REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3h6f_1_X DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AXXXXXXLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 302 T HA 0.000 nan 4.350 nan 0.000 0.228 302 T C 0.000 174.732 174.700 0.054 0.000 1.109 302 T CA 0.000 62.132 62.100 0.053 0.000 1.349 302 T CB 0.000 68.909 68.868 0.069 0.000 0.612 303 I N 2.921 123.525 120.570 0.057 0.000 2.509 303 I HA 0.727 4.905 4.170 0.013 0.000 0.293 303 I C 0.161 176.324 176.117 0.077 0.000 1.020 303 I CA -1.078 60.260 61.300 0.064 0.000 1.088 303 I CB 1.603 39.641 38.000 0.062 0.000 1.267 303 I HN 0.639 nan 8.210 nan 0.000 0.430 304 V N 1.947 121.913 119.914 0.086 0.000 2.960 304 V HA 1.064 5.192 4.120 0.013 0.000 0.315 304 V C -0.456 175.707 176.094 0.114 0.000 1.087 304 V CA -0.728 61.632 62.300 0.100 0.000 0.982 304 V CB 1.917 33.798 31.823 0.097 0.000 1.039 304 V HN 0.978 nan 8.190 nan 0.000 0.437 305 A N 3.761 126.661 122.820 0.133 0.000 2.517 305 A HA 0.916 5.244 4.320 0.013 0.000 0.297 305 A C -1.194 176.494 177.584 0.173 0.000 1.050 305 A CA -0.475 51.650 52.037 0.146 0.000 0.694 305 A CB 1.597 20.677 19.000 0.134 0.000 1.277 305 A HN 2.258 nan 8.150 nan 0.000 0.400 306 L N -1.093 120.253 121.223 0.205 0.000 2.424 306 L HA 0.794 5.142 4.340 0.013 0.000 0.258 306 L C -0.723 176.319 176.870 0.287 0.000 0.995 306 L CA -0.767 54.229 54.840 0.260 0.000 0.821 306 L CB 1.657 43.918 42.059 0.336 0.000 1.383 306 L HN 0.482 nan 8.230 nan 0.000 0.410 307 K N 1.626 122.202 120.400 0.293 0.000 2.172 307 K HA 0.602 4.930 4.320 0.013 0.000 0.276 307 K C -1.412 175.389 176.600 0.334 0.000 1.013 307 K CA -0.499 55.918 56.287 0.217 0.000 0.913 307 K CB 1.270 33.851 32.500 0.136 0.000 1.055 307 K HN 0.728 nan 8.250 nan 0.000 0.461 308 Y N -0.199 120.201 120.300 0.167 0.000 2.634 308 Y HA 0.539 5.096 4.550 0.013 0.000 0.340 308 Y C -2.902 173.048 175.900 0.083 0.000 1.058 308 Y CA -3.715 54.446 58.100 0.102 0.000 1.081 308 Y CB 0.416 38.920 38.460 0.075 0.000 1.295 308 Y HN 0.386 nan 8.280 nan 0.000 0.487 309 P HA 0.238 nan 4.420 nan 0.000 0.263 309 P C 0.562 177.930 177.300 0.112 0.000 1.247 309 P CA 1.889 65.059 63.100 0.117 0.000 0.876 309 P CB 0.379 32.154 31.700 0.126 0.000 0.928 310 G N 2.144 110.924 108.800 -0.034 0.000 2.201 310 G HA2 0.066 4.034 3.960 0.013 0.000 0.212 310 G HA3 0.066 4.034 3.960 0.013 0.000 0.212 310 G C 0.300 175.111 174.900 -0.148 0.000 0.994 310 G CA -0.301 44.806 45.100 0.012 0.000 0.644 310 G HN 0.907 nan 8.290 nan 0.000 0.508 311 G N -2.059 106.330 108.800 -0.685 0.000 2.364 311 G HA2 0.642 4.610 3.960 0.013 0.000 0.286 311 G HA3 0.642 4.610 3.960 0.013 0.000 0.286 311 G C -1.602 172.867 174.900 -0.719 0.000 1.241 311 G CA 0.471 45.192 45.100 -0.632 0.000 0.887 311 G HN 1.528 nan 8.290 nan 0.000 0.484 312 V N -1.032 118.729 119.914 -0.255 0.000 3.049 312 V HA 0.829 4.957 4.120 0.013 0.000 0.309 312 V C -1.211 175.062 176.094 0.297 0.000 1.148 312 V CA -0.543 61.794 62.300 0.063 0.000 0.990 312 V CB 1.923 33.796 31.823 0.084 0.000 1.039 312 V HN 1.541 nan 8.190 nan 0.000 0.430 313 V N 6.993 127.095 119.914 0.313 0.000 2.789 313 V HA 0.764 4.892 4.120 0.013 0.000 0.311 313 V C -0.834 175.370 176.094 0.184 0.000 1.073 313 V CA -0.521 61.931 62.300 0.253 0.000 0.921 313 V CB 1.903 33.868 31.823 0.236 0.000 1.009 313 V HN 1.013 nan 8.190 nan 0.000 0.426 314 M N 6.126 125.813 119.600 0.145 0.000 2.327 314 M HA 0.877 5.365 4.480 0.013 0.000 0.298 314 M C -1.074 175.282 176.300 0.093 0.000 1.065 314 M CA -0.401 54.973 55.300 0.123 0.000 0.916 314 M CB 1.838 34.514 32.600 0.126 0.000 1.630 314 M HN 0.935 nan 8.290 nan 0.000 0.442 315 A N 3.036 125.907 122.820 0.086 0.000 2.449 315 A HA 0.939 5.267 4.320 0.013 0.000 0.302 315 A C -0.783 176.839 177.584 0.063 0.000 1.048 315 A CA -0.515 51.563 52.037 0.068 0.000 0.708 315 A CB 1.791 20.834 19.000 0.071 0.000 1.274 315 A HN 0.938 nan 8.150 nan 0.000 0.410 316 G N 1.073 109.900 108.800 0.046 0.000 2.563 316 G HA2 0.575 4.543 3.960 0.013 0.000 0.302 316 G HA3 0.575 4.543 3.960 0.013 0.000 0.302 316 G C -0.797 174.127 174.900 0.040 0.000 1.301 316 G CA -0.381 44.744 45.100 0.042 0.000 0.965 316 G HN 0.871 nan 8.290 nan 0.000 0.480 317 D N -0.071 120.353 120.400 0.039 0.000 2.384 317 D HA 0.161 4.809 4.640 0.013 0.000 0.244 317 D C 0.192 176.504 176.300 0.020 0.000 1.251 317 D CA -0.491 53.528 54.000 0.033 0.000 0.961 317 D CB 1.258 42.074 40.800 0.027 0.000 1.116 317 D HN 0.235 nan 8.370 nan 0.000 0.484 318 R N -0.391 120.114 120.500 0.009 0.000 2.472 318 R HA 0.165 4.513 4.340 0.013 0.000 0.279 318 R C 0.725 177.023 176.300 -0.003 0.000 0.953 318 R CA -0.417 55.684 56.100 0.001 0.000 1.088 318 R CB -0.097 30.196 30.300 -0.012 0.000 1.197 318 R HN 0.480 nan 8.270 nan 0.000 0.536 319 R N 1.430 121.929 120.500 -0.003 0.000 2.532 319 R HA 0.319 4.667 4.340 0.013 0.000 0.272 319 R C -0.540 175.763 176.300 0.005 0.000 1.032 319 R CA -0.021 56.076 56.100 -0.005 0.000 1.089 319 R CB 0.945 31.238 30.300 -0.012 0.000 1.098 319 R HN 0.096 nan 8.270 nan 0.000 0.526 320 S N 0.399 116.101 115.700 0.004 0.000 2.533 320 S HA 0.483 4.961 4.470 0.013 0.000 0.271 320 S C -1.140 173.462 174.600 0.003 0.000 1.143 320 S CA -0.742 57.462 58.200 0.008 0.000 0.891 320 S CB 1.896 65.105 63.200 0.014 0.000 1.105 320 S HN 0.730 nan 8.310 nan 0.000 0.468 321 T N 0.324 114.880 114.554 0.004 0.000 2.900 321 T HA 0.609 4.967 4.350 0.013 0.000 0.295 321 T C -1.244 173.458 174.700 0.003 0.000 1.044 321 T CA -0.824 61.277 62.100 0.001 0.000 0.995 321 T CB 1.848 70.716 68.868 0.000 0.000 1.072 321 T HN 0.567 nan 8.240 nan 0.000 0.473 322 Q N 1.754 121.555 119.800 0.002 0.000 2.626 322 Q HA 0.471 4.819 4.340 0.013 0.000 0.239 322 Q C 1.036 177.036 176.000 0.001 0.000 1.101 322 Q CA 0.218 56.022 55.803 0.002 0.000 0.918 322 Q CB 0.702 29.441 28.738 0.002 0.000 1.151 322 Q HN 1.290 nan 8.270 nan 0.000 0.531 323 G N 3.337 112.138 108.800 0.002 0.000 2.652 323 G HA2 -0.355 3.613 3.960 0.013 0.000 0.278 323 G HA3 -0.355 3.613 3.960 0.013 0.000 0.278 323 G C 0.717 175.617 174.900 0.000 0.000 1.263 323 G CA 0.244 45.345 45.100 0.001 0.000 0.966 323 G HN 0.492 nan 8.290 nan 0.000 0.544 324 N N 0.882 119.581 118.700 -0.001 0.000 2.325 324 N HA 0.256 5.004 4.740 0.013 0.000 0.182 324 N C 0.960 176.467 175.510 -0.006 0.000 1.088 324 N CA 0.335 53.382 53.050 -0.004 0.000 0.879 324 N CB 0.053 38.538 38.487 -0.004 0.000 0.983 324 N HN 0.526 nan 8.380 nan 0.000 0.471 325 M N 0.970 120.568 119.600 -0.004 0.000 2.180 325 M HA 0.284 4.772 4.480 0.013 0.000 0.358 325 M C -0.079 176.217 176.300 -0.006 0.000 1.233 325 M CA -0.246 55.051 55.300 -0.005 0.000 1.114 325 M CB 1.591 34.189 32.600 -0.004 0.000 1.594 325 M HN -0.190 nan 8.290 nan 0.000 0.467 326 I N 2.738 123.303 120.570 -0.008 0.000 2.406 326 I HA -0.010 4.168 4.170 0.013 0.000 0.293 326 I C 1.110 177.223 176.117 -0.007 0.000 1.101 326 I CA 0.037 61.331 61.300 -0.009 0.000 1.334 326 I CB 0.561 38.552 38.000 -0.015 0.000 1.421 326 I HN 0.811 nan 8.210 nan 0.000 0.513 327 S N 3.511 119.209 115.700 -0.003 0.000 2.517 327 S HA 0.280 4.758 4.470 0.013 0.000 0.214 327 S C 0.698 175.299 174.600 0.001 0.000 0.991 327 S CA -0.069 58.131 58.200 -0.000 0.000 0.906 327 S CB 0.542 63.744 63.200 0.003 0.000 0.789 327 S HN 0.689 nan 8.310 nan 0.000 0.513 328 G N -0.026 108.774 108.800 -0.000 0.000 2.733 328 G HA2 0.612 4.580 3.960 0.013 0.000 0.297 328 G HA3 0.612 4.580 3.960 0.013 0.000 