384 A CA 2.026 54.163 52.037 0.166 0.000 0.624 384 A CB -0.815 18.369 19.000 0.306 0.000 0.822 384 A HN 0.484 nan 8.150 nan 0.000 0.444 385 I N -1.166 119.398 120.570 -0.011 0.000 2.127 385 I HA -0.351 3.819 4.170 0.000 0.000 0.241 385 I C 2.734 178.835 176.117 -0.026 0.000 1.075 385 I CA 2.096 63.396 61.300 0.001 0.000 1.334 385 I CB -0.280 37.722 38.000 0.004 0.000 1.040 385 I HN 0.477 nan 8.210 nan 0.000 0.405 386 M N 0.323 119.869 119.600 -0.091 0.000 2.088 386 M HA -0.276 4.205 4.480 0.000 0.000 0.256 386 M C 2.301 178.556 176.300 -0.075 0.000 1.071 386 M CA 2.076 57.323 55.300 -0.088 0.000 1.097 386 M CB -0.133 32.334 32.600 -0.222 0.000 1.315 386 M HN 0.066 nan 8.290 nan 0.000 0.406 387 V N -0.008 119.744 119.914 -0.269 0.000 2.392 387 V HA -0.297 3.823 4.120 0.000 0.000 0.249 387 V C 2.395 178.510 176.094 0.036 0.000 1.059 387 V CA 2.287 64.486 62.300 -0.168 0.000 1.051 387 V CB -1.000 30.669 31.823 -0.256 0.000 0.658 387 V HN 0.530 nan 8.190 nan 0.000 0.455 388 R N 0.483 121.003 120.500 0.033 0.000 2.075 388 R HA -0.107 4.233 4.340 0.000 0.000 0.232 388 R C 2.303 178.640 176.300 0.061 0.000 1.126 388 R CA 1.497 57.630 56.100 0.056 0.000 0.963 388 R CB -0.751 29.581 30.300 0.054 0.000 0.858 388 R HN 0.535 nan 8.270 nan 0.000 0.435 389 G N -0.206 108.630 108.800 0.061 0.000 2.564 389 G HA2 -0.289 3.672 3.960 0.000 0.000 0.217 389 G HA3 -0.289 3.672 3.960 0.000 0.000 0.217 389 G C 1.002 175.952 174.900 0.083 0.000 1.120 389 G CA 0.971 46.111 45.100 0.066 0.000 0.752 389 G HN 0.419 nan 8.290 nan 0.000 0.558 390 N N -0.732 118.038 118.700 0.117 0.000 2.184 390 N HA 0.188 4.928 4.740 0.000 0.000 0.206 390 N C 1.798 177.354 175.510 0.077 0.000 1.151 390 N CA -0.395 52.721 53.050 0.110 0.000 0.878 390 N CB -0.030 38.579 38.487 0.204 0.000 1.014 390 N HN 0.087 nan 8.380 nan 0.000 0.512 391 L N 0.403 121.666 121.223 0.068 0.000 2.043 391 L HA -0.159 4.181 4.340 0.000 0.000 0.212 391 L C 1.932 178.823 176.870 0.034 0.000 1.075 391 L CA 2.021 56.892 54.840 0.051 0.000 0.752 391 L CB -1.019 41.066 42.059 0.044 0.000 0.891 391 L HN 0.280 nan 8.230 nan 0.000 0.432 392 A N -0.054 122.782 122.820 0.027 0.000 1.859 392 A HA -0.254 4.066 4.320 0.000 0.000 0.217 392 A C 2.503 180.094 177.584 0.011 0.000 1.198 392 A CA 2.434 54.481 52.037 0.016 0.000 0.629 392 A CB -1.083 17.925 19.000 0.013 0.000 0.830 392 A HN 0.572 nan 8.150 nan 0.000 0.446 393 A N -0.276 122.548 122.820 0.007 0.000 1.873 393 A HA 0.044 4.364 4.320 0.000 0.000 0.218 393 A C 2.580 180.164 177.584 -0.000 0.000 1.193 393 A CA 2.843 54.876 52.037 -0.006 0.000 0.629 393 A CB -1.333 17.652 19.000 -0.025 0.000 0.826 393 A HN 1.349 nan 8.150 nan 0.000 0.447 394 A N -1.055 121.774 122.820 0.015 0.000 1.903 394 A HA -0.261 4.059 4.320 0.000 0.000 0.219 394 A C 2.165 179.760 177.584 0.018 0.000 1.191 394 A CA 2.402 54.454 52.037 0.025 0.000 0.638 394 A CB -0.572 18.457 19.000 0.048 0.000 0.823 394 A HN 0.452 nan 8.150 nan 0.000 0.451 395 M N -0.997 118.613 119.600 0.017 0.000 2.149 395 M HA -0.187 4.293 4.480 0.000 0.000 0.261 395 M C 2.163 178.468 176.300 0.008 0.000 1.064 395 M CA 1.707 57.015 55.300 0.013 0.000 1.102 395 M CB -1.284 31.323 32.600 0.012 0.000 1.369 395 M HN 0.579 nan 8.290 nan 0.000 0.408 396 Q N -1.847 117.956 119.800 0.004 0.000 2.302 396 Q HA 0.092 4.432 4.340 0.000 0.000 0.202 396 Q C 1.480 177.479 176.000 -0.001 0.000 0.936 396 Q CA 1.024 56.827 55.803 0.000 0.000 0.886 396 Q CB 0.480 29.216 28.738 -0.003 0.000 0.986 396 Q HN 0.703 nan 8.270 nan 0.000 0.487 397 G N -1.066 107.733 108.800 -0.001 0.000 3.617 397 G HA2 -0.126 3.834 3.960 0.000 0.000 0.217 397 G HA3 -0.126 3.834 3.960 0.000 0.000 0.217 397 G C -0.322 174.574 174.900 -0.007 0.000 0.967 397 G CA -0.599 44.499 45.100 -0.002 0.000 0.878 397 G HN 0.058 nan 8.290 nan 0.000 0.439 398 L N 2.796 124.009 121.223 -0.017 0.000 2.650 398 L HA 0.476 4.816 4.340 0.000 0.000 0.239 398 L C 0.509 177.363 176.870 -0.027 0.000 1.412 398 L CA -0.112 54.707 54.840 -0.035 0.000 1.219 398 L CB -0.548 41.477 42.059 -0.057 0.000 1.534 398 L HN 0.398 nan 8.230 nan 0.000 0.430 399 L N 1.299 122.523 121.223 0.001 0.000 2.326 399 L HA 0.738 5.078 4.340 0.000 0.000 0.278 399 L C 0.078 176.978 176.870 0.050 0.000 1.092 399 L CA -0.069 54.791 54.840 0.034 0.000 0.810 399 L CB 1.074 43.157 42.059 0.039 0.000 1.153 399 L HN 0.341 nan 8.230 nan 0.000 0.439 400 A N 5.417 128.310 122.820 0.122 0.000 2.466 400 A HA 0.623 4.943 4.320 0.000 0.000 0.284 400 A C -1.891 175.861 177.584 0.280 0.000 1.049 400 A CA -0.467 51.686 52.037 0.192 0.000 0.760 400 A CB 0.754 19.843 19.000 0.149 0.000 1.274 400 A HN 0.521 nan 8.150 nan 0.000 0.412 401 L N 4.388 125.707 121.223 0.161 0.000 2.272 401 L HA 0.612 4.952 4.340 0.000 0.000 0.289 401 L C -2.200 174.702 176.870 0.054 0.000 1.032 401 L CA -1.825 53.072 54.840 