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 3mka_1_R DATA FIRST_RESID -39 DATA SEQUENCE AVDLSSFTDF LRRQAPELLP AXXXXXXXXX XXXXXXPHGX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX ATIVALKYPG DATA SEQUENCE GVVMAGDRRS TQGNMISGRD VRKVYITDDY TATGIAGTAA VAVEFARLYA DATA SEQUENCE VELEHYEKLE GVPLTFAGKI NRLAIMVRGN LAAAMQGLLA LPLLAGYDIH DATA SEQUENCE ASDPQSAGRI VSFDAAGGWN IEEEGYQAVG SGSLFAKSSM KKLYSQVTDG DATA SEQUENCE DSGLRVAVEA LYDAADDDSA TGGPDLVRGI FPTAVIIDAD GAVDVPESRI DATA SEQUENCE 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 -39 A HA 0.000 nan 4.320 nan 0.000 0.244 -39 A C 0.000 177.599 177.584 0.025 0.000 1.274 -39 A CA 0.000 52.049 52.037 0.020 0.000 0.836 -39 A CB 0.000 19.012 19.000 0.021 0.000 0.831 -38 V N 2.066 121.996 119.914 0.027 0.000 2.572 -38 V HA 0.294 4.414 4.120 0.000 0.000 0.291 -38 V C 0.271 176.389 176.094 0.040 0.000 1.039 -38 V CA 0.195 62.513 62.300 0.031 0.000 1.055 -38 V CB 1.065 32.907 31.823 0.032 0.000 0.969 -38 V HN 0.839 nan 8.190 nan 0.000 0.482 -37 D N 3.528 123.952 120.400 0.040 0.000 2.210 -37 D HA 0.413 5.053 4.640 0.000 0.000 0.249 -37 D C 0.252 176.590 176.300 0.064 0.000 1.062 -37 D CA -0.223 53.807 54.000 0.051 0.000 0.891 -37 D CB 1.621 42.443 40.800 0.037 0.000 1.186 -37 D HN 0.411 nan 8.370 nan 0.000 0.432 -36 L N 1.333 122.610 121.223 0.090 0.000 3.135 -36 L HA 0.121 4.461 4.340 0.000 0.000 0.279 -36 L C 0.518 177.498 176.870 0.184 0.000 1.200 -36 L CA -0.316 54.600 54.840 0.127 0.000 1.016 -36 L CB 0.098 42.225 42.059 0.113 0.000 1.391 -36 L HN 0.414 nan 8.230 nan 0.000 0.588 -35 S N -0.069 115.716 115.700 0.140 0.000 3.614 -35 S HA -0.201 4.269 4.470 0.000 0.000 0.360 -35 S C 0.347 175.147 174.600 0.333 0.000 1.023 -35 S CA 0.885 59.180 58.200 0.158 0.000 1.114 -35 S CB -1.885 61.308 63.200 -0.012 0.000 0.907 -35 S HN 0.576 nan 8.310 nan 0.000 0.470 -34 S N -0.139 115.724 115.700 0.272 0.000 2.456 -34 S HA 0.652 5.122 4.470 0.000 0.000 0.316 -34 S C 0.509 175.210 174.600 0.168 0.000 1.089 -34 S CA -0.819 57.523 58.200 0.237 0.000 1.101 -34 S CB 0.780 64.066 63.200 0.143 0.000 0.995 -34 S HN 0.382 nan 8.310 nan 0.000 0.468 -33 F N 4.625 124.480 119.950 -0.158 0.000 2.171 -33 F HA -0.007 4.520 4.527 0.000 0.000 0.300 -33 F C 2.226 177.980 175.800 -0.076 0.000 1.090 -33 F CA 2.084 59.849 58.000 -0.392 0.000 1.293 -33 F CB -0.733 37.917 39.000 -0.584 0.000 1.013 -33 F HN 0.655 nan 8.300 nan 0.000 0.486 -32 T N 0.104 114.624 114.554 -0.057 0.000 2.746 -32 T HA -0.186 4.164 4.350 0.000 0.000 0.267 -32 T C 1.366 175.989 174.700 -0.129 0.000 1.039 -32 T CA 1.920 63.942 62.100 -0.131 0.000 1.142 -32 T CB -0.371 68.474 68.868 -0.038 0.000 0.866 -32 T HN 0.244 nan 8.240 nan 0.000 0.444 -31 D N 0.299 120.679 120.400 -0.034 0.000 2.144 -31 D HA -0.034 4.606 4.640 0.000 0.000 0.199 -31 D C 1.555 177.841 176.300 -0.023 0.000 0.984 -31 D CA 0.585 54.577 54.000 -0.013 0.000 0.834 -31 D CB -0.353 40.474 40.800 0.046 0.000 0.955 -31 D HN 0.317 nan 8.370 nan 0.000 0.465 -30 F N 0.744 120.591 119.950 -0.172 0.000 2.134 -30 F HA -0.145 4.382 4.527 0.000 0.000 0.299 -30 F C 1.813 177.462 175.800 -0.253 0.000 1.097 -30 F CA 0.912 58.804 58.000 -0.181 0.000 1.264 -30 F CB -0.296 38.590 39.000 -0.188 0.000 1.001 -30 F HN -0.101 nan 8.300 nan 0.000 0.479 -29 L N 0.505 121.466 121.223 -0.437 0.000 2.046 -29 L HA -0.150 4.190 4.340 0.000 0.000 0.208 -29 L C 2.606 179.272 176.870 -0.341 0.000 1.077 -29 L CA 1.624 56.169 54.840 -0.493 0.000 0.747 -29 L CB -0.996 40.772 42.059 -0.485 0.000 0.896 -29 L HN 0.054 nan 8.230 nan 0.000 0.432 -28 R N -1.134 119.223 120.500 -0.238 0.000 2.073 -28 R HA -0.164 4.176 4.340 0.000 0.000 0.234 -28 R C 2.314 178.512 176.300 -0.170 0.000 1.134 -28 R CA 1.274 57.276 56.100 -0.165 0.000 0.952 -28 R CB -0.181 30.056 30.300 -0.105 0.000 0.850 -28 R HN 0.195 nan 8.270 nan 0.000 0.433 -27 R N 0.274 120.663 120.500 -0.186 0.000 2.075 -27 R HA -0.066 4.274 4.340 0.000 0.000 0.232 -27 R C 1.906 178.066 176.300 -0.233 0.000 1.126 -27 R CA 1.461 57.460 56.100 -0.169 0.000 0.963 -27 R CB -0.143 30.086 30.300 -0.118 0.000 0.858 -27 R HN 0.367 nan 8.270 nan 0.000 0.435 -26 Q N -1.844 117.716 119.800 -0.400 0.000 2.280 -26 Q HA 0.404 4.744 4.340 0.000 0.000 0.244 -26 Q C -0.310 175.479 176.000 -0.352 0.000 0.847 -26 Q CA 0.490 56.050 55.803 -0.405 0.000 0.945 -26 Q CB 1.393 29.778 28.738 -0.587 0.000 1.115 -26 Q HN 0.196 nan 8.270 nan 0.000 0.513 -25 A N 1.474 124.072 122.820 -0.370 0.000 3.410 -25 A HA 0.373 4.693 4.320 0.000 0.000 0.276 -25 A C -2.316 175.148 177.584 -0.199 0.000 0.995 -25 A CA -0.975 50.909 52.037 -0.254 0.000 0.934 -25 A CB 0.437 19.282 19.000 -0.260 0.000 1.191 -25 A HN -0.090 nan 8.150 nan 0.000 0.511 -24 P HA -0.162 nan 4.420 nan 0.000 0.220 -24 P C 1.314 178.562 177.300 -0.088 0.000 1.148 -24 P CA 1.158 64.187 63.100 -0.119 0.000 0.803 -24 P CB 0.361 32.004 31.700 -0.095 0.000 0.782 -23 E N 0.082 120.235 120.200 -0.079 0.000 2.110 -23 E HA -0.154 4.196 4.350 0.000 0.000 0.193 -23 E C 1.790 178.362 176.600 -0.047 0.000 0.988 -23 E CA 0.842 57.211 56.400 -0.053 0.000 0.804 -23 E CB -0.493 29.180 29.700 -0.045 0.000 0.745 -23 E HN 0.174 nan 8.360 nan 0.000 0.458 -22 L N 0.577 121.763 121.223 -0.062 0.000 2.083 -22 L HA -0.099 4.241 4.340 0.000 0.000 0.209 -22 L C 0.866 177.709 176.870 -0.045 0.000 1.083 -22 L CA 0.014 54.827 54.840 -0.045 0.000 0.752 -22 L CB -0.370 41.657 42.059 -0.053 0.000 0.899 -22 L HN 0.167 nan 8.230 nan 0.000 0.433 -21 L N 1.318 122.497 121.223 -0.073 0.000 2.485 -21 L HA 0.081 4.421 4.340 0.000 0.000 0.275 -21 L C -1.615 175.234 176.870 -0.035 0.000 1.207 -21 L CA -1.108 53.690 54.840 -0.070 0.000 0.855 -21 L CB -0.565 41.442 42.059 -0.087 0.000 1.114 -21 L HN -0.080 nan 8.230 nan 0.000 0.485 -20 P HA 0.499 nan 4.420 nan 0.000 0.271 -20 P C -0.981 176.343 177.300 0.040 0.000 1.218 -20 P CA -0.255 62.859 63.100 0.023 0.000 0.780 -20 P CB 1.437 33.170 31.700 0.054 0.000 0.901 -2 H N -0.260 118.816 119.070 0.010 0.000 2.981 -2 H HA 0.723 5.279 4.556 0.000 0.000 0.327 -2 H C -0.183 175.150 175.328 0.008 0.000 1.342 -2 H CA -0.799 55.254 56.048 0.008 0.000 1.123 -2 H CB 1.766 31.530 29.762 0.004 0.000 1.851 -2 H HN 0.749 nan 8.280 nan 0.000 0.531 302 T N 1.081 115.661 114.554 0.044 0.000 2.824 302 T HA 0.703 5.053 4.350 0.000 0.000 0.282 302 T C -0.620 174.108 174.700 0.048 0.000 0.993 302 T CA -0.073 62.057 62.100 0.049 0.000 0.967 302 T CB 0.711 69.618 68.868 0.064 0.000 0.960 302 T HN 0.521 nan 8.240 nan 0.000 0.441 303 I N 3.053 123.652 120.570 0.049 0.000 2.533 303 I HA 0.613 4.783 4.170 0.000 0.000 0.290 303 I C -0.383 175.774 176.117 0.065 0.000 1.056 303 I CA -1.256 60.076 61.300 0.053 0.000 1.057 303 I CB 2.130 40.159 38.000 0.049 0.000 1.240 303 I HN 0.427 nan 8.210 nan 0.000 0.423 304 V N 2.337 122.296 119.914 0.074 0.000 3.001 304 V HA 1.049 5.169 4.120 0.000 0.000 0.314 304 V C -0.551 175.602 176.094 0.100 0.000 1.099 304 V CA -0.652 61.701 62.300 0.089 0.000 0.989 304 V CB 1.828 33.705 31.823 0.090 0.000 1.040 304 V HN 0.881 nan 8.190 nan 0.000 0.434 305 A N 3.320 126.210 122.820 0.117 0.000 2.517 305 A HA 0.913 5.233 4.320 0.000 0.000 0.297 305 A C -1.264 176.411 177.584 0.152 0.000 1.050 305 A CA -0.480 51.635 52.037 0.129 0.000 0.694 305 A CB 1.556 20.627 19.000 0.119 0.000 1.277 305 A HN 2.201 nan 8.150 nan 0.000 0.400 306 L N -1.111 120.223 121.223 0.184 0.000 2.469 306 L HA 0.794 5.134 4.340 0.000 0.000 0.256 306 L C -0.739 176.296 176.870 0.276 0.000 1.006 306 L CA -0.905 54.073 54.840 0.230 0.000 0.832 306 L CB 1.491 43.730 42.059 0.299 0.000 1.421 306 L HN 0.490 nan 8.230 nan 0.000 0.410 307 K N 1.315 121.884 120.400 0.282 0.000 2.183 307 K HA 0.623 4.944 4.320 0.000 0.000 0.274 307 K C -1.482 175.318 176.600 0.334 0.000 1.009 307 K CA -0.495 55.925 56.287 0.223 0.000 0.888 307 K CB 1.374 33.938 32.500 0.105 0.000 1.078 307 K HN 0.738 nan 8.250 nan 0.000 0.459 308 Y N -0.312 120.058 120.300 0.117 0.000 2.570 308 Y HA 0.560 5.111 4.550 0.000 0.000 0.345 308 Y C -2.865 173.056 175.900 0.035 0.000 1.014 308 Y CA -3.676 54.462 58.100 0.065 0.000 1.063 308 Y CB 0.660 39.153 38.460 0.053 0.000 1.272 308 Y HN 0.386 nan 8.280 nan 0.000 0.477 309 P HA 0.141 nan 4.420 nan 0.000 0.263 309 P C 0.674 177.855 177.300 -0.200 0.000 1.195 309 P CA 2.064 65.115 63.100 -0.082 0.000 0.762 309 P CB 0.714 32.423 31.700 0.016 0.000 0.799 310 G N 2.056 110.713 108.800 -0.239 0.000 2.155 310 G HA2 -0.063 3.897 3.960 0.000 0.000 0.257 310 G HA3 -0.063 3.897 3.960 