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 3hf9_1_e DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAXXXXXLAL 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 0.000 174.728 174.700 0.046 0.000 1.109 302 T CA 0.000 62.129 62.100 0.048 0.000 1.349 302 T CB 0.000 68.906 68.868 0.064 0.000 0.612 303 I N 2.184 122.784 120.570 0.051 0.000 2.646 303 I HA 0.801 4.971 4.170 0.000 0.000 0.299 303 I C -0.358 175.801 176.117 0.070 0.000 1.036 303 I CA -1.060 60.274 61.300 0.057 0.000 1.074 303 I CB 1.857 39.891 38.000 0.056 0.000 1.258 303 I HN 0.444 nan 8.210 nan 0.000 0.430 304 V N 3.422 123.383 119.914 0.078 0.000 2.925 304 V HA 0.911 5.031 4.120 0.000 0.000 0.311 304 V C -0.694 175.463 176.094 0.104 0.000 1.104 304 V CA -0.468 61.886 62.300 0.090 0.000 0.954 304 V CB 2.309 34.183 31.823 0.084 0.000 1.022 304 V HN 0.972 nan 8.190 nan 0.000 0.427 305 A N 4.809 127.701 122.820 0.120 0.000 2.547 305 A HA 0.961 5.281 4.320 0.000 0.000 0.297 305 A C -1.672 176.005 177.584 0.155 0.000 1.056 305 A CA -0.467 51.652 52.037 0.136 0.000 0.688 305 A CB 1.755 20.832 19.000 0.128 0.000 1.282 305 A HN 1.527 nan 8.150 nan 0.000 0.400 306 L N -1.192 120.142 121.223 0.185 0.000 2.465 306 L HA 0.774 5.114 4.340 0.000 0.000 0.257 306 L C -0.783 176.242 176.870 0.259 0.000 0.988 306 L CA -0.818 54.156 54.840 0.222 0.000 0.827 306 L CB 1.528 43.753 42.059 0.276 0.000 1.397 306 L HN 0.506 nan 8.230 nan 0.000 0.410 307 K N 1.641 122.191 120.400 0.251 0.000 2.174 307 K HA 0.589 4.910 4.320 0.000 0.000 0.275 307 K C -1.283 175.510 176.600 0.320 0.000 1.015 307 K CA -0.388 56.012 56.287 0.188 0.000 0.933 307 K CB 1.016 33.581 32.500 0.108 0.000 1.025 307 K HN 0.712 nan 8.250 nan 0.000 0.463 308 Y N -0.481 119.922 120.300 0.171 0.000 2.662 308 Y HA 0.568 5.118 4.550 0.000 0.000 0.335 308 Y C -2.897 173.058 175.900 0.092 0.000 1.066 308 Y CA -3.764 54.405 58.100 0.115 0.000 1.116 308 Y CB 0.220 38.733 38.460 0.088 0.000 1.308 308 Y HN 0.367 nan 8.280 nan 0.000 0.502 309 P HA 0.241 nan 4.420 nan 0.000 0.269 309 P C 0.563 177.930 177.300 0.112 0.000 1.252 309 P CA 1.626 64.796 63.100 0.117 0.000 0.780 309 P CB 0.635 32.418 31.700 0.138 0.000 0.829 310 G N 2.107 110.891 108.800 -0.027 0.000 2.176 310 G HA2 0.029 3.989 3.960 0.000 0.000 0.232 310 G HA3 0.029 3.989 3.960 0.000 0.000 0.232 310 G C 0.302 175.163 174.900 -0.064 0.000 0.986 310 G CA -0.287 44.844 45.100 0.051 0.000 0.643 310 G HN 0.937 nan 8.290 nan 0.000 0.522 311 G N -2.005 106.408 108.800 -0.644 0.000 2.490 311 G HA2 0.796 4.756 3.960 0.000 0.000 0.308 311 G HA3 0.796 4.756 3.960 0.000 0.000 0.308 311 G C -0.912 173.614 174.900 -0.623 0.000 1.286 311 G CA 0.601 45.347 45.100 -0.590 0.000 0.825 311 G HN 1.667 nan 8.290 nan 0.000 0.479 312 V N -2.591 117.226 119.914 -0.162 0.000 3.040 312 V HA 0.906 5.026 4.120 0.000 0.000 0.312 312 V C -0.650 175.615 176.094 0.285 0.000 1.115 312 V CA -1.095 61.246 62.300 0.068 0.000 0.998 312 V CB 1.243 33.130 31.823 0.107 0.000 1.042 312 V HN 1.512 nan 8.190 nan 0.000 0.433 313 V N 3.977 124.080 119.914 0.315 0.000 2.735 313 V HA 0.827 4.947 4.120 0.000 0.000 0.310 313 V C -0.683 175.521 176.094 0.185 0.000 1.061 313 V CA -0.599 61.855 62.300 0.256 0.000 0.913 313 V CB 1.836 33.804 31.823 0.241 0.000 1.005 313 V HN 1.193 nan 8.190 nan 0.000 0.428 314 M N 6.401 126.089 119.600 0.146 0.000 2.393 314 M HA 0.896 5.376 4.480 0.000 0.000 0.299 314 M C -1.178 175.178 176.300 0.094 0.000 1.103 314 M CA -0.355 55.018 55.300 0.123 0.000 0.910 314 M CB 1.904 34.580 32.600 0.125 0.000 1.659 314 M HN 0.967 nan 8.290 nan 0.000 0.445 315 A N 2.788 125.658 122.820 0.084 0.000 2.498 315 A HA 0.978 5.298 4.320 0.000 0.000 0.298 315 A C -0.879 176.739 177.584 0.056 0.000 1.075 315 A CA -0.447 51.629 52.037 0.065 0.000 0.714 315 A CB 1.981 21.024 19.000 0.072 0.000 1.299 315 A HN 1.026 nan 8.150 nan 0.000 0.407 316 G N 1.285 110.109 108.800 0.040 0.000 2.731 316 G HA2 0.533 4.493 3.960 0.000 0.000 0.298 316 G HA3 0.533 4.493 3.960 0.000 0.000 0.298 316 G C -0.877 174.040 174.900 0.028 0.000 1.424 316 G CA -0.252 44.867 45.100 0.032 0.000 1.029 316 G HN 0.939 nan 8.290 nan 0.000 0.518 317 D N 0.803 121.221 120.400 0.030 0.000 2.352 317 D HA 0.081 4.721 4.640 0.000 0.000 0.238 317 D C 0.300 176.606 176.300 0.011 0.000 1.286 317 D CA -0.319 53.695 54.000 0.023 0.000 0.923 317 D CB 1.232 42.041 40.800 0.016 0.000 1.146 317 D HN 0.271 nan 8.370 nan 0.000 0.471 318 R N -0.726 119.776 120.500 0.004 0.000 2.476 318 R HA 0.138 4.478 4.340 0.000 0.000 0.276 318 R C 0.629 176.927 176.300 -0.003 0.000 0.941 318 R CA -0.476 55.624 56.100 0.000 0.000 1.088 318 R CB -0.133 30.166 30.300 -0.001 0.000 1.216 318 R HN 0.450 nan 8.270 nan 0.000 0.533 319 R N 1.662 122.158 120.500 -0.007 0.000 2.560 319 R HA 0.245 4.585 4.340 0.000 0.000 0.270 319 R C -0.486 175.814 176.300 0.000 0.000 1.074 319 R CA 0.112 56.206 56.100 -0.009 0.000 1.140 319 R CB 0.810 31.100 30.300 -0.018 0.000 1.073 319 R HN 0.079 nan 8.270 nan 0.000 0.527 320 S N 0.517 116.217 115.700 0.000 0.000 2.543 320 S HA 0.500 4.970 4.470 0.000 0.000 0.271 320 S C -1.020 173.581 174.600 0.001 0.000 1.148 320 S CA -0.701 57.502 58.200 0.004 0.000 0.914 320 S CB 1.613 64.819 63.200 0.011 0.000 1.096 320 S HN 0.748 nan 