0.096 0.000 0.810 401 L CB 1.135 43.249 42.059 0.092 0.000 1.205 401 L HN 0.454 nan 8.230 nan 0.000 0.422 402 P HA 0.361 nan 4.420 nan 0.000 0.282 402 P C -1.104 176.206 177.300 0.018 0.000 1.259 402 P CA -0.647 62.374 63.100 -0.131 0.000 0.826 402 P CB 1.621 33.013 31.700 -0.514 0.000 1.064 403 L N 2.231 123.494 121.223 0.066 0.000 2.356 403 L HA 0.455 4.795 4.340 0.000 0.000 0.277 403 L C -1.069 175.898 176.870 0.161 0.000 0.996 403 L CA -1.201 53.739 54.840 0.166 0.000 0.822 403 L CB 1.706 43.846 42.059 0.136 0.000 1.256 403 L HN 0.225 nan 8.230 nan 0.000 0.413 404 L N 4.649 126.024 121.223 0.255 0.000 2.295 404 L HA 0.773 5.113 4.340 0.000 0.000 0.285 404 L C -0.404 176.618 176.870 0.253 0.000 1.035 404 L CA -0.017 54.971 54.840 0.247 0.000 0.806 404 L CB 1.557 43.818 42.059 0.337 0.000 1.214 404 L HN 0.648 nan 8.230 nan 0.000 0.426 405 A N 3.235 126.203 122.820 0.247 0.000 2.359 405 A HA 0.920 5.240 4.320 0.000 0.000 0.303 405 A C -0.429 177.317 177.584 0.269 0.000 1.066 405 A CA 0.138 52.315 52.037 0.232 0.000 0.730 405 A CB 1.342 20.451 19.000 0.180 0.000 1.211 405 A HN 0.915 nan 8.150 nan 0.000 0.439 406 G N -0.312 108.636 108.800 0.247 0.000 2.684 406 G HA2 0.531 4.491 3.960 0.000 0.000 0.290 406 G HA3 0.531 4.491 3.960 0.000 0.000 0.290 406 G C -2.025 172.905 174.900 0.050 0.000 1.425 406 G CA -0.469 44.775 45.100 0.239 0.000 0.822 406 G HN 0.905 nan 8.290 nan 0.000 0.482 407 Y N 1.145 121.441 120.300 -0.008 0.000 2.345 407 Y HA 0.454 5.004 4.550 0.000 0.000 0.331 407 Y C -0.526 175.229 175.900 -0.243 0.000 0.959 407 Y CA -0.876 57.162 58.100 -0.103 0.000 1.204 407 Y CB 1.775 40.278 38.460 0.072 0.000 1.135 407 Y HN 0.425 nan 8.280 nan 0.000 0.477 408 D N 7.115 127.126 120.400 -0.649 0.000 2.402 408 D HA 0.052 4.692 4.640 0.000 0.000 0.235 408 D C 1.186 177.213 176.300 -0.454 0.000 1.226 408 D CA -0.030 53.654 54.000 -0.527 0.000 0.918 408 D CB 0.302 40.768 40.800 -0.557 0.000 1.043 408 D HN 0.754 nan 8.370 nan 0.000 0.506 409 I N 0.520 120.904 120.570 -0.310 0.000 3.164 409 I HA -0.111 4.060 4.170 0.000 0.000 0.278 409 I C 0.884 177.026 176.117 0.042 0.000 1.320 409 I CA 0.856 62.062 61.300 -0.156 0.000 1.422 409 I CB -0.459 37.309 38.000 -0.385 0.000 1.066 409 I HN 0.382 nan 8.210 nan 0.000 0.503 410 H N 0.708 119.685 119.070 -0.154 0.000 2.893 410 H HA 0.495 5.051 4.556 0.000 0.000 0.270 410 H C 1.175 176.434 175.328 -0.116 0.000 1.095 410 H CA -0.373 55.614 56.048 -0.102 0.000 1.186 410 H CB 0.659 30.382 29.762 -0.065 0.000 1.562 410 H HN 0.407 nan 8.280 nan 0.000 0.536 411 A N 0.802 123.577 122.820 -0.075 0.000 2.483 411 A HA 0.047 4.367 4.320 0.000 0.000 0.238 411 A C 1.325 178.862 177.584 -0.079 0.000 1.070 411 A CA 0.105 52.070 52.037 -0.121 0.000 0.770 411 A CB 0.425 19.280 19.000 -0.242 0.000 1.008 411 A HN 0.353 nan 8.150 nan 0.000 0.497 412 S N 0.674 116.336 115.700 -0.063 0.000 2.354 412 S HA -0.148 4.322 4.470 0.000 0.000 0.219 412 S C 0.847 175.421 174.600 -0.044 0.000 1.035 412 S CA 1.787 59.960 58.200 -0.045 0.000 1.037 412 S CB -0.324 62.855 63.200 -0.036 0.000 0.956 412 S HN 0.923 nan 8.310 nan 0.000 0.428 413 D N 2.005 122.373 120.400 -0.053 0.000 2.380 413 D HA 0.280 4.920 4.640 0.000 0.000 0.230 413 D C -2.240 174.020 176.300 -0.067 0.000 1.154 413 D CA -2.410 51.563 54.000 -0.044 0.000 0.859 413 D CB 1.221 42.000 40.800 -0.036 0.000 1.045 413 D HN -0.033 nan 8.370 nan 0.000 0.495 414 P HA -0.065 nan 4.420 nan 0.000 0.236 414 P C 0.564 177.887 177.300 0.038 0.000 1.172 414 P CA 0.667 63.769 63.100 0.004 0.000 0.759 414 P CB 0.198 31.951 31.700 0.087 0.000 0.843 415 Q N -1.410 118.389 119.800 -0.002 0.000 2.282 415 Q HA 0.171 4.511 4.340 0.000 0.000 0.206 415 Q C 0.372 176.346 176.000 -0.044 0.000 0.878 415 Q CA 0.329 56.136 55.803 0.008 0.000 0.944 415 Q CB 0.387 29.138 28.738 0.021 0.000 1.100 415 Q HN 0.120 nan 8.270 nan 0.000 0.509 416 S N -0.798 114.843 115.700 -0.099 0.000 2.846 416 S HA 0.252 4.722 4.470 0.000 0.000 0.249 416 S C 0.853 175.309 174.600 -0.240 0.000 1.028 416 S CA -0.017 58.107 58.200 -0.126 0.000 1.043 416 S CB 1.158 64.306 63.200 -0.086 0.000 0.990 416 S HN 0.288 nan 8.310 nan 0.000 0.564 417 A N 1.428 124.010 122.820 -0.397 0.000 2.206 417 A HA 0.447 4.767 4.320 0.000 0.000 0.211 417 A C 1.317 178.477 177.584 -0.708 0.000 1.158 417 A CA 0.289 51.888 52.037 -0.731 0.000 0.761 417 A CB -0.492 17.680 19.000 -1.381 0.000 0.801 417 A HN 0.471 nan 8.150 nan 0.000 0.473 418 G N -0.085 108.478 108.800 -0.394 0.000 2.378 418 G HA2 0.463 4.423 3.960 0.000 0.000 0.255 418 G HA3 0.463 4.423 3.960 0.000 0.000 0.255 418 G C -0.235 174.536 174.900 -0.216 0.000 1.270 418 G CA -0.306 44.659 45.100 -0.225 0.000 0.876 418 G HN 0.352 nan 8.290 nan 0.000 0.521 419 R N 0.816 121.197 120.500 -0.198 0.000 2.686 419 R HA 0.582 4.922 4.340 0.000 0.000 0.286 419 