0.000 0.000 0.257 310 G C 0.409 175.131 174.900 -0.297 0.000 0.983 310 G CA -0.110 44.894 45.100 -0.161 0.000 0.676 310 G HN 0.953 nan 8.290 nan 0.000 0.528 311 G N -2.484 105.787 108.800 -0.881 0.000 2.660 311 G HA2 0.729 4.689 3.960 0.000 0.000 0.290 311 G HA3 0.729 4.689 3.960 0.000 0.000 0.290 311 G C -1.583 172.841 174.900 -0.792 0.000 1.432 311 G CA 0.171 44.602 45.100 -1.115 0.000 0.807 311 G HN 1.331 nan 8.290 nan 0.000 0.485 312 V N -0.631 119.275 119.914 -0.013 0.000 2.971 312 V HA 0.824 4.944 4.120 0.000 0.000 0.309 312 V C -1.120 175.206 176.094 0.386 0.000 1.130 312 V CA -0.666 61.758 62.300 0.207 0.000 0.964 312 V CB 1.973 33.857 31.823 0.101 0.000 1.029 312 V HN 1.300 nan 8.190 nan 0.000 0.427 313 V N 7.167 127.275 119.914 0.325 0.000 2.876 313 V HA 0.829 4.949 4.120 0.000 0.000 0.312 313 V C -0.893 175.298 176.094 0.163 0.000 1.085 313 V CA -0.518 61.915 62.300 0.222 0.000 0.945 313 V CB 2.018 33.931 31.823 0.149 0.000 1.017 313 V HN 1.061 nan 8.190 nan 0.000 0.428 314 M N 5.918 125.594 119.600 0.126 0.000 2.378 314 M HA 0.903 5.383 4.480 0.000 0.000 0.289 314 M C -1.294 175.052 176.300 0.077 0.000 1.136 314 M CA -0.217 55.147 55.300 0.107 0.000 0.917 314 M CB 1.961 34.628 32.600 0.113 0.000 1.669 314 M HN 1.080 nan 8.290 nan 0.000 0.461 315 A N 2.681 125.543 122.820 0.069 0.000 2.539 315 A HA 0.995 5.315 4.320 0.000 0.000 0.296 315 A C -0.936 176.676 177.584 0.047 0.000 1.073 315 A CA -0.337 51.731 52.037 0.053 0.000 0.700 315 A CB 1.925 20.960 19.000 0.059 0.000 1.296 315 A HN 1.065 nan 8.150 nan 0.000 0.405 316 G N 0.435 109.255 108.800 0.032 0.000 2.660 316 G HA2 0.585 4.545 3.960 0.000 0.000 0.294 316 G HA3 0.585 4.545 3.960 0.000 0.000 0.294 316 G C -1.086 173.831 174.900 0.028 0.000 1.369 316 G CA -0.193 44.923 45.100 0.027 0.000 0.912 316 G HN 0.915 nan 8.290 nan 0.000 0.479 317 D N -0.598 119.820 120.400 0.030 0.000 2.433 317 D HA 0.247 4.887 4.640 0.000 0.000 0.255 317 D C 0.017 176.325 176.300 0.014 0.000 1.226 317 D CA -0.563 53.453 54.000 0.027 0.000 1.015 317 D CB 1.445 42.260 40.800 0.025 0.000 1.091 317 D HN 0.242 nan 8.370 nan 0.000 0.527 318 R N -0.621 119.883 120.500 0.007 0.000 2.476 318 R HA 0.151 4.491 4.340 0.000 0.000 0.276 318 R C 0.703 177.003 176.300 0.001 0.000 0.941 318 R CA -0.403 55.698 56.100 0.002 0.000 1.088 318 R CB 0.007 30.304 30.300 -0.005 0.000 1.216 318 R HN 0.491 nan 8.270 nan 0.000 0.533 319 R N 0.585 121.086 120.500 0.002 0.000 2.500 319 R HA 0.358 4.698 4.340 0.000 0.000 0.275 319 R C -0.754 175.554 176.300 0.013 0.000 1.051 319 R CA 0.007 56.108 56.100 0.002 0.000 1.088 319 R CB 1.118 31.416 30.300 -0.003 0.000 1.063 319 R HN -0.096 nan 8.270 nan 0.000 0.511 320 S N 1.121 116.826 115.700 0.007 0.000 2.619 320 S HA 0.422 4.892 4.470 0.000 0.000 0.280 320 S C -1.390 173.204 174.600 -0.010 0.000 1.150 320 S CA -0.600 57.605 58.200 0.008 0.000 0.978 320 S CB 1.429 64.633 63.200 0.007 0.000 1.041 320 S HN 0.736 nan 8.310 nan 0.000 0.485 321 T N 1.902 116.444 114.554 -0.020 0.000 2.907 321 T HA 0.633 4.983 4.350 0.000 0.000 0.292 321 T C -1.044 173.580 174.700 -0.127 0.000 1.043 321 T CA -0.819 61.253 62.100 -0.046 0.000 1.003 321 T CB 1.711 70.572 68.868 -0.012 0.000 1.084 321 T HN 0.530 nan 8.240 nan 0.000 0.483 322 Q N 1.190 120.924 119.800 -0.110 0.000 2.464 322 Q HA 0.509 4.849 4.340 0.000 0.000 0.256 322 Q C 0.793 176.737 176.000 -0.094 0.000 1.020 322 Q CA -0.200 55.514 55.803 -0.148 0.000 0.716 322 Q CB 1.199 29.878 28.738 -0.100 0.000 1.230 322 Q HN 1.300 nan 8.270 nan 0.000 0.494 323 G N 3.057 111.801 108.800 -0.093 0.000 2.536 323 G HA2 -0.363 3.597 3.960 0.000 0.000 0.280 323 G HA3 -0.363 3.597 3.960 0.000 0.000 0.280 323 G C 0.545 175.440 174.900 -0.008 0.000 1.152 323 G CA 0.286 45.371 45.100 -0.024 0.000 0.970 323 G HN 0.594 nan 8.290 nan 0.000 0.549 324 N N 0.712 119.408 118.700 -0.006 0.000 2.392 324 N HA 0.172 4.912 4.740 0.000 0.000 0.177 324 N C 1.160 176.663 175.510 -0.011 0.000 1.066 324 N CA 0.414 53.462 53.050 -0.003 0.000 0.895 324 N CB -0.023 38.463 38.487 -0.001 0.000 0.988 324 N HN 0.544 nan 8.380 nan 0.000 0.457 325 M N 0.844 120.433 119.600 -0.018 0.000 2.233 325 M HA 0.229 4.709 4.480 0.000 0.000 0.350 325 M C 0.171 176.457 176.300 -0.023 0.000 1.176 325 M CA 0.015 55.303 55.300 -0.020 0.000 1.150 325 M CB 1.451 34.039 32.600 -0.021 0.000 1.530 325 M HN -0.187 nan 8.290 nan 0.000 0.459 326 I N 2.136 122.694 120.570 -0.019 0.000 2.337 326 I HA 0.016 4.186 4.170 0.000 0.000 0.291 326 I C 1.031 177.137 176.117 -0.020 0.000 1.046 326 I CA 0.026 61.315 61.300 -0.019 0.000 1.324 326 I CB 1.036 39.025 38.000 -0.018 0.000 1.409 326 I HN 0.872 nan 8.210 nan 0.000 0.494 327 S N 3.730 119.416 115.700 -0.022 0.000 2.483 327 S HA 0.239 4.709 4.470 0.000 0.000 0.221 327 S C 0.756 175.349 174.600 -0.011 0.000 1.030 327 S CA -0.013 58.175 58.200 -0.020 0.000 0.925 327 S CB 0.496 63.679 63.200 -0.029 0.000 0.795 327 S HN 0.663 nan 8.310 nan 0.000 0.511 328 G N 0.933 109.728 108.800 -0.008 0.000 2.667 328 G HA2 0.590 4.550 3.960 0.000 0.000 0.298 328 G HA3 0.590 4.550 3.960 0.000 0.000 0.298 328 G C -0.244 174.653 174.900 -0.005 0.000 1.377 328 G CA -1.129 43.970 45.100 -0.002 0.000 0.964 328 G HN 0.269 nan 8.290 nan 0.000 0.493 329 R N -0.003 120.493 120.500 -0.007 0.000 2.531 329 R HA 0.259 4.599 4.340 0.000 0.000 0.316 329 R C -0.019 176.272 176.300 -0.014 0.000 0.955 329 R CA 0.078 56.169 56.100 -0.016 0.000 1.120 329 R CB 0.679 30.964 30.300 -0.026 0.000 1.361 329 R HN 0.467 nan 8.270 nan 0.000 0.534 330 D N 0.262 120.662 120.400 0.000 0.000 2.500 330 D HA 0.032 4.672 4.640 0.000 0.000 0.217 330 D C 0.279 176.589 176.300 0.018 0.000 1.159 330 D CA -0.251 53.755 54.000 0.008 0.000 0.828 330 D CB 0.195 41.005 40.800 0.016 0.000 1.039 330 D HN -0.093 nan 8.370 nan 0.000 0.512 331 V N 1.717 121.642 119.914 0.019 0.000 2.678 331 V HA -0.109 4.011 4.120 0.000 0.000 0.304 331 V C 0.846 176.946 176.094 0.009 0.000 1.086 331 V CA 0.422 62.739 62.300 0.028 0.000 1.246 331 V CB -0.256 31.585 31.823 0.030 0.000 0.861 331 V HN 0.195 nan 8.190 nan 0.000 0.491 332 R N 4.427 124.930 120.500 0.005 0.000 2.312 332 R HA 0.413 4.753 4.340 0.000 0.000 0.311 332 R C 0.433 176.632 176.300 -0.169 0.000 1.004 332 R CA -0.555 55.480 56.100 -0.109 0.000 0.902 332 R CB 0.731 30.934 30.300 -0.161 0.000 1.073 332 R HN 0.723 nan 8.270 nan 0.000 0.457 333 K N 2.305 122.582 120.400 -0.204 0.000 2.438 333 K HA 0.202 4.522 4.320 0.000 0.000 0.206 333 K C -0.748 175.747 176.600 -0.175 0.000 1.081 333 K CA -0.113 56.102 56.287 -0.120 0.000 1.053 333 K CB 1.636 34.125 32.500 -0.018 0.000 0.908 333 K HN 0.225 nan 8.250 nan 0.000 0.556 334 V N 1.926 121.631 119.914 -0.349 0.000 2.448 334 V HA 0.385 4.505 4.120 0.000 0.000 0.295 334 V C -1.288 174.541 176.094 -0.442 0.000 1.025 334 V CA -0.780 61.383 62.300 -0.227 0.000 0.859 334 V CB 0.822 32.589 31.823 -0.093 0.000 0.988 334 V HN 0.048 nan 8.190 nan 0.000 0.431 335 Y N 3.536 123.886 120.300 0.083 0.000 2.442 335 Y HA 0.570 5.120 4.550 0.000 0.000 0.344 335 Y C 0.163 176.119 175.900 0.093 0.000 0.976 335 Y CA -1.002 57.147 58.100 0.082 0.000 1.040 335 Y CB 1.886 40.397 38.460 0.085 0.000 1.228 335 Y HN 0.465 nan 8.280 nan 0.000 0.451 336 I N 2.797 123.522 120.570 0.258 0.000 2.452 336 I HA 0.046 4.216 4.170 0.000 0.000 0.287 336 I C 0.869 177.089 176.117 0.172 0.000 1.079 336 I CA 0.370 61.773 61.300 0.170 0.000 1.387 336 I CB 0.951 39.016 38.000 0.108 0.000 1.404 336 I HN 0.842 nan 8.210 nan 0.000 0.522 337 T N 0.158 114.816 114.554 0.174 0.000 3.022 337 T HA 0.161 4.511 4.350 0.000 0.000 0.250 337 T C 0.021 174.756 174.700 0.058 0.000 1.060 337 T CA -0.144 62.045 62.100 0.148 0.000 1.013 337 T CB -0.045 68.990 68.868 0.279 0.000 0.982 337 T HN 0.744 nan 8.240 nan 0.000 0.508 338 D N -0.644 119.794 120.400 0.062 0.000 2.769 338 D HA 0.089 4.729 4.640 0.000 0.000 0.309 338 D C -0.537 175.764 176.300 0.001 0.000 1.315 338 D CA -0.627 53.389 54.000 0.027 0.000 0.780 338 D CB 0.088 40.905 40.800 0.029 0.000 1.312 338 D HN -0.165 nan 8.370 nan 0.000 0.437 339 D N -1.048 119.322 120.400 -0.051 0.000 2.265 339 D HA -0.125 4.515 4.640 0.000 0.000 0.208 339 D C 0.240 176.214 176.300 -0.543 0.000 0.977 339 D CA 1.346 55.188 54.000 -0.264 0.000 0.871 339 D CB 0.272 40.899 40.800 -0.289 0.000 0.925 339 D HN 0.329 nan 8.370 nan 0.000 0.485 340 Y N -0.351 119.989 120.300 0.068 0.000 2.707 340 Y HA 0.143 4.693 4.550 0.000 0.000 0.249 340 Y C 0.412 176.418 175.900 0.177 0.000 1.166 