8.310 nan 0.000 0.471 321 T N -0.291 114.263 114.554 0.001 0.000 2.932 321 T HA 0.672 5.022 4.350 0.000 0.000 0.289 321 T C -0.673 174.027 174.700 0.001 0.000 1.039 321 T CA -0.698 61.401 62.100 -0.001 0.000 1.024 321 T CB 1.763 70.629 68.868 -0.003 0.000 1.090 321 T HN 0.721 nan 8.240 nan 0.000 0.496 322 Q N 0.754 120.554 119.800 -0.000 0.000 2.607 322 Q HA 0.504 4.844 4.340 0.000 0.000 0.247 322 Q C 0.861 176.860 176.000 -0.001 0.000 1.033 322 Q CA 0.535 56.338 55.803 0.000 0.000 0.769 322 Q CB -0.157 28.581 28.738 0.001 0.000 1.169 322 Q HN 1.300 nan 8.270 nan 0.000 0.508 323 G N 2.866 111.666 108.800 -0.001 0.000 2.559 323 G HA2 -0.393 3.567 3.960 0.000 0.000 0.282 323 G HA3 -0.393 3.567 3.960 0.000 0.000 0.282 323 G C 0.643 175.541 174.900 -0.003 0.000 1.177 323 G CA 0.333 45.432 45.100 -0.001 0.000 0.960 323 G HN 0.557 nan 8.290 nan 0.000 0.540 324 N N 0.610 119.307 118.700 -0.004 0.000 2.395 324 N HA 0.191 4.931 4.740 0.000 0.000 0.175 324 N C 1.287 176.792 175.510 -0.008 0.000 1.029 324 N CA 0.503 53.549 53.050 -0.006 0.000 0.897 324 N CB -0.083 38.400 38.487 -0.007 0.000 0.991 324 N HN 0.549 nan 8.380 nan 0.000 0.441 325 M N 0.920 120.516 119.600 -0.006 0.000 2.228 325 M HA 0.163 4.643 4.480 0.000 0.000 0.351 325 M C 0.028 176.324 176.300 -0.007 0.000 1.233 325 M CA 0.189 55.485 55.300 -0.007 0.000 1.129 325 M CB 1.182 33.779 32.600 -0.005 0.000 1.604 325 M HN -0.119 nan 8.290 nan 0.000 0.457 326 I N 2.546 123.110 120.570 -0.010 0.000 2.379 326 I HA 0.022 4.192 4.170 0.000 0.000 0.290 326 I C 0.922 177.035 176.117 -0.006 0.000 1.063 326 I CA 0.081 61.374 61.300 -0.010 0.000 1.351 326 I CB 0.840 38.831 38.000 -0.016 0.000 1.410 326 I HN 0.843 nan 8.210 nan 0.000 0.505 327 S N 3.554 119.252 115.700 -0.003 0.000 2.523 327 S HA 0.346 4.816 4.470 0.000 0.000 0.217 327 S C 0.535 175.137 174.600 0.003 0.000 0.996 327 S CA -0.136 58.064 58.200 0.001 0.000 0.921 327 S CB 0.628 63.830 63.200 0.003 0.000 0.829 327 S HN 0.724 nan 8.310 nan 0.000 0.495 328 G N 0.464 109.264 108.800 0.001 0.000 2.768 328 G HA2 0.541 4.501 3.960 0.000 0.000 0.297 328 G HA3 0.541 4.501 3.960 0.000 0.000 0.297 328 G C -0.277 174.621 174.900 -0.003 0.000 1.430 328 G CA -0.940 44.162 45.100 0.003 0.000 1.030 328 G HN 0.098 nan 8.290 nan 0.000 0.553 329 R N 0.512 121.010 120.500 -0.004 0.000 2.446 329 R HA 0.156 4.496 4.340 0.000 0.000 0.254 329 R C 0.243 176.538 176.300 -0.008 0.000 0.918 329 R CA 0.327 56.418 56.100 -0.014 0.000 1.069 329 R CB 1.058 31.345 30.300 -0.021 0.000 1.194 329 R HN 0.648 nan 8.270 nan 0.000 0.534 330 D N 0.273 120.676 120.400 0.006 0.000 2.469 330 D HA 0.032 4.672 4.640 0.000 0.000 0.213 330 D C 0.417 176.731 176.300 0.023 0.000 1.135 330 D CA -0.126 53.884 54.000 0.016 0.000 0.834 330 D CB 0.331 41.144 40.800 0.022 0.000 1.009 330 D HN -0.207 nan 8.370 nan 0.000 0.507 331 V N 2.286 122.212 119.914 0.021 0.000 2.475 331 V HA -0.040 4.080 4.120 0.000 0.000 0.292 331 V C 0.889 176.991 176.094 0.012 0.000 1.003 331 V CA 0.296 62.614 62.300 0.030 0.000 1.120 331 V CB -0.138 31.702 31.823 0.029 0.000 0.937 331 V HN 0.045 nan 8.190 nan 0.000 0.476 332 R N 4.834 125.341 120.500 0.011 0.000 2.234 332 R HA 0.298 4.638 4.340 0.000 0.000 0.324 332 R C 0.486 176.708 176.300 -0.131 0.000 1.054 332 R CA -0.330 55.703 56.100 -0.112 0.000 0.912 332 R CB 1.124 31.302 30.300 -0.204 0.000 1.030 332 R HN 0.637 nan 8.270 nan 0.000 0.455 333 K N 0.931 121.239 120.400 -0.153 0.000 2.391 333 K HA 0.159 4.479 4.320 0.000 0.000 0.197 333 K C -0.022 176.524 176.600 -0.090 0.000 1.087 333 K CA 0.218 56.475 56.287 -0.050 0.000 1.012 333 K CB 1.142 33.644 32.500 0.003 0.000 0.925 333 K HN 0.203 nan 8.250 nan 0.000 0.547 334 V N 1.972 121.738 119.914 -0.247 0.000 2.417 334 V HA 0.342 4.462 4.120 0.000 0.000 0.291 334 V C -1.151 174.742 176.094 -0.334 0.000 1.024 334 V CA -0.706 61.505 62.300 -0.148 0.000 0.861 334 V CB 0.710 32.498 31.823 -0.057 0.000 0.985 334 V HN 0.056 nan 8.190 nan 0.000 0.436 335 Y N 3.587 123.946 120.300 0.098 0.000 2.512 335 Y HA 0.582 5.132 4.550 0.000 0.000 0.348 335 Y C 0.229 176.190 175.900 0.102 0.000 0.990 335 Y CA -0.912 57.243 58.100 0.092 0.000 1.033 335 Y CB 1.904 40.419 38.460 0.091 0.000 1.259 335 Y HN 0.415 nan 8.280 nan 0.000 0.461 336 I N 2.157 122.873 120.570 0.243 0.000 2.441 336 I HA 0.104 4.274 4.170 0.000 0.000 0.287 336 I C 0.702 176.918 176.117 0.164 0.000 1.049 336 I CA 0.189 61.592 61.300 0.171 0.000 1.381 336 I CB 1.366 39.432 38.000 0.110 0.000 1.409 336 I HN 0.868 nan 8.210 nan 0.000 0.523 337 T N -0.331 114.317 114.554 0.156 0.000 2.971 337 T HA 0.167 4.517 4.350 0.000 0.000 0.252 337 T C 0.040 174.760 174.700 0.033 0.000 1.022 337 T CA -0.161 62.011 62.100 0.120 0.000 0.980 337 T CB 0.178 69.194 68.868 0.246 0.000 1.044 337 T HN 0.762 nan 8.240 nan 0.000 0.501 338 D N -0.360 120.072 120.400 0.054 0.000 2.865 338 D HA 0.106 4.746 4.640 0.000 0.000 0.343 338 D C -0.616 175.694 176.300 0.017 0.000 1.372 338 D CA -0.487 53.526 54.000 0.023 0.000 0.862 338 D CB 0.097 40.901 40.800 0.007 0.000 1.425 338 D HN -0.211 nan 8.370 nan 0.000 0.501 339 D N -1.053 119.334 120.400 -0.023 0.000 2.265 339 D HA -0.111 4.529 4.640 0.000 0.000 0.208 339 D C 0.283 176.307 176.300 -0.460 0.000 0.977 339 D CA 1.472 