R C -0.582 175.749 176.300 0.053 0.000 0.969 419 R CA -0.576 55.444 56.100 -0.133 0.000 0.898 419 R CB 2.167 32.232 30.300 -0.390 0.000 1.183 419 R HN 0.466 nan 8.270 nan 0.000 0.456 420 I N 3.107 123.728 120.570 0.086 0.000 2.439 420 I HA 0.348 4.518 4.170 0.000 0.000 0.283 420 I C -0.935 175.258 176.117 0.127 0.000 1.023 420 I CA -0.920 60.451 61.300 0.119 0.000 1.100 420 I CB 1.933 39.974 38.000 0.069 0.000 1.238 420 I HN 0.193 nan 8.210 nan 0.000 0.445 421 V N 4.960 124.977 119.914 0.171 0.000 2.357 421 V HA 0.394 4.515 4.120 0.000 0.000 0.284 421 V C 0.311 176.449 176.094 0.074 0.000 1.018 421 V CA -0.595 61.758 62.300 0.087 0.000 0.841 421 V CB 1.415 33.257 31.823 0.033 0.000 0.991 421 V HN 0.822 nan 8.190 nan 0.000 0.437 422 S N 4.290 119.982 115.700 -0.014 0.000 2.616 422 S HA 0.828 5.298 4.470 0.000 0.000 0.277 422 S C -0.904 173.641 174.600 -0.092 0.000 1.234 422 S CA -0.482 57.747 58.200 0.048 0.000 1.028 422 S CB 1.285 64.500 63.200 0.024 0.000 0.988 422 S HN 0.335 nan 8.310 nan 0.000 0.522 423 F N 0.324 120.289 119.950 0.026 0.000 2.579 423 F HA 0.560 5.087 4.527 0.000 0.000 0.324 423 F C 0.008 175.813 175.800 0.009 0.000 1.058 423 F CA -0.788 57.225 58.000 0.022 0.000 0.944 423 F CB 1.943 40.914 39.000 -0.048 0.000 1.245 423 F HN 0.673 nan 8.300 nan 0.000 0.477 424 D N 0.519 121.046 120.400 0.213 0.000 2.362 424 D HA 0.505 5.145 4.640 0.000 0.000 0.247 424 D C 0.532 176.898 176.300 0.110 0.000 1.050 424 D CA -0.397 53.666 54.000 0.105 0.000 0.839 424 D CB 2.056 42.881 40.800 0.042 0.000 1.283 424 D HN 0.578 nan 8.370 nan 0.000 0.477 425 A N 3.174 126.040 122.820 0.078 0.000 2.084 425 A HA -0.032 4.288 4.320 0.000 0.000 0.221 425 A C 1.798 179.423 177.584 0.068 0.000 1.161 425 A CA 2.001 54.083 52.037 0.074 0.000 0.653 425 A CB -0.585 18.450 19.000 0.059 0.000 0.802 425 A HN 0.619 nan 8.150 nan 0.000 0.457 426 A N -2.439 120.416 122.820 0.059 0.000 2.275 426 A HA 0.446 4.767 4.320 0.000 0.000 0.212 426 A C 1.700 179.325 177.584 0.067 0.000 1.201 426 A CA 1.094 53.160 52.037 0.050 0.000 0.843 426 A CB -0.538 18.478 19.000 0.027 0.000 0.873 426 A HN 1.850 nan 8.150 nan 0.000 0.492 427 G N -1.723 107.140 108.800 0.105 0.000 2.159 427 G HA2 -0.008 3.952 3.960 0.000 0.000 0.227 427 G HA3 -0.008 3.952 3.960 0.000 0.000 0.227 427 G C 0.683 175.709 174.900 0.210 0.000 0.986 427 G CA 0.136 45.332 45.100 0.160 0.000 0.651 427 G HN 1.307 nan 8.290 nan 0.000 0.523 428 G N -0.147 108.718 108.800 0.109 0.000 2.572 428 G HA2 0.561 4.521 3.960 0.000 0.000 0.261 428 G HA3 0.561 4.521 3.960 0.000 0.000 0.261 428 G C 0.258 175.161 174.900 0.005 0.000 1.197 428 G CA 0.080 45.170 45.100 -0.016 0.000 0.870 428 G HN 1.223 nan 8.290 nan 0.000 0.548 429 W N 0.063 121.201 121.300 -0.270 0.000 3.372 429 W HA 0.467 5.127 4.660 0.000 0.000 0.315 429 W C -1.398 174.921 176.519 -0.334 0.000 1.223 429 W CA -1.207 55.830 57.345 -0.514 0.000 1.202 429 W CB 0.678 29.610 29.460 -0.881 0.000 1.367 429 W HN 0.486 nan 8.180 nan 0.000 0.531 430 N N 3.421 122.057 118.700 -0.107 0.000 2.461 430 N HA 0.370 5.110 4.740 0.000 0.000 0.284 430 N C -0.736 174.792 175.510 0.029 0.000 1.049 430 N CA -0.691 52.303 53.050 -0.093 0.000 0.889 430 N CB 2.657 41.064 38.487 -0.133 0.000 1.365 430 N HN 0.333 nan 8.380 nan 0.000 0.499 431 I N 1.872 122.522 120.570 0.135 0.000 2.581 431 I HA -0.076 4.094 4.170 0.000 0.000 0.285 431 I C 1.793 177.931 176.117 0.036 0.000 1.129 431 I CA -0.014 61.362 61.300 0.126 0.000 1.397 431 I CB 0.497 38.607 38.000 0.183 0.000 1.399 431 I HN 0.451 nan 8.210 nan 0.000 0.537 432 E N 5.480 125.688 120.200 0.013 0.000 2.058 432 E HA -0.213 4.138 4.350 0.000 0.000 0.194 432 E C 0.729 177.296 176.600 -0.054 0.000 0.997 432 E CA 0.937 57.312 56.400 -0.043 0.000 0.801 432 E CB -0.174 29.488 29.700 -0.063 0.000 0.746 432 E HN 0.800 nan 8.360 nan 0.000 0.450 433 E N 0.384 120.568 120.200 -0.026 0.000 2.131 433 E HA -0.288 4.062 4.350 0.000 0.000 0.166 433 E C 0.233 176.812 176.600 -0.034 0.000 1.514 433 E CA 1.016 57.406 56.400 -0.018 0.000 0.646 433 E CB -1.345 28.351 29.700 -0.007 0.000 1.051 433 E HN 0.379 nan 8.360 nan 0.000 0.315 434 E N -0.274 119.889 120.200 -0.062 0.000 2.614 434 E HA 0.160 4.510 4.350 0.000 0.000 0.192 434 E C 1.154 177.704 176.600 -0.083 0.000 0.930 434 E CA 0.397 56.745 56.400 -0.086 0.000 1.346 434 E CB 0.213 29.773 29.700 -0.234 0.000 1.252 434 E HN 0.664 nan 8.360 nan 0.000 0.647 435 G N 0.753 109.527 108.800 -0.043 0.000 2.336 435 G HA2 -0.321 3.639 3.960 0.000 0.000 0.233 435 G HA3 -0.321 3.639 3.960 0.000 0.000 0.233 435 G C -0.228 174.605 174.900 -0.112 0.000 1.053 435 G CA 0.788 45.877 45.100 -0.018 0.000 0.625 435 G HN 0.361 nan 8.290 nan 0.000 0.511 436 Y N -0.783 119.309 120.300 -0.347 0.000 2.553 436 Y HA 0.898 5.448 4.550 0.000 0.000 0.347 436 Y C -0.583 175.250 175.900 -0.112 0.000 1.019 436 Y CA -1.533 56.424 58.100 -0.239 0.000 1.032 436 Y CB 1.459 39.715 38.460 -0.341 0.000 1.284 436 Y HN 0.427 nan 8.280 nan 0.000 0.466 437 Q N 1.649 121.462 119.800 0.023 0.000 2.522 437 Q HA 0.867 5.207 4.340 0.000 0.000 0.285 437 Q C -2.062 173.982 176.000 0.074 0.000 0.982 437 Q CA -0.255 55.541 55.803 -0.012 0.000 0.805 437 Q CB 2.500 31.224 28.738 -0.023 0.000 1.457 437 Q HN 1.306 nan 8.270 nan 0.000 0.394 438 A N 0.944 123.801 122.820 0.062 0.000 2.556 438 A HA 0.913 5.233 4.320 0.000 0.000 0.294 438 A C -1.384 176.239 177.584 0.065 0.000 1.091 438 A CA -0.075 52.010 52.037 0.079 0.000 0.704 438 A CB 1.517 20.574 19.000 0.094 0.000 1.300 438 A HN 1.179 nan 8.150 nan 0.000 0.406 439 V N -1.646 118.313 119.914 0.074 0.000 2.888 439 V HA 1.014 5.134 4.120 0.000 0.000 0.309 439 V C 0.138 176.274 176.094 0.071 0.000 1.114 439 V CA -0.019 62.322 62.300 0.069 0.000 0.940 439 V CB 0.811 32.682 31.823 0.081 0.000 1.021 439 V HN 2.764 nan 8.190 nan 0.000 0.426 440 G N 2.281 111.119 108.800 0.063 0.000 2.355 440 G HA2 0.219 4.179 3.960 0.000 0.000 0.619 440 G HA3 0.219 4.179 3.960 0.000 0.000 0.619 440 G C 0.293 175.232 174.900 0.065 0.000 1.337 440 G CA -0.001 45.139 45.100 0.066 0.000 0.993 440 G HN 1.601 nan 8.290 nan 0.000 0.599 441 S N -0.759 114.984 115.700 0.072 0.000 2.420 441 S HA -0.008 4.462 4.470 0.000 0.000 0.237 441 S C 2.116 176.799 174.600 0.139 0.000 1.023 441 S CA 2.222 60.474 58.200 0.086 0.000 0.991 441 S CB -0.099 63.150 63.200 0.082 0.000 0.792 441 S HN 1.909 nan 8.310 nan 0.000 0.488 442 G N 0.965 109.861 108.800 0.161 0.000 3.159 442 G HA2 0.188 4.148 3.960 0.000 0.000 0.232 442 G HA3 0.188 4.148 3.960 0.000 0.000 0.232 442 G C 1.270 176.294 174.900 0.207 0.000 1.116 442 G CA 0.383 45.659 45.100 0.293 0.000 0.767 442 G HN 0.591 nan 8.290 nan 0.000 0.547 443 S N 0.539 116.296 115.700 0.095 0.000 2.400 443 S HA -0.092 4.378 4.470 0.000 0.000 0.232 443 S C 2.170 176.777 174.600 0.011 0.000 1.025 443 S CA 0.556 58.794 58.200 0.063 0.000 0.993 443 S CB -0.274 62.953 63.200 0.045 0.000 0.808 443 S HN 0.139 nan 8.310 nan 0.000 0.478 444 L N 0.388 121.545 121.223 -0.111 0.000 2.017 444 L HA -0.005 4.335 4.340 0.000 0.000 0.208 444 L C 2.249 178.971 176.870 -0.247 0.000 1.073 444 L CA 1.936 56.622 54.840 -0.258 0.000 0.745 444 L CB -1.226 40.532 42.059 -0.502 0.000 0.894 444 L HN 0.327 nan 8.230 nan 0.000 0.432 445 F N -0.155 119.818 119.950 0.038 0.000 2.163 445 F HA -0.056 4.472 4.527 0.000 0.000 0.297 445 F C 2.605 178.433 175.800 0.048 0.000 1.094 445 F CA 0.940 58.962 58.000 0.037 0.000 1.290 445 F CB -1.242 37.772 39.000 0.024 0.000 1.017 445 F HN 0.100 nan 8.300 nan 0.000 0.483 446 A N 0.797 123.755 122.820 0.229 0.000 1.841 446 A HA -0.223 4.097 4.320 0.000 0.000 0.216 446 A C 2.299 179.964 177.584 0.135 0.000 1.199 446 A CA 1.857 53.991 52.037 0.161 0.000 0.621 446 A CB -0.826 18.260 19.000 0.142 0.000 0.835 446 A HN 0.269 nan 8.150 nan 0.000 0.445 447 K N -0.497 119.989 120.400 0.143 0.000 2.089 447 K HA -0.188 4.132 4.320 0.000 0.000 0.210 447 K C 2.447 179.164 176.600 0.196 0.000 1.048 447 K CA 1.660 58.077 56.287 0.217 0.000 0.926 447 K CB -0.353 32.239 32.500 0.152 0.000 0.714 447 K HN 0.445 nan 8.250 nan 0.000 0.448 448 S N 0.376 116.148 115.700 0.120 0.000 2.368 448 S HA -0.125 4.345 4.470 0.000 0.000 0.224 448 S C 2.134 176.779 174.600 0.075 0.000 1.029 448 S CA 1.642 59.900 58.200 0.097 0.000 0.988 448 S CB -0.155 63.093 63.200 0.079 0.000 0.838 448 S HN 0.473 nan 8.310 nan 0.000 0.462 449 S N 1.115 116.864 115.700 0.082 0.000 2.357 449 S HA -0.057 4.413 4.470 0.000 0.000 0.221 449 S C 2.023 176.617 174.600 -0.010 0.000 1.031 449 S CA 1.361 59.595 58.200 0.057 0.000 0.982 449 S CB -0.600 62.654 63.200 0.089 0.000 0.853 449 S HN 0.581 nan 8.310 nan 0.000 0.458 450 M N 1.083 120.655 119.600 -0.048 0.000 2.426 450 M HA -0.104 4.376 4.480 0.000 0.000 0.261 450 M C 2.112 178.093 176.300 -0.532 0.000 1.068 450 M CA 1.487 56.655 55.300 -0.221 0.000 1.066 450 M CB -0.175 32.317 32.600 -0.181 0.000 1.399 450 M HN 0.447 nan 8.290 nan 0.000 0.449 451 K N 0.027 120.238 120.400 -0.316 0.000 2.031 451 K HA -0.156 4.164 4.320 0.000 0.000 0.205 451 K C 1.759 178.308 176.600 -0.085 0.000 1.049 451 K CA 1.044 57.197 56.287 -0.222 0.000 0.939 451 K CB 0.143 32.690 32.500 0.078 0.000 0.717 451 K HN 0.160 nan 8.250 nan 0.000 0.438 452 K N 1.052 121.433 120.400 -0.032 0.000 2.001 452 K HA -0.071 4.249 4.320 0.000 0.000 0.208 452 K C 1.941 178.542 176.600 0.002 0.000 1.048 452 K CA 1.166 57.455 56.287 0.004 0.000 0.932 452 K CB -0.416 32.094 32.500 0.017 0.000 0.715 452 K HN 0.230 nan 8.250 nan 0.000 0.437 453 L N 0.435 121.652 121.223 -0.011 0.000 2.645 453 L HA -0.004 4.337 4.340 0.000 0.000 0.235 453 L C 1.753 178.648 176.870 0.041 0.000 1.150 453 L CA -0.018 54.826 