0.297 328 G C -0.344 174.552 174.900 -0.006 0.000 1.422 328 G CA -0.923 44.178 45.100 0.001 0.000 0.942 328 G HN 0.094 nan 8.290 nan 0.000 0.510 329 R N -0.146 120.349 120.500 -0.009 0.000 2.556 329 R HA 0.182 4.530 4.340 0.013 0.000 0.276 329 R C -0.194 176.093 176.300 -0.022 0.000 0.931 329 R CA -0.146 55.940 56.100 -0.022 0.000 1.061 329 R CB 1.290 31.572 30.300 -0.031 0.000 1.432 329 R HN 0.481 nan 8.270 nan 0.000 0.547 330 D N 1.126 121.522 120.400 -0.007 0.000 2.479 330 D HA 0.086 4.734 4.640 0.013 0.000 0.218 330 D C -0.134 176.174 176.300 0.014 0.000 1.177 330 D CA 0.118 54.118 54.000 0.000 0.000 0.830 330 D CB 1.319 42.123 40.800 0.007 0.000 1.014 330 D HN -0.134 nan 8.370 nan 0.000 0.503 331 V N 1.966 121.891 119.914 0.018 0.000 2.475 331 V HA -0.082 4.046 4.120 0.013 0.000 0.292 331 V C 0.911 177.022 176.094 0.028 0.000 1.003 331 V CA 0.418 62.739 62.300 0.035 0.000 1.120 331 V CB 0.038 31.882 31.823 0.035 0.000 0.937 331 V HN 0.024 nan 8.190 nan 0.000 0.476 332 R N 4.764 125.290 120.500 0.042 0.000 2.202 332 R HA 0.311 4.659 4.340 0.013 0.000 0.334 332 R C 0.705 177.008 176.300 0.004 0.000 1.036 332 R CA -0.365 55.707 56.100 -0.046 0.000 0.878 332 R CB 0.531 30.762 30.300 -0.115 0.000 1.067 332 R HN 0.687 nan 8.270 nan 0.000 0.457 333 K N 2.250 122.627 120.400 -0.039 0.000 2.380 333 K HA 0.162 4.490 4.320 0.013 0.000 0.198 333 K C -0.348 176.284 176.600 0.052 0.000 1.070 333 K CA 0.091 56.417 56.287 0.065 0.000 1.040 333 K CB 1.285 33.818 32.500 0.056 0.000 0.903 333 K HN 0.252 nan 8.250 nan 0.000 0.549 334 V N 1.994 121.827 119.914 -0.134 0.000 2.384 334 V HA 0.342 4.470 4.120 0.013 0.000 0.287 334 V C -1.168 174.743 176.094 -0.306 0.000 1.020 334 V CA -0.751 61.501 62.300 -0.081 0.000 0.850 334 V CB 0.641 32.443 31.823 -0.034 0.000 0.987 334 V HN 0.051 nan 8.190 nan 0.000 0.436 335 Y N 3.424 123.784 120.300 0.101 0.000 2.477 335 Y HA 0.571 5.129 4.550 0.014 0.000 0.347 335 Y C 0.157 176.123 175.900 0.111 0.000 0.981 335 Y CA -0.846 57.313 58.100 0.098 0.000 1.033 335 Y CB 1.932 40.453 38.460 0.101 0.000 1.245 335 Y HN 0.461 nan 8.280 nan 0.000 0.455 336 I N 2.597 123.311 120.570 0.239 0.000 2.452 336 I HA 0.028 4.206 4.170 0.013 0.000 0.287 336 I C 0.947 177.172 176.117 0.181 0.000 1.079 336 I CA 0.392 61.795 61.300 0.172 0.000 1.387 336 I CB 1.030 39.093 38.000 0.105 0.000 1.404 336 I HN 0.865 nan 8.210 nan 0.000 0.522 337 T N 0.377 115.039 114.554 0.180 0.000 3.037 337 T HA 0.113 4.471 4.350 0.013 0.000 0.252 337 T C 0.178 174.900 174.700 0.036 0.000 1.073 337 T CA -0.003 62.179 62.100 0.137 0.000 1.091 337 T CB 0.044 69.061 68.868 0.248 0.000 0.935 337 T HN 0.736 nan 8.240 nan 0.000 0.488 338 D N -0.437 119.995 120.400 0.054 0.000 2.779 338 D HA 0.128 4.776 4.640 0.013 0.000 0.331 338 D C -0.434 175.872 176.300 0.011 0.000 1.331 338 D CA -0.557 53.457 54.000 0.023 0.000 0.866 338 D CB 0.307 41.114 40.800 0.011 0.000 1.409 338 D HN -0.204 nan 8.370 nan 0.000 0.486 339 D N -0.964 119.415 120.400 -0.035 0.000 2.228 339 D HA -0.150 4.498 4.640 0.013 0.000 0.203 339 D C 0.408 176.425 176.300 -0.473 0.000 0.988 339 D CA 1.557 55.414 54.000 -0.238 0.000 0.864 339 D CB 0.114 40.752 40.800 -0.270 0.000 0.928 339 D HN 0.366 nan 8.370 nan 0.000 0.469 340 Y N -0.631 119.728 120.300 0.098 0.000 2.641 340 Y HA 0.150 4.708 4.550 0.013 0.000 0.248 340 Y C 0.537 176.559 175.900 0.203 0.000 1.170 340 Y CA -0.323 57.863 58.100 0.143 0.000 1.201 340 Y CB 0.765 39.324 38.460 0.165 0.000 1.232 340 Y HN -0.187 nan 8.280 nan 0.000 0.537 341 T N -1.709 113.010 114.554 0.274 0.000 2.896 341 T HA 0.923 5.281 4.350 0.013 0.000 0.297 341 T C -0.752 174.098 174.700 0.249 0.000 1.108 341 T CA -0.895 61.390 62.100 0.309 0.000 1.004 341 T CB 2.331 71.418 68.868 0.365 0.000 1.159 341 T HN 0.058 nan 8.240 nan 0.000 0.499 342 A N 1.463 124.445 122.820 0.270 0.000 2.520 342 A HA 0.863 5.191 4.320 0.013 0.000 0.298 342 A C -0.092 177.648 177.584 0.260 0.000 1.051 342 A CA -0.792 51.390 52.037 0.243 0.000 0.690 342 A CB 1.496 20.608 19.000 0.186 0.000 1.281 342 A HN 1.462 nan 8.150 nan 0.000 0.402 343 T N -0.749 113.969 114.554 0.273 0.000 2.885 343 T HA 0.822 5.180 4.350 0.013 0.000 0.285 343 T C 0.024 174.853 174.700 0.216 0.000 1.019 343 T CA -0.208 62.040 62.100 0.246 0.000 1.010 343 T CB 1.896 70.936 68.868 0.286 0.000 1.022 343 T HN 1.727 nan 8.240 nan 0.000 0.466 344 G N 1.834 110.725 108.800 0.151 0.000 2.687 344 G HA2 0.649 4.617 3.960 0.013 0.000 0.301 344 G HA3 0.649 4.617 3.960 0.013 0.000 0.301 344 G C -1.146 173.786 174.900 0.053 0.000 1.416 344 G CA -0.835 44.334 45.100 0.115 0.000 1.005 344 G HN 0.854 nan 8.290 nan 0.000 0.509 345 I N 1.780 122.376 120.570 0.042 0.000 2.498 345 I HA 0.395 4.573 4.170 0.013 0.000 0.290 345 I C 0.414 176.532 176.117 0.001 0.000 1.032 345 I CA -1.030 60.249 61.300 -0.034 0.000 1.073 345 I CB 2.351 40.291 38.000 -0.099 0.000 1.251 345 I HN 0.586 nan 8.210 nan 0.000 0.426 346 A N 5.330 128.143 122.820 -0.012 0.000 3.091 346 A HA 0.666 4.994 4.320 0.013 0.000 0.264 346 A C 0.471 178.053 177.584 -0.004 0.000 1.673 346 A CA -0.042 51.998 52.037 0.005 0.000 1.362 346 A CB -0.635 18.371 19.000 0.010 0.000 1.137 346 A HN 0.952 nan 8.150 nan 0.000 0.617 347 G N -0.449 108.353 108.800 0.003 0.000 3.058 347 G HA2 0.588 4.556 3.960 0.013 0.000 0.282 347 G HA3 0.588 4.556 3.960 0.013 0.000 0.282 347 G C 0.096 175.009 174.900 0.022 0.000 1.248 347 G CA 0.251 45.352 45.100 0.002 0.000 0.822 347 G HN 0.693 nan 8.290 nan 0.000 0.579 348 T N -1.811 112.756 114.554 0.022 0.000 2.813 348 T HA 0.450 4.808 4.350 0.013 0.000 0.297 348 T C 1.813 176.546 174.700 0.055 0.000 1.036 348 T CA 0.841 62.961 62.100 0.033 0.000 1.044 348 T CB 1.214 70.097 68.868 0.025 0.000 0.993 348 T HN 1.316 nan 8.240 nan 0.000 0.535 349 A N 1.225 124.083 122.820 0.064 0.000 1.940 349 A HA 0.139 4.467 4.320 0.013 0.000 0.219 349 A C 2.639 180.276 177.584 0.088 0.000 1.176 349 A CA 1.901 53.996 52.037 0.097 0.000 0.631 349 A CB -1.521 17.531 19.000 0.086 0.000 0.814 349 A HN 1.235 nan 8.150 nan 0.000 0.446 350 A N -0.699 122.153 122.820 0.054 0.000 1.872 350 A HA 0.055 4.383 4.320 0.013 0.000 0.214 350 A C 2.214 179.822 177.584 0.040 0.000 1.187 350 A CA 1.611 53.669 52.037 0.036 0.000 0.614 350 A CB -0.895 18.121 19.000 0.025 0.000 0.826 350 A HN 0.372 nan 8.150 nan 0.000 0.442 351 V N -0.002 119.940 119.914 0.046 0.000 2.343 351 V HA -0.254 3.874 4.120 0.013 0.000 0.247 351 V C 3.045 179.191 176.094 0.086 0.000 1.051 351 V CA 1.967 64.299 62.300 0.054 0.000 1.036 351 V CB -1.190 30.645 31.823 0.020 0.000 0.654 351 V HN 0.611 nan 8.190 nan 0.000 0.451 352 A N -0.730 122.145 122.820 0.093 0.000 1.898 352 A HA -0.162 4.166 4.320 0.013 0.000 0.216 352 A C 2.441 180.092 177.584 0.112 0.000 1.181 352 A CA 2.077 54.207 52.037 0.156 0.000 0.620 352 A CB -0.672 18.465 19.000 0.228 0.000 0.819 352 A HN 0.328 nan 8.150 nan 0.000 0.442 353 V N -0.274 119.623 119.914 -0.028 0.000 2.488 353 V HA -0.107 4.021 4.120 0.013 0.000 0.246 353 V C 2.388 178.360 176.094 -0.203 0.000 1.046 353 V CA 2.225 64.302 62.300 -0.372 0.000 1.053 353 V CB -0.474 31.149 31.823 -0.335 0.000 0.679 353 V HN 0.511 nan 8.190 nan 0.000 0.458 354 E N -0.297 119.870 120.200 -0.055 0.000 2.077 354 E HA -0.197 4.161 4.350 0.013 0.000 0.193 354 E C 1.891 178.495 176.600 0.006 0.000 0.989 354 E CA 1.518 57.904 56.400 -0.024 0.000 0.800 354 E CB -0.517 29.189 29.700 0.010 0.000 0.746 354 E HN 0.682 nan 