55.335 54.000 -0.228 0.000 0.871 339 D CB 0.094 40.748 40.800 -0.243 0.000 0.925 339 D HN 0.375 nan 8.370 nan 0.000 0.485 340 Y N -0.925 119.440 120.300 0.109 0.000 2.779 340 Y HA 0.139 4.689 4.550 0.000 0.000 0.251 340 Y C 0.373 176.400 175.900 0.212 0.000 1.145 340 Y CA -0.448 57.745 58.100 0.155 0.000 1.201 340 Y CB 0.934 39.509 38.460 0.191 0.000 1.281 340 Y HN -0.195 nan 8.280 nan 0.000 0.563 341 T N -1.599 113.125 114.554 0.283 0.000 2.883 341 T HA 0.926 5.276 4.350 0.000 0.000 0.301 341 T C -0.869 173.973 174.700 0.237 0.000 1.158 341 T CA -0.752 61.529 62.100 0.301 0.000 1.007 341 T CB 2.258 71.330 68.868 0.341 0.000 1.186 341 T HN 0.112 nan 8.240 nan 0.000 0.499 342 A N 1.387 124.356 122.820 0.248 0.000 2.549 342 A HA 0.892 5.212 4.320 0.000 0.000 0.297 342 A C -0.114 177.609 177.584 0.232 0.000 1.061 342 A CA -0.601 51.571 52.037 0.224 0.000 0.690 342 A CB 1.597 20.702 19.000 0.176 0.000 1.287 342 A HN 1.655 nan 8.150 nan 0.000 0.402 343 T N -0.649 114.051 114.554 0.243 0.000 2.829 343 T HA 0.766 5.116 4.350 0.000 0.000 0.280 343 T C 0.067 174.888 174.700 0.202 0.000 0.999 343 T CA 0.011 62.246 62.100 0.226 0.000 0.983 343 T CB 1.607 70.635 68.868 0.268 0.000 0.968 343 T HN 1.683 nan 8.240 nan 0.000 0.446 344 G N 2.058 110.946 108.800 0.147 0.000 2.452 344 G HA2 0.673 4.633 3.960 0.000 0.000 0.324 344 G HA3 0.673 4.633 3.960 0.000 0.000 0.324 344 G C -1.347 173.591 174.900 0.065 0.000 1.214 344 G CA -0.877 44.286 45.100 0.105 0.000 0.947 344 G HN 0.748 nan 8.290 nan 0.000 0.478 345 I N 0.957 121.553 120.570 0.043 0.000 2.498 345 I HA 0.452 4.622 4.170 0.000 0.000 0.290 345 I C 0.607 176.722 176.117 -0.004 0.000 1.032 345 I CA -0.798 60.484 61.300 -0.030 0.000 1.073 345 I CB 2.341 40.285 38.000 -0.092 0.000 1.251 345 I HN 0.573 nan 8.210 nan 0.000 0.426 346 A N 4.844 127.656 122.820 -0.014 0.000 3.063 346 A HA 0.706 5.026 4.320 0.000 0.000 0.263 346 A C 0.582 178.163 177.584 -0.006 0.000 1.736 346 A CA 0.382 52.420 52.037 0.001 0.000 1.408 346 A CB -1.252 17.752 19.000 0.006 0.000 1.108 346 A HN 0.876 nan 8.150 nan 0.000 0.621 347 G N -0.559 108.242 108.800 0.001 0.000 3.135 347 G HA2 0.577 4.537 3.960 0.000 0.000 0.278 347 G HA3 0.577 4.537 3.960 0.000 0.000 0.278 347 G C 0.127 175.038 174.900 0.017 0.000 1.302 347 G CA 0.233 45.333 45.100 -0.001 0.000 0.880 347 G HN 0.698 nan 8.290 nan 0.000 0.574 348 T N -1.837 112.727 114.554 0.018 0.000 2.802 348 T HA 0.430 4.780 4.350 0.000 0.000 0.305 348 T C 1.855 176.586 174.700 0.052 0.000 1.053 348 T CA 0.935 63.052 62.100 0.028 0.000 1.058 348 T CB 1.141 70.022 68.868 0.022 0.000 0.988 348 T HN 1.351 nan 8.240 nan 0.000 0.539 349 A N 2.040 124.894 122.820 0.058 0.000 1.917 349 A HA 0.071 4.391 4.320 0.000 0.000 0.219 349 A C 2.706 180.351 177.584 0.103 0.000 1.182 349 A CA 2.262 54.352 52.037 0.089 0.000 0.633 349 A CB -1.600 17.446 19.000 0.076 0.000 0.819 349 A HN 1.329 nan 8.150 nan 0.000 0.448 350 A N -0.715 122.145 122.820 0.066 0.000 1.873 350 A HA 0.034 4.354 4.320 0.000 0.000 0.215 350 A C 2.236 179.855 177.584 0.058 0.000 1.186 350 A CA 1.724 53.792 52.037 0.051 0.000 0.616 350 A CB -0.993 18.027 19.000 0.033 0.000 0.823 350 A HN 0.430 nan 8.150 nan 0.000 0.442 351 V N 0.088 120.036 119.914 0.056 0.000 2.287 351 V HA -0.291 3.829 4.120 0.000 0.000 0.248 351 V C 3.062 179.218 176.094 0.103 0.000 1.053 351 V CA 2.060 64.395 62.300 0.058 0.000 1.027 351 V CB -1.367 30.466 31.823 0.016 0.000 0.646 351 V HN 0.617 nan 8.190 nan 0.000 0.447 352 A N 0.092 122.988 122.820 0.126 0.000 1.908 352 A HA -0.153 4.167 4.320 0.000 0.000 0.218 352 A C 2.332 180.064 177.584 0.246 0.000 1.181 352 A CA 2.349 54.517 52.037 0.217 0.000 0.627 352 A CB -0.635 18.525 19.000 0.266 0.000 0.818 352 A HN 0.428 nan 8.150 nan 0.000 0.445 353 V N -0.687 119.291 119.914 0.106 0.000 2.302 353 V HA -0.136 3.984 4.120 0.000 0.000 0.243 353 V C 2.331 178.359 176.094 -0.110 0.000 1.036 353 V CA 1.645 63.807 62.300 -0.231 0.000 1.020 353 V CB -1.050 30.637 31.823 -0.227 0.000 0.657 353 V HN 0.407 nan 8.190 nan 0.000 0.453 354 E N -0.036 120.159 120.200 -0.007 0.000 2.160 354 E HA -0.213 4.137 4.350 0.000 0.000 0.195 354 E C 1.921 178.550 176.600 0.049 0.000 0.991 354 E CA 1.576 57.981 56.400 0.008 0.000 0.810 354 E CB -0.376 29.344 29.700 0.032 0.000 0.742 354 E HN 0.689 nan 8.360 nan 0.000 0.466 355 F N 1.014 120.942 119.950 -0.037 0.000 2.098 355 F HA -0.115 4.412 4.527 0.000 0.000 0.294 355 F C 2.307 178.111 175.800 0.008 0.000 1.107 355 F CA 1.451 59.435 58.000 -0.025 0.000 1.234 355 F CB -0.243 38.736 39.000 -0.036 0.000 1.002 355 F HN -0.002 nan 8.300 nan 0.000 0.472 356 A N 0.640 123.530 122.820 0.118 0.000 1.883 356 A HA -0.267 4.053 4.320 0.000 0.000 0.217 356 A C 2.281 179.834 177.584 -0.051 0.000 1.186 356 A CA 2.018 54.092 52.037 0.062 0.000 0.624 356 A CB -1.021 18.052 19.000 0.121 0.000 0.822 356 A HN 0.483 nan 8.150 nan 0.000 0.444 357 R N -1.019 119.415 120.500 -0.110 0.000 2.094 357 R HA -0.192 4.148 4.340 0.000 0.000 0.239 357 R C 2.077 178.314 176.300 -0.105 0.000 1.137 357 R CA 1.930 57.963 56.100 -0.112 0.000 0.943 357 R CB -0.510 29.720 30.300 -0.116 0.000 0.850 357 R HN 0.430 nan 8.270 nan 0.000 0.433 358 L N 0.004 121.150 121.223 -0.129 0.000 2.012 358 L HA -0.223 4.117 