340 Y CA -0.372 57.785 58.100 0.096 0.000 1.184 340 Y CB 0.894 39.400 38.460 0.077 0.000 1.240 340 Y HN -0.190 nan 8.280 nan 0.000 0.547 341 T N -1.894 112.805 114.554 0.242 0.000 2.889 341 T HA 0.907 5.257 4.350 0.000 0.000 0.315 341 T C -0.968 173.871 174.700 0.232 0.000 1.291 341 T CA -0.686 61.588 62.100 0.290 0.000 1.028 341 T CB 1.973 71.059 68.868 0.363 0.000 1.235 341 T HN 0.091 nan 8.240 nan 0.000 0.491 342 A N 1.464 124.430 122.820 0.244 0.000 2.539 342 A HA 0.980 5.300 4.320 0.000 0.000 0.296 342 A C -0.097 177.619 177.584 0.221 0.000 1.073 342 A CA -0.678 51.489 52.037 0.216 0.000 0.700 342 A CB 1.706 20.808 19.000 0.168 0.000 1.296 342 A HN 1.732 nan 8.150 nan 0.000 0.405 343 T N -1.232 113.450 114.554 0.214 0.000 2.893 343 T HA 0.770 5.120 4.350 0.000 0.000 0.293 343 T C -0.127 174.662 174.700 0.149 0.000 1.027 343 T CA -0.103 62.098 62.100 0.168 0.000 0.988 343 T CB 1.760 70.701 68.868 0.122 0.000 1.043 343 T HN 1.681 nan 8.240 nan 0.000 0.461 344 G N 1.976 110.841 108.800 0.108 0.000 2.530 344 G HA2 0.682 4.642 3.960 0.000 0.000 0.316 344 G HA3 0.682 4.642 3.960 0.000 0.000 0.316 344 G C -1.000 173.937 174.900 0.062 0.000 1.298 344 G CA -0.938 44.208 45.100 0.078 0.000 0.948 344 G HN 0.907 nan 8.290 nan 0.000 0.486 345 I N 1.432 122.036 120.570 0.057 0.000 2.465 345 I HA 0.599 4.769 4.170 0.000 0.000 0.291 345 I C 0.161 176.288 176.117 0.018 0.000 1.014 345 I CA -0.984 60.328 61.300 0.020 0.000 1.093 345 I CB 2.354 40.360 38.000 0.010 0.000 1.267 345 I HN 0.555 nan 8.210 nan 0.000 0.431 346 A N 4.439 127.255 122.820 -0.007 0.000 2.331 346 A HA 0.976 5.296 4.320 0.000 0.000 0.320 346 A C 0.098 177.671 177.584 -0.019 0.000 1.138 346 A CA 0.061 52.099 52.037 0.000 0.000 0.790 346 A CB 1.264 20.266 19.000 0.003 0.000 1.206 346 A HN 1.064 nan 8.150 nan 0.000 0.470 347 G N 0.184 108.988 108.800 0.007 0.000 2.260 347 G HA2 0.327 4.287 3.960 0.000 0.000 0.250 347 G HA3 0.327 4.287 3.960 0.000 0.000 0.250 347 G C -0.306 174.637 174.900 0.073 0.000 1.340 347 G CA -0.167 44.938 45.100 0.007 0.000 1.056 347 G HN 1.091 nan 8.290 nan 0.000 0.471 348 T N 1.628 116.230 114.554 0.080 0.000 2.902 348 T HA 0.437 4.787 4.350 0.000 0.000 0.301 348 T C 1.791 176.535 174.700 0.072 0.000 1.012 348 T CA 0.985 63.147 62.100 0.102 0.000 1.151 348 T CB 1.336 70.254 68.868 0.083 0.000 0.946 348 T HN 1.579 nan 8.240 nan 0.000 0.542 349 A N 3.400 126.263 122.820 0.072 0.000 1.902 349 A HA 0.059 4.379 4.320 0.000 0.000 0.217 349 A C 2.541 180.173 177.584 0.079 0.000 1.181 349 A CA 1.602 53.682 52.037 0.071 0.000 0.623 349 A CB -1.070 17.966 19.000 0.061 0.000 0.818 349 A HN 0.951 nan 8.150 nan 0.000 0.443 350 A N -0.547 122.314 122.820 0.068 0.000 1.877 350 A HA -0.013 4.307 4.320 0.000 0.000 0.216 350 A C 2.238 179.877 177.584 0.092 0.000 1.186 350 A CA 1.842 53.922 52.037 0.072 0.000 0.620 350 A CB -0.999 18.035 19.000 0.056 0.000 0.822 350 A HN 0.407 nan 8.150 nan 0.000 0.443 351 V N -0.091 119.876 119.914 0.089 0.000 2.343 351 V HA -0.255 3.865 4.120 0.000 0.000 0.247 351 V C 3.058 179.238 176.094 0.144 0.000 1.051 351 V CA 1.977 64.348 62.300 0.119 0.000 1.036 351 V CB -1.293 30.573 31.823 0.071 0.000 0.654 351 V HN 0.624 nan 8.190 nan 0.000 0.451 352 A N -0.393 122.479 122.820 0.086 0.000 1.902 352 A HA -0.189 4.131 4.320 0.000 0.000 0.217 352 A C 2.484 180.176 177.584 0.178 0.000 1.181 352 A CA 2.114 54.206 52.037 0.092 0.000 0.623 352 A CB -0.819 18.220 19.000 0.066 0.000 0.818 352 A HN 0.363 nan 8.150 nan 0.000 0.443 353 V N 0.245 120.258 119.914 0.165 0.000 2.343 353 V HA -0.255 3.865 4.120 0.000 0.000 0.247 353 V C 2.203 178.361 176.094 0.106 0.000 1.051 353 V CA 2.760 65.153 62.300 0.156 0.000 1.036 353 V CB -0.632 31.270 31.823 0.132 0.000 0.654 353 V HN 0.722 nan 8.190 nan 0.000 0.451 354 E N -0.812 119.462 120.200 0.123 0.000 2.077 354 E HA -0.229 4.121 4.350 0.000 0.000 0.193 354 E C 2.027 178.693 176.600 0.109 0.000 0.989 354 E CA 1.687 58.143 56.400 0.093 0.000 0.800 354 E CB -0.276 29.483 29.700 0.097 0.000 0.746 354 E HN 0.688 nan 8.360 nan 0.000 0.452 355 F N 1.070 121.033 119.950 0.021 0.000 2.134 355 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 355 F C 2.356 178.180 175.800 0.040 0.000 1.097 355 F CA 1.366 59.377 58.000 0.018 0.000 1.264 355 F CB -0.302 38.692 39.000 -0.011 0.000 1.001 355 F HN -0.020 nan 8.300 nan 0.000 0.479 356 A N -0.236 122.726 122.820 0.237 0.000 1.858 356 A HA -0.226 4.094 4.320 0.000 0.000 0.216 356 A C 2.281 179.914 177.584 0.080 0.000 1.190 356 A CA 1.803 53.947 52.037 0.179 0.000 0.617 356 A CB -0.828 18.280 19.000 0.181 0.000 0.827 356 A HN 0.339 nan 8.150 nan 0.000 0.443 357 R N -0.986 119.490 120.500 -0.039 0.000 2.091 357 R HA -0.158 4.182 4.340 0.000 0.000 0.238 357 R C 2.073 178.353 176.300 -0.035 0.000 1.136 357 R CA 1.704 57.759 56.100 -0.075 0.000 0.959 357 R CB -0.421 29.819 30.300 -0.100 0.000 0.856 357 R HN 0.469 nan 8.270 nan 0.000 0.437 358 L N -0.204 121.014 121.223 -0.008 0.000 2.046 358 L HA -0.193 4.147 4.340 0.000 0.000 0.208 358 L C 1.969 178.857 176.870 0.031 0.000 1.077 358 L CA 1.749 56.589 54.840 -0.001 0.000 0.747 358 L CB -0.715 41.304 42.059 -0.067 0.000 0.896 358 L HN 0.219 nan 8.230 nan 0.000 0.432 359 Y N 0.036 120.284 120.300 -0.086 0.000 2.293 359 Y HA -0.093 4.457 4.550 0.000 0.000 0.291 359 Y C 2.307 178.184 175.900 -0.039 0.000 1.137 359 Y CA 1.272 59.337 58.100 -0.058 0.000 1.202 359 Y CB -0.507 37.944 38.460 -0.015 0.000 0.990 359 Y HN 0.255 nan 8.280 nan 0.000 0.537 360 A N -0.879 121.920 122.820 -0.035 0.000 1.898 360 A HA -0.096 4.224 4.320 0.000 0.000 0.216 360 A C 2.348 179.825 177.584 -0.178 0.000 1.181 360 A CA 1.749 53.708 52.037 -0.131 0.000 0.620 360 A CB -1.219 17.753 19.000 -0.047 0.000 0.819 360 A HN 0.289 nan 8.150 nan 0.000 0.442 361 V N 0.135 119.939 119.914 -0.184 0.000 2.295 361 V HA -0.269 3.851 4.120 0.000 0.000 0.246 361 V C 2.575 178.514 176.094 -0.259 0.000 1.049 361 V CA 2.449 64.576 62.300 -0.288 0.000 1.024 361 V CB -0.705 30.835 31.823 -0.472 0.000 0.648 361 V HN 0.805 nan 8.190 nan 0.000 0.447 362 E N -0.040 120.054 120.200 -0.177 0.000 2.130 362 E HA -0.263 4.087 4.350 0.000 0.000 0.196 362 E C 1.959 178.516 176.600 -0.072 0.000 0.998 362 E CA 1.589 57.950 56.400 -0.064 0.000 0.806 362 E CB -0.227 29.461 29.700 -0.020 0.000 0.738 362 E HN 0.372 nan 8.360 nan 0.000 0.459 363 L N 0.976 122.061 121.223 -0.230 0.000 2.027 363 L HA -0.067 4.273 4.340 0.000 0.000 0.206 363 L C 2.383 179.227 176.870 -0.043 0.000 1.074 363 L CA 2.123 56.840 54.840 -0.204 0.000 0.745 363 L CB -0.792 41.049 42.059 -0.364 0.000 0.898 363 L HN 0.278 nan 8.230 nan 0.000 0.433 364 E N -1.880 118.285 120.200 -0.057 0.000 2.208 364 E HA -0.266 4.084 4.350 0.000 0.000 0.193 364 E C 2.101 178.716 176.600 0.026 0.000 0.988 364 E CA 0.749 57.138 56.400 -0.018 0.000 0.828 364 E CB 0.054 29.722 29.700 -0.053 0.000 0.763 364 E HN 0.596 nan 8.360 nan 0.000 0.478 365 H N -0.980 118.044 119.070 -0.077 0.000 2.326 365 H HA -0.176 4.380 4.556 0.000 0.000 0.301 365 H C 1.772 177.110 175.328 0.016 0.000 1.081 365 H CA 2.088 58.102 56.048 -0.056 0.000 1.334 365 H CB -0.259 29.469 29.762 -0.056 0.000 1.385 365 H HN 0.266 nan 8.280 nan 0.000 0.504 366 Y N 0.971 121.305 120.300 0.057 0.000 2.293 366 Y HA -0.155 4.395 4.550 0.000 0.000 0.291 366 Y C 2.575 178.445 175.900 -0.051 0.000 1.137 366 Y CA 1.834 59.931 58.100 -0.005 0.000 1.202 366 Y CB -0.033 38.436 38.460 0.015 0.000 0.990 366 Y HN 0.400 nan 8.280 nan 0.000 0.537 367 E N 0.159 120.450 120.200 0.151 0.000 2.072 367 E HA -0.209 4.141 4.350 0.000 0.000 0.191 367 E C 1.949 178.511 176.600 -0.063 0.000 0.985 367 E CA 1.260 57.700 56.400 0.068 0.000 0.801 367 E CB -0.004 29.739 29.700 0.071 0.000 0.750 367 E HN 0.473 nan 8.360 nan 0.000 0.452 368 K N 0.052 120.391 120.400 -0.102 0.000 2.155 368 K HA -0.055 4.266 4.320 0.000 0.000 0.203 368 K C 2.215 178.691 176.600 -0.206 0.000 1.052 368 K CA 0.770 56.973 56.287 -0.140 0.000 0.948 368 K CB 0.045 32.458 32.500 -0.146 0.000 0.728 368 K HN 0.207 nan 8.250 nan 0.000 0.448 369 L N 0.787 121.830 121.223 -0.299 0.000 2.109 369 L HA -0.101 4.239 4.340 0.000 0.000 0.207 369 L C 1.720 178.405 176.870 -0.309 0.000 1.086 369 L CA 0.930 55.575 54.840 -0.324 0.000 0.760 369 L CB -0.039 41.782 42.059 -0.396 0.000 0.910 369 L HN 0.104 nan 8.230 nan 0.000 0.437 370 E N -0.345 119.621 120.200 -0.391 0.000 2.481 370 E HA 0.119 4.469 4.350 0.000 0.000 0.198 370 E C 1.507 178.000 176.600 -0.179 0.000 1.027 