54.840 0.006 0.000 0.911 453 L CB -0.373 41.690 42.059 0.008 0.000 1.077 453 L HN 0.036 nan 8.230 nan 0.000 0.438 454 Y N 1.078 121.296 120.300 -0.138 0.000 2.263 454 Y HA -0.221 4.329 4.550 0.000 0.000 0.292 454 Y C 2.773 178.652 175.900 -0.036 0.000 1.130 454 Y CA 0.810 58.836 58.100 -0.124 0.000 1.179 454 Y CB -0.281 38.051 38.460 -0.212 0.000 0.998 454 Y HN 0.331 nan 8.280 nan 0.000 0.532 455 S N -0.036 115.594 115.700 -0.116 0.000 2.380 455 S HA -0.355 4.116 4.470 0.000 0.000 0.229 455 S C 1.750 176.257 174.600 -0.155 0.000 1.043 455 S CA 1.781 59.888 58.200 -0.156 0.000 1.038 455 S CB -0.936 62.227 63.200 -0.061 0.000 0.872 455 S HN 0.675 nan 8.310 nan 0.000 0.456 456 Q N 0.754 120.498 119.800 -0.094 0.000 2.515 456 Q HA 0.069 4.410 4.340 0.000 0.000 0.215 456 Q C -0.090 175.862 176.000 -0.080 0.000 0.983 456 Q CA 0.493 56.255 55.803 -0.068 0.000 0.905 456 Q CB -0.448 28.270 28.738 -0.034 0.000 0.961 456 Q HN 0.433 nan 8.270 nan 0.000 0.503 457 V N 1.208 121.040 119.914 -0.137 0.000 2.427 457 V HA -0.005 4.115 4.120 0.000 0.000 0.268 457 V C 0.760 176.807 176.094 -0.079 0.000 1.046 457 V CA 0.605 62.851 62.300 -0.091 0.000 0.970 457 V CB 1.219 33.014 31.823 -0.047 0.000 1.001 457 V HN 0.240 nan 8.190 nan 0.000 0.476 458 T N 2.557 117.089 114.554 -0.037 0.000 3.019 458 T HA 0.165 4.515 4.350 0.000 0.000 0.247 458 T C 0.277 174.991 174.700 0.024 0.000 0.992 458 T CA 0.267 62.357 62.100 -0.016 0.000 1.036 458 T CB 0.313 69.164 68.868 -0.028 0.000 1.063 458 T HN 0.875 nan 8.240 nan 0.000 0.476 459 D N -0.720 119.660 120.400 -0.035 0.000 2.768 459 D HA 0.301 4.941 4.640 0.000 0.000 0.327 459 D C 1.227 177.225 176.300 -0.502 0.000 1.302 459 D CA -0.138 53.806 54.000 -0.093 0.000 0.897 459 D CB 0.894 41.660 40.800 -0.058 0.000 1.420 459 D HN 0.069 nan 8.370 nan 0.000 0.494 460 G N 0.408 108.715 108.800 -0.822 0.000 2.777 460 G HA2 -0.384 3.577 3.960 0.000 0.000 0.217 460 G HA3 -0.384 3.577 3.960 0.000 0.000 0.217 460 G C 1.044 175.648 174.900 -0.492 0.000 1.295 460 G CA 1.975 46.455 45.100 -1.033 0.000 0.800 460 G HN 0.664 nan 8.290 nan 0.000 0.637 461 D N -0.406 119.836 120.400 -0.263 0.000 2.190 461 D HA -0.120 4.520 4.640 0.000 0.000 0.200 461 D C 2.622 178.841 176.300 -0.136 0.000 0.992 461 D CA 1.498 55.404 54.000 -0.157 0.000 0.854 461 D CB -0.342 40.396 40.800 -0.105 0.000 0.936 461 D HN 0.241 nan 8.370 nan 0.000 0.462 462 S N -1.253 114.357 115.700 -0.150 0.000 2.348 462 S HA -0.083 4.387 4.470 0.000 0.000 0.221 462 S C 2.163 176.717 174.600 -0.077 0.000 1.033 462 S CA 1.822 59.963 58.200 -0.099 0.000 1.010 462 S CB -0.825 62.323 63.200 -0.086 0.000 0.891 462 S HN 0.396 nan 8.310 nan 0.000 0.442 463 G N 1.796 110.530 108.800 -0.109 0.000 2.446 463 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 463 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 463 G C 1.490 176.393 174.900 0.005 0.000 1.168 463 G CA 0.926 46.023 45.100 -0.005 0.000 0.771 463 G HN 0.515 nan 8.290 nan 0.000 0.551 464 L N 1.073 122.264 121.223 -0.054 0.000 2.089 464 L HA -0.205 4.135 4.340 0.000 0.000 0.213 464 L C 3.225 180.094 176.870 -0.002 0.000 1.079 464 L CA 2.209 57.038 54.840 -0.018 0.000 0.758 464 L CB -0.189 41.840 42.059 -0.050 0.000 0.891 464 L HN 0.468 nan 8.230 nan 0.000 0.433 465 R N -1.328 119.161 120.500 -0.018 0.000 2.090 465 R HA -0.096 4.244 4.340 0.000 0.000 0.228 465 R C 1.862 178.169 176.300 0.012 0.000 1.110 465 R CA 1.537 57.630 56.100 -0.012 0.000 0.973 465 R CB -0.973 29.310 30.300 -0.030 0.000 0.869 465 R HN 0.186 nan 8.270 nan 0.000 0.440 466 V N 1.992 121.922 119.914 0.025 0.000 2.295 466 V HA -0.221 3.900 4.120 0.000 0.000 0.246 466 V C 2.811 178.941 176.094 0.060 0.000 1.049 466 V CA 1.839 64.166 62.300 0.045 0.000 1.024 466 V CB -0.978 30.888 31.823 0.072 0.000 0.648 466 V HN 0.570 nan 8.190 nan 0.000 0.447 467 A N 0.472 123.335 122.820 0.071 0.000 1.863 467 A HA -0.263 4.057 4.320 0.000 0.000 0.218 467 A C 2.383 180.017 177.584 0.083 0.000 1.233 467 A CA 2.843 54.930 52.037 0.082 0.000 0.655 467 A CB -1.199 17.851 19.000 0.083 0.000 0.839 467 A HN 0.328 nan 8.150 nan 0.000 0.454 468 V N 0.102 120.060 119.914 0.073 0.000 2.453 468 V HA -0.303 3.817 4.120 0.000 0.000 0.252 468 V C 2.521 178.686 176.094 0.119 0.000 1.068 468 V CA 2.560 64.915 62.300 0.091 0.000 1.070 468 V CB -0.864 30.999 31.823 0.066 0.000 0.664 468 V HN 0.778 nan 8.190 nan 0.000 0.461 469 E N -0.051 120.203 120.200 0.089 0.000 2.107 469 E HA -0.156 4.194 4.350 0.000 0.000 0.191 469 E C 2.266 178.956 176.600 0.150 0.000 0.982 469 E CA 1.091 57.554 56.400 0.104 0.000 0.809 469 E CB -0.221 29.507 29.700 0.047 0.000 0.756 469 E HN 0.580 nan 8.360 nan 0.000 0.459 470 A N 1.047 123.935 122.820 0.114 0.000 1.877 470 A HA -0.169 4.151 4.320 0.000 0.000 0.216 470 A C 2.183 179.845 177.584 0.130 0.000 1.186 470 A CA 