8.360 nan 0.000 0.452 355 F N 1.299 121.212 119.950 -0.061 0.000 2.075 355 F HA -0.156 4.380 4.527 0.014 0.000 0.297 355 F C 2.249 178.048 175.800 -0.002 0.000 1.113 355 F CA 1.549 59.525 58.000 -0.040 0.000 1.218 355 F CB -0.356 38.614 39.000 -0.049 0.000 0.984 355 F HN 0.014 nan 8.300 nan 0.000 0.472 356 A N 0.240 123.159 122.820 0.165 0.000 1.940 356 A HA -0.240 4.088 4.320 0.013 0.000 0.219 356 A C 2.335 179.927 177.584 0.015 0.000 1.176 356 A CA 1.886 54.002 52.037 0.132 0.000 0.631 356 A CB -0.871 18.179 19.000 0.082 0.000 0.814 356 A HN 0.470 nan 8.150 nan 0.000 0.446 357 R N -1.002 119.448 120.500 -0.082 0.000 2.066 357 R HA -0.107 4.241 4.340 0.013 0.000 0.232 357 R C 2.057 178.304 176.300 -0.089 0.000 1.131 357 R CA 1.653 57.697 56.100 -0.093 0.000 0.955 357 R CB -0.408 29.824 30.300 -0.113 0.000 0.851 357 R HN 0.419 nan 8.270 nan 0.000 0.432 358 L N 0.157 121.306 121.223 -0.123 0.000 2.083 358 L HA -0.171 4.177 4.340 0.013 0.000 0.209 358 L C 1.982 178.777 176.870 -0.125 0.000 1.083 358 L CA 1.697 56.447 54.840 -0.150 0.000 0.752 358 L CB -0.794 41.139 42.059 -0.211 0.000 0.899 358 L HN 0.244 nan 8.230 nan 0.000 0.433 359 Y N 0.059 120.182 120.300 -0.295 0.000 2.200 359 Y HA -0.082 4.476 4.550 0.014 0.000 0.290 359 Y C 2.374 178.210 175.900 -0.108 0.000 1.137 359 Y CA 1.265 59.224 58.100 -0.235 0.000 1.163 359 Y CB -0.643 37.671 38.460 -0.244 0.000 0.988 359 Y HN 0.225 nan 8.280 nan 0.000 0.518 360 A N -0.866 121.872 122.820 -0.138 0.000 1.933 360 A HA -0.117 4.211 4.320 0.013 0.000 0.218 360 A C 2.369 179.872 177.584 -0.135 0.000 1.175 360 A CA 1.848 53.789 52.037 -0.160 0.000 0.628 360 A CB -1.226 17.744 19.000 -0.050 0.000 0.814 360 A HN 0.306 nan 8.150 nan 0.000 0.444 361 V N -0.226 119.624 119.914 -0.105 0.000 2.358 361 V HA -0.238 3.890 4.120 0.013 0.000 0.246 361 V C 2.510 178.563 176.094 -0.068 0.000 1.047 361 V CA 2.328 64.583 62.300 -0.075 0.000 1.035 361 V CB -0.575 31.196 31.823 -0.086 0.000 0.658 361 V HN 0.781 nan 8.190 nan 0.000 0.452 362 E N 0.087 120.218 120.200 -0.115 0.000 2.077 362 E HA -0.185 4.173 4.350 0.013 0.000 0.193 362 E C 2.161 178.735 176.600 -0.045 0.000 0.989 362 E CA 1.286 57.638 56.400 -0.079 0.000 0.800 362 E CB -0.143 29.503 29.700 -0.089 0.000 0.746 362 E HN 0.549 nan 8.360 nan 0.000 0.452 363 L N 0.289 121.396 121.223 -0.193 0.000 2.056 363 L HA -0.117 4.232 4.340 0.013 0.000 0.207 363 L C 2.621 179.493 176.870 0.004 0.000 1.078 363 L CA 1.436 56.180 54.840 -0.161 0.000 0.749 363 L CB -0.379 41.482 42.059 -0.329 0.000 0.901 363 L HN 0.254 nan 8.230 nan 0.000 0.433 364 E N -0.901 119.300 120.200 0.001 0.000 2.208 364 E HA -0.229 4.129 4.350 0.013 0.000 0.193 364 E C 2.161 178.814 176.600 0.089 0.000 0.988 364 E CA 0.409 56.833 56.400 0.041 0.000 0.828 364 E CB 0.084 29.794 29.700 0.016 0.000 0.763 364 E HN 0.455 nan 8.360 nan 0.000 0.478 365 H N -0.797 118.275 119.070 0.003 0.000 2.357 365 H HA -0.183 4.381 4.556 0.013 0.000 0.301 365 H C 1.846 177.189 175.328 0.024 0.000 1.082 365 H CA 1.708 57.760 56.048 0.005 0.000 1.342 365 H CB -0.026 29.737 29.762 0.003 0.000 1.389 365 H HN 0.298 nan 8.280 nan 0.000 0.511 366 Y N 1.584 121.893 120.300 0.015 0.000 2.163 366 Y HA -0.165 4.393 4.550 0.014 0.000 0.288 366 Y C 2.767 178.631 175.900 -0.060 0.000 1.136 366 Y CA 1.940 60.015 58.100 -0.043 0.000 1.147 366 Y CB -0.231 38.223 38.460 -0.009 0.000 0.987 366 Y HN 0.253 nan 8.280 nan 0.000 0.509 367 E N 0.178 120.442 120.200 0.105 0.000 2.118 367 E HA -0.238 4.120 4.350 0.013 0.000 0.195 367 E C 1.979 178.535 176.600 -0.073 0.000 0.992 367 E CA 1.455 57.879 56.400 0.040 0.000 0.804 367 E CB -0.021 29.731 29.700 0.088 0.000 0.741 367 E HN 0.500 nan 8.360 nan 0.000 0.458 368 K N -0.050 120.295 120.400 -0.091 0.000 2.103 368 K HA -0.049 4.279 4.320 0.013 0.000 0.204 368 K C 2.242 178.738 176.600 -0.173 0.000 1.052 368 K CA 0.705 56.926 56.287 -0.109 0.000 0.945 368 K CB 0.051 32.500 32.500 -0.086 0.000 0.722 368 K HN 0.199 nan 8.250 nan 0.000 0.443 369 L N 0.829 121.889 121.223 -0.271 0.000 2.131 369 L HA -0.110 4.238 4.340 0.013 0.000 0.206 369 L C 1.718 178.407 176.870 -0.301 0.000 1.087 369 L CA 0.988 55.646 54.840 -0.304 0.000 0.767 369 L CB 0.001 41.821 42.059 -0.399 0.000 0.917 369 L HN 0.127 nan 8.230 nan 0.000 0.441 370 E N -0.773 119.180 120.200 -0.411 0.000 2.476 370 E HA 0.134 4.492 4.350 0.013 0.000 0.199 370 E C 1.545 178.024 176.600 -0.202 0.000 1.021 370 E CA 0.764 56.939 56.400 -0.374 0.000 0.907 370 E CB 0.891 30.186 29.700 -0.676 0.000 0.974 370 E HN 0.419 nan 8.360 nan 0.000 0.489 371 G N 1.295 110.007 108.800 -0.147 0.000 2.304 371 G HA2 -0.318 3.650 3.960 0.013 0.000 0.252 371 G HA3 -0.318 3.650 3.960 0.013 0.000 0.252 371 G C 0.554 175.449 174.900 -0.009 0.000 1.014 371 G CA 0.639 45.701 45.100 -0.063 0.000 0.619 371 G HN 0.335 nan 8.290 nan 0.000 0.525 372 V N -2.179 117.743 119.914 0.013 0.000 2.914 372 V HA 0.914 5.042 4.120 0.013 0.000 0.314 372 V C -2.313 173.902 176.094 0.201 0.000 1.084 372 V CA -2.177 60.184 62.300 0.101 0.000 0.963 372 V CB 2.275 34.165 31.823 0.112 0.000 1.025 372 V HN 0.182 nan 8.190 nan 0.000 0.432 373 P HA 0.369 nan 4.420 nan 0.000 0.276 373 P C -0.272 177.157 177.300 0.216 0.000 1.252 373 P CA -0.486 62.754 63.100 0.233 0.000 0.802 373 P CB 1.082 32.882 31.700 0.167 0.000 1.035 374 L N 0.778 122.019 121.223 0.030 0.000 2.482 374 L HA 0.104 4.452 4.340 0.013 0.000 0.273 374 L C 1.599 178.449 176.870 -0.034 0.000 1.228 374 L CA 0.117 54.829 54.840 -0.214 0.000 0.827 374 L CB -0.065 41.720 42.059 -0.457 0.000 1.099 374 L HN 0.514 nan 8.230 nan 0.000 0.494 375 T N -1.639 112.896 114.554 -0.031 0.000 2.813 375 T HA 0.027 4.385 4.350 0.013 0.000 0.297 375 T C 0.916 175.632 174.700 0.027 0.000 1.036 375 T CA -0.317 61.823 62.100 0.067 0.000 1.044 375 T CB 0.437 69.333 68.868 0.046 0.000 0.993 375 T HN 0.417 nan 8.240 nan 0.000 0.535 376 F N 1.522 121.470 119.950 -0.005 0.000 2.161 376 F HA -0.016 4.519 4.527 0.013 0.000 0.300 376 F C 2.622 178.385 175.800 -0.062 0.000 1.089 376 F CA 1.724 59.710 58.000 -0.023 0.000 1.282 376 F CB -0.989 37.994 39.000 -0.027 0.000 1.010 376 F HN 0.770 nan 8.300 nan 0.000 0.485 377 A N -0.170 122.604 122.820 -0.077 0.000 1.972 377 A HA -0.060 4.268 4.320 0.013 0.000 0.219 377 A C 2.482 179.904 177.584 -0.269 0.000 1.169 377 A CA 1.624 53.556 52.037 -0.175 0.000 0.635 377 A CB -1.692 17.269 19.000 -0.066 0.000 0.810 377 A HN 0.474 nan 8.150 nan 0.000 0.446 378 G N -0.566 108.099 108.800 -0.224 0.000 2.421 378 G HA2 -0.143 3.825 3.960 0.013 0.000 0.217 378 G HA3 -0.143 3.825 3.960 0.013 0.000 0.217 378 G C 1.646 176.383 174.900 -0.271 0.000 1.143 378 G CA 0.895 45.849 45.100 -0.244 0.000 0.784 378 G HN 0.565 nan 8.290 nan 0.000 0.541 379 K N -0.076 120.135 120.400 -0.315 0.000 2.057 379 K HA 0.083 4.411 4.320 0.013 0.000 0.206 379 K C 2.372 178.852 176.600 -0.200 0.000 1.050 379 K CA 0.796 56.937 56.287 -0.244 0.000 0.935 379 K CB -0.190 32.118 32.500 -0.321 0.000 0.715 379 K HN 0.312 nan 8.250 nan 0.000 0.439 380 I N 1.344 121.649 120.570 -0.441 0.000 2.252 380 I HA -0.274 3.904 4.170 0.013 0.000 0.245 380 I C 2.238 178.138 176.117 -0.362 0.000 1.102 380 I CA 0.965 62.005 61.300 -0.433 0.000 1.385 380 I CB -0.365 37.223 38.000 -0.686 0.000 1.064 380 I HN 0.187 nan 8.210 nan 0.000 0.414 381 N N 1.135 119.616 118.700 -0.365 0.000 2.104 381 N HA -0.182 4.566 4.740 0.013 0.000 0.190 381 N C 1.978 177.420 175.510 -0.113 0.000 1.024 