4.340 0.000 0.000 0.210 358 L C 2.042 178.825 176.870 -0.145 0.000 1.073 358 L CA 1.876 56.629 54.840 -0.145 0.000 0.748 358 L CB -1.122 40.830 42.059 -0.179 0.000 0.891 358 L HN 0.280 nan 8.230 nan 0.000 0.431 359 Y N 0.290 120.367 120.300 -0.371 0.000 2.181 359 Y HA -0.211 4.339 4.550 0.000 0.000 0.288 359 Y C 2.405 178.203 175.900 -0.171 0.000 1.146 359 Y CA 1.675 59.577 58.100 -0.329 0.000 1.164 359 Y CB -0.783 37.428 38.460 -0.416 0.000 0.982 359 Y HN 0.265 nan 8.280 nan 0.000 0.515 360 A N -0.928 121.800 122.820 -0.153 0.000 1.933 360 A HA -0.135 4.185 4.320 0.000 0.000 0.218 360 A C 2.421 179.912 177.584 -0.156 0.000 1.175 360 A CA 1.889 53.822 52.037 -0.174 0.000 0.628 360 A CB -1.268 17.694 19.000 -0.064 0.000 0.814 360 A HN 0.325 nan 8.150 nan 0.000 0.444 361 V N -0.032 119.809 119.914 -0.121 0.000 2.307 361 V HA -0.239 3.881 4.120 0.000 0.000 0.245 361 V C 2.500 178.553 176.094 -0.069 0.000 1.045 361 V CA 2.126 64.378 62.300 -0.080 0.000 1.024 361 V CB -0.703 31.071 31.823 -0.083 0.000 0.651 361 V HN 0.588 nan 8.190 nan 0.000 0.449 362 E N -0.017 120.107 120.200 -0.126 0.000 2.033 362 E HA -0.256 4.094 4.350 0.000 0.000 0.199 362 E C 2.260 178.820 176.600 -0.067 0.000 1.011 362 E CA 1.832 58.173 56.400 -0.098 0.000 0.815 362 E CB -0.306 29.318 29.700 -0.128 0.000 0.755 362 E HN 0.495 nan 8.360 nan 0.000 0.451 363 L N 0.398 121.475 121.223 -0.244 0.000 2.013 363 L HA -0.252 4.088 4.340 0.000 0.000 0.212 363 L C 2.742 179.599 176.870 -0.023 0.000 1.073 363 L CA 1.805 56.520 54.840 -0.208 0.000 0.753 363 L CB -0.550 41.288 42.059 -0.370 0.000 0.890 363 L HN 0.239 nan 8.230 nan 0.000 0.432 364 E N -0.738 119.448 120.200 -0.023 0.000 2.072 364 E HA -0.270 4.080 4.350 0.000 0.000 0.190 364 E C 2.263 178.899 176.600 0.060 0.000 0.982 364 E CA 0.923 57.334 56.400 0.019 0.000 0.803 364 E CB -0.205 29.494 29.700 -0.000 0.000 0.755 364 E HN 0.448 nan 8.360 nan 0.000 0.453 365 H N -0.468 118.591 119.070 -0.018 0.000 2.289 365 H HA -0.264 4.292 4.556 0.000 0.000 0.294 365 H C 2.010 177.346 175.328 0.013 0.000 1.095 365 H CA 2.253 58.296 56.048 -0.009 0.000 1.256 365 H CB -0.438 29.317 29.762 -0.011 0.000 1.359 365 H HN 0.409 nan 8.280 nan 0.000 0.487 366 Y N 1.396 121.693 120.300 -0.004 0.000 2.165 366 Y HA -0.214 4.336 4.550 0.000 0.000 0.286 366 Y C 2.807 178.652 175.900 -0.092 0.000 1.155 366 Y CA 2.137 60.201 58.100 -0.059 0.000 1.164 366 Y CB -0.304 38.142 38.460 -0.024 0.000 0.978 366 Y HN 0.351 nan 8.280 nan 0.000 0.513 367 E N 0.207 120.439 120.200 0.053 0.000 2.072 367 E HA -0.214 4.136 4.350 0.000 0.000 0.191 367 E C 2.035 178.557 176.600 -0.131 0.000 0.985 367 E CA 1.321 57.715 56.400 -0.011 0.000 0.801 367 E CB -0.061 29.675 29.700 0.060 0.000 0.750 367 E HN 0.501 nan 8.360 nan 0.000 0.452 368 K N 0.174 120.494 120.400 -0.135 0.000 2.097 368 K HA -0.102 4.218 4.320 0.000 0.000 0.206 368 K C 2.253 178.725 176.600 -0.213 0.000 1.049 368 K CA 0.911 57.110 56.287 -0.148 0.000 0.933 368 K CB -0.027 32.395 32.500 -0.130 0.000 0.717 368 K HN 0.231 nan 8.250 nan 0.000 0.442 369 L N 0.704 121.734 121.223 -0.322 0.000 2.072 369 L HA -0.126 4.215 4.340 0.000 0.000 0.205 369 L C 1.755 178.438 176.870 -0.311 0.000 1.079 369 L CA 1.046 55.687 54.840 -0.332 0.000 0.752 369 L CB -0.005 41.805 42.059 -0.415 0.000 0.906 369 L HN 0.140 nan 8.230 nan 0.000 0.436 370 E N -1.080 118.868 120.200 -0.421 0.000 2.526 370 E HA 0.153 4.503 4.350 0.000 0.000 0.208 370 E C 1.447 177.915 176.600 -0.221 0.000 0.997 370 E CA 0.753 56.919 56.400 -0.390 0.000 0.961 370 E CB 1.165 30.440 29.700 -0.709 0.000 1.030 370 E HN 0.411 nan 8.360 nan 0.000 0.483 371 G N 1.244 109.941 108.800 -0.172 0.000 2.299 371 G HA2 -0.309 3.651 3.960 0.000 0.000 0.237 371 G HA3 -0.309 3.651 3.960 0.000 0.000 0.237 371 G C 0.547 175.430 174.900 -0.028 0.000 1.027 371 G CA 0.514 45.566 45.100 -0.080 0.000 0.619 371 G HN 0.319 nan 8.290 nan 0.000 0.513 372 V N -2.634 117.273 119.914 -0.012 0.000 3.074 372 V HA 0.924 5.044 4.120 0.000 0.000 0.314 372 V C -2.694 173.501 176.094 0.168 0.000 1.117 372 V CA -2.572 59.775 62.300 0.079 0.000 1.014 372 V CB 1.984 33.872 31.823 0.107 0.000 1.057 372 V HN 0.087 nan 8.190 nan 0.000 0.438 373 P HA 0.424 nan 4.420 nan 0.000 0.276 373 P C -0.358 177.028 177.300 0.143 0.000 1.244 373 P CA -0.497 62.709 63.100 0.178 0.000 0.801 373 P CB 0.482 32.242 31.700 0.100 0.000 1.006 374 L N 0.801 121.996 121.223 -0.046 0.000 2.483 374 L HA 0.117 4.457 4.340 0.000 0.000 0.275 374 L C 1.420 178.192 176.870 -0.163 0.000 1.220 374 L CA 0.007 54.687 54.840 -0.266 0.000 0.833 374 L CB -0.217 41.554 42.059 -0.480 0.000 1.102 374 L HN 0.498 nan 8.230 nan 0.000 0.490 375 T N -1.362 113.100 114.554 -0.154 0.000 2.795 375 T HA -0.043 4.307 4.350 0.000 0.000 0.314 375 T C 0.937 175.574 174.700 -0.104 0.000 1.069 375 T CA -0.186 61.830 62.100 -0.141 0.000 1.071 375 T CB 0.403 69.228 68.868 -0.072 0.000 0.988 375 T HN 0.432 nan 8.240 nan 0.000 0.543 376 F N 1.806 121.650 119.950 -0.178 0.000 2.095 376 F HA -0.006 4.521 4.527 0.000 0.000 0.298 376 F C 2.687 178.407 175.800 -0.133 0.000 1.104 376 F CA 1.884 59.807 58.000 -0.129 0.000 1.232 376 F CB -1.147 37.786 39.000 -0.112 0.000 0.987 376 F HN 0.792 nan 8.300 nan 0.000 0.475 377 A N 0.263 123.032 122.820 -0.085 0.000 1.903 377 A HA -0.205 4.115 4.320 0.000 0.000 0.219 377 A C 2.536 179.940 177.584 -0.299 0.000 1.191 377 A CA 2.121 54.033 52.037 -0.208 0.000 0.638 377 A CB -1.859 17.076 19.000 -0.109 0.000 0.823 377 A HN 0.530 nan 8.150 nan 0.000 0.451 378 G N -0.523 108.131 108.800 -0.244 0.000 2.446 378 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 378 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 378 G C 1.659 176.384 174.900 -0.292 0.000 1.168 378 G CA 1.156 46.098 45.100 -0.263 0.000 0.771 378 G HN 0.610 nan 8.290 nan 0.000 0.551 379 K N -0.005 120.200 120.400 -0.325 0.000 2.044 379 K HA -0.045 4.275 4.320 0.000 0.000 0.210 379 K C 2.438 178.911 176.600 -0.211 0.000 1.049 379 K CA 1.226 57.356 56.287 -0.261 0.000 0.927 379 K CB -0.302 32.010 32.500 -0.314 0.000 0.713 379 K HN 0.341 nan 8.250 nan 0.000 0.443 380 I N 1.326 121.629 120.570 -0.445 0.000 2.226 380 I HA -0.301 3.869 4.170 0.000 0.000 0.245 380 I C 2.308 178.226 176.117 -0.332 0.000 1.100 380 I CA 0.983 62.034 61.300 -0.415 0.000 1.374 380 I CB -0.404 37.206 38.000 -0.650 0.000 1.057 380 I HN 0.224 nan 8.210 nan 0.000 0.413 381 N N 1.193 119.678 118.700 -0.359 0.000 2.018 381 N HA -0.211 4.529 4.740 0.000 0.000 0.196 381 N C 1.935 177.383 175.510 -0.103 0.000 1.043 381 N CA 1.625 54.525 53.050 -0.250 0.000 0.856 381 N CB -0.078 38.284 38.487 -0.207 0.000 1.042 381 N HN 0.057 nan 8.380 nan 0.000 0.423 382 R N 0.684 121.140 120.500 -0.073 0.000 2.117 382 R HA -0.097 4.243 4.340 0.000 0.000 0.243 382 R C 2.215 178.559 176.300 0.074 0.000 1.143 382 R CA 0.535 56.639 56.100 0.007 0.000 0.968 382 R CB -1.433 28.868 30.300 0.002 0.000 0.863 382 R HN 0.405 nan 8.270 nan 0.000 0.444 383 L N 0.330 121.611 121.223 0.096 0.000 1.989 383 L HA -0.189 4.151 4.340 0.000 0.000 0.211 383 L C 2.257 179.113 176.870 -0.023 0.000 1.071 383 L CA 1.892 56.680 54.840 -0.087 0.000 0.749 383 L CB -0.559 41.379 42.059 -0.203 0.000 0.890 383 L HN 0.211 nan 8.230 nan 0.000 0.431 384 A N -0.010 122.886 122.820 0.127 0.000 1.902 384 A HA -0.230 4.090 4.320 0.000 0.000 0.217 384 A C 2.091 179.757 177.584 0.137 0.000 1.181 384 A CA 1.723 53.932 52.037 0.286 0.000 0.623 384 A CB -0.718 18.490 19.000 0.346 0.000 0.818 384 A HN 0.488 nan 8.150 nan 0.000 0.443 385 I N -0.904 119.712 120.570 0.076 0.000 2.208 385 I HA -0.331 3.839 4.170 0.000 0.000 0.245 385 I C 2.731 178.871 176.117 0.039 0.000 1.097 385 I CA 2.063 63.395 61.300 0.054 0.000 1.363 385 I CB -0.239 37.779 38.000 0.031 0.000 1.051 385 I HN 0.531 nan 8.210 nan 0.000 0.413 386 M N 0.303 119.916 119.600 0.023 0.000 2.117 386 M HA -0.193 4.287 4.480 0.000 0.000 0.262 386 M C 2.266 178.600 176.300 0.057 0.000 1.065 386 M CA 1.834 57.146 55.300 0.020 0.000 1.114 386 M CB -0.023 32.557 32.600 -0.032 0.000 1.361 386 M HN 0.014 nan 8.290 nan 0.000 0.408 387 V N 0.801 120.721 119.914 0.011 0.000 2.261 387 V HA -0.284 3.836 4.120 0.000 0.000 0.246 387 V C 2.386 178.473 176.094 -0.012 0.000 1.047 387 V CA 2.176 64.435 62.300 -0.067 0.000 1.015 387 V CB -0.840 30.766 31.823 -0.362 0.000 0.642 387 V HN 0.511 nan 8.190 nan 0.000 0.446 388 R N 0.036 120.557 120.500 0.035 0.000 2.120 388 R HA -0.115 4.225 4.340 0.000 0.000 0.234 388 R C 2.438 178.759 176.300 0.035 0.000 1.123 388 R CA 1.325 57.456 56.100 0.052 0.000 0.975 388 R CB -0.817 29.532 30.300 0.080 0.000 0.866 388 R HN 0.617 nan 8.270 nan 0.000 0.446 389 G N 1.161 109.982 108.800 0.034 0.000 2.442 389 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 389 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 389 G C 1.177 176.091 174.900 0.024 0.000 1.141 389 G CA 0.786 45.903 45.100 0.027 0.000 0.763 389 G HN 0.270 nan 8.290 nan 0.000 0.554 390 N N 0.014 118.731 118.700 0.028 0.000 2.446 390 N HA 0.104 4.844 4.740 0.000 0.000 0.179 390 N C 1.932 177.444 175.510 0.004 0.000 1.054 390 N CA 0.195 53.258 53.050 0.022 0.000 0.905 390 N CB 0.074 38.585 38.487 0.039 0.000 0.973 390 N HN 0.285 nan 8.380 nan 0.000 0.448 391 L N 0.092 121.316 121.223 0.002 0.000 2.558 391 L HA 0.188 4.528 4.340 0.000 0.000 0.225 391 L C 2.055 178.929 176.870 0.006 0.000 1.128 391 L CA 0.007 54.847 54.840 -0.001 0.000 0.868 391 L CB -0.161 41.899 42.059 0.002 0.000 1.006 391 L HN 0.054 nan 8.230 nan 0.000 0.454 392 A N 0.672 123.499 122.820 0.011 0.000 1.902 392 A HA 0.021 4.341 4.320 0.000 0.000 0.217 392 A C 1.665 179.253 177.584 0.006 0.000 1.181 392 A CA 1.206 53.249 52.037 0.010 0.000 0.623 392 A CB -0.401 18.607 19.000 0.012 0.000 0.818 392 A HN 0.344 nan 8.150 nan 0.000 0.443 400 A N 1.602 124.357 122.820 -0.110 0.000 2.506 400 A HA 0.663 4.983 4.320 0.000 0.000 0.320 400 A C -0.385 177.057 177.584 -0.238 0.000 1.424 400 A CA -0.168 51.773 52.037 -0.160 0.000 1.044 400 A CB 0.138 19.024 19.000 -0.190 0.000 1.140 400 A HN 0.235 nan 8.150 nan 0.000 0.538 401 L N 4.630 125.758 121.223 -0.158 0.000 2.257 401 L HA 0.429 4.769 4.340 0.000 0.000 0.290 401 L C -2.188 174.607 176.870 -0.125 0.000 1.044 401 L CA -2.083 52.676 54.840 -0.135 0.000 0.810 401 L CB 0.630 42.683 42.059 -0.011 0.000 1.193 401 L HN 0.378 nan 8.230 nan 0.000 0.425 402 P HA 0.328 nan 4.420 nan 0.000 0.276 402 P C -0.768 176.604 177.300 0.120 0.000 1.252 402 P CA -0.568 62.448 63.100 -0.141 0.000 0.802 402 P CB 1.229 