1.223 53.328 52.037 0.115 0.000 0.620 470 A CB -0.806 18.249 19.000 0.092 0.000 0.822 470 A HN 0.308 nan 8.150 nan 0.000 0.443 471 L N -2.129 119.170 121.223 0.127 0.000 2.081 471 L HA -0.254 4.086 4.340 0.000 0.000 0.212 471 L C 2.597 179.534 176.870 0.113 0.000 1.080 471 L CA 2.021 56.929 54.840 0.114 0.000 0.754 471 L CB -0.657 41.470 42.059 0.112 0.000 0.893 471 L HN 0.616 nan 8.230 nan 0.000 0.433 472 Y N 0.724 121.051 120.300 0.044 0.000 2.181 472 Y HA -0.284 4.266 4.550 0.000 0.000 0.288 472 Y C 2.418 178.327 175.900 0.015 0.000 1.146 472 Y CA 1.730 59.848 58.100 0.031 0.000 1.164 472 Y CB -0.101 38.379 38.460 0.033 0.000 0.982 472 Y HN 0.197 nan 8.280 nan 0.000 0.515 473 D N -0.127 120.368 120.400 0.158 0.000 2.178 473 D HA -0.157 4.483 4.640 0.000 0.000 0.202 473 D C 2.171 178.458 176.300 -0.021 0.000 0.974 473 D CA 1.224 55.275 54.000 0.084 0.000 0.841 473 D CB -0.183 40.700 40.800 0.137 0.000 0.953 473 D HN 0.508 nan 8.370 nan 0.000 0.478 474 A N 1.342 124.175 122.820 0.022 0.000 1.855 474 A HA -0.022 4.299 4.320 0.000 0.000 0.215 474 A C 2.345 179.859 177.584 -0.117 0.000 1.191 474 A CA 1.965 54.024 52.037 0.037 0.000 0.613 474 A CB -0.768 18.298 19.000 0.110 0.000 0.829 474 A HN 0.213 nan 8.150 nan 0.000 0.442 475 A N -0.599 122.137 122.820 -0.139 0.000 2.131 475 A HA -0.193 4.127 4.320 0.000 0.000 0.220 475 A C 1.647 179.060 177.584 -0.285 0.000 1.158 475 A CA 2.095 54.012 52.037 -0.199 0.000 0.665 475 A CB -0.646 18.222 19.000 -0.220 0.000 0.795 475 A HN 0.512 nan 8.150 nan 0.000 0.460 476 D N -1.203 118.995 120.400 -0.337 0.000 2.347 476 D HA -0.004 4.637 4.640 0.000 0.000 0.213 476 D C 0.994 177.096 176.300 -0.329 0.000 0.985 476 D CA 0.944 54.747 54.000 -0.329 0.000 0.879 476 D CB 0.173 40.801 40.800 -0.286 0.000 0.919 476 D HN 0.460 nan 8.370 nan 0.000 0.526 477 D N -1.152 118.962 120.400 -0.477 0.000 2.403 477 D HA -0.008 4.633 4.640 0.000 0.000 0.280 477 D C -0.308 175.620 176.300 -0.620 0.000 1.091 477 D CA 0.009 53.577 54.000 -0.719 0.000 0.884 477 D CB 0.484 40.468 40.800 -1.360 0.000 1.427 477 D HN 0.074 nan 8.370 nan 0.000 0.504 478 D N 1.049 121.184 120.400 -0.442 0.000 2.428 478 D HA 0.065 4.705 4.640 0.000 0.000 0.221 478 D C 1.402 177.651 176.300 -0.084 0.000 1.123 478 D CA -0.120 53.812 54.000 -0.115 0.000 0.869 478 D CB 1.028 41.879 40.800 0.086 0.000 1.032 478 D HN -0.151 nan 8.370 nan 0.000 0.506 479 S N 2.592 118.252 115.700 -0.066 0.000 2.493 479 S HA -0.167 4.303 4.470 0.000 0.000 0.243 479 S C 1.637 176.219 174.600 -0.030 0.000 0.991 479 S CA 0.676 58.843 58.200 -0.055 0.000 0.957 479 S CB -0.081 63.094 63.200 -0.041 0.000 0.756 479 S HN 0.429 nan 8.310 nan 0.000 0.521 480 A N 0.097 122.912 122.820 -0.007 0.000 2.308 480 A HA 0.365 4.685 4.320 0.000 0.000 0.217 480 A C 1.922 179.509 177.584 0.005 0.000 1.216 480 A CA 0.558 52.598 52.037 0.005 0.000 0.864 480 A CB -0.384 18.631 19.000 0.025 0.000 0.902 480 A HN 0.506 nan 8.150 nan 0.000 0.499 481 T N -0.671 113.878 114.554 -0.007 0.000 3.045 481 T HA 0.411 4.761 4.350 0.000 0.000 0.239 481 T C 0.977 175.663 174.700 -0.023 0.000 1.008 481 T CA 1.018 63.117 62.100 -0.003 0.000 1.143 481 T CB -0.073 68.801 68.868 0.009 0.000 0.894 481 T HN 1.449 nan 8.240 nan 0.000 0.451 482 G N 1.288 110.056 108.800 -0.054 0.000 3.450 482 G HA2 0.158 4.118 3.960 0.000 0.000 0.668 482 G HA3 0.158 4.118 3.960 0.000 0.000 0.668 482 G C 0.185 175.046 174.900 -0.065 0.000 0.941 482 G CA -0.424 44.639 45.100 -0.063 0.000 0.766 482 G HN 0.626 nan 8.290 nan 0.000 0.451 483 G N 2.450 111.191 108.800 -0.098 0.000 2.494 483 G HA2 0.785 4.746 3.960 0.000 0.000 0.270 483 G HA3 0.785 4.746 3.960 0.000 0.000 0.270 483 G C -2.081 172.801 174.900 -0.031 0.000 1.423 483 G CA -0.664 44.389 45.100 -0.078 0.000 1.055 483 G HN 0.685 nan 8.290 nan 0.000 0.536 484 P HA 0.211 nan 4.420 nan 0.000 0.276 484 P C -1.063 176.137 177.300 -0.167 0.000 1.243 484 P CA -0.244 62.834 63.100 -0.036 0.000 0.768 484 P CB 1.119 32.962 31.700 0.238 0.000 0.856 485 D N 3.169 123.345 120.400 -0.372 0.000 2.456 485 D HA 0.123 4.764 4.640 0.000 0.000 0.219 485 D C 0.998 177.082 176.300 -0.359 0.000 1.126 485 D CA -0.123 53.705 54.000 -0.287 0.000 0.890 485 D CB 0.482 41.140 40.800 -0.236 0.000 1.025 485 D HN 0.203 nan 8.370 nan 0.000 0.511 486 L N 2.734 123.859 121.223 -0.163 0.000 2.044 486 L HA -0.109 4.231 4.340 0.000 0.000 0.205 486 L C 2.423 179.271 176.870 -0.036 0.000 1.075 486 L CA 0.512 55.326 54.840 -0.045 0.000 0.747 486 L CB -0.386 41.711 42.059 0.063 0.000 0.903 486 L HN 0.265 nan 8.230 nan 0.000 0.435 487 V N -0.330 119.560 119.914 -0.040 0.000 2.546 487 V HA -0.282 3.839 4.120 0.000 0.000 0.254 487 V C 2.369 178.441 176.094 -0.038 0.000 1.076 487 V CA 1.818 64.101 62.300 -0.027 0.000 1.087 487 V CB -0.792 31.014 31.823 -0.027 0.000 0.674 487 V HN 0.438 nan 