381 N CA 1.452 54.350 53.050 -0.254 0.000 0.853 381 N CB -0.012 38.353 38.487 -0.203 0.000 1.008 381 N HN 0.084 nan 8.380 nan 0.000 0.424 382 R N -0.088 120.366 120.500 -0.077 0.000 2.092 382 R HA -0.070 4.278 4.340 0.013 0.000 0.231 382 R C 1.957 178.284 176.300 0.045 0.000 1.119 382 R CA 0.531 56.634 56.100 0.005 0.000 0.970 382 R CB -0.974 29.343 30.300 0.029 0.000 0.864 382 R HN 0.315 nan 8.270 nan 0.000 0.440 383 L N 0.835 122.076 121.223 0.030 0.000 2.027 383 L HA -0.042 4.306 4.340 0.013 0.000 0.206 383 L C 2.265 179.106 176.870 -0.049 0.000 1.074 383 L CA 1.928 56.687 54.840 -0.136 0.000 0.745 383 L CB -0.764 41.140 42.059 -0.258 0.000 0.898 383 L HN 0.118 nan 8.230 nan 0.000 0.433 384 A N -0.429 122.449 122.820 0.096 0.000 1.933 384 A HA -0.197 4.131 4.320 0.013 0.000 0.218 384 A C 2.268 179.917 177.584 0.109 0.000 1.175 384 A CA 2.134 54.313 52.037 0.237 0.000 0.628 384 A CB -0.894 18.244 19.000 0.231 0.000 0.814 384 A HN 0.511 nan 8.150 nan 0.000 0.444 385 I N -1.337 119.261 120.570 0.046 0.000 2.394 385 I HA -0.231 3.947 4.170 0.013 0.000 0.251 385 I C 2.688 178.811 176.117 0.009 0.000 1.136 385 I CA 1.313 62.632 61.300 0.032 0.000 1.425 385 I CB -0.166 37.844 38.000 0.016 0.000 1.079 385 I HN 0.379 nan 8.210 nan 0.000 0.425 386 M N -0.159 119.429 119.600 -0.020 0.000 2.156 386 M HA -0.151 4.337 4.480 0.013 0.000 0.264 386 M C 2.267 178.574 176.300 0.011 0.000 1.067 386 M CA 1.450 56.720 55.300 -0.051 0.000 1.131 386 M CB 0.113 32.616 32.600 -0.161 0.000 1.368 386 M HN 0.041 nan 8.290 nan 0.000 0.416 387 V N 0.141 120.052 119.914 -0.006 0.000 2.358 387 V HA -0.251 3.877 4.120 0.013 0.000 0.246 387 V C 2.166 178.254 176.094 -0.010 0.000 1.047 387 V CA 1.749 64.015 62.300 -0.057 0.000 1.035 387 V CB -0.739 30.833 31.823 -0.419 0.000 0.658 387 V HN 0.449 nan 8.190 nan 0.000 0.452 388 R N 0.101 120.618 120.500 0.027 0.000 2.148 388 R HA -0.050 4.298 4.340 0.013 0.000 0.227 388 R C 2.365 178.685 176.300 0.033 0.000 1.103 388 R CA 1.156 57.285 56.100 0.049 0.000 0.983 388 R CB -0.558 29.789 30.300 0.078 0.000 0.874 388 R HN 0.595 nan 8.270 nan 0.000 0.451 389 G N 0.760 109.576 108.800 0.025 0.000 2.421 389 G HA2 -0.186 3.782 3.960 0.013 0.000 0.217 389 G HA3 -0.186 3.782 3.960 0.013 0.000 0.217 389 G C 1.200 176.112 174.900 0.019 0.000 1.143 389 G CA 0.234 45.345 45.100 0.018 0.000 0.784 389 G HN 0.220 nan 8.290 nan 0.000 0.541 390 N N 0.074 118.793 118.700 0.030 0.000 2.416 390 N HA 0.019 4.767 4.740 0.013 0.000 0.177 390 N C 1.303 176.825 175.510 0.020 0.000 1.036 390 N CA 0.328 53.400 53.050 0.035 0.000 0.901 390 N CB 0.072 38.605 38.487 0.077 0.000 0.976 390 N HN 0.135 nan 8.380 nan 0.000 0.444 391 L N 0.191 121.423 121.223 0.016 0.000 2.627 391 L HA 0.303 4.651 4.340 0.013 0.000 0.232 391 L C 0.546 177.425 176.870 0.014 0.000 1.150 391 L CA -0.102 54.745 54.840 0.011 0.000 0.917 391 L CB -0.506 41.560 42.059 0.011 0.000 1.104 391 L HN -0.028 nan 8.230 nan 0.000 0.445 400 A N 1.891 124.670 122.820 -0.070 0.000 2.303 400 A HA 0.865 5.193 4.320 0.013 0.000 0.317 400 A C -1.037 176.459 177.584 -0.146 0.000 1.149 400 A CA -0.338 51.649 52.037 -0.083 0.000 0.822 400 A CB 0.778 19.733 19.000 -0.075 0.000 1.131 400 A HN 0.524 nan 8.150 nan 0.000 0.493 401 L N 2.653 123.806 121.223 -0.116 0.000 2.317 401 L HA 0.433 4.781 4.340 0.013 0.000 0.281 401 L C -2.230 174.548 176.870 -0.154 0.000 1.024 401 L CA -1.885 52.870 54.840 -0.141 0.000 0.810 401 L CB 1.705 43.760 42.059 -0.006 0.000 1.240 401 L HN 0.452 nan 8.230 nan 0.000 0.427 402 P HA 0.188 nan 4.420 nan 0.000 0.271 402 P C -1.174 176.191 177.300 0.109 0.000 1.218 402 P CA -0.335 62.635 63.100 -0.218 0.000 0.780 402 P CB 0.783 32.197 31.700 -0.476 0.000 0.901 403 L N 3.679 124.964 121.223 0.104 0.000 2.376 403 L HA 0.561 4.909 4.340 0.013 0.000 0.275 403 L C -1.408 175.567 176.870 0.174 0.000 0.987 403 L CA -0.728 54.209 54.840 0.160 0.000 0.828 403 L CB 1.426 43.553 42.059 0.114 0.000 1.249 403 L HN 0.167 nan 8.230 nan 0.000 0.409 404 L N 4.985 126.338 121.223 0.217 0.000 2.334 404 L HA 0.972 5.320 4.340 0.013 0.000 0.276 404 L C -0.657 176.362 176.870 0.247 0.000 1.014 404 L CA -0.043 54.938 54.840 0.234 0.000 0.815 404 L CB 1.710 43.918 42.059 0.247 0.000 1.268 404 L HN 0.751 nan 8.230 nan 0.000 0.428 405 A N 2.814 125.788 122.820 0.257 0.000 2.374 405 A HA 0.981 5.309 4.320 0.013 0.000 0.317 405 A C -0.351 177.412 177.584 0.299 0.000 1.094 405 A CA 0.109 52.288 52.037 0.237 0.000 0.765 405 A CB 1.455 20.570 19.000 0.192 0.000 1.268 405 A HN 1.060 nan 8.150 nan 0.000 0.438 406 G N -0.953 107.994 108.800 0.244 0.000 2.608 406 G HA2 0.528 4.496 3.960 0.013 0.000 0.291 406 G HA3 0.528 4.496 3.960 0.013 0.000 0.291 406 G C -2.227 172.719 174.900 0.077 0.000 1.425 406 G CA -0.385 44.877 45.100 0.269 0.000 0.787 406 G HN 1.050 nan 8.290 nan 0.000 0.484 407 Y N 0.728 121.017 120.300 -0.019 0.000 2.346 407 Y HA 0.521 5.079 4.550 0.013 0.000 0.332 407 Y C -1.139 174.612 175.900 -0.248 0.000 0.985 407 Y CA -0.903 57.125 58.100 -0.121 0.000 1.112 407 Y CB 2.325 40.828 38.460 0.071 0.000 1.170 407 Y HN 0.460 nan 8.280 nan 0.000 0.447 408 D N 5.786 125.773 120.400 -0.687 0.000 2.411 408 D HA 0.066 4.714 4.640 0.013 0.000 0.225 408 D C 0.796 176.785 176.300 -0.519 0.000 1.156 408 D CA 0.151 53.851 54.000 -0.499 0.000 0.874 408 D CB 0.792 41.320 40.800 -0.453 0.000 1.034 408 D HN 0.745 nan 8.370 nan 0.000 0.502 409 I N 3.426 123.719 120.570 -0.461 0.000 2.567 409 I HA -0.171 4.007 4.170 0.013 0.000 0.257 409 I C 1.142 177.057 176.117 -0.336 0.000 1.184 409 I CA 1.466 62.510 61.300 -0.427 0.000 1.451 409 I CB -0.177 37.379 38.000 -0.741 0.000 1.089 409 I HN 0.470 nan 8.210 nan 0.000 0.441 410 H N -0.232 118.755 119.070 -0.138 0.000 2.529 410 H HA 0.488 5.052 4.556 0.013 0.000 0.277 410 H C 0.892 176.161 175.328 -0.097 0.000 1.004 410 H CA 0.003 55.999 56.048 -0.086 0.000 1.167 410 H CB 0.049 29.782 29.762 -0.049 0.000 1.445 410 H HN 0.312 nan 8.280 nan 0.000 0.554 411 A N 0.800 123.574 122.820 -0.076 0.000 2.371 411 A HA 0.173 4.501 4.320 0.013 0.000 0.257 411 A C 1.532 179.073 177.584 -0.071 0.000 1.089 411 A CA 0.003 51.977 52.037 -0.104 0.000 0.794 411 A CB 0.421 19.288 19.000 -0.221 0.000 1.029 411 A HN 0.468 nan 8.150 nan 0.000 0.488 412 S N 0.724 116.395 115.700 -0.049 0.000 2.383 412 S HA -0.099 4.379 4.470 0.013 0.000 0.227 412 S C 0.461 175.041 174.600 -0.033 0.000 1.026 412 S CA 1.327 59.509 58.200 -0.030 0.000 0.981 412 S CB -0.236 62.952 63.200 -0.021 0.000 0.818 412 S HN 0.762 nan 8.310 nan 0.000 0.472 413 D N 2.185 122.552 120.400 -0.054 0.000 2.427 413 D HA 0.447 5.096 4.640 0.013 0.000 0.226 413 D C -2.124 174.135 176.300 -0.070 0.000 1.076 413 D CA -2.642 51.330 54.000 -0.046 0.000 0.849 413 D CB 1.696 42.471 40.800 -0.041 0.000 1.052 413 D HN -0.056 nan 8.370 nan 0.000 0.515 414 P HA -0.113 nan 4.420 nan 0.000 0.220 414 P C 1.272 178.597 177.300 0.042 0.000 1.148 414 P CA 0.725 63.837 63.100 0.020 0.000 0.803 414 P CB 0.363 32.118 31.700 0.091 0.000 0.782 415 Q N -0.367 119.444 119.800 0.018 0.000 2.170 415 Q HA -0.065 4.283 4.340 0.013 0.000 0.203 415 Q C 1.531 177.516 176.000 -0.024 0.000 0.976 415 Q CA 1.773 57.588 55.803 0.020 0.000 0.858 415 Q CB -0.552 28.198 28.738 0.019 0.000 0.907 415 Q HN 0.358 nan 8.270 nan 0.000 0.433 416 S N -1.695 113.963 115.700 -0.069 0.000 2.601 416 S HA 0.455 4.933 4.470 0.013 0.000 0.244 416 S C 1.154 175.630 174.600 -0.207 0.000 1.001 416 