370 E CA 0.704 56.894 56.400 -0.349 0.000 0.900 370 E CB 0.755 30.082 29.700 -0.620 0.000 0.993 370 E HN 0.406 nan 8.360 nan 0.000 0.482 371 G N 1.378 110.098 108.800 -0.134 0.000 2.196 371 G HA2 -0.286 3.675 3.960 0.000 0.000 0.268 371 G HA3 -0.286 3.675 3.960 0.000 0.000 0.268 371 G C 0.238 175.130 174.900 -0.013 0.000 0.975 371 G CA 0.790 45.852 45.100 -0.064 0.000 0.648 371 G HN 0.302 nan 8.290 nan 0.000 0.538 372 V N 1.400 121.324 119.914 0.015 0.000 2.932 372 V HA 0.745 4.865 4.120 0.000 0.000 0.307 372 V C -2.191 174.014 176.094 0.185 0.000 1.147 372 V CA -1.529 60.825 62.300 0.090 0.000 0.951 372 V CB 2.659 34.536 31.823 0.091 0.000 1.031 372 V HN 0.095 nan 8.190 nan 0.000 0.426 373 P HA 0.169 nan 4.420 nan 0.000 0.272 373 P C -0.691 176.708 177.300 0.165 0.000 1.230 373 P CA -0.350 62.857 63.100 0.178 0.000 0.788 373 P CB 0.740 32.521 31.700 0.134 0.000 0.949 374 L N 1.915 123.156 121.223 0.031 0.000 2.467 374 L HA 0.145 4.486 4.340 0.000 0.000 0.270 374 L C 1.380 178.246 176.870 -0.007 0.000 1.205 374 L CA 0.485 55.237 54.840 -0.147 0.000 0.828 374 L CB -0.294 41.563 42.059 -0.337 0.000 1.101 374 L HN 0.560 nan 8.230 nan 0.000 0.479 375 T N -0.236 114.316 114.554 -0.003 0.000 2.856 375 T HA 0.028 4.378 4.350 0.000 0.000 0.306 375 T C 1.251 175.989 174.700 0.064 0.000 1.062 375 T CA -0.143 62.015 62.100 0.097 0.000 1.083 375 T CB 0.156 69.066 68.868 0.071 0.000 0.984 375 T HN 0.394 nan 8.240 nan 0.000 0.542 376 F N 1.995 121.970 119.950 0.041 0.000 2.065 376 F HA -0.053 4.474 4.527 0.000 0.000 0.298 376 F C 2.661 178.442 175.800 -0.031 0.000 1.112 376 F CA 1.995 60.008 58.000 0.021 0.000 1.212 376 F CB -1.130 37.888 39.000 0.030 0.000 0.975 376 F HN 0.779 nan 8.300 nan 0.000 0.476 377 A N -0.021 122.766 122.820 -0.055 0.000 1.986 377 A HA -0.131 4.189 4.320 0.000 0.000 0.220 377 A C 2.477 179.893 177.584 -0.279 0.000 1.171 377 A CA 1.831 53.751 52.037 -0.196 0.000 0.640 377 A CB -1.788 17.166 19.000 -0.076 0.000 0.811 377 A HN 0.531 nan 8.150 nan 0.000 0.451 378 G N -0.560 108.116 108.800 -0.207 0.000 2.403 378 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 378 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 378 G C 1.624 176.378 174.900 -0.244 0.000 1.154 378 G CA 0.861 45.830 45.100 -0.218 0.000 0.784 378 G HN 0.589 nan 8.290 nan 0.000 0.538 379 K N -0.071 120.165 120.400 -0.273 0.000 2.148 379 K HA 0.078 4.398 4.320 0.000 0.000 0.204 379 K C 2.321 178.832 176.600 -0.149 0.000 1.050 379 K CA 0.645 56.813 56.287 -0.198 0.000 0.942 379 K CB -0.153 32.214 32.500 -0.222 0.000 0.724 379 K HN 0.322 nan 8.250 nan 0.000 0.446 380 I N 1.509 121.855 120.570 -0.372 0.000 2.163 380 I HA -0.273 3.897 4.170 0.000 0.000 0.240 380 I C 2.330 178.296 176.117 -0.253 0.000 1.081 380 I CA 0.922 62.031 61.300 -0.318 0.000 1.353 380 I CB -0.320 37.312 38.000 -0.614 0.000 1.054 380 I HN 0.226 nan 8.210 nan 0.000 0.407 381 N N 0.813 119.302 118.700 -0.352 0.000 2.205 381 N HA -0.226 4.514 4.740 0.000 0.000 0.186 381 N C 1.978 177.440 175.510 -0.079 0.000 1.015 381 N CA 1.322 54.231 53.050 -0.236 0.000 0.862 381 N CB -0.035 38.330 38.487 -0.204 0.000 0.986 381 N HN 0.202 nan 8.380 nan 0.000 0.429 382 R N 0.473 120.940 120.500 -0.055 0.000 2.073 382 R HA 0.021 4.361 4.340 0.000 0.000 0.229 382 R C 2.129 178.461 176.300 0.053 0.000 1.120 382 R CA 0.564 56.675 56.100 0.018 0.000 0.967 382 R CB -0.675 29.644 30.300 0.032 0.000 0.862 382 R HN 0.112 nan 8.270 nan 0.000 0.436 383 L N 0.386 121.624 121.223 0.024 0.000 2.046 383 L HA 0.013 4.353 4.340 0.000 0.000 0.208 383 L C 2.036 178.739 176.870 -0.280 0.000 1.077 383 L CA 2.163 56.844 54.840 -0.265 0.000 0.747 383 L CB -0.975 40.687 42.059 -0.662 0.000 0.896 383 L HN 0.274 nan 8.230 nan 0.000 0.432 384 A N -0.450 122.319 122.820 -0.086 0.000 1.940 384 A HA -0.215 4.105 4.320 0.000 0.000 0.219 384 A C 2.276 179.922 177.584 0.104 0.000 1.176 384 A CA 2.201 54.326 52.037 0.146 0.000 0.631 384 A CB -0.847 18.380 19.000 0.378 0.000 0.814 384 A HN 0.502 nan 8.150 nan 0.000 0.446 385 I N -0.819 119.792 120.570 0.068 0.000 2.252 385 I HA -0.275 3.895 4.170 0.000 0.000 0.245 385 I C 2.716 178.871 176.117 0.063 0.000 1.102 385 I CA 1.330 62.671 61.300 0.068 0.000 1.385 385 I CB -0.246 37.783 38.000 0.049 0.000 1.064 385 I HN 0.336 nan 8.210 nan 0.000 0.414 386 M N -0.479 119.150 119.600 0.049 0.000 2.086 386 M HA -0.192 4.288 4.480 0.000 0.000 0.261 386 M C 2.414 178.883 176.300 0.281 0.000 1.067 386 M CA 1.542 56.883 55.300 0.069 0.000 1.116 386 M CB -0.448 32.117 32.600 -0.058 0.000 1.348 386 M HN 0.090 nan 8.290 nan 0.000 0.407 387 V N 0.272 120.314 119.914 0.213 0.000 2.237 387 V HA -0.297 3.823 4.120 0.000 0.000 0.245 387 V C 2.430 178.592 176.094 0.114 0.000 1.046 387 V CA 2.112 64.484 62.300 0.119 0.000 1.007 387 V CB -0.796 30.992 31.823 -0.058 0.000 0.638 387 V HN 0.477 nan 8.190 nan 0.000 0.445 388 R N 0.408 120.973 120.500 0.108 0.000 2.105 388 R HA -0.144 4.196 4.340 0.000 0.000 0.239 388 R C 2.000 178.349 176.300 0.081 0.000 1.135 388 R CA 1.642 57.799 56.100 0.095 0.000 0.967 388 R CB -0.653 29.708 30.300 0.103 0.000 0.861 388 R HN 0.560 nan 8.270 nan 0.000 0.442 389 G N -0.566 108.287 108.800 0.089 0.000 2.990 389 G HA2 -0.175 3.785 3.960 0.000 0.000 0.206 389 G HA3 -0.175 3.785 3.960 0.000 0.000 0.206 389 G C 0.691 175.642 174.900 0.084 0.000 1.169 389 G CA 0.191 45.333 45.100 0.070 0.000 0.819 389 G HN 0.375 nan 8.290 nan 0.000 0.517 390 N N -0.610 118.152 118.700 0.103 0.000 2.159 390 N HA 0.080 4.820 4.740 0.000 0.000 0.217 390 N C 1.678 177.221 175.510 0.054 0.000 1.223 390 N CA -0.350 52.761 53.050 0.101 0.000 0.896 390 N CB 0.123 38.712 38.487 0.169 0.000 1.064 390 N HN 0.081 nan 8.380 nan 0.000 0.518 391 L N 0.743 121.992 121.223 0.044 0.000 2.081 391 L HA -0.012 4.328 4.340 0.000 0.000 0.212 391 L C 1.958 178.840 176.870 0.021 0.000 1.080 391 L CA 2.156 57.013 54.840 0.028 0.000 0.754 391 L CB -0.821 41.256 42.059 0.030 0.000 0.893 391 L HN 0.199 nan 8.230 nan 0.000 0.433 392 A N -0.674 122.160 122.820 0.024 0.000 1.898 392 A HA -0.033 4.287 4.320 0.000 0.000 0.216 392 A C 2.441 180.036 177.584 0.018 0.000 1.181 392 A CA 1.637 53.685 52.037 0.019 0.000 0.620 392 A CB -1.120 17.891 19.000 0.018 0.000 0.819 392 A HN 0.575 nan 8.150 nan 0.000 0.442 393 A N -0.250 122.585 122.820 0.025 0.000 1.969 393 A HA 0.225 4.545 4.320 0.000 0.000 0.218 393 A C 2.414 180.009 177.584 0.018 0.000 1.169 393 A CA 1.806 53.859 52.037 0.026 0.000 0.635 393 A CB -0.809 18.215 19.000 0.040 0.000 0.810 393 A HN 1.000 nan 8.150 nan 0.000 0.445 394 A N -0.918 121.909 122.820 0.011 0.000 1.969 394 A HA -0.037 4.283 4.320 0.000 0.000 0.218 394 A C 2.068 179.649 177.584 -0.004 0.000 1.169 394 A CA 1.607 53.642 52.037 -0.004 0.000 0.635 394 A CB -0.419 18.572 19.000 -0.014 0.000 0.810 394 A HN 0.417 nan 8.150 nan 0.000 0.445 395 M N -0.440 119.161 119.600 0.001 0.000 2.296 395 M HA -0.086 4.394 4.480 0.000 0.000 0.265 395 M C 1.281 177.583 176.300 0.003 0.000 1.064 395 M CA 1.157 56.457 55.300 0.000 0.000 1.109 395 M CB -0.994 31.608 32.600 0.003 0.000 1.396 395 M HN 0.505 nan 8.290 nan 0.000 0.430 396 Q N -0.657 119.147 119.800 0.008 0.000 2.201 396 Q HA 0.304 4.645 4.340 0.000 0.000 0.217 396 Q C 1.061 177.071 176.000 0.017 0.000 0.860 396 Q CA 0.298 56.108 55.803 0.012 0.000 0.984 396 Q CB 0.472 29.218 28.738 0.014 0.000 1.095 396 Q HN 0.681 nan 8.270 nan 0.000 0.477 397 G N 0.851 109.660 108.800 0.014 0.000 2.284 397 G HA2 -0.277 3.683 3.960 0.000 0.000 0.230 397 G HA3 -0.277 3.683 3.960 0.000 0.000 0.230 397 G C 0.412 175.330 174.900 0.031 0.000 1.021 397 G CA -0.381 44.734 45.100 0.024 0.000 0.619 397 G HN 0.343 nan 8.290 nan 0.000 0.510 398 L N 1.725 122.964 121.223 0.027 0.000 2.821 398 L HA 0.462 4.802 4.340 0.000 0.000 0.239 398 L C 0.760 177.632 176.870 0.003 0.000 1.391 398 L CA -0.511 54.346 54.840 0.029 0.000 1.231 398 L CB 0.007 42.090 42.059 0.039 0.000 1.598 398 L HN 0.315 nan 8.230 nan 0.000 0.428 399 L N 1.656 122.871 121.223 -0.015 0.000 2.360 399 L HA 0.528 4.868 4.340 0.000 0.000 0.276 399 L C 0.246 177.064 176.870 -0.086 0.000 1.121 399 L CA 0.174 54.983 54.840 -0.051 0.000 0.845 399 L CB 0.889 42.916 42.059 -0.053 0.000 1.143 399 L HN 0.236 nan 8.230 nan 0.000 0.452 400 A N 6.049 128.770 122.820 -0.164 0.000 2.340 400 A HA 0.636 4.956 4.320 0.000 0.000 0.297 400 A C -1.338 176.088 177.584 -0.263 0.000 1.195 400 A CA -0.456 51.423 52.037 -0.264 0.000 0.769 400 A CB 0.708 19.385 19.000 -0.539 0.000 1.163 