8.190 nan 0.000 0.470 488 R N -0.949 119.506 120.500 -0.076 0.000 2.394 488 R HA 0.313 4.653 4.340 0.000 0.000 0.220 488 R C 1.388 177.639 176.300 -0.083 0.000 0.887 488 R CA 0.630 56.686 56.100 -0.073 0.000 1.034 488 R CB 0.971 31.219 30.300 -0.087 0.000 1.179 488 R HN 0.553 nan 8.270 nan 0.000 0.561 489 G N 2.159 110.875 108.800 -0.139 0.000 2.256 489 G HA2 -0.197 3.764 3.960 0.000 0.000 0.272 489 G HA3 -0.197 3.764 3.960 0.000 0.000 0.272 489 G C -0.200 174.570 174.900 -0.216 0.000 1.076 489 G CA 0.029 45.072 45.100 -0.095 0.000 0.882 489 G HN 0.144 nan 8.290 nan 0.000 0.497 490 I N -0.406 119.835 120.570 -0.548 0.000 2.433 490 I HA 0.701 4.871 4.170 0.000 0.000 0.292 490 I C -0.106 175.578 176.117 -0.721 0.000 1.001 490 I CA -0.888 60.176 61.300 -0.394 0.000 1.119 490 I CB 1.282 39.154 38.000 -0.212 0.000 1.289 490 I HN 0.014 nan 8.210 nan 0.000 0.438 491 F N 4.826 124.783 119.950 0.012 0.000 2.588 491 F HA 0.520 5.047 4.527 0.000 0.000 0.314 491 F C -2.182 173.626 175.800 0.014 0.000 1.069 491 F CA -2.315 55.696 58.000 0.019 0.000 0.931 491 F CB 1.472 40.483 39.000 0.018 0.000 1.260 491 F HN 0.217 nan 8.300 nan 0.000 0.465 492 P HA -0.011 nan 4.420 nan 0.000 0.264 492 P C -0.207 177.156 177.300 0.105 0.000 1.173 492 P CA 0.151 63.324 63.100 0.122 0.000 0.761 492 P CB 0.241 32.017 31.700 0.127 0.000 0.794 493 T N 0.002 114.590 114.554 0.057 0.000 2.902 493 T HA 0.755 5.105 4.350 0.000 0.000 0.280 493 T C -0.296 174.424 174.700 0.033 0.000 0.992 493 T CA -0.614 61.507 62.100 0.035 0.000 1.015 493 T CB 1.303 70.168 68.868 -0.006 0.000 1.044 493 T HN 0.473 nan 8.240 nan 0.000 0.520 494 A N 0.888 123.725 122.820 0.028 0.000 2.594 494 A HA 0.763 5.083 4.320 0.000 0.000 0.291 494 A C -1.227 176.378 177.584 0.035 0.000 1.105 494 A CA -0.825 51.234 52.037 0.037 0.000 0.694 494 A CB 1.762 20.789 19.000 0.044 0.000 1.291 494 A HN 0.951 nan 8.150 nan 0.000 0.410 495 V N 1.056 121.002 119.914 0.055 0.000 2.789 495 V HA 0.547 4.667 4.120 0.000 0.000 0.311 495 V C -0.802 175.346 176.094 0.089 0.000 1.073 495 V CA -0.259 62.077 62.300 0.061 0.000 0.921 495 V CB 1.837 33.700 31.823 0.066 0.000 1.009 495 V HN 0.763 nan 8.190 nan 0.000 0.426 496 I N 4.703 125.324 120.570 0.086 0.000 2.530 496 I HA 0.582 4.752 4.170 0.000 0.000 0.297 496 I C -1.011 175.175 176.117 0.116 0.000 1.011 496 I CA -0.558 60.823 61.300 0.134 0.000 1.107 496 I CB 2.019 40.096 38.000 0.128 0.000 1.285 496 I HN 0.459 nan 8.210 nan 0.000 0.436 497 I N 5.035 125.698 120.570 0.156 0.000 2.499 497 I HA 0.419 4.590 4.170 0.000 0.000 0.288 497 I C -1.261 174.905 176.117 0.083 0.000 1.048 497 I CA -0.541 60.823 61.300 0.108 0.000 1.062 497 I CB 1.710 39.806 38.000 0.160 0.000 1.238 497 I HN 0.530 nan 8.210 nan 0.000 0.426 498 D N 4.353 124.709 120.400 -0.073 0.000 2.837 498 D HA 0.515 5.155 4.640 0.000 0.000 0.294 498 D C 0.869 176.703 176.300 -0.777 0.000 1.158 498 D CA -0.600 53.199 54.000 -0.337 0.000 1.073 498 D CB 0.917 41.667 40.800 -0.084 0.000 1.419 498 D HN 0.373 nan 8.370 nan 0.000 0.584 499 A N -0.591 121.675 122.820 -0.924 0.000 2.139 499 A HA -0.169 4.151 4.320 0.000 0.000 0.221 499 A C 1.307 178.815 177.584 -0.127 0.000 1.159 499 A CA 1.726 53.355 52.037 -0.678 0.000 0.662 499 A CB -0.803 18.047 19.000 -0.250 0.000 0.796 499 A HN 0.520 nan 8.150 nan 0.000 0.463 500 D N -1.308 119.025 120.400 -0.111 0.000 2.289 500 D HA 0.335 4.975 4.640 0.000 0.000 0.207 500 D C 1.170 177.402 176.300 -0.113 0.000 0.966 500 D CA 1.446 55.419 54.000 -0.044 0.000 0.868 500 D CB 0.420 41.192 40.800 -0.048 0.000 0.943 500 D HN 0.592 nan 8.370 nan 0.000 0.514 501 G N -0.333 108.339 108.800 -0.213 0.000 2.325 501 G HA2 0.336 4.296 3.960 0.000 0.000 0.285 501 G HA3 0.336 4.296 3.960 0.000 0.000 0.285 501 G C -1.524 173.209 174.900 -0.279 0.000 1.303 501 G CA -0.312 44.473 45.100 -0.526 0.000 0.970 501 G HN 0.279 nan 8.290 nan 0.000 0.490 502 A N -0.919 121.746 122.820 -0.258 0.000 2.304 502 A HA 0.870 5.190 4.320 0.000 0.000 0.323 502 A C -0.349 177.196 177.584 -0.065 0.000 1.195 502 A CA -0.431 51.549 52.037 -0.095 0.000 0.826 502 A CB 1.628 20.597 19.000 -0.051 0.000 1.184 502 A HN 1.817 nan 8.150 nan 0.000 0.496 503 V N 2.273 122.175 119.914 -0.021 0.000 2.841 503 V HA 0.269 4.389 4.120 0.000 0.000 0.310 503 V C -1.035 175.062 176.094 0.005 0.000 1.090 503 V CA -0.961 61.330 62.300 -0.015 0.000 0.930 503 V CB 2.233 34.046 31.823 -0.018 0.000 1.014 503 V HN 0.912 nan 8.190 nan 0.000 0.425 504 D N 2.463 122.865 120.400 0.003 0.000 2.401 504 D HA 0.182 4.822 4.640 0.000 0.000 0.254 504 D C 0.015 176.318 176.300 0.005 0.000 1.192 504 D CA 0.240 54.244 54.000 0.007 0.000 0.885 504 D CB 1.546 42.349 40.800 0.004 0.000 1.147 504 D HN 0.232 nan 8.370 nan 0.000 0.478 505 V N 5.866 125.785 119.914 0.009 0.000 2.485 505 V HA 0.077 4.198 4.120 0.000 0.000 0.287 