S CA 0.129 58.268 58.200 -0.102 0.000 0.984 416 S CB 0.750 63.910 63.200 -0.067 0.000 0.842 416 S HN 0.219 nan 8.310 nan 0.000 0.474 417 A N 1.111 123.727 122.820 -0.341 0.000 2.235 417 A HA 0.526 4.854 4.320 0.013 0.000 0.208 417 A C 1.264 178.437 177.584 -0.686 0.000 1.172 417 A CA 0.217 51.859 52.037 -0.658 0.000 0.786 417 A CB -0.849 17.464 19.000 -1.145 0.000 0.804 417 A HN 0.669 nan 8.150 nan 0.000 0.479 418 G N 0.034 108.618 108.800 -0.359 0.000 2.442 418 G HA2 0.481 4.449 3.960 0.013 0.000 0.249 418 G HA3 0.481 4.449 3.960 0.013 0.000 0.249 418 G C -0.142 174.615 174.900 -0.238 0.000 1.263 418 G CA -0.458 44.518 45.100 -0.207 0.000 0.846 418 G HN 0.260 nan 8.290 nan 0.000 0.555 419 R N 1.077 121.435 120.500 -0.237 0.000 2.686 419 R HA 0.470 4.819 4.340 0.013 0.000 0.283 419 R C -1.092 175.205 176.300 -0.005 0.000 0.978 419 R CA -0.747 55.222 56.100 -0.219 0.000 0.897 419 R CB 2.286 32.210 30.300 -0.626 0.000 1.192 419 R HN 0.469 nan 8.270 nan 0.000 0.457 420 I N 2.030 122.632 120.570 0.054 0.000 2.447 420 I HA 0.379 4.557 4.170 0.013 0.000 0.287 420 I C -0.590 175.604 176.117 0.128 0.000 1.023 420 I CA -0.992 60.371 61.300 0.105 0.000 1.083 420 I CB 2.362 40.399 38.000 0.061 0.000 1.245 420 I HN 0.087 nan 8.210 nan 0.000 0.434 421 V N 4.894 124.908 119.914 0.167 0.000 2.487 421 V HA 0.552 4.680 4.120 0.013 0.000 0.298 421 V C -0.026 176.113 176.094 0.076 0.000 1.028 421 V CA -0.476 61.898 62.300 0.122 0.000 0.860 421 V CB 1.841 33.755 31.823 0.150 0.000 0.991 421 V HN 0.858 nan 8.190 nan 0.000 0.427 422 S N 3.865 119.549 115.700 -0.027 0.000 2.689 422 S HA 0.886 5.364 4.470 0.013 0.000 0.306 422 S C -1.091 173.388 174.600 -0.202 0.000 1.104 422 S CA -0.665 57.542 58.200 0.012 0.000 0.973 422 S CB 1.958 65.171 63.200 0.021 0.000 1.121 422 S HN 0.315 nan 8.310 nan 0.000 0.523 423 F N 0.817 120.789 119.950 0.036 0.000 2.551 423 F HA 0.463 4.998 4.527 0.013 0.000 0.316 423 F C 0.065 175.864 175.800 -0.002 0.000 1.089 423 F CA -0.694 57.326 58.000 0.034 0.000 0.915 423 F CB 1.856 40.869 39.000 0.022 0.000 1.186 423 F HN 0.782 nan 8.300 nan 0.000 0.456 424 D N 1.088 121.573 120.400 0.142 0.000 2.466 424 D HA 0.469 5.117 4.640 0.013 0.000 0.262 424 D C 0.995 177.342 176.300 0.079 0.000 1.177 424 D CA -0.452 53.588 54.000 0.067 0.000 1.035 424 D CB 0.510 41.312 40.800 0.004 0.000 1.105 424 D HN 0.510 nan 8.370 nan 0.000 0.551 425 A N -0.163 122.679 122.820 0.038 0.000 1.948 425 A HA -0.022 4.306 4.320 0.013 0.000 0.220 425 A C 2.072 179.678 177.584 0.036 0.000 1.177 425 A CA 2.217 54.271 52.037 0.028 0.000 0.636 425 A CB -1.380 17.626 19.000 0.010 0.000 0.815 425 A HN 0.703 nan 8.150 nan 0.000 0.449 426 A N -1.863 120.981 122.820 0.040 0.000 2.238 426 A HA 0.412 4.740 4.320 0.013 0.000 0.208 426 A C 1.697 179.330 177.584 0.082 0.000 1.177 426 A CA 1.157 53.220 52.037 0.045 0.000 0.804 426 A CB -1.003 18.012 19.000 0.026 0.000 0.823 426 A HN 1.966 nan 8.150 nan 0.000 0.482 427 G N -1.705 107.173 108.800 0.131 0.000 2.137 427 G HA2 -0.004 3.964 3.960 0.013 0.000 0.237 427 G HA3 -0.004 3.964 3.960 0.013 0.000 0.237 427 G C 0.501 175.616 174.900 0.359 0.000 1.002 427 G CA 0.116 45.352 45.100 0.227 0.000 0.702 427 G HN 1.379 nan 8.290 nan 0.000 0.515 428 G N 0.265 109.204 108.800 0.232 0.000 2.338 428 G HA2 0.560 4.528 3.960 0.013 0.000 0.298 428 G HA3 0.560 4.528 3.960 0.013 0.000 0.298 428 G C 0.630 175.490 174.900 -0.067 0.000 1.140 428 G CA -0.252 44.906 45.100 0.096 0.000 0.860 428 G HN 0.893 nan 8.290 nan 0.000 0.470 429 W N 2.341 123.450 121.300 -0.319 0.000 2.303 429 W HA 0.610 5.278 4.660 0.013 0.000 0.334 429 W C -0.904 175.380 176.519 -0.392 0.000 1.197 429 W CA -1.212 55.686 57.345 -0.744 0.000 1.262 429 W CB 0.843 29.846 29.460 -0.761 0.000 1.153 429 W HN 0.322 nan 8.180 nan 0.000 0.596 430 N N 2.566 121.114 118.700 -0.254 0.000 2.519 430 N HA 0.312 5.060 4.740 0.013 0.000 0.291 430 N C -1.565 173.934 175.510 -0.018 0.000 1.107 430 N CA -0.548 52.360 53.050 -0.237 0.000 0.904 430 N CB 1.683 40.038 38.487 -0.220 0.000 1.500 430 N HN 0.457 nan 8.380 nan 0.000 0.510 431 I N 2.208 122.814 120.570 0.060 0.000 2.352 431 I HA 0.094 4.272 4.170 0.013 0.000 0.290 431 I C 0.483 176.602 176.117 0.003 0.000 1.036 431 I CA -0.380 60.990 61.300 0.117 0.000 1.336 431 I CB 0.747 38.868 38.000 0.201 0.000 1.407 431 I HN 0.188 nan 8.210 nan 0.000 0.497 432 E N 6.608 126.798 120.200 -0.016 0.000 2.259 432 E HA 0.090 4.448 4.350 0.013 0.000 0.281 432 E C 0.412 176.960 176.600 -0.087 0.000 1.037 432 E CA 0.061 56.415 56.400 -0.078 0.000 0.854 432 E CB 1.113 30.750 29.700 -0.104 0.000 1.051 432 E HN 0.437 nan 8.360 nan 0.000 0.409 433 E N 1.997 122.131 120.200 -0.111 0.000 2.460 433 E HA -0.017 4.341 4.350 0.013 0.000 0.200 433 E C 0.727 177.242 176.600 -0.141 0.000 1.011 433 E CA 0.061 56.402 56.400 -0.098 0.000 0.912 433 E CB 0.517 30.174 29.700 -0.072 0.000 0.953 433 E HN 0.412 nan 8.360 nan 0.000 0.494 434 E N 0.221 120.277 120.200 -0.240 0.000 2.265 434 E HA -0.098 4.260 4.350 0.013 0.000 0.196 434 E C 1.386 177.690 176.600 -0.492 0.000 0.996 434 E CA 1.056 57.230 56.400 -0.377 0.000 0.832 434 E CB 0.208 29.563 29.700 -0.574 0.000 0.756 434 E HN 0.414 nan 8.360 nan 0.000 0.491 435 G N 0.271 108.832 108.800 -0.397 0.000 2.259 435 G HA2 -0.242 3.726 3.960 0.013 0.000 0.217 435 G HA3 -0.242 3.726 3.960 0.013 0.000 0.217 435 G C 0.072 174.780 174.900 -0.321 0.000 1.001 435 G CA 0.186 45.089 45.100 -0.328 0.000 0.627 435 G HN 0.304 nan 8.290 nan 0.000 0.501 436 Y N -1.266 118.836 120.300 -0.329 0.000 2.625 436 Y HA 0.895 5.454 4.550 0.015 0.000 0.338 436 Y C -0.635 175.201 175.900 -0.106 0.000 1.123 436 Y CA -1.298 56.682 58.100 -0.199 0.000 1.046 436 Y CB 1.181 39.486 38.460 -0.258 0.000 1.299 436 Y HN 0.410 nan 8.280 nan 0.000 0.464 437 Q N 1.223 121.112 119.800 0.148 0.000 2.578 437 Q HA 0.856 5.204 4.340 0.013 0.000 0.284 437 Q C -2.114 173.964 176.000 0.130 0.000 0.960 437 Q CA -0.253 55.607 55.803 0.094 0.000 0.809 437 Q CB 2.559 31.309 28.738 0.020 0.000 1.462 437 Q HN 1.337 nan 8.270 nan 0.000 0.392 438 A N 0.979 123.858 122.820 0.099 0.000 2.549 438 A HA 0.834 5.162 4.320 0.013 0.000 0.297 438 A C -1.352 176.266 177.584 0.057 0.000 1.061 438 A CA -0.028 52.059 52.037 0.084 0.000 0.690 438 A CB 1.313 20.366 19.000 0.089 0.000 1.287 438 A HN 1.227 nan 8.150 nan 0.000 0.402 439 V N -0.805 119.141 119.914 0.053 0.000 2.962 439 V HA 1.041 5.169 4.120 0.013 0.000 0.313 439 V C 0.306 176.419 176.094 0.033 0.000 1.099 439 V CA 0.093 62.416 62.300 0.038 0.000 0.971 439 V CB 0.932 32.778 31.823 0.039 0.000 1.028 439 V HN 2.893 nan 8.190 nan 0.000 0.430 440 G N 2.421 111.234 108.800 0.020 0.000 2.434 440 G HA2 0.091 4.059 3.960 0.013 0.000 0.671 440 G HA3 0.091 4.059 3.960 0.013 0.000 0.671 440 G C 0.526 175.440 174.900 0.022 0.000 1.280 440 G CA 0.338 45.451 45.100 0.021 0.000 0.975 440 G HN 2.249 nan 8.290 nan 0.000 0.510 441 S N -1.244 114.476 115.700 0.033 0.000 2.469 441 S HA 0.213 4.691 4.470 0.013 0.000 0.238 441 S C 1.935 176.589 174.600 0.090 0.000 0.998 441 S CA 1.872 60.099 58.200 0.046 0.000 0.957 441 S CB 0.093 63.323 63.200 0.051 0.000 0.764 441 S HN 2.165 nan 8.310 nan 0.000 0.514 442 G N 1.026 109.896 108.800 0.116 0.000 3.575 442 G HA2 0.299 4.267 3.960 0.013 0.000 0.273 442 G HA3 0.299 4.267 3.960 0.013 0.000 0.273 442 G C 1.138 176.121 174.900 0.138 0.000 1.053 442 G CA 0.296 45.540 45.100 0.242 0.000 0.803 442 G HN 0.588 nan 8.290 