400 A HN 0.624 nan 8.150 nan 0.000 0.472 401 L N 5.695 126.823 121.223 -0.158 0.000 2.295 401 L HA 0.511 4.851 4.340 0.000 0.000 0.281 401 L C -2.224 174.606 176.870 -0.066 0.000 1.018 401 L CA -1.559 53.224 54.840 -0.094 0.000 0.841 401 L CB 1.796 43.831 42.059 -0.041 0.000 1.218 401 L HN 0.477 nan 8.230 nan 0.000 0.424 402 P HA 0.296 nan 4.420 nan 0.000 0.284 402 P C -1.419 175.980 177.300 0.165 0.000 1.258 402 P CA -0.705 62.381 63.100 -0.024 0.000 0.824 402 P CB 2.294 33.873 31.700 -0.202 0.000 1.038 403 L N 3.122 124.428 121.223 0.138 0.000 2.356 403 L HA 0.534 4.874 4.340 0.000 0.000 0.277 403 L C -1.157 175.830 176.870 0.195 0.000 0.996 403 L CA -0.898 54.052 54.840 0.183 0.000 0.822 403 L CB 1.363 43.493 42.059 0.120 0.000 1.256 403 L HN 0.221 nan 8.230 nan 0.000 0.413 404 L N 5.022 126.404 121.223 0.265 0.000 2.322 404 L HA 0.933 5.273 4.340 0.000 0.000 0.281 404 L C -0.758 176.274 176.870 0.270 0.000 1.014 404 L CA -0.087 54.913 54.840 0.267 0.000 0.815 404 L CB 1.608 43.866 42.059 0.333 0.000 1.247 404 L HN 0.755 nan 8.230 nan 0.000 0.421 405 A N 3.354 126.330 122.820 0.260 0.000 2.343 405 A HA 0.943 5.263 4.320 0.000 0.000 0.316 405 A C -0.343 177.414 177.584 0.289 0.000 1.104 405 A CA 0.129 52.309 52.037 0.239 0.000 0.768 405 A CB 1.271 20.382 19.000 0.186 0.000 1.213 405 A HN 0.986 nan 8.150 nan 0.000 0.456 406 G N -0.181 108.768 108.800 0.248 0.000 2.677 406 G HA2 0.526 4.486 3.960 0.000 0.000 0.291 406 G HA3 0.526 4.486 3.960 0.000 0.000 0.291 406 G C -1.898 173.017 174.900 0.024 0.000 1.435 406 G CA -0.428 44.825 45.100 0.255 0.000 0.826 406 G HN 0.856 nan 8.290 nan 0.000 0.491 407 Y N 1.047 121.341 120.300 -0.010 0.000 2.335 407 Y HA 0.527 5.077 4.550 0.000 0.000 0.338 407 Y C -0.914 174.851 175.900 -0.226 0.000 0.977 407 Y CA -0.921 57.115 58.100 -0.106 0.000 1.114 407 Y CB 2.030 40.526 38.460 0.059 0.000 1.182 407 Y HN 0.452 nan 8.280 nan 0.000 0.463 408 D N 6.876 127.212 120.400 -0.106 0.000 2.359 408 D HA 0.118 4.758 4.640 0.000 0.000 0.230 408 D C 1.093 177.412 176.300 0.032 0.000 1.118 408 D CA -0.329 53.600 54.000 -0.118 0.000 0.844 408 D CB 0.711 41.343 40.800 -0.281 0.000 1.059 408 D HN 0.710 nan 8.370 nan 0.000 0.493 409 I N 1.345 121.811 120.570 -0.174 0.000 2.286 409 I HA -0.188 3.982 4.170 0.000 0.000 0.248 409 I C 1.111 177.136 176.117 -0.154 0.000 1.115 409 I CA 1.009 62.152 61.300 -0.261 0.000 1.392 409 I CB -0.561 37.069 38.000 -0.617 0.000 1.065 409 I HN 0.356 nan 8.210 nan 0.000 0.418 410 H N 1.884 120.942 119.070 -0.020 0.000 2.546 410 H HA 0.345 4.901 4.556 0.000 0.000 0.277 410 H C 1.399 176.724 175.328 -0.006 0.000 1.004 410 H CA 0.038 56.082 56.048 -0.007 0.000 1.231 410 H CB -0.102 29.664 29.762 0.006 0.000 1.382 410 H HN 0.484 nan 8.280 nan 0.000 0.580 411 A N 1.002 123.858 122.820 0.059 0.000 2.498 411 A HA 0.046 4.366 4.320 0.000 0.000 0.239 411 A C 1.729 179.318 177.584 0.008 0.000 1.068 411 A CA 0.318 52.358 52.037 0.005 0.000 0.766 411 A CB 0.190 19.137 19.000 -0.089 0.000 1.003 411 A HN 0.519 nan 8.150 nan 0.000 0.497 412 S N 1.196 116.898 115.700 0.002 0.000 2.368 412 S HA -0.133 4.337 4.470 0.000 0.000 0.225 412 S C 0.450 175.046 174.600 -0.007 0.000 1.030 412 S CA 1.518 59.720 58.200 0.004 0.000 0.999 412 S CB -0.372 62.829 63.200 0.002 0.000 0.844 412 S HN 0.797 nan 8.310 nan 0.000 0.459 413 D N 2.179 122.561 120.400 -0.030 0.000 2.303 413 D HA 0.409 5.049 4.640 0.000 0.000 0.236 413 D C -1.603 174.658 176.300 -0.064 0.000 1.068 413 D CA -2.447 51.531 54.000 -0.037 0.000 0.830 413 D CB 1.918 42.691 40.800 -0.044 0.000 1.109 413 D HN -0.026 nan 8.370 nan 0.000 0.496 414 P HA -0.182 nan 4.420 nan 0.000 0.217 414 P C 1.055 178.299 177.300 -0.092 0.000 1.150 414 P CA 1.013 64.114 63.100 0.002 0.000 0.832 414 P CB 0.375 32.116 31.700 0.067 0.000 0.787 415 Q N 0.482 120.236 119.800 -0.078 0.000 2.124 415 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 415 Q C 2.068 177.965 176.000 -0.172 0.000 0.977 415 Q CA 1.996 57.737 55.803 -0.103 0.000 0.850 415 Q CB -0.803 27.901 28.738 -0.057 0.000 0.901 415 Q HN 0.403 nan 8.270 nan 0.000 0.429 416 S N -0.784 114.817 115.700 -0.165 0.000 2.597 416 S HA 0.364 4.834 4.470 0.000 0.000 0.224 416 S C 1.708 176.142 174.600 -0.276 0.000 0.955 416 S CA 0.289 58.383 58.200 -0.176 0.000 0.933 416 S CB 0.391 63.526 63.200 -0.108 0.000 0.788 416 S HN 0.292 nan 8.310 nan 0.000 0.488 417 A N 1.995 124.557 122.820 -0.430 0.000 1.933 417 A HA 0.323 4.643 4.320 0.000 0.000 0.218 417 A C 1.571 178.712 177.584 -0.739 0.000 1.175 417 A CA 0.904 52.546 52.037 -0.658 0.000 0.628 417 A CB -1.426 16.908 19.000 -1.111 0.000 0.814 417 A HN 0.696 nan 8.150 nan 0.000 0.444 418 G N -0.024 108.355 108.800 -0.700 0.000 2.432 418 G HA2 0.426 4.386 3.960 0.000 0.000 0.239 418 G HA3 0.426 4.386 3.960 0.000 0.000 0.239 418 G C -0.095 174.615 174.900 -0.316 0.000 1.291 418 G CA -0.400 44.423 45.100 -0.462 0.000 0.863 418 G HN 0.349 nan 8.290 nan 0.000 0.560 419 R N 1.016 121.350 120.500 -0.278 0.000 2.744 419 R HA 0.510 4.850 4.340 0.000 0.000 0.279 419 R C -0.915 175.389 176.300 0.006 0.000 0.977 419 R CA -0.814 55.169 56.100 -0.194 0.000 0.906 419 R CB 2.202 32.226 30.300 -0.461 0.000 1.197 419 R HN 0.460 nan 8.270 nan 0.000 0.463 420 I N 1.773 122.378 120.570 0.059 0.000 2.466 420 I HA 0.409 4.580 4.170 0.000 0.000 0.289 420 I C -0.657 175.528 176.117 0.113 0.000 1.026 420 I CA -1.038 60.322 61.300 0.101 0.000 1.078 420 I CB 2.369 40.399 38.000 0.049 0.000 1.249 420 I HN 0.082 nan 8.210 nan 0.000 0.429 421 V N 4.573 124.577 119.914 0.150 0.000 2.638 421 V HA 0.504 4.624 4.120 0.000 0.000 0.306 421 V C -0.158 175.919 176.094 -0.027 0.000 1.052 421 V CA -0.546 61.793 62.300 0.064 0.000 0.885 421 V CB 2.114 34.008 31.823 0.119 0.000 0.999 421 V HN 0.849 nan 8.190 nan 0.000 0.424 422 S N 3.547 119.139 115.700 -0.180 0.000 2.578 422 S HA 0.882 5.352 4.470 0.000 0.000 0.301 422 S C -1.095 173.252 174.600 -0.423 0.000 1.091 422 S CA -0.627 57.493 58.200 -0.134 0.000 1.032 422 S CB 1.730 64.891 63.200 -0.064 0.000 1.064 422 S HN 0.339 nan 8.310 nan 0.000 0.508 423 F N 1.090 121.065 119.950 0.042 0.000 2.520 423 F HA 0.447 4.975 4.527 0.000 0.000 0.322 423 F C 0.210 176.010 175.800 -0.000 0.000 1.103 423 F CA -0.775 57.253 58.000 0.046 0.000 0.926 423 F CB 1.720 40.741 39.000 0.036 0.000 1.154 423 F HN 0.757 nan 8.300 nan 0.000 0.453 424 D N 1.236 121.705 120.400 0.115 0.000 2.432 424 D HA 0.423 5.063 4.640 0.000 0.000 0.258 424 D C 0.894 177.240 176.300 0.078 0.000 1.146 424 D CA -0.562 53.471 54.000 0.055 0.000 1.015 424 D CB 1.004 41.804 40.800 -0.000 0.000 1.107 424 D HN 0.536 nan 8.370 nan 0.000 0.529 425 A N 0.159 122.999 122.820 0.032 0.000 2.131 425 A HA 0.097 4.417 4.320 0.000 0.000 0.220 425 A C 1.935 179.542 177.584 0.038 0.000 1.158 425 A CA 1.655 53.705 52.037 0.021 0.000 0.665 425 A CB -1.040 17.959 19.000 -0.002 0.000 0.795 425 A HN 0.695 nan 8.150 nan 0.000 0.460 426 A N -2.180 120.669 122.820 0.048 0.000 2.275 426 A HA 0.448 4.768 4.320 0.000 0.000 0.212 426 A C 1.712 179.355 177.584 0.098 0.000 1.201 426 A CA 1.063 53.133 52.037 0.055 0.000 0.843 426 A CB -0.680 18.340 19.000 0.033 0.000 0.873 426 A HN 1.760 nan 8.150 nan 0.000 0.492 427 G N -1.480 107.412 108.800 0.152 0.000 2.194 427 G HA2 -0.070 3.890 3.960 0.000 0.000 0.236 427 G HA3 -0.070 3.890 3.960 0.000 0.000 0.236 427 G C 0.818 175.915 174.900 0.327 0.000 0.987 427 G CA 0.127 45.383 45.100 0.259 0.000 0.635 427 G HN 1.486 nan 8.290 nan 0.000 0.520 428 G N 0.819 109.710 108.800 0.153 0.000 2.353 428 G HA2 0.414 4.374 3.960 0.000 0.000 0.239 428 G HA3 0.414 4.374 3.960 0.000 0.000 0.239 428 G C 0.556 175.440 174.900 -0.026 0.000 1.295 428 G CA 0.594 45.694 45.100 0.001 0.000 0.884 428 G HN 1.068 nan 8.290 nan 0.000 0.537 429 W N 1.815 123.027 121.300 -0.146 0.000 2.781 429 W HA 0.675 5.335 4.660 0.000 0.000 0.345 429 W C -1.019 175.315 176.519 -0.308 0.000 1.085 429 W CA -1.777 55.294 57.345 -0.456 0.000 1.198 429 W CB 1.388 30.504 29.460 -0.574 0.000 1.423 429 W HN 0.468 nan 8.180 nan 0.000 0.532 430 N N 1.425 119.969 118.700 -0.259 0.000 2.336 430 N HA 0.451 5.191 4.740 0.000 0.000 0.290 430 N C -1.641 173.855 175.510 -0.023 0.000 1.058 430 N CA -0.536 52.383 53.050 -0.217 0.000 0.865 430 N CB 1.977 40.326 38.487 -0.230 0.000 1.581 430 N HN 0.432 nan 8.380 nan 0.000 0.480 431 I N 1.648 122.263 120.570 0.075 0.000 2.428 431 I HA 0.222 4.392 4.170 0.000 0.000 0.289 431 I C 0.273 176.392 176.117 0.002 0.000 1.019 431 I CA -0.632 60.734 61.300 0.110 0.000 1.351 431 I CB 1.038 39.153 38.000 0.192 0.000 1.412 431 I HN 0.355 nan 8.210 nan 0.000 0.513 432 E N 6.474 126.661 120.200 -0.021 0.000 2.070 432 E HA 0.042 4.392 4.350 0.000 0.000 0.282 432 E C 0.441 176.984 176.600 -0.096 0.000 1.104 432 E CA -0.072 56.277 56.400 -0.085 0.000 0.876 432 E CB 0.853 30.489 29.700 -0.107 0.000 1.055 432 E HN 0.444 nan 8.360 nan 0.000 0.401 433 E N 2.534 122.670 120.200 -0.107 0.000 2.170 433 E HA -0.086 4.264 4.350 0.000 0.000 0.191 433 E C 1.052 177.577 176.600 -0.126 0.000 0.981 433 E CA 0.374 56.721 56.400 -0.089 0.000 0.830 433 E CB 0.177 29.835 29.700 -0.070 0.000 0.775 433 E HN 0.488 nan 8.360 nan 0.000 0.470 434 E N 0.360 120.425 120.200 -0.225 0.000 2.331 434 E HA -0.112 4.238 4.350 0.000 0.000 0.199 434 E C 0.983 177.331 176.600 -0.420 0.000 1.008 434 E CA 1.006 57.199 56.400 -0.344 0.000 0.843 434 E CB -0.018 29.344 29.700 -0.564 0.000 0.761 434 E HN 0.460 nan 8.360 nan 0.000 0.507 435 G N 0.270 108.872 108.800 -0.329 0.000 2.213 435 G HA2 -0.264 3.696 3.960 0.000 0.000 0.226 435 G HA3 -0.264 3.696 3.960 0.000 0.000 0.226 435 G C -0.035 174.698 174.900 -0.278 0.000 0.992 435 G CA 0.392 45.357 45.100 -0.226 0.000 0.632 435 G HN 0.320 nan 8.290 nan 0.000 0.511 436 Y N -2.084 118.031 120.300 -0.308 0.000 2.689 436 Y HA 0.852 5.402 4.550 0.000 0.000 0.333 436 Y C -0.740 175.087 175.900 -0.122 0.000 1.208 436 Y CA -1.088 56.885 58.100 -0.212 0.000 1.055 436 Y CB 0.939 39.218 38.460 -0.302 0.000 1.304 436 Y HN 0.536 nan 8.280 nan 0.000 0.455 437 Q N 1.429 121.270 119.800 0.069 0.000 2.702 437 Q HA 0.862 5.203 4.340 0.000 0.000 0.289 437 Q C -2.112 173.943 176.000 0.092 0.000 0.923 437 Q CA -0.055 55.765 55.803 0.027 0.000 0.787 437 Q CB 2.359 31.077 28.738 -0.033 0.000 1.476 437 Q HN 1.454 nan 8.270 nan 0.000 0.402 438 A N 0.629 123.488 122.820 0.065 0.000 2.587 438 A HA 0.918 5.238 4.320 0.000 0.000 0.293 438 A C -1.332 176.273 177.584 0.035 0.000 1.087 438 A CA -0.009 52.066 52.037 0.062 0.000 0.692 438 A CB 1.373 20.415 19.000 0.071 0.000 1.291 438 A HN 1.425 nan 8.150 nan 0.000 0.407 439 V N -2.057 117.877 119.914 0.034 0.000 3.147 439 V HA 1.026 5.146 4.120 0.000 0.000 0.306 439 V C 0.152 176.255 176.094 0.015 0.000 1.209 439 V CA 0.015 62.325 62.300 0.018 0.000 1.023 439 V CB 0.947 32.786 31.823 0.026 0.000 1.059 439 V HN 2.935 nan 8.190 nan 0.000 0.435 440 G N 1.828 110.627 108.800 -0.002 0.000 2.462 440 G HA2 0.174 4.134 3.960 0.000 0.000 0.685 440 G HA3 0.174 4.134 3.960 0.000 0.000 0.685 440 G C 0.477 175.373 174.900 -0.006 0.000 1.295 440 G CA 0.342 45.443 45.100 0.001 0.000 0.941 440 G HN 2.267 nan 8.290 nan 0.000 0.554 441 S N -1.225 114.479 115.700 0.007 0.000 2.442 441 S HA 0.161 4.631 4.470 0.000 0.000 0.236 441 S C 2.011 176.636 174.600 0.042 0.000 1.007 441 S CA 1.955 60.162 58.200 0.012 0.000 0.965 441 S CB 0.077 63.297 63.200 0.034 0.000 0.773 441 S HN 2.109 nan 8.310 nan 0.000 0.504 442 G N 1.155 110.002 108.800 0.079 0.000 3.393 442 G HA2 0.255 4.215 3.960 0.000 0.000 0.255 442 G HA3 0.255 4.215 3.960 0.000 0.000 0.255 442 G C 1.166 176.114 174.900 0.079 0.000 1.097 442 G CA 0.304 45.512 45.100 0.179 0.000 0.780 442 G HN 0.603 nan 8.290 nan 0.000 0.540 443 S N 0.276 115.972 115.700 -0.007 0.000 2.400 443 S HA -0.106 4.364 4.470 0.000 0.000 0.232 443 S C 2.154 176.713 174.600 -0.068 0.000 1.025 443 S CA 0.828 59.018 58.200 -0.017 0.000 0.993 443 S CB -0.181 63.006 63.200 -0.022 0.000 0.808 443 S HN 0.115 nan 8.310 nan 0.000 0.478 444 L N 0.315 121.402 121.223 -0.227 0.000 2.072 444 L HA 0.208 4.548 4.340 0.000 0.000 0.205 444 L C 2.245 178.992 176.870 -0.205 0.000 1.079 444 L CA 1.438 56.108 54.840 -0.283 0.000 0.752 444 L CB -1.072 40.701 42.059 -0.477 0.000 0.906 444 L HN 0.257 nan 8.230 nan 0.000 0.436 445 F N -0.419 119.536 119.950 0.008 0.000 2.102 445 F HA -0.191 4.336 4.527 0.000 0.000 0.298 445 F C 2.517 178.322 175.800 0.009 0.000 1.105 445 F CA 1.058 59.061 58.000 0.005 0.000 1.239 445 F CB -1.557 37.440 39.000 -0.005 0.000 0.991 445 F HN 0.079 nan 8.300 nan 0.000 0.474 446 A N -0.233 122.701 122.820 0.189 0.000 1.902 446 A HA -0.198 4.122 4.320 0.000 0.000 0.217 446 A C 2.274 179.901 177.584 0.072 0.000 1.181 446 A CA 1.689 53.795 52.037 0.115 0.000 0.623 446 A CB -0.702 18.358 19.000 0.101 0.000 0.818 446 A HN 0.331 nan 8.150 nan 0.000 0.443 447 K N -0.340 120.107 120.400 0.077 0.000 2.057 447 K HA -0.069 4.251 4.320 0.000 0.000 0.206 447 K C 2.332 178.972 176.600 0.067 0.000 1.050 447 K CA 1.429 57.783 56.287 0.112 0.000 0.935 447 K CB -0.135 32.438 32.500 0.121 0.000 0.715 447 K HN 0.442 nan 8.250 nan 0.000 0.439 448 S N 0.101 115.837 115.700 0.060 0.000 2.402 448 S HA -0.121 4.349 4.470 0.000 0.000 0.229 448 S C 1.920 176.534 174.600 0.024 0.000 1.021 448 S CA 1.239 59.471 58.200 0.054 0.000 0.974 448 S CB -0.112 63.135 63.200 0.077 0.000 0.800 448 S HN 0.317 nan 8.310 nan 0.000 0.484 449 S N 1.334 117.051 115.700 0.028 0.000 2.355 449 S HA -0.001 4.469 4.470 0.000 0.000 0.222 449 S C 1.910 176.464 174.600 -0.076 0.000 1.031 449 S CA 1.047 59.252 58.200 0.008 0.000 0.993 449 S CB -0.311 62.915 63.200 0.043 0.000 0.859 449 S HN 0.442 nan 8.310 nan 0.000 0.453 450 M N 0.970 120.459 119.600 -0.184 0.000 2.213 450 M HA -0.072 4.408 4.480 0.000 0.000 0.263 450 M C 2.288 178.258 176.300 -0.550 0.000 1.062 450 M CA 1.373 56.420 55.300 -0.422 0.000 1.105 450 M CB -0.342 31.816 32.600 -0.736 0.000 1.385 450 M HN 0.313 nan 8.290 nan 0.000 0.417 451 K N 0.501 120.656 120.400 -0.410 0.000 2.160 451 K HA -0.193 4.127 4.320 0.000 0.000 0.206 451 K C 1.833 178.411 176.600 -0.036 0.000 1.047 451 K CA 1.251 57.450 56.287 -0.146 0.000 0.930 451 K CB 0.198 32.724 32.500 0.042 0.000 0.720 451 K HN 0.119 nan 8.250 nan 0.000 0.450 452 K N 0.379 120.756 120.400 -0.038 0.000 2.128 452 K HA 0.034 4.354 4.320 0.000 0.000 0.202 452 K C 2.022 178.626 176.600 0.007 0.000 1.050 452 K CA 0.776 57.064 56.287 0.003 0.000 0.966 452 K CB -0.050 32.455 32.500 0.008 0.000 0.759 452 K HN 0.221 nan 8.250 nan 0.000 0.454 453 L N 0.088 121.303 121.223 -0.013 0.000 2.478 453 L HA -0.055 4.285 4.340 0.000 0.000 0.223 453 L C 2.171 179.068 176.870 0.044 0.000 1.140 453 L CA 0.325 55.167 54.840 0.004 0.000 0.842 453 L CB -0.416 41.639 42.059 -0.007 0.000 0.953 453 L HN 0.035 nan 8.230 nan 0.000 0.452 454 Y N 1.754 121.984 120.300 -0.116 0.000 2.165 454 Y HA -0.327 4.223 4.550 0.000 0.000 0.286 454 Y C 2.960 178.863 175.900 0.004 0.000 1.155 454 Y CA 1.345 59.407 58.100 -0.064 0.000 1.164 454 Y CB -0.422 38.010 38.460 -0.047 0.000 0.978 454 Y HN 0.303 nan 8.280 nan 0.000 0.513 455 S N -0.498 115.186 115.700 -0.027 0.000 2.420 455 S HA -0.284 4.186 4.470 0.000 0.000 0.237 455 S C 1.617 176.145 174.600 -0.120 0.000 1.023 455 S CA 1.561 59.704 58.200 -0.095 0.000 0.991 455 S CB -0.665 62.527 63.200 -0.013 0.000 0.792 455 S HN 0.683 nan 8.310 nan 0.000 0.488 456 Q N 0.641 120.388 119.800 -0.089 0.000 2.482 456 Q HA 0.185 4.525 4.340 0.000 0.000 0.209 456 Q C -0.323 175.619 176.000 -0.098 0.000 0.961 456 Q CA 0.166 55.925 55.803 -0.073 0.000 0.945 456 Q CB -0.023 28.690 28.738 -0.043 0.000 1.012 456 Q HN 0.430 nan 8.270 nan 0.000 0.515 457 V N 1.495 121.303 119.914 -0.177 0.000 2.432 457 V HA 0.072 4.192 4.120 0.000 0.000 0.271 457 V C 0.950 176.962 176.094 -0.135 0.000 1.046 457 V CA 0.557 62.765 62.300 -0.154 0.000 0.945 457 V CB 1.165 32.864 31.823 -0.206 0.000 0.992 457 V HN 0.335 nan 8.190 nan 0.000 0.471 458 T N -0.377 114.145 114.554 -0.052 0.000 3.080 458 T HA 0.312 4.662 4.350 0.000 0.000 0.280 458 T C -0.088 174.642 174.700 0.051 0.000 0.926 458 T CA 0.309 62.400 62.100 -0.015 0.000 0.883 458 T CB 0.082 68.936 68.868 -0.023 0.000 1.194 458 T HN 0.772 nan 8.240 nan 0.000 0.541 459 D N -1.417 119.015 120.400 0.053 0.000 2.725 459 D HA 0.474 5.114 4.640 0.000 0.000 0.292 459 D C 1.306 177.492 176.300 -0.189 0.000 1.288 459 D CA -0.438 53.622 54.000 0.099 0.000 0.784 459 D CB 0.338 41.161 40.800 0.038 0.000 1.308 459 D HN -0.059 nan 8.370 nan 0.000 0.429 460 G N -0.362 108.140 108.800 -0.495 0.000 2.505 460 G HA2 -0.322 3.638 3.960 0.000 0.000 0.220 460 G HA3 -0.322 3.638 3.960 0.000 0.000 0.220 460 G C 0.885 175.485 174.900 -0.501 0.000 1.145 460 G CA 1.323 45.740 45.100 -1.138 0.000 0.761 460 G HN 0.617 nan 8.290 nan 0.000 0.571 461 D N 0.336 120.588 120.400 -0.248 0.000 2.144 461 D HA -0.099 4.541 4.640 0.000 0.000 0.200 461 D C 2.998 179.221 176.300 -0.129 0.000 0.978 461 D CA 1.535 55.441 