32.734 31.700 -0.324 0.000 1.035 403 L N 2.078 123.376 121.223 0.125 0.000 2.376 403 L HA 0.496 4.836 4.340 0.000 0.000 0.275 403 L C -1.149 175.833 176.870 0.186 0.000 0.987 403 L CA -1.075 53.867 54.840 0.170 0.000 0.828 403 L CB 1.535 43.667 42.059 0.121 0.000 1.249 403 L HN 0.270 nan 8.230 nan 0.000 0.409 404 L N 4.896 126.253 121.223 0.224 0.000 2.322 404 L HA 0.811 5.151 4.340 0.000 0.000 0.281 404 L C -0.500 176.514 176.870 0.239 0.000 1.014 404 L CA 0.046 55.022 54.840 0.226 0.000 0.815 404 L CB 1.645 43.841 42.059 0.228 0.000 1.247 404 L HN 0.644 nan 8.230 nan 0.000 0.421 405 A N 3.351 126.316 122.820 0.242 0.000 2.342 405 A HA 0.954 5.274 4.320 0.000 0.000 0.323 405 A C -0.239 177.524 177.584 0.298 0.000 1.125 405 A CA 0.118 52.297 52.037 0.236 0.000 0.785 405 A CB 1.319 20.433 19.000 0.189 0.000 1.221 405 A HN 0.976 nan 8.150 nan 0.000 0.463 406 G N -0.671 108.301 108.800 0.287 0.000 2.682 406 G HA2 0.537 4.497 3.960 0.000 0.000 0.290 406 G HA3 0.537 4.497 3.960 0.000 0.000 0.290 406 G C -2.100 172.885 174.900 0.141 0.000 1.425 406 G CA -0.409 44.896 45.100 0.342 0.000 0.807 406 G HN 0.872 nan 8.290 nan 0.000 0.482 407 Y N 0.638 120.971 120.300 0.054 0.000 2.361 407 Y HA 0.541 5.091 4.550 0.000 0.000 0.337 407 Y C -1.128 174.644 175.900 -0.214 0.000 0.965 407 Y CA -0.856 57.198 58.100 -0.078 0.000 1.091 407 Y CB 2.378 40.907 38.460 0.114 0.000 1.182 407 Y HN 0.460 nan 8.280 nan 0.000 0.450 408 D N 6.680 126.724 120.400 -0.593 0.000 2.428 408 D HA 0.158 4.798 4.640 0.000 0.000 0.221 408 D C 1.208 177.290 176.300 -0.363 0.000 1.123 408 D CA -0.216 53.520 54.000 -0.439 0.000 0.869 408 D CB 0.525 41.034 40.800 -0.485 0.000 1.032 408 D HN 0.651 nan 8.370 nan 0.000 0.506 409 I N 1.389 121.834 120.570 -0.209 0.000 2.315 409 I HA -0.176 3.994 4.170 0.000 0.000 0.248 409 I C 1.018 177.188 176.117 0.089 0.000 1.117 409 I CA 0.787 62.057 61.300 -0.050 0.000 1.404 409 I CB -0.606 37.329 38.000 -0.108 0.000 1.071 409 I HN 0.273 nan 8.210 nan 0.000 0.419 410 H N 2.113 121.116 119.070 -0.112 0.000 2.567 410 H HA 0.321 4.878 4.556 0.000 0.000 0.276 410 H C 1.122 176.396 175.328 -0.089 0.000 1.016 410 H CA -0.146 55.859 56.048 -0.073 0.000 1.186 410 H CB -0.692 29.045 29.762 -0.041 0.000 1.351 410 H HN 0.456 nan 8.280 nan 0.000 0.605 411 A N 0.527 123.329 122.820 -0.030 0.000 2.440 411 A HA 0.231 4.551 4.320 0.000 0.000 0.251 411 A C 1.631 179.173 177.584 -0.071 0.000 1.089 411 A CA 0.281 52.263 52.037 -0.092 0.000 0.779 411 A CB 0.333 19.206 19.000 -0.212 0.000 1.022 411 A HN 0.465 nan 8.150 nan 0.000 0.492 412 S N 1.385 117.053 115.700 -0.055 0.000 2.359 412 S HA -0.142 4.328 4.470 0.000 0.000 0.224 412 S C 0.615 175.189 174.600 -0.043 0.000 1.035 412 S CA 1.430 59.606 58.200 -0.041 0.000 1.018 412 S CB -0.354 62.827 63.200 -0.032 0.000 0.876 412 S HN 0.805 nan 8.310 nan 0.000 0.448 413 D N 2.423 122.787 120.400 -0.059 0.000 2.373 413 D HA 0.420 5.060 4.640 0.000 0.000 0.227 413 D C -2.219 174.035 176.300 -0.078 0.000 1.091 413 D CA -2.703 51.266 54.000 -0.052 0.000 0.840 413 D CB 1.633 42.405 40.800 -0.046 0.000 1.060 413 D HN -0.035 nan 8.370 nan 0.000 0.502 414 P HA -0.068 nan 4.420 nan 0.000 0.226 414 P C 1.210 178.517 177.300 0.011 0.000 1.153 414 P CA 0.566 63.664 63.100 -0.003 0.000 0.777 414 P CB 0.407 32.159 31.700 0.087 0.000 0.794 415 Q N -0.128 119.669 119.800 -0.005 0.000 2.079 415 Q HA -0.043 4.297 4.340 0.000 0.000 0.200 415 Q C 1.279 177.250 176.000 -0.048 0.000 0.974 415 Q CA 1.673 57.476 55.803 0.000 0.000 0.840 415 Q CB -0.683 28.059 28.738 0.006 0.000 0.898 415 Q HN 0.333 nan 8.270 nan 0.000 0.430 416 S N -1.040 114.608 115.700 -0.086 0.000 2.449 416 S HA 0.577 5.047 4.470 0.000 0.000 0.237 416 S C 0.749 175.217 174.600 -0.219 0.000 1.214 416 S CA 0.043 58.173 58.200 -0.117 0.000 1.226 416 S CB 0.832 63.986 63.200 -0.076 0.000 0.904 416 S HN 0.241 nan 8.310 nan 0.000 0.490 417 A N 0.920 123.529 122.820 -0.352 0.000 2.238 417 A HA 0.599 4.919 4.320 0.000 0.000 0.210 417 A C 1.313 178.498 177.584 -0.666 0.000 1.179 417 A CA 0.099 51.751 52.037 -0.642 0.000 0.827 417 A CB -0.587 17.732 19.000 -1.136 0.000 0.856 417 A HN 0.720 nan 8.150 nan 0.000 0.488 418 G N 0.243 108.814 108.800 -0.381 0.000 2.491 418 G HA2 0.427 4.387 3.960 0.000 0.000 0.238 418 G HA3 0.427 4.387 3.960 0.000 0.000 0.238 418 G C -0.120 174.631 174.900 -0.248 0.000 1.277 418 G CA -0.273 44.692 45.100 -0.224 0.000 0.851 418 G HN 0.283 nan 8.290 nan 0.000 0.573 419 R N 0.902 121.275 120.500 -0.211 0.000 2.673 419 R HA 0.466 4.806 4.340 0.000 0.000 0.281 419 R C -0.992 175.324 176.300 0.028 0.000 0.991 419 R CA -0.706 55.283 56.100 -0.184 0.000 0.896 419 R CB 2.267 32.222 30.300 -0.573 0.000 1.201 419 R HN 0.465 nan 8.270 nan 0.000 0.457 420 I N 2.086 122.698 120.570 0.071 0.000 2.533 420 I HA 0.442 4.612 4.170 0.000 0.000 0.290 420 I C -0.618 175.580 176.117 0.134 0.000 1.056 420 I CA -1.123 60.247 61.300 0.117 0.000 1.057 420 I CB 2.514 40.557 38.000 0.072 0.000 1.240 420 I HN 0.105 nan 8.210 nan 0.000 0.423 421 V N 4.579 124.590 119.914 0.163 0.000 2.638 421 V HA 0.535 4.655 4.120 0.000 0.000 0.306 421 V C -0.133 176.011 176.094 0.083 0.000 1.052 421 V CA -0.441 61.927 62.300 0.113 0.000 0.885 421 V CB 2.073 33.971 31.823 0.125 0.000 0.999 