nan 0.000 0.528 443 S N 0.638 116.357 115.700 0.031 0.000 2.370 443 S HA -0.138 4.340 4.470 0.013 0.000 0.226 443 S C 2.199 176.773 174.600 -0.043 0.000 1.033 443 S CA 0.953 59.158 58.200 0.009 0.000 1.011 443 S CB -0.303 62.897 63.200 0.001 0.000 0.852 443 S HN 0.110 nan 8.310 nan 0.000 0.457 444 L N 0.671 121.781 121.223 -0.189 0.000 2.012 444 L HA 0.045 4.393 4.340 0.013 0.000 0.210 444 L C 2.453 179.194 176.870 -0.215 0.000 1.073 444 L CA 1.668 56.348 54.840 -0.267 0.000 0.748 444 L CB -1.181 40.600 42.059 -0.463 0.000 0.891 444 L HN 0.272 nan 8.230 nan 0.000 0.431 445 F N -0.665 119.293 119.950 0.013 0.000 2.134 445 F HA -0.170 4.362 4.527 0.008 0.000 0.299 445 F C 2.484 178.289 175.800 0.009 0.000 1.097 445 F CA 1.023 59.028 58.000 0.008 0.000 1.264 445 F CB -1.467 37.533 39.000 -0.001 0.000 1.001 445 F HN 0.053 nan 8.300 nan 0.000 0.479 446 A N 0.041 122.974 122.820 0.188 0.000 1.902 446 A HA -0.184 4.144 4.320 0.013 0.000 0.217 446 A C 2.267 179.878 177.584 0.046 0.000 1.181 446 A CA 1.625 53.728 52.037 0.109 0.000 0.623 446 A CB -0.669 18.392 19.000 0.100 0.000 0.818 446 A HN 0.317 nan 8.150 nan 0.000 0.443 447 K N -0.190 120.243 120.400 0.056 0.000 2.057 447 K HA -0.072 4.256 4.320 0.013 0.000 0.207 447 K C 2.289 178.901 176.600 0.021 0.000 1.049 447 K CA 1.484 57.816 56.287 0.075 0.000 0.931 447 K CB -0.163 32.420 32.500 0.139 0.000 0.714 447 K HN 0.439 nan 8.250 nan 0.000 0.440 448 S N 0.299 116.021 115.700 0.036 0.000 2.423 448 S HA -0.110 4.368 4.470 0.013 0.000 0.231 448 S C 1.937 176.545 174.600 0.013 0.000 1.014 448 S CA 1.137 59.359 58.200 0.036 0.000 0.965 448 S CB -0.052 63.183 63.200 0.059 0.000 0.785 448 S HN 0.285 nan 8.310 nan 0.000 0.495 449 S N 1.235 116.942 115.700 0.011 0.000 2.362 449 S HA 0.083 4.561 4.470 0.013 0.000 0.221 449 S C 1.879 176.431 174.600 -0.080 0.000 1.032 449 S CA 0.756 58.956 58.200 0.001 0.000 0.973 449 S CB -0.277 62.947 63.200 0.041 0.000 0.849 449 S HN 0.426 nan 8.310 nan 0.000 0.465 450 M N 1.000 120.477 119.600 -0.206 0.000 2.279 450 M HA -0.076 4.412 4.480 0.013 0.000 0.264 450 M C 2.280 178.270 176.300 -0.516 0.000 1.062 450 M CA 1.254 56.291 55.300 -0.438 0.000 1.099 450 M CB -0.283 31.825 32.600 -0.822 0.000 1.394 450 M HN 0.297 nan 8.290 nan 0.000 0.426 451 K N 0.531 120.710 120.400 -0.368 0.000 2.063 451 K HA -0.169 4.159 4.320 0.013 0.000 0.208 451 K C 1.779 178.389 176.600 0.016 0.000 1.048 451 K CA 1.196 57.436 56.287 -0.079 0.000 0.928 451 K CB 0.176 32.709 32.500 0.057 0.000 0.713 451 K HN 0.132 nan 8.250 nan 0.000 0.442 452 K N 0.239 120.637 120.400 -0.004 0.000 2.305 452 K HA 0.019 4.347 4.320 0.013 0.000 0.199 452 K C 1.811 178.425 176.600 0.025 0.000 1.047 452 K CA 0.633 56.934 56.287 0.023 0.000 0.976 452 K CB 0.311 32.823 32.500 0.020 0.000 0.765 452 K HN 0.250 nan 8.250 nan 0.000 0.474 453 L N -1.017 120.212 121.223 0.010 0.000 2.638 453 L HA 0.096 4.444 4.340 0.013 0.000 0.232 453 L C 1.896 178.801 176.870 0.058 0.000 1.099 453 L CA -0.066 54.786 54.840 0.020 0.000 0.883 453 L CB -0.197 41.865 42.059 0.004 0.000 1.136 453 L HN -0.049 nan 8.230 nan 0.000 0.492 454 Y N 1.821 122.082 120.300 -0.065 0.000 2.256 454 Y HA -0.313 4.244 4.550 0.011 0.000 0.288 454 Y C 2.829 178.753 175.900 0.040 0.000 1.155 454 Y CA 1.385 59.483 58.100 -0.005 0.000 1.203 454 Y CB -0.214 38.277 38.460 0.052 0.000 0.980 454 Y HN 0.297 nan 8.280 nan 0.000 0.530 455 S N -0.900 114.796 115.700 -0.007 0.000 2.469 455 S HA -0.232 4.246 4.470 0.013 0.000 0.238 455 S C 1.610 176.151 174.600 -0.099 0.000 0.998 455 S CA 1.331 59.493 58.200 -0.063 0.000 0.957 455 S CB -0.479 62.724 63.200 0.006 0.000 0.764 455 S HN 0.664 nan 8.310 nan 0.000 0.514 456 Q N 0.554 120.303 119.800 -0.085 0.000 2.432 456 Q HA 0.207 4.555 4.340 0.013 0.000 0.205 456 Q C -0.302 175.639 176.000 -0.099 0.000 0.945 456 Q CA 0.130 55.889 55.803 -0.073 0.000 0.924 456 Q CB 0.151 28.863 28.738 -0.043 0.000 1.016 456 Q HN 0.404 nan 8.270 nan 0.000 0.503 457 V N 2.070 121.881 119.914 -0.173 0.000 2.415 457 V HA 0.008 4.136 4.120 0.013 0.000 0.267 457 V C 1.059 177.075 176.094 -0.129 0.000 1.042 457 V CA 0.847 63.051 62.300 -0.159 0.000 1.000 457 V CB 0.731 32.404 31.823 -0.250 0.000 1.015 457 V HN 0.368 nan 8.190 nan 0.000 0.478 458 T N -0.396 114.119 114.554 -0.065 0.000 2.975 458 T HA 0.289 4.647 4.350 0.013 0.000 0.261 458 T C 0.092 174.799 174.700 0.012 0.000 0.984 458 T CA 0.297 62.380 62.100 -0.029 0.000 0.911 458 T CB 0.343 69.191 68.868 -0.033 0.000 1.127 458 T HN 0.701 nan 8.240 nan 0.000 0.514 459 D N -0.851 119.539 120.400 -0.017 0.000 2.851 459 D HA 0.464 5.112 4.640 0.013 0.000 0.339 459 D C 1.306 177.388 176.300 -0.363 0.000 1.347 459 D CA -0.280 53.690 54.000 -0.050 0.000 0.888 459 D CB 0.181 40.946 40.800 -0.059 0.000 1.431 459 D HN -0.048 nan 8.370 nan 0.000 0.509 460 G N -0.795 107.613 108.800 -0.652 0.000 2.422 460 G HA2 -0.229 3.739 3.960 0.013 0.000 0.218 460 G HA3 -0.229 3.739 3.960 0.013 0.000 0.218 460 G C 0.994 175.586 174.900 -0.513 0.000 1.146 460 G CA 1.246 45.696 45.100 -1.083 0.000 0.769 460 G HN 0.586 nan 8.290 nan 0.000 0.547 461 D N 0.224 120.451 120.400 -0.287 0.000 2.162 461 D HA -0.089 4.559 4.640 0.013 0.000 0.203 461 D C 2.805 179.021 176.300 -0.141 0.000 0.967 461 D CA 1.386 55.280 54.000 -0.176 0.000 0.840 461 D CB 0.090 40.816 40.800 -0.123 0.000 0.972 461 D HN 0.368 nan 8.370 nan 0.000 0.482 462 S N -1.088 114.531 115.700 -0.136 0.000 2.428 462 S HA 0.004 4.482 4.470 0.013 0.000 0.230 462 S C 2.170 176.724 174.600 -0.075 0.000 1.014 462 S CA 0.786 58.931 58.200 -0.092 0.000 0.957 462 S CB -0.407 62.746 63.200 -0.079 0.000 0.784 462 S HN 0.264 nan 8.310 nan 0.000 0.499 463 G N 1.644 110.374 108.800 -0.116 0.000 2.403 463 G HA2 -0.009 3.959 3.960 0.013 0.000 0.216 463 G HA3 -0.009 3.959 3.960 0.013 0.000 0.216 463 G C 1.328 176.225 174.900 -0.006 0.000 1.154 463 G CA 0.766 45.846 45.100 -0.033 0.000 0.784 463 G HN 0.457 nan 8.290 nan 0.000 0.538 464 L N 0.587 121.766 121.223 -0.073 0.000 2.109 464 L HA 0.207 4.555 4.340 0.013 0.000 0.207 464 L C 2.593 179.454 176.870 -0.016 0.000 1.086 464 L CA 1.603 56.423 54.840 -0.034 0.000 0.760 464 L CB -0.511 41.507 42.059 -0.068 0.000 0.910 464 L HN 0.168 nan 8.230 nan 0.000 0.437 465 R N -0.766 119.712 120.500 -0.035 0.000 2.073 465 R HA -0.121 4.227 4.340 0.013 0.000 0.234 465 R C 2.021 178.318 176.300 -0.004 0.000 1.134 465 R CA 1.951 58.033 56.100 -0.030 0.000 0.952 465 R CB -0.349 29.924 30.300 -0.046 0.000 0.850 465 R HN 0.358 nan 8.270 nan 0.000 0.433 466 V N 1.221 121.141 119.914 0.010 0.000 2.407 466 V HA -0.206 3.922 4.120 0.013 0.000 0.248 466 V C 2.555 178.678 176.094 0.048 0.000 1.055 466 V CA 1.770 64.089 62.300 0.031 0.000 1.049 466 V CB -0.697 31.158 31.823 0.054 0.000 0.662 466 V HN 0.500 nan 8.190 nan 0.000 0.455 467 A N -0.136 122.721 122.820 0.062 0.000 1.902 467 A HA -0.157 4.171 4.320 0.013 0.000 0.217 467 A C 2.376 180.004 177.584 0.073 0.000 1.181 467 A CA 2.096 54.178 52.037 0.076 0.000 0.623 467 A CB -0.651 18.401 19.000 0.087 0.000 0.818 467 A HN 0.343 nan 8.150 nan 0.000 0.443 468 V N -0.183 119.767 119.914 0.061 0.000 2.427 468 V HA -0.231 3.897 4.120 0.013 0.000 0.248 468 V C 2.456 178.611 176.094 0.103 0.000 1.051 468 V CA 2.217 64.563 62.300 0.077 0.000 1.048 468 V CB -0.655 31.197 31.823 0.048 0.000 0.666 468 V HN 0.745 nan 8.190 nan 0.000 0.456 469 E N 0.125 120.366 120.200 0.069 0.000 2.106 469 E HA -0.166 4.192 4.350 