54.000 -0.156 0.000 0.833 461 D CB -0.117 40.625 40.800 -0.096 0.000 0.961 461 D HN 0.494 nan 8.370 nan 0.000 0.470 462 S N 0.181 115.812 115.700 -0.115 0.000 2.371 462 S HA -0.053 4.417 4.470 0.000 0.000 0.224 462 S C 2.284 176.838 174.600 -0.077 0.000 1.029 462 S CA 1.240 59.393 58.200 -0.079 0.000 0.978 462 S CB -0.788 62.375 63.200 -0.062 0.000 0.833 462 S HN 0.203 nan 8.310 nan 0.000 0.466 463 G N 1.791 110.521 108.800 -0.117 0.000 2.442 463 G HA2 -0.129 3.831 3.960 0.000 0.000 0.219 463 G HA3 -0.129 3.831 3.960 0.000 0.000 0.219 463 G C 1.391 176.259 174.900 -0.052 0.000 1.141 463 G CA 1.022 46.088 45.100 -0.058 0.000 0.763 463 G HN 0.501 nan 8.290 nan 0.000 0.554 464 L N -0.063 121.087 121.223 -0.122 0.000 2.217 464 L HA 0.257 4.597 4.340 0.000 0.000 0.211 464 L C 2.609 179.458 176.870 -0.035 0.000 1.107 464 L CA 1.314 56.112 54.840 -0.069 0.000 0.783 464 L CB -0.242 41.760 42.059 -0.096 0.000 0.919 464 L HN 0.140 nan 8.230 nan 0.000 0.442 465 R N -1.087 119.387 120.500 -0.044 0.000 2.073 465 R HA -0.066 4.274 4.340 0.000 0.000 0.229 465 R C 2.067 178.362 176.300 -0.008 0.000 1.120 465 R CA 1.516 57.597 56.100 -0.031 0.000 0.967 465 R CB -0.205 30.070 30.300 -0.042 0.000 0.862 465 R HN 0.316 nan 8.270 nan 0.000 0.436 466 V N 1.191 121.107 119.914 0.003 0.000 2.469 466 V HA -0.235 3.885 4.120 0.000 0.000 0.251 466 V C 2.395 178.512 176.094 0.038 0.000 1.064 466 V CA 1.868 64.182 62.300 0.023 0.000 1.066 466 V CB -0.529 31.323 31.823 0.048 0.000 0.667 466 V HN 0.466 nan 8.190 nan 0.000 0.461 467 A N -0.400 122.448 122.820 0.046 0.000 1.872 467 A HA -0.110 4.210 4.320 0.000 0.000 0.214 467 A C 2.301 179.923 177.584 0.064 0.000 1.187 467 A CA 1.731 53.804 52.037 0.061 0.000 0.614 467 A CB -0.527 18.513 19.000 0.065 0.000 0.826 467 A HN 0.337 nan 8.150 nan 0.000 0.442 468 V N 0.006 119.952 119.914 0.053 0.000 2.809 468 V HA -0.184 3.936 4.120 0.000 0.000 0.256 468 V C 2.340 178.494 176.094 0.100 0.000 1.080 468 V CA 2.046 64.391 62.300 0.074 0.000 1.102 468 V CB -0.518 31.335 31.823 0.051 0.000 0.705 468 V HN 0.708 nan 8.190 nan 0.000 0.475 469 E N 0.235 120.478 120.200 0.072 0.000 2.076 469 E HA -0.097 4.253 4.350 0.000 0.000 0.190 469 E C 2.314 178.997 176.600 0.138 0.000 0.979 469 E CA 0.956 57.412 56.400 0.094 0.000 0.807 469 E CB -0.140 29.581 29.700 0.035 0.000 0.761 469 E HN 0.553 nan 8.360 nan 0.000 0.454 470 A N 0.750 123.624 122.820 0.091 0.000 1.972 470 A HA -0.160 4.160 4.320 0.000 0.000 0.219 470 A C 1.997 179.644 177.584 0.104 0.000 1.169 470 A CA 0.941 53.027 52.037 0.082 0.000 0.635 470 A CB -0.363 18.665 19.000 0.048 0.000 0.810 470 A HN 0.272 nan 8.150 nan 0.000 0.446 471 L N -2.201 119.090 121.223 0.113 0.000 2.313 471 L HA 0.010 4.350 4.340 0.000 0.000 0.214 471 L C 2.139 179.073 176.870 0.107 0.000 1.119 471 L CA 1.336 56.238 54.840 0.104 0.000 0.809 471 L CB -0.856 41.264 42.059 0.101 0.000 0.933 471 L HN 0.586 nan 8.230 nan 0.000 0.449 472 Y N 0.083 120.401 120.300 0.029 0.000 2.220 472 Y HA -0.195 4.355 4.550 0.000 0.000 0.291 472 Y C 2.240 178.140 175.900 0.000 0.000 1.129 472 Y CA 1.636 59.745 58.100 0.017 0.000 1.161 472 Y CB -0.014 38.456 38.460 0.017 0.000 0.997 472 Y HN 0.218 nan 8.280 nan 0.000 0.522 473 D N 0.074 120.512 120.400 0.063 0.000 2.144 473 D HA -0.157 4.483 4.640 0.000 0.000 0.199 473 D C 2.242 178.494 176.300 -0.080 0.000 0.984 473 D CA 1.378 55.368 54.000 -0.017 0.000 0.834 473 D CB -0.454 40.390 40.800 0.073 0.000 0.955 473 D HN 0.476 nan 8.370 nan 0.000 0.465 474 A N 1.008 123.837 122.820 0.014 0.000 1.933 474 A HA -0.028 4.292 4.320 0.000 0.000 0.218 474 A C 2.281 179.833 177.584 -0.053 0.000 1.175 474 A CA 1.979 54.060 52.037 0.074 0.000 0.628 474 A CB -0.531 18.548 19.000 0.131 0.000 0.814 474 A HN 0.231 nan 8.150 nan 0.000 0.444 475 A N -0.652 122.096 122.820 -0.120 0.000 2.066 475 A HA -0.083 4.238 4.320 0.000 0.000 0.218 475 A C 1.777 179.215 177.584 -0.244 0.000 1.157 475 A CA 1.772 53.712 52.037 -0.161 0.000 0.670 475 A CB -0.446 18.449 19.000 -0.174 0.000 0.804 475 A HN 0.451 nan 8.150 nan 0.000 0.453 476 D N 0.075 120.276 120.400 -0.333 0.000 2.144 476 D HA -0.090 4.550 4.640 0.000 0.000 0.200 476 D C 0.745 176.852 176.300 -0.322 0.000 0.978 476 D CA 1.240 55.039 54.000 -0.336 0.000 0.833 476 D CB -0.011 40.582 40.800 -0.344 0.000 0.961 476 D HN 0.400 nan 8.370 nan 0.000 0.470 477 D N -0.703 119.419 120.400 -0.464 0.000 2.398 477 D HA 0.057 4.697 4.640 0.000 0.000 0.210 477 D C -0.342 175.694 176.300 -0.439 0.000 1.094 477 D CA 0.056 53.653 54.000 -0.673 0.000 0.839 477 D CB 0.652 40.522 40.800 -1.549 0.000 0.963 477 D HN 0.196 nan 8.370 nan 0.000 0.506 478 D N -0.259 120.022 120.400 -0.198 0.000 2.696 478 D HA 0.099 4.739 4.640 0.000 0.000 0.251 478 D C 0.981 177.272 176.300 -0.016 0.000 1.188 478 D CA -0.551 53.456 54.000 0.013 0.000 0.876 478 D CB 1.644 42.551 40.800 0.179 0.000 1.334 478 D HN -0.208 nan 8.370 nan 0.000 0.540 479 S N 2.262 117.960 115.700 -0.003 0.000 2.515 479 S HA 0.014 4.484 4.470 0.000 0.000 0.231 479 S C 1.766 176.370 174.600 0.006 0.000 0.987 479 S CA 0.463 58.655 58.200 -0.012 0.000 0.936 479 S CB 0.027 63.222 63.200 -0.008 0.000 0.766 479 S HN 0.466 nan 8.310 nan 0.000 0.528 480 A N 1.069 123.908 122.820 0.032 0.000 2.123 480 A HA 0.268 4.588 4.320 0.000 0.000 0.214 480 A C 1.071 178.676 177.584 0.034 0.000 1.152 480 A CA 0.428 52.491 52.037 0.044 0.000 0.728 480 A CB -0.331 18.714 19.000 0.075 0.000 0.814 480 A HN 0.427 nan 8.150 nan 0.000 0.464 481 T N 0.724 115.293 114.554 0.024 0.000 2.767 481 T HA 0.517 4.867 4.350 0.000 0.000 0.284 481 T C 0.285 174.975 174.700 -0.017 0.000 0.973 481 T CA 0.063 62.172 62.100 0.015 0.000 0.996 481 T CB 1.441 70.324 68.868 0.026 0.000 0.927 481 T HN 0.324 nan 8.240 nan 0.000 0.456 482 G N 1.666 110.456 108.800 -0.017 0.000 2.348 482 G HA2 0.593 4.553 3.960 0.000 0.000 0.312 482 G HA3 0.593 4.553 3.960 0.000 0.000 0.312 482 G C 0.310 175.186 174.900 -0.041 0.000 1.126 482 G CA -0.626 44.452 45.100 -0.037 0.000 0.865 482 G HN 0.854 nan 8.290 nan 0.000 0.474 483 G N 1.047 109.808 108.800 -0.065 0.000 2.568 483 G HA2 0.699 4.660 3.960 0.000 0.000 0.293 483 G HA3 0.699 4.660 3.960 0.000 0.000 0.293 483 G C -2.224 172.657 174.900 -0.031 0.000 1.347 483 G CA -1.155 43.919 45.100 -0.042 0.000 1.039 483 G HN 0.582 nan 8.290 nan 0.000 0.523 484 P HA 0.094 nan 4.420 nan 0.000 0.266 484 P C -1.061 176.107 177.300 -0.220 0.000 1.215 484 P CA 0.045 63.077 63.100 -0.113 0.000 0.763 484 P CB 0.971 32.737 31.700 0.110 0.000 0.806 485 D N 3.918 124.086 120.400 -0.386 0.000 2.411 485 D HA 0.061 4.701 4.640 0.000 0.000 0.225 485 D C 0.829 176.923 176.300 -0.345 0.000 1.156 485 D CA -0.414 53.416 54.000 -0.282 0.000 0.874 485 D CB 0.493 41.155 40.800 -0.229 0.000 1.034 485 D HN 0.013 nan 8.370 nan 0.000 0.502 486 L N 4.008 125.127 121.223 -0.173 0.000 2.395 486 L HA -0.042 4.298 4.340 0.000 0.000 0.218 486 L C 2.274 179.124 176.870 -0.034 0.000 1.130 486 L CA 0.565 55.365 54.840 -0.067 0.000 0.826 486 L CB -0.237 41.839 42.059 0.028 0.000 0.941 486 L HN 0.350 nan 8.230 nan 0.000 0.451 487 V N -0.952 118.931 119.914 -0.051 0.000 2.488 487 V HA -0.145 3.975 4.120 0.000 0.000 0.246 487 V C 2.351 178.429 176.094 -0.026 0.000 1.046 487 V CA 1.378 63.662 62.300 -0.026 0.000 1.053 487 V CB -0.371 31.437 31.823 -0.025 0.000 0.679 487 V HN 0.380 nan 8.190 nan 0.000 0.458 488 R N -0.287 120.179 120.500 -0.058 0.000 2.290 488 R HA 0.292 4.632 4.340 0.000 0.000 0.197 488 R C 1.357 177.635 176.300 -0.037 0.000 0.913 488 R CA 0.629 56.703 56.100 -0.043 0.000 1.040 488 R CB 0.473 30.740 30.300 -0.054 0.000 0.992 488 R HN 0.532 nan 8.270 nan 0.000 0.500 489 G N 2.146 110.892 108.800 -0.089 0.000 2.289 489 G HA2 -0.241 3.719 3.960 0.000 0.000 0.280 489 G HA3 -0.241 3.719 3.960 0.000 0.000 0.280 489 G C -0.127 174.722 174.900 -0.085 0.000 1.089 489 G CA -0.144 44.954 45.100 -0.003 0.000 0.939 489 G HN 0.201 nan 8.290 nan 0.000 0.499 490 I N -0.569 119.744 120.570 -0.429 0.000 2.404 490 I HA 0.745 4.915 4.170 0.000 0.000 0.293 490 I C 0.102 175.869 176.117 -0.583 0.000 0.992 490 I CA -0.924 60.219 61.300 -0.262 0.000 1.149 490 I CB 1.316 39.222 38.000 -0.156 0.000 1.315 490 I HN 0.029 nan 8.210 nan 0.000 0.446 491 F N 4.733 124.692 119.950 0.014 0.000 2.650 491 F HA 0.564 5.092 4.527 0.000 0.000 0.320 491 F C -2.362 173.446 175.800 0.014 0.000 1.091 491 F CA -2.338 55.674 58.000 0.019 0.000 0.962 491 F CB 1.056 40.066 39.000 0.017 0.000 1.363 491 F HN 0.189 nan 8.300 