421 V HN 0.902 nan 8.190 nan 0.000 0.424 422 S N 3.540 119.226 115.700 -0.025 0.000 2.677 422 S HA 0.895 5.365 4.470 0.000 0.000 0.304 422 S C -1.188 173.324 174.600 -0.147 0.000 1.108 422 S CA -0.688 57.540 58.200 0.046 0.000 0.944 422 S CB 2.063 65.290 63.200 0.046 0.000 1.127 422 S HN 0.285 nan 8.310 nan 0.000 0.511 423 F N 1.238 121.208 119.950 0.034 0.000 2.532 423 F HA 0.463 4.990 4.527 0.000 0.000 0.321 423 F C 0.239 176.037 175.800 -0.004 0.000 1.089 423 F CA -0.788 57.231 58.000 0.031 0.000 0.926 423 F CB 1.621 40.634 39.000 0.022 0.000 1.168 423 F HN 0.773 nan 8.300 nan 0.000 0.459 424 D N 1.167 121.636 120.400 0.115 0.000 2.451 424 D HA 0.389 5.030 4.640 0.000 0.000 0.259 424 D C 1.130 177.469 176.300 0.065 0.000 1.201 424 D CA -0.330 53.699 54.000 0.048 0.000 1.028 424 D CB 0.424 41.215 40.800 -0.015 0.000 1.095 424 D HN 0.542 nan 8.370 nan 0.000 0.539 425 A N 0.055 122.891 122.820 0.026 0.000 1.958 425 A HA -0.040 4.280 4.320 0.000 0.000 0.221 425 A C 2.001 179.600 177.584 0.026 0.000 1.178 425 A CA 2.370 54.418 52.037 0.018 0.000 0.642 425 A CB -1.224 17.777 19.000 0.002 0.000 0.816 425 A HN 0.754 nan 8.150 nan 0.000 0.453 426 A N -2.030 120.809 122.820 0.032 0.000 2.379 426 A HA 0.459 4.779 4.320 0.000 0.000 0.236 426 A C 1.568 179.196 177.584 0.073 0.000 1.272 426 A CA 0.975 53.033 52.037 0.036 0.000 0.886 426 A CB -0.964 18.047 19.000 0.018 0.000 0.962 426 A HN 1.950 nan 8.150 nan 0.000 0.504 427 G N -1.294 107.580 108.800 0.123 0.000 2.147 427 G HA2 -0.052 3.908 3.960 0.000 0.000 0.244 427 G HA3 -0.052 3.908 3.960 0.000 0.000 0.244 427 G C 0.568 175.660 174.900 0.320 0.000 1.005 427 G CA 0.141 45.372 45.100 0.218 0.000 0.713 427 G HN 1.413 nan 8.290 nan 0.000 0.515 428 G N 0.362 109.275 108.800 0.189 0.000 2.325 428 G HA2 0.540 4.500 3.960 0.000 0.000 0.298 428 G HA3 0.540 4.500 3.960 0.000 0.000 0.298 428 G C 0.756 175.612 174.900 -0.075 0.000 1.134 428 G CA -0.168 44.967 45.100 0.058 0.000 0.876 428 G HN 0.827 nan 8.290 nan 0.000 0.452 429 W N 1.731 122.861 121.300 -0.283 0.000 2.086 429 W HA 0.532 5.192 4.660 0.000 0.000 0.355 429 W C -0.543 175.727 176.519 -0.415 0.000 1.313 429 W CA -1.151 55.740 57.345 -0.755 0.000 1.358 429 W CB 0.421 29.444 29.460 -0.729 0.000 1.166 429 W HN 0.476 nan 8.180 nan 0.000 0.630 430 N N 0.867 119.441 118.700 -0.210 0.000 2.493 430 N HA 0.317 5.057 4.740 0.000 0.000 0.279 430 N C -1.687 173.819 175.510 -0.007 0.000 1.082 430 N CA -0.609 52.314 53.050 -0.212 0.000 0.963 430 N CB 1.854 40.209 38.487 -0.219 0.000 1.627 430 N HN 0.333 nan 8.380 nan 0.000 0.499 431 I N 2.120 122.719 120.570 0.048 0.000 2.365 431 I HA 0.212 4.382 4.170 0.000 0.000 0.291 431 I C -0.100 176.016 176.117 -0.000 0.000 1.004 431 I CA -0.584 60.772 61.300 0.093 0.000 1.311 431 I CB 1.349 39.453 38.000 0.173 0.000 1.401 431 I HN 0.388 nan 8.210 nan 0.000 0.491 432 E N 6.071 126.266 120.200 -0.009 0.000 2.105 432 E HA 0.155 4.505 4.350 0.000 0.000 0.285 432 E C -0.054 176.502 176.600 -0.073 0.000 1.055 432 E CA 0.043 56.404 56.400 -0.064 0.000 0.843 432 E CB 0.976 30.633 29.700 -0.073 0.000 1.067 432 E HN 0.522 nan 8.360 nan 0.000 0.398 433 E N 1.570 121.715 120.200 -0.093 0.000 2.498 433 E HA 0.039 4.389 4.350 0.000 0.000 0.203 433 E C 0.689 177.222 176.600 -0.112 0.000 1.013 433 E CA 0.012 56.365 56.400 -0.078 0.000 0.927 433 E CB 0.514 30.180 29.700 -0.057 0.000 1.012 433 E HN 0.398 nan 8.360 nan 0.000 0.482 434 E N -0.072 120.007 120.200 -0.201 0.000 2.481 434 E HA -0.002 4.348 4.350 0.000 0.000 0.195 434 E C 1.178 177.535 176.600 -0.406 0.000 1.047 434 E CA 0.517 56.729 56.400 -0.313 0.000 0.867 434 E CB 0.423 29.834 29.700 -0.482 0.000 0.858 434 E HN 0.387 nan 8.360 nan 0.000 0.513 435 G N 0.822 109.448 108.800 -0.289 0.000 2.284 435 G HA2 -0.288 3.672 3.960 0.000 0.000 0.230 435 G HA3 -0.288 3.672 3.960 0.000 0.000 0.230 435 G C 0.042 174.777 174.900 -0.275 0.000 1.021 435 G CA 0.564 45.532 45.100 -0.220 0.000 0.619 435 G HN 0.343 nan 8.290 nan 0.000 0.510 436 Y N -1.472 118.625 120.300 -0.339 0.000 2.669 436 Y HA 0.905 5.455 4.550 0.000 0.000 0.335 436 Y C -0.410 175.419 175.900 -0.117 0.000 1.116 436 Y CA -1.105 56.860 58.100 -0.225 0.000 1.081 436 Y CB 1.273 39.549 38.460 -0.306 0.000 1.297 436 Y HN 0.479 nan 8.280 nan 0.000 0.484 437 Q N 0.992 120.899 119.800 0.178 0.000 2.721 437 Q HA 0.789 5.129 4.340 0.000 0.000 0.282 437 Q C -2.188 173.885 176.000 0.123 0.000 0.932 437 Q CA -0.143 55.722 55.803 0.103 0.000 0.816 437 Q CB 2.230 30.985 28.738 0.028 0.000 1.506 437 Q HN 1.396 nan 8.270 nan 0.000 0.399 438 A N 0.955 123.830 122.820 0.092 0.000 2.589 438 A HA 0.833 5.153 4.320 0.000 0.000 0.296 438 A C -1.382 176.235 177.584 0.054 0.000 1.062 438 A CA 0.004 52.088 52.037 0.078 0.000 0.686 438 A CB 1.215 20.263 19.000 0.080 0.000 1.282 438 A HN 1.424 nan 8.150 nan 0.000 0.404 439 V N -0.943 119.002 119.914 0.051 0.000 3.040 439 V HA 1.041 5.161 4.120 0.000 0.000 0.312 439 V C 0.270 176.383 176.094 0.032 0.000 1.115 439 V CA 0.100 62.422 62.300 0.037 0.000 0.998 439 V CB 1.027 32.874 31.823 0.040 0.000 1.042 439 V HN 2.955 nan 8.190 nan 0.000 0.433 440 G N 2.068 110.880 108.800 0.021 0.000 2.525 440 G HA2 0.108 4.068 3.960 0.000 0.000 0.685 440 G HA3 0.108 4.068 3.960 0.000 0.000 0.685 