0.013 0.000 0.192 469 E C 2.249 178.927 176.600 0.131 0.000 0.984 469 E CA 1.118 57.569 56.400 0.085 0.000 0.806 469 E CB -0.188 29.527 29.700 0.026 0.000 0.750 469 E HN 0.578 nan 8.360 nan 0.000 0.458 470 A N 0.746 123.620 122.820 0.090 0.000 1.898 470 A HA -0.136 4.192 4.320 0.013 0.000 0.216 470 A C 2.126 179.774 177.584 0.105 0.000 1.181 470 A CA 0.923 53.009 52.037 0.081 0.000 0.620 470 A CB -0.550 18.478 19.000 0.046 0.000 0.819 470 A HN 0.284 nan 8.150 nan 0.000 0.442 471 L N -2.230 119.061 121.223 0.113 0.000 2.093 471 L HA -0.173 4.175 4.340 0.013 0.000 0.208 471 L C 2.556 179.489 176.870 0.105 0.000 1.085 471 L CA 1.584 56.487 54.840 0.105 0.000 0.755 471 L CB -0.523 41.599 42.059 0.105 0.000 0.904 471 L HN 0.605 nan 8.230 nan 0.000 0.435 472 Y N 0.935 121.253 120.300 0.030 0.000 2.181 472 Y HA -0.286 4.269 4.550 0.008 0.000 0.288 472 Y C 2.359 178.258 175.900 -0.002 0.000 1.146 472 Y CA 1.751 59.861 58.100 0.017 0.000 1.164 472 Y CB -0.094 38.378 38.460 0.021 0.000 0.982 472 Y HN 0.205 nan 8.280 nan 0.000 0.515 473 D N -0.061 120.403 120.400 0.107 0.000 2.144 473 D HA -0.148 4.500 4.640 0.013 0.000 0.200 473 D C 2.242 178.499 176.300 -0.071 0.000 0.978 473 D CA 1.261 55.270 54.000 0.015 0.000 0.833 473 D CB -0.371 40.487 40.800 0.097 0.000 0.961 473 D HN 0.492 nan 8.370 nan 0.000 0.470 474 A N 1.189 124.015 122.820 0.011 0.000 1.902 474 A HA -0.074 4.254 4.320 0.013 0.000 0.217 474 A C 2.312 179.840 177.584 -0.094 0.000 1.181 474 A CA 2.112 54.179 52.037 0.050 0.000 0.623 474 A CB -0.539 18.527 19.000 0.111 0.000 0.818 474 A HN 0.241 nan 8.150 nan 0.000 0.443 475 A N -0.631 122.101 122.820 -0.147 0.000 1.968 475 A HA -0.091 4.237 4.320 0.013 0.000 0.217 475 A C 1.803 179.213 177.584 -0.290 0.000 1.169 475 A CA 1.833 53.751 52.037 -0.199 0.000 0.638 475 A CB -0.494 18.382 19.000 -0.206 0.000 0.812 475 A HN 0.461 nan 8.150 nan 0.000 0.446 476 D N -0.333 119.839 120.400 -0.379 0.000 2.219 476 D HA -0.095 4.553 4.640 0.013 0.000 0.205 476 D C 1.043 177.138 176.300 -0.341 0.000 0.970 476 D CA 1.246 55.025 54.000 -0.369 0.000 0.851 476 D CB 0.019 40.604 40.800 -0.358 0.000 0.943 476 D HN 0.409 nan 8.370 nan 0.000 0.488 477 D N -0.978 119.131 120.400 -0.484 0.000 2.454 477 D HA 0.025 4.673 4.640 0.013 0.000 0.219 477 D C -0.326 175.631 176.300 -0.571 0.000 1.081 477 D CA 0.109 53.690 54.000 -0.698 0.000 0.867 477 D CB 0.579 40.552 40.800 -1.379 0.000 1.054 477 D HN 0.183 nan 8.370 nan 0.000 0.500 478 D N -0.046 120.135 120.400 -0.364 0.000 2.425 478 D HA 0.079 4.727 4.640 0.013 0.000 0.240 478 D C 1.202 177.462 176.300 -0.067 0.000 1.080 478 D CA -0.398 53.551 54.000 -0.085 0.000 0.836 478 D CB 1.469 42.344 40.800 0.124 0.000 1.125 478 D HN -0.200 nan 8.370 nan 0.000 0.525 479 S N 2.571 118.244 115.700 -0.046 0.000 2.469 479 S HA -0.116 4.362 4.470 0.013 0.000 0.238 479 S C 1.770 176.356 174.600 -0.025 0.000 0.998 479 S CA 0.631 58.806 58.200 -0.043 0.000 0.957 479 S CB -0.114 63.066 63.200 -0.033 0.000 0.764 479 S HN 0.460 nan 8.310 nan 0.000 0.514 480 A N 0.700 123.518 122.820 -0.003 0.000 2.208 480 A HA 0.317 4.645 4.320 0.013 0.000 0.209 480 A C 0.979 178.565 177.584 0.004 0.000 1.161 480 A CA 0.340 52.380 52.037 0.005 0.000 0.782 480 A CB -0.252 18.759 19.000 0.019 0.000 0.816 480 A HN 0.452 nan 8.150 nan 0.000 0.477 481 T N 0.443 114.995 114.554 -0.004 0.000 2.794 481 T HA 0.522 4.880 4.350 0.013 0.000 0.280 481 T C 0.273 174.952 174.700 -0.034 0.000 0.987 481 T CA -0.004 62.092 62.100 -0.006 0.000 0.993 481 T CB 1.547 70.421 68.868 0.010 0.000 0.939 481 T HN 0.303 nan 8.240 nan 0.000 0.449 482 G N 1.654 110.438 108.800 -0.026 0.000 2.325 482 G HA2 0.545 4.513 3.960 0.013 0.000 0.298 482 G HA3 0.545 4.513 3.960 0.013 0.000 0.298 482 G C 0.472 175.345 174.900 -0.045 0.000 1.134 482 G CA -0.603 44.472 45.100 -0.041 0.000 0.876 482 G HN 0.866 nan 8.290 nan 0.000 0.452 483 G N 1.803 110.559 108.800 -0.073 0.000 2.588 483 G HA2 0.533 4.501 3.960 0.013 0.000 0.281 483 G HA3 0.533 4.501 3.960 0.013 0.000 0.281 483 G C -2.454 172.435 174.900 -0.017 0.000 1.236 483 G CA -1.034 44.029 45.100 -0.060 0.000 0.969 483 G HN 0.507 nan 8.290 nan 0.000 0.504 484 P HA 0.148 nan 4.420 nan 0.000 0.271 484 P C -0.848 176.364 177.300 -0.146 0.000 1.226 484 P CA -0.086 63.001 63.100 -0.021 0.000 0.765 484 P CB 0.894 32.744 31.700 0.249 0.000 0.835 485 D N 3.484 123.682 120.400 -0.336 0.000 2.441 485 D HA 0.076 4.724 4.640 0.013 0.000 0.221 485 D C 0.743 176.847 176.300 -0.327 0.000 1.156 485 D CA -0.205 53.639 54.000 -0.259 0.000 0.896 485 D CB 0.467 41.136 40.800 -0.219 0.000 1.028 485 D HN 0.036 nan 8.370 nan 0.000 0.509 486 L N 3.920 125.056 121.223 -0.144 0.000 2.217 486 L HA -0.077 4.271 4.340 0.013 0.000 0.211 486 L C 2.290 179.144 176.870 -0.026 0.000 1.107 486 L CA 0.745 55.564 54.840 -0.036 0.000 0.783 486 L CB -0.331 41.764 42.059 0.059 0.000 0.919 486 L HN 0.335 nan 8.230 nan 0.000 0.442 487 V N -0.712 119.174 119.914 -0.047 0.000 2.323 487 V HA -0.214 3.914 4.120 0.013 0.000 0.244 487 V C 2.437 178.507 176.094 -0.040 0.000 1.041 487 V CA 1.591 63.873 62.300 -0.030 0.000 1.025 487 V CB -0.434 31.371 31.823 -0.030 0.000 0.656 487 V HN 0.387 nan 8.190 nan 0.000 0.451 488 R N -0.187 120.267 120.500 -0.077 0.000 2.276 488 R HA 0.228 4.576 4.340 0.013 0.000 0.196 488 R C 1.486 177.736 176.300 -0.083 0.000 0.961 488 R CA 0.663 56.719 56.100 -0.072 0.000 1.024 488 R CB 0.149 30.400 30.300 -0.081 0.000 0.940 488 R HN 0.594 nan 8.270 nan 0.000 0.480 489 G N 1.950 110.662 108.800 -0.147 0.000 2.225 489 G HA2 -0.252 3.716 3.960 0.013 0.000 0.264 489 G HA3 -0.252 3.716 3.960 0.013 0.000 0.264 489 G C -0.068 174.674 174.900 -0.263 0.000 1.060 489 G CA -0.119 44.914 45.100 -0.112 0.000 0.833 489 G HN 0.224 nan 8.290 nan 0.000 0.498 490 I N -0.208 120.034 120.570 -0.546 0.000 2.354 490 I HA 0.687 4.865 4.170 0.013 0.000 0.292 490 I C -0.012 175.677 176.117 -0.714 0.000 0.989 490 I CA -0.927 60.136 61.300 -0.394 0.000 1.188 490 I CB 1.002 38.879 38.000 -0.205 0.000 1.342 490 I HN -0.015 nan 8.210 nan 0.000 0.457 491 F N 5.546 125.503 119.950 0.012 0.000 2.611 491 F HA 0.587 5.121 4.527 0.012 0.000 0.324 491 F C -2.273 173.535 175.800 0.013 0.000 1.061 491 F CA -2.556 55.455 58.000 0.017 0.000 0.954 491 F CB 0.892 39.901 39.000 0.014 0.000 1.301 491 F HN 0.189 nan 8.300 nan 0.000 0.482 492 P HA 0.111 nan 4.420 nan 0.000 0.267 492 P C -0.541 176.816 177.300 0.096 0.000 1.200 492 P CA -0.099 63.072 63.100 0.118 0.000 0.772 492 P CB 0.395 32.166 31.700 0.118 0.000 0.855 493 T N -0.611 113.971 114.554 0.046 0.000 2.922 493 T HA 0.777 5.135 4.350 0.013 0.000 0.285 493 T C -0.434 174.276 174.700 0.016 0.000 1.005 493 T CA -0.730 61.379 62.100 0.015 0.000 1.061 493 T CB 1.301 70.144 68.868 -0.042 0.000 1.007 493 T HN 0.444 nan 8.240 nan 0.000 0.502 494 A N 1.281 124.107 122.820 0.011 0.000 2.572 494 A HA 0.727 5.055 4.320 0.013 0.000 0.295 494 A C -1.173 176.424 177.584 0.023 0.000 1.072 494 A CA -0.817 51.234 52.037 0.025 0.000 0.691 494 A CB 1.814 20.834 19.000 0.035 0.000 1.291 494 A HN 0.883 nan 8.150 nan 0.000 0.404 495 V N 1.874 121.816 119.914 0.047 0.000 2.656 495 V HA 0.600 4.728 4.120 0.013 0.000 0.307 495 V C -0.719 175.429 176.094 0.090 0.000 1.051 495 V CA -0.397 61.937 62.300 0.058 0.000 0.893 495 V CB 1.827 33.690 31.823 0.068 0.000 0.999 495 V HN 0.819 nan 8.190 nan 0.000 0.426 496 I N 5.317 125.940 120.570 0.088 0.000 2.436 496 I HA 0.610 4.788 