nan 0.000 0.482 492 P HA 0.153 nan 4.420 nan 0.000 0.271 492 P C -0.686 176.675 177.300 0.101 0.000 1.233 492 P CA -0.237 62.933 63.100 0.117 0.000 0.789 492 P CB 0.432 32.199 31.700 0.111 0.000 0.951 493 T N -1.671 112.911 114.554 0.047 0.000 2.895 493 T HA 0.817 5.167 4.350 0.000 0.000 0.283 493 T C -0.591 174.118 174.700 0.015 0.000 1.014 493 T CA -0.770 61.343 62.100 0.022 0.000 1.037 493 T CB 1.490 70.342 68.868 -0.027 0.000 1.006 493 T HN 0.461 nan 8.240 nan 0.000 0.468 494 A N 1.535 124.364 122.820 0.016 0.000 2.566 494 A HA 0.843 5.163 4.320 0.000 0.000 0.292 494 A C -1.208 176.392 177.584 0.027 0.000 1.112 494 A CA -0.846 51.206 52.037 0.025 0.000 0.707 494 A CB 1.933 20.950 19.000 0.029 0.000 1.302 494 A HN 0.923 nan 8.150 nan 0.000 0.409 495 V N 1.278 121.220 119.914 0.047 0.000 2.760 495 V HA 0.566 4.686 4.120 0.000 0.000 0.309 495 V C -0.861 175.285 176.094 0.087 0.000 1.077 495 V CA -0.315 62.021 62.300 0.060 0.000 0.910 495 V CB 1.799 33.664 31.823 0.071 0.000 1.008 495 V HN 0.882 nan 8.190 nan 0.000 0.424 496 I N 5.034 125.659 120.570 0.091 0.000 2.646 496 I HA 0.703 4.873 4.170 0.000 0.000 0.299 496 I C -1.385 174.824 176.117 0.154 0.000 1.036 496 I CA -0.737 60.648 61.300 0.143 0.000 1.074 496 I CB 1.870 39.939 38.000 0.116 0.000 1.258 496 I HN 0.599 nan 8.210 nan 0.000 0.430 497 I N 6.180 126.883 120.570 0.222 0.000 2.548 497 I HA 0.387 4.557 4.170 0.000 0.000 0.287 497 I C -1.534 174.748 176.117 0.275 0.000 1.103 497 I CA -0.511 60.908 61.300 0.200 0.000 1.049 497 I CB 1.698 39.825 38.000 0.213 0.000 1.232 497 I HN 0.573 nan 8.210 nan 0.000 0.429 498 D N 4.703 125.229 120.400 0.210 0.000 2.801 498 D HA 0.507 5.147 4.640 0.000 0.000 0.277 498 D C 1.011 177.213 176.300 -0.164 0.000 1.125 498 D CA -0.522 53.616 54.000 0.230 0.000 1.102 498 D CB 0.687 41.602 40.800 0.190 0.000 1.400 498 D HN 0.343 nan 8.370 nan 0.000 0.601 499 A N -0.592 122.019 122.820 -0.348 0.000 2.032 499 A HA -0.167 4.153 4.320 0.000 0.000 0.221 499 A C 1.191 178.704 177.584 -0.118 0.000 1.165 499 A CA 1.686 53.406 52.037 -0.529 0.000 0.645 499 A CB -0.802 18.046 19.000 -0.254 0.000 0.807 499 A HN 0.518 nan 8.150 nan 0.000 0.453 500 D N -0.650 119.723 120.400 -0.045 0.000 2.336 500 D HA 0.357 4.997 4.640 0.000 0.000 0.229 500 D C 1.070 177.313 176.300 -0.094 0.000 1.061 500 D CA 1.238 55.225 54.000 -0.021 0.000 0.875 500 D CB -0.045 40.747 40.800 -0.014 0.000 0.904 500 D HN 0.641 nan 8.370 nan 0.000 0.525 501 G N 0.377 109.069 108.800 -0.179 0.000 2.592 501 G HA2 0.096 4.056 3.960 0.000 0.000 0.684 501 G HA3 0.096 4.056 3.960 0.000 0.000 0.684 501 G C -0.554 174.214 174.900 -0.220 0.000 1.291 501 G CA -0.531 44.271 45.100 -0.496 0.000 0.891 501 G HN 0.349 nan 8.290 nan 0.000 0.544 502 A N -0.785 121.902 122.820 -0.222 0.000 2.331 502 A HA 0.909 5.229 4.320 0.000 0.000 0.283 502 A C 0.631 178.196 177.584 -0.032 0.000 1.142 502 A CA 0.438 52.438 52.037 -0.061 0.000 0.812 502 A CB 0.815 19.798 19.000 -0.028 0.000 1.074 502 A HN 2.433 nan 8.150 nan 0.000 0.497 503 V N 0.144 120.065 119.914 0.012 0.000 2.888 503 V HA 0.505 4.626 4.120 0.000 0.000 0.309 503 V C -1.023 175.087 176.094 0.026 0.000 1.114 503 V CA -1.137 61.169 62.300 0.011 0.000 0.940 503 V CB 2.017 33.844 31.823 0.006 0.000 1.021 503 V HN 0.755 nan 8.190 nan 0.000 0.426 504 D N 2.861 123.275 120.400 0.022 0.000 2.390 504 D HA 0.322 4.962 4.640 0.000 0.000 0.249 504 D C 0.175 176.483 176.300 0.014 0.000 1.144 504 D CA 0.243 54.257 54.000 0.023 0.000 0.880 504 D CB 2.035 42.850 40.800 0.025 0.000 1.182 504 D HN 0.552 nan 8.370 nan 0.000 0.451 505 V N 5.199 125.119 119.914 0.011 0.000 2.614 505 V HA 0.134 4.254 4.120 0.000 0.000 0.291 505 V C -1.614 174.475 176.094 -0.009 0.000 1.049 505 V CA -1.110 61.189 62.300 -0.002 0.000 1.038 505 V CB 0.861 32.681 31.823 -0.005 0.000 0.980 505 V HN 0.463 nan 8.190 nan 0.000 0.481 506 P HA 0.158 nan 4.420 nan 0.000 0.276 506 P C 0.621 177.893 177.300 -0.046 0.000 1.230 506 P CA -0.240 62.846 63.100 -0.025 0.000 0.776 506 P CB 1.221 32.904 31.700 -0.028 0.000 0.888 507 E N 2.761 122.937 120.200 -0.039 0.000 2.086 507 E HA -0.289 4.061 4.350 0.000 0.000 0.205 507 E C 1.802 178.290 176.600 -0.188 0.000 1.027 507 E CA 2.741 59.097 56.400 -0.072 0.000 0.830 507 E CB -0.322 29.370 29.700 -0.014 0.000 0.751 507 E HN 0.540 nan 8.360 nan 0.000 0.456 508 S N 0.316 115.924 115.700 -0.153 0.000 2.387 508 S HA -0.280 4.190 4.470 0.000 0.000 0.230 508 S C 1.985 176.473 174.600 -0.187 0.000 1.035 508 S CA 1.489 59.578 58.200 -0.185 0.000 1.014 508 S CB -0.501 62.634 63.200 -0.108 0.000 0.836 508 S HN 0.241 nan 8.310 nan 0.000 0.466 509 R N 1.323 121.743 120.500 -0.134 0.000 2.189 509 R HA 0.236 4.576 4.340 0.000 0.000 0.223 509 R C 1.817 178.037 176.300 -0.133 0.000 1.092 509 R CA 1.272 57.304 56.100 -0.112 0.000 0.989 509 R CB -0.780 29.474 30.300 -0.076 0.000 0.876 509 R HN 0.630 nan 8.270 nan 0.000 0.457 510 I N -0.445 120.022 120.570 -0.172 0.000 2.385 510 I HA 0.015 4.185 4.170 0.000 0.000 0.244 510 I C 2.174 178.110 176.117 -0.302 0.000 1.089 510 I CA 0.836 62.037 61.300 -0.165 0.000 1.410 510 I CB -0.354 37.588 38.000 -0.096 0.000 1.117 510 I HN 0.247 nan 8.210 nan 0.000 0.429 511 A N 0.728 123.150 122.820 -0.663 0.000 1.903 511 A HA -0.332 3.988 4.320 0.000 0.000 0.219 511 A C 2.241 179.597 177.584 -0.381 0.000 1.191 511 A CA 2.405 53.804 52.037 -1.064 0.000 0.638 511 A CB -0.869 17.360 19.000 -1.286 0.000 0.823 511 A HN 0.571 nan 8.150 nan 0.000 0.451 512 E N -0.707 119.333 120.200 -0.267 0.000 2.021 512 E HA -0.247 4.103 4.350 0.000 0.000 0.200 512 E C 1.870 178.405 176.600 -0.109 0.000 1.015 512 E CA 1.620 57.932 56.400 -0.147 0.000 0.824 512 E CB -0.344 29.284 29.700 -0.121 0.000 0.762 512 E HN 0.327 nan 8.360 nan 0.000 0.454 513 L N 0.937 122.096 121.223 -0.107 0.000 2.129 513 L HA -0.186 4.155 4.340 0.000 0.000 0.212 513 L C 2.389 179.220 176.870 -0.065 0.000 1.087 513 L CA 2.069 56.863 54.840 -0.077 0.000 0.757 513 L CB -1.014 41.005 42.059 -0.066 0.000 0.896 513 L HN 0.356 nan 8.230 nan 0.000 0.434 514 A N -0.734 122.062 122.820 -0.041 0.000 1.841 514 A HA -0.210 4.111 4.320 0.000 0.000 0.214 514 A C 2.382 179.950 177.584 -0.027 0.000 1.195 514 A CA 1.591 53.639 52.037 0.019 0.000 0.611 514 A CB -0.481 18.651 19.000 0.219 0.000 0.835 514 A HN 0.396 nan 8.150 nan 0.000 0.443 515 R N -0.334 120.167 120.500 0.002 0.000 2.117 515 R HA -0.164 4.176 4.340 0.000 0.000 0.243 515 R C 2.389 178.659 176.300 -0.050 0.000 1.143 515 R CA 1.300 57.397 56.100 -0.007 0.000 0.968 515 R CB -0.547 29.753 30.300 0.000 0.000 0.863 515 R HN 0.534 nan 8.270 nan 0.000 0.444 516 A N 1.211 123.993 122.820 -0.065 0.000 1.902 516 A HA -0.136 4.185 4.320 0.000 0.000 0.217 516 A C 2.162 179.685 177.584 -0.102 0.000 1.181 516 A CA 1.205 53.199 52.037 -0.071 0.000 0.623 516 A CB -0.435 18.525 19.000 -0.067 0.000 0.818 516 A HN 0.187 nan 8.150 nan 0.000 0.443 517 I N -0.288 120.191 120.570 -0.153 0.000 2.226 517 I HA -0.248 3.922 4.170 0.000 0.000 0.245 517 I C 2.279 178.222 176.117 -0.291 0.000 1.100 517 I CA 1.272 62.424 61.300 -0.248 0.000 1.374 517 I CB -0.330 37.441 38.000 -0.383 0.000 1.057 517 I HN 0.318 nan 8.210 nan 0.000 0.413 518 I N 0.475 120.887 120.570 -0.263 0.000 2.226 518 I HA -0.279 3.891 4.170 0.000 0.000 0.245 518 I C 2.547 178.617 176.117 -0.078 0.000 1.100 518 I CA 1.356 62.559 61.300 -0.163 0.000 1.374 518 I CB -0.350 37.615 38.000 -0.057 0.000 1.057 518 I HN 0.211 nan 8.210 nan 0.000 0.413 519 E N 0.714 120.876 120.200 -0.065 0.000 2.077 519 E HA -0.221 4.129 4.350 0.000 0.000 0.193 519 E C 2.290 178.865 176.600 -0.042 0.000 0.989 519 E CA 1.564 57.940 56.400 -0.039 0.000 0.800 519 E CB -0.092 29.587 29.700 -0.034 0.000 0.746 519 E HN 0.250 nan 8.360 nan 0.000 0.452 520 S N -0.534 115.130 115.700 -0.060 0.000 2.368 520 S HA -0.136 4.334 4.470 0.000 0.000 0.225 520 S C 1.932 176.509 174.600 -0.039 0.000 1.030 520 S CA 0.877 59.047 58.200 -0.051 0.000 0.999 520 S CB -0.173 62.989 63.200 -0.063 0.000 0.844 520 S HN 0.160 nan 8.310 nan 0.000 0.459 521 R N 1.064 121.534 120.500 -0.050 0.000 2.096 521 R HA 0.129 4.469 4.340 0.000 0.000 0.235 521 R C 1.197 177.497 176.300 -0.000 0.000 1.127 521 R CA 0.861 56.953 56.100 -0.014 0.000 0.968 521 R CB -1.511 28.794 30.300 0.008 0.000 0.861 521 R HN 0.509 nan 8.270 nan 0.000 0.440 522 S N 0.000 115.695 115.700 -0.008 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.199 58.200 -0.001 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