505 V C -1.738 174.353 176.094 -0.005 0.000 1.022 505 V CA -1.126 61.174 62.300 0.001 0.000 1.067 505 V CB 0.384 32.210 31.823 0.005 0.000 0.967 505 V HN 0.431 nan 8.190 nan 0.000 0.479 506 P HA 0.086 nan 4.420 nan 0.000 0.268 506 P C 0.894 178.177 177.300 -0.029 0.000 1.205 506 P CA -0.253 62.837 63.100 -0.017 0.000 0.771 506 P CB 0.499 32.185 31.700 -0.022 0.000 0.858 507 E N 0.842 121.030 120.200 -0.020 0.000 2.153 507 E HA -0.177 4.174 4.350 0.000 0.000 0.194 507 E C 1.142 177.663 176.600 -0.131 0.000 0.988 507 E CA 1.366 57.744 56.400 -0.036 0.000 0.811 507 E CB -0.667 29.053 29.700 0.034 0.000 0.746 507 E HN 0.312 nan 8.360 nan 0.000 0.466 508 S N 1.622 117.262 115.700 -0.101 0.000 2.369 508 S HA -0.297 4.173 4.470 0.000 0.000 0.225 508 S C 2.013 176.522 174.600 -0.151 0.000 1.043 508 S CA 1.722 59.848 58.200 -0.124 0.000 1.074 508 S CB -0.524 62.633 63.200 -0.073 0.000 0.962 508 S HN 0.300 nan 8.310 nan 0.000 0.433 509 R N 0.723 121.158 120.500 -0.109 0.000 2.120 509 R HA 0.037 4.377 4.340 0.000 0.000 0.234 509 R C 2.193 178.419 176.300 -0.124 0.000 1.123 509 R CA 1.149 57.189 56.100 -0.101 0.000 0.975 509 R CB -0.333 29.925 30.300 -0.070 0.000 0.866 509 R HN 0.460 nan 8.270 nan 0.000 0.446 510 I N -0.070 120.416 120.570 -0.140 0.000 2.193 510 I HA -0.182 3.988 4.170 0.000 0.000 0.240 510 I C 2.481 178.417 176.117 -0.302 0.000 1.084 510 I CA 1.120 62.334 61.300 -0.143 0.000 1.365 510 I CB -0.362 37.599 38.000 -0.065 0.000 1.064 510 I HN 0.229 nan 8.210 nan 0.000 0.410 511 A N 0.404 122.865 122.820 -0.598 0.000 1.917 511 A HA -0.301 4.019 4.320 0.000 0.000 0.219 511 A C 2.312 179.570 177.584 -0.544 0.000 1.182 511 A CA 2.199 53.531 52.037 -1.176 0.000 0.633 511 A CB -0.774 17.468 19.000 -1.263 0.000 0.819 511 A HN 0.546 nan 8.150 nan 0.000 0.448 512 E N -0.111 119.895 120.200 -0.323 0.000 2.012 512 E HA -0.204 4.146 4.350 0.000 0.000 0.197 512 E C 2.022 178.538 176.600 -0.140 0.000 1.007 512 E CA 1.372 57.663 56.400 -0.182 0.000 0.816 512 E CB -0.338 29.281 29.700 -0.135 0.000 0.762 512 E HN 0.565 nan 8.360 nan 0.000 0.451 513 L N 0.651 121.797 121.223 -0.127 0.000 2.089 513 L HA -0.281 4.059 4.340 0.000 0.000 0.213 513 L C 2.733 179.557 176.870 -0.077 0.000 1.079 513 L CA 1.411 56.198 54.840 -0.089 0.000 0.758 513 L CB -0.506 41.512 42.059 -0.070 0.000 0.891 513 L HN 0.315 nan 8.230 nan 0.000 0.433 514 A N -0.196 122.580 122.820 -0.074 0.000 1.858 514 A HA -0.229 4.091 4.320 0.000 0.000 0.216 514 A C 2.345 179.912 177.584 -0.029 0.000 1.190 514 A CA 1.656 53.693 52.037 -0.000 0.000 0.617 514 A CB -0.520 18.564 19.000 0.139 0.000 0.827 514 A HN 0.336 nan 8.150 nan 0.000 0.443 515 R N -0.640 119.842 120.500 -0.029 0.000 2.120 515 R HA -0.071 4.269 4.340 0.000 0.000 0.234 515 R C 2.460 178.725 176.300 -0.059 0.000 1.123 515 R CA 0.992 57.079 56.100 -0.021 0.000 0.975 515 R CB -0.475 29.817 30.300 -0.012 0.000 0.866 515 R HN 0.547 nan 8.270 nan 0.000 0.446 516 A N 1.909 124.685 122.820 -0.073 0.000 1.865 516 A HA -0.182 4.138 4.320 0.000 0.000 0.217 516 A C 2.103 179.622 177.584 -0.108 0.000 1.191 516 A CA 1.419 53.409 52.037 -0.078 0.000 0.623 516 A CB -0.481 18.475 19.000 -0.072 0.000 0.826 516 A HN 0.121 nan 8.150 nan 0.000 0.444 517 I N 0.019 120.499 120.570 -0.151 0.000 2.163 517 I HA -0.263 3.907 4.170 0.000 0.000 0.243 517 I C 2.465 178.385 176.117 -0.329 0.000 1.085 517 I CA 1.541 62.691 61.300 -0.249 0.000 1.347 517 I CB -1.429 36.362 38.000 -0.349 0.000 1.044 517 I HN 0.324 nan 8.210 nan 0.000 0.408 518 I N 0.913 121.302 120.570 -0.302 0.000 2.163 518 I HA -0.276 3.894 4.170 0.000 0.000 0.243 518 I C 2.637 178.686 176.117 -0.114 0.000 1.085 518 I CA 1.518 62.683 61.300 -0.224 0.000 1.347 518 I CB -0.493 37.466 38.000 -0.068 0.000 1.044 518 I HN 0.251 nan 8.210 nan 0.000 0.408 519 E N 0.772 120.923 120.200 -0.082 0.000 2.031 519 E HA -0.217 4.134 4.350 0.000 0.000 0.193 519 E C 2.374 178.942 176.600 -0.053 0.000 0.994 519 E CA 1.920 58.290 56.400 -0.050 0.000 0.800 519 E CB -0.095 29.581 29.700 -0.041 0.000 0.752 519 E HN 0.558 nan 8.360 nan 0.000 0.447 520 S N 0.855 116.513 115.700 -0.070 0.000 2.370 520 S HA -0.186 4.284 4.470 0.000 0.000 0.226 520 S C 1.954 176.523 174.600 -0.052 0.000 1.033 520 S CA 1.032 59.197 58.200 -0.059 0.000 1.011 520 S CB -0.274 62.886 63.200 -0.066 0.000 0.852 520 S HN 0.138 nan 8.310 nan 0.000 0.457 521 R N 0.881 121.335 120.500 -0.077 0.000 2.148 521 R HA 0.232 4.573 4.340 0.000 0.000 0.223 521 R C 1.544 177.836 176.300 -0.013 0.000 1.088 521 R CA 0.547 56.620 56.100 -0.044 0.000 0.985 521 R CB -0.242 30.019 30.300 -0.064 0.000 0.880 521 R HN 0.391 nan 8.270 nan 0.000 0.451 522 S N 0.000 115.688 115.700 -0.021 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.200 58.200 0.000 0.000 1.107 522 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517