4.170 0.013 0.000 0.289 496 I C -1.178 175.012 176.117 0.121 0.000 1.010 496 I CA -0.533 60.850 61.300 0.138 0.000 1.098 496 I CB 1.273 39.339 38.000 0.110 0.000 1.266 496 I HN 0.555 nan 8.210 nan 0.000 0.434 497 I N 7.153 127.817 120.570 0.156 0.000 2.418 497 I HA 0.462 4.640 4.170 0.013 0.000 0.287 497 I C -1.085 175.041 176.117 0.015 0.000 1.008 497 I CA -0.511 60.844 61.300 0.091 0.000 1.104 497 I CB 1.554 39.647 38.000 0.156 0.000 1.264 497 I HN 0.540 nan 8.210 nan 0.000 0.438 498 D N 4.771 125.074 120.400 -0.163 0.000 2.904 498 D HA 0.453 5.101 4.640 0.013 0.000 0.290 498 D C 0.875 176.648 176.300 -0.878 0.000 1.180 498 D CA -0.520 53.171 54.000 -0.514 0.000 1.065 498 D CB 0.696 41.395 40.800 -0.169 0.000 1.386 498 D HN 0.345 nan 8.370 nan 0.000 0.599 499 A N -0.629 121.674 122.820 -0.862 0.000 2.070 499 A HA -0.122 4.206 4.320 0.013 0.000 0.220 499 A C 1.202 178.776 177.584 -0.017 0.000 1.159 499 A CA 1.564 53.340 52.037 -0.436 0.000 0.656 499 A CB -0.738 18.168 19.000 -0.158 0.000 0.800 499 A HN 0.517 nan 8.150 nan 0.000 0.453 500 D N -0.771 119.584 120.400 -0.075 0.000 2.340 500 D HA 0.343 4.991 4.640 0.013 0.000 0.220 500 D C 1.083 177.304 176.300 -0.131 0.000 1.039 500 D CA 1.196 55.171 54.000 -0.042 0.000 0.866 500 D CB 0.197 40.969 40.800 -0.045 0.000 0.913 500 D HN 0.598 nan 8.370 nan 0.000 0.523 501 G N 0.555 109.216 108.800 -0.231 0.000 2.525 501 G HA2 0.101 4.069 3.960 0.013 0.000 0.685 501 G HA3 0.101 4.069 3.960 0.013 0.000 0.685 501 G C -0.749 173.999 174.900 -0.252 0.000 1.290 501 G CA -0.499 44.291 45.100 -0.515 0.000 0.915 501 G HN 0.327 nan 8.290 nan 0.000 0.548 502 A N -0.578 122.102 122.820 -0.233 0.000 2.320 502 A HA 0.837 5.165 4.320 0.013 0.000 0.287 502 A C 0.584 178.136 177.584 -0.052 0.000 1.181 502 A CA 0.386 52.377 52.037 -0.075 0.000 0.831 502 A CB 0.437 19.423 19.000 -0.023 0.000 1.102 502 A HN 2.338 nan 8.150 nan 0.000 0.513 503 V N 0.247 120.152 119.914 -0.016 0.000 2.789 503 V HA 0.511 4.639 4.120 0.013 0.000 0.311 503 V C -0.698 175.401 176.094 0.008 0.000 1.073 503 V CA -1.185 61.109 62.300 -0.010 0.000 0.921 503 V CB 1.938 33.751 31.823 -0.018 0.000 1.009 503 V HN 0.740 nan 8.190 nan 0.000 0.426 504 D N 2.224 122.627 120.400 0.005 0.000 2.351 504 D HA 0.326 4.974 4.640 0.013 0.000 0.251 504 D C -0.079 176.221 176.300 0.001 0.000 1.137 504 D CA 0.140 54.142 54.000 0.004 0.000 0.879 504 D CB 2.209 43.009 40.800 0.001 0.000 1.181 504 D HN 0.499 nan 8.370 nan 0.000 0.448 505 V N 4.807 124.722 119.914 0.001 0.000 2.555 505 V HA 0.110 4.238 4.120 0.013 0.000 0.286 505 V C -1.787 174.301 176.094 -0.010 0.000 1.044 505 V CA -1.218 61.078 62.300 -0.006 0.000 1.026 505 V CB 0.774 32.594 31.823 -0.005 0.000 0.981 505 V HN 0.411 nan 8.190 nan 0.000 0.480 506 P HA 0.073 nan 4.420 nan 0.000 0.269 506 P C 0.903 178.187 177.300 -0.025 0.000 1.209 506 P CA -0.105 62.984 63.100 -0.018 0.000 0.776 506 P CB 0.650 32.335 31.700 -0.026 0.000 0.876 507 E N 1.432 121.626 120.200 -0.011 0.000 2.153 507 E HA -0.200 4.158 4.350 0.013 0.000 0.194 507 E C 1.590 178.139 176.600 -0.086 0.000 0.988 507 E CA 1.689 58.085 56.400 -0.007 0.000 0.811 507 E CB -0.007 29.722 29.700 0.049 0.000 0.746 507 E HN 0.550 nan 8.360 nan 0.000 0.466 508 S N 0.410 116.063 115.700 -0.078 0.000 2.382 508 S HA -0.199 4.279 4.470 0.013 0.000 0.228 508 S C 2.005 176.513 174.600 -0.153 0.000 1.027 508 S CA 1.150 59.281 58.200 -0.116 0.000 0.991 508 S CB -0.266 62.892 63.200 -0.071 0.000 0.823 508 S HN 0.101 nan 8.310 nan 0.000 0.469 509 R N 1.494 121.923 120.500 -0.118 0.000 2.075 509 R HA 0.224 4.572 4.340 0.013 0.000 0.232 509 R C 2.094 178.304 176.300 -0.150 0.000 1.126 509 R CA 1.625 57.656 56.100 -0.115 0.000 0.963 509 R CB -0.924 29.328 30.300 -0.080 0.000 0.858 509 R HN 0.589 nan 8.270 nan 0.000 0.435 510 I N 0.339 120.816 120.570 -0.155 0.000 2.394 510 I HA -0.164 4.014 4.170 0.013 0.000 0.251 510 I C 2.278 178.174 176.117 -0.368 0.000 1.136 510 I CA 1.162 62.365 61.300 -0.163 0.000 1.425 510 I CB -0.363 37.600 38.000 -0.062 0.000 1.079 510 I HN 0.261 nan 8.210 nan 0.000 0.425 511 A N 0.536 122.979 122.820 -0.629 0.000 1.902 511 A HA -0.223 4.105 4.320 0.013 0.000 0.217 511 A C 2.238 179.490 177.584 -0.553 0.000 1.181 511 A CA 1.690 53.046 52.037 -1.135 0.000 0.623 511 A CB -0.548 17.849 19.000 -1.005 0.000 0.818 511 A HN 0.411 nan 8.150 nan 0.000 0.443 512 E N -0.262 119.746 120.200 -0.321 0.000 2.051 512 E HA -0.159 4.199 4.350 0.013 0.000 0.192 512 E C 1.966 178.471 176.600 -0.158 0.000 0.991 512 E CA 1.305 57.590 56.400 -0.192 0.000 0.799 512 E CB -0.276 29.340 29.700 -0.139 0.000 0.748 512 E HN 0.624 nan 8.360 nan 0.000 0.449 513 L N 0.277 121.408 121.223 -0.153 0.000 2.093 513 L HA -0.149 4.199 4.340 0.013 0.000 0.208 513 L C 2.513 179.320 176.870 -0.105 0.000 1.085 513 L CA 0.942 55.714 54.840 -0.113 0.000 0.755 513 L CB -0.371 41.634 42.059 -0.091 0.000 0.904 513 L HN 0.149 nan 8.230 nan 0.000 0.435 514 A N 0.053 122.808 122.820 -0.109 0.000 1.930 514 A HA -0.155 4.173 4.320 0.013 0.000 0.217 514 A C 2.383 179.941 177.584 -0.044 0.000 1.175 514 A CA 1.192 53.211 52.037 -0.030 0.000 0.627 514 A CB -0.359 18.712 19.000 0.118 0.000 0.815 514 A HN 0.313 nan 8.150 nan 0.000 0.443 515 R N -0.540 119.921 120.500 -0.066 0.000 2.090 515 R HA 0.017 4.365 4.340 0.013 0.000 0.228 515 R C 2.428 178.685 176.300 -0.071 0.000 1.110 515 R CA 1.062 57.138 56.100 -0.039 0.000 0.973 515 R CB -0.381 29.895 30.300 -0.041 0.000 0.869 515 R HN 0.485 nan 8.270 nan 0.000 0.440 516 A N 1.098 123.864 122.820 -0.089 0.000 1.930 516 A HA -0.106 4.222 4.320 0.013 0.000 0.217 516 A C 2.097 179.610 177.584 -0.118 0.000 1.175 516 A CA 1.074 53.058 52.037 -0.089 0.000 0.627 516 A CB -0.357 18.594 19.000 -0.082 0.000 0.815 516 A HN 0.155 nan 8.150 nan 0.000 0.443 517 I N -0.424 120.049 120.570 -0.162 0.000 2.202 517 I HA -0.238 3.940 4.170 0.013 0.000 0.242 517 I C 2.228 178.138 176.117 -0.346 0.000 1.091 517 I CA 1.269 62.416 61.300 -0.254 0.000 1.368 517 I CB -0.242 37.572 38.000 -0.311 0.000 1.058 517 I HN 0.279 nan 8.210 nan 0.000 0.410 518 I N 0.394 120.766 120.570 -0.330 0.000 2.286 518 I HA -0.271 3.907 4.170 0.013 0.000 0.248 518 I C 2.346 178.395 176.117 -0.113 0.000 1.115 518 I CA 1.489 62.644 61.300 -0.242 0.000 1.392 518 I CB -0.345 37.606 38.000 -0.080 0.000 1.065 518 I HN 0.241 nan 8.210 nan 0.000 0.418 519 E N 0.273 120.419 120.200 -0.089 0.000 2.107 519 E HA -0.162 4.196 4.350 0.013 0.000 0.191 519 E C 2.239 178.807 176.600 -0.054 0.000 0.982 519 E CA 1.478 57.847 56.400 -0.053 0.000 0.809 519 E CB -0.086 29.589 29.700 -0.043 0.000 0.756 519 E HN 0.507 nan 8.360 nan 0.000 0.459 520 S N 0.552 116.207 115.700 -0.075 0.000 2.481 520 S HA 0.002 4.480 4.470 0.013 0.000 0.231 520 S C 1.793 176.362 174.600 -0.051 0.000 0.996 520 S CA 0.279 58.443 58.200 -0.060 0.000 0.942 520 S CB 0.078 63.238 63.200 -0.067 0.000 0.768 520 S HN 0.072 nan 8.310 nan 0.000 0.520 521 R N 1.356 121.818 120.500 -0.063 0.000 2.173 521 R HA 0.341 4.689 4.340 0.013 0.000 0.208 521 R C 0.872 177.173 176.300 0.001 0.000 1.035 521 R CA 0.257 56.343 56.100 -0.024 0.000 1.004 521 R CB -0.686 29.607 30.300 -0.013 0.000 0.917 521 R HN 0.402 nan 8.270 nan 0.000 0.462 522 S N 0.000 115.696 115.700 -0.006 0.000 2.498 522 S HA 0.000 4.478 4.470 0.013 0.000 0.327 522 S CA 0.000 58.203 58.200 0.005 0.000 1.107 522 S CB 0.000 63.202 63.200 0.003 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517