440 G C 0.543 175.458 174.900 0.025 0.000 1.290 440 G CA 0.358 45.471 45.100 0.022 0.000 0.915 440 G HN 2.285 nan 8.290 nan 0.000 0.548 441 S N -1.152 114.569 115.700 0.036 0.000 2.383 441 S HA 0.085 4.555 4.470 0.000 0.000 0.229 441 S C 2.270 176.930 174.600 0.100 0.000 1.030 441 S CA 2.149 60.380 58.200 0.052 0.000 1.002 441 S CB -0.289 62.945 63.200 0.057 0.000 0.829 441 S HN 2.185 nan 8.310 nan 0.000 0.467 442 G N 1.191 110.072 108.800 0.134 0.000 3.233 442 G HA2 0.195 4.155 3.960 0.000 0.000 0.227 442 G HA3 0.195 4.155 3.960 0.000 0.000 0.227 442 G C 1.335 176.330 174.900 0.158 0.000 1.175 442 G CA 0.421 45.679 45.100 0.264 0.000 0.781 442 G HN 0.680 nan 8.290 nan 0.000 0.542 443 S N 0.341 116.068 115.700 0.045 0.000 2.383 443 S HA -0.066 4.404 4.470 0.000 0.000 0.229 443 S C 2.187 176.764 174.600 -0.039 0.000 1.030 443 S CA 0.517 58.726 58.200 0.015 0.000 1.002 443 S CB -0.286 62.915 63.200 0.002 0.000 0.829 443 S HN 0.226 nan 8.310 nan 0.000 0.467 444 L N -0.386 120.726 121.223 -0.185 0.000 2.027 444 L HA -0.019 4.321 4.340 0.000 0.000 0.206 444 L C 2.558 179.258 176.870 -0.284 0.000 1.074 444 L CA 1.703 56.359 54.840 -0.306 0.000 0.745 444 L CB -0.883 40.856 42.059 -0.534 0.000 0.898 444 L HN 0.329 nan 8.230 nan 0.000 0.433 445 F N 0.129 120.084 119.950 0.008 0.000 2.146 445 F HA -0.123 4.404 4.527 0.000 0.000 0.298 445 F C 2.677 178.478 175.800 0.002 0.000 1.096 445 F CA 0.996 58.998 58.000 0.003 0.000 1.275 445 F CB -1.159 37.837 39.000 -0.006 0.000 1.008 445 F HN 0.017 nan 8.300 nan 0.000 0.480 446 A N 0.216 123.142 122.820 0.175 0.000 1.877 446 A HA -0.196 4.124 4.320 0.000 0.000 0.216 446 A C 2.262 179.865 177.584 0.031 0.000 1.186 446 A CA 1.699 53.796 52.037 0.100 0.000 0.620 446 A CB -0.693 18.362 19.000 0.092 0.000 0.822 446 A HN 0.313 nan 8.150 nan 0.000 0.443 447 K N -0.310 120.113 120.400 0.038 0.000 2.097 447 K HA -0.065 4.255 4.320 0.000 0.000 0.206 447 K C 2.286 178.886 176.600 0.000 0.000 1.049 447 K CA 1.431 57.750 56.287 0.053 0.000 0.933 447 K CB -0.153 32.426 32.500 0.132 0.000 0.717 447 K HN 0.421 nan 8.250 nan 0.000 0.442 448 S N 0.172 115.884 115.700 0.019 0.000 2.428 448 S HA -0.100 4.370 4.470 0.000 0.000 0.230 448 S C 1.894 176.496 174.600 0.004 0.000 1.014 448 S CA 1.074 59.288 58.200 0.023 0.000 0.957 448 S CB -0.043 63.180 63.200 0.039 0.000 0.784 448 S HN 0.315 nan 8.310 nan 0.000 0.499 449 S N 1.454 117.156 115.700 0.003 0.000 2.357 449 S HA 0.014 4.484 4.470 0.000 0.000 0.221 449 S C 1.918 176.465 174.600 -0.088 0.000 1.031 449 S CA 0.931 59.128 58.200 -0.005 0.000 0.982 449 S CB -0.303 62.918 63.200 0.035 0.000 0.853 449 S HN 0.437 nan 8.310 nan 0.000 0.458 450 M N 1.029 120.498 119.600 -0.219 0.000 2.149 450 M HA -0.111 4.369 4.480 0.000 0.000 0.261 450 M C 2.314 178.312 176.300 -0.504 0.000 1.064 450 M CA 1.554 56.586 55.300 -0.447 0.000 1.102 450 M CB -0.383 31.711 32.600 -0.844 0.000 1.369 450 M HN 0.334 nan 8.290 nan 0.000 0.408 451 K N 0.552 120.711 120.400 -0.402 0.000 2.074 451 K HA -0.197 4.123 4.320 0.000 0.000 0.209 451 K C 1.835 178.453 176.600 0.029 0.000 1.048 451 K CA 1.354 57.605 56.287 -0.061 0.000 0.926 451 K CB 0.145 32.690 32.500 0.074 0.000 0.713 451 K HN 0.156 nan 8.250 nan 0.000 0.444 452 K N 0.092 120.492 120.400 0.001 0.000 2.186 452 K HA 0.020 4.340 4.320 0.000 0.000 0.202 452 K C 1.922 178.544 176.600 0.036 0.000 1.052 452 K CA 0.698 57.004 56.287 0.031 0.000 0.965 452 K CB 0.226 32.740 32.500 0.024 0.000 0.746 452 K HN 0.259 nan 8.250 nan 0.000 0.457 453 L N -0.509 120.727 121.223 0.022 0.000 2.554 453 L HA 0.040 4.380 4.340 0.000 0.000 0.225 453 L C 2.054 178.972 176.870 0.080 0.000 1.104 453 L CA 0.088 54.949 54.840 0.034 0.000 0.866 453 L CB -0.223 41.847 42.059 0.017 0.000 1.047 453 L HN 0.004 nan 8.230 nan 0.000 0.468 454 Y N 1.650 121.924 120.300 -0.043 0.000 2.242 454 Y HA -0.265 4.285 4.550 0.000 0.000 0.291 454 Y C 2.842 178.770 175.900 0.048 0.000 1.137 454 Y CA 1.110 59.216 58.100 0.009 0.000 1.181 454 Y CB -0.282 38.216 38.460 0.064 0.000 0.989 454 Y HN 0.272 nan 8.280 nan 0.000 0.527 455 S N -0.214 115.499 115.700 0.023 0.000 2.400 455 S HA -0.348 4.122 4.470 0.000 0.000 0.234 455 S C 1.621 176.163 174.600 -0.097 0.000 1.049 455 S CA 1.845 60.015 58.200 -0.050 0.000 1.039 455 S CB -0.798 62.410 63.200 0.012 0.000 0.856 455 S HN 0.700 nan 8.310 nan 0.000 0.465 456 Q N 0.603 120.363 119.800 -0.068 0.000 2.482 456 Q HA 0.234 4.574 4.340 0.000 0.000 0.209 456 Q C -0.412 175.538 176.000 -0.083 0.000 0.961 456 Q CA 0.086 55.854 55.803 -0.059 0.000 0.945 456 Q CB 0.001 28.721 28.738 -0.029 0.000 1.012 456 Q HN 0.393 nan 8.270 nan 0.000 0.515 457 V N 1.579 121.400 119.914 -0.156 0.000 2.385 457 V HA 0.054 4.174 4.120 0.000 0.000 0.269 457 V C 0.981 177.008 176.094 -0.111 0.000 1.043 457 V CA 0.557 62.777 62.300 -0.133 0.000 0.906 457 V CB 1.131 32.859 31.823 -0.159 0.000 0.995 457 V HN 0.377 nan 8.190 nan 0.000 0.467 458 T N -0.454 114.069 114.554 -0.051 0.000 2.980 458 T HA 0.218 4.568 4.350 0.000 0.000 0.252 458 T C 0.188 174.901 174.700 0.021 0.000 0.962 458 T CA 0.164 62.252 62.100 -0.018 0.000 0.932 458 T CB 0.465 69.317 68.868 -0.026 0.000 1.188 458 T HN 0.652 nan 8.240 nan 0.000 0.500 459 D N -0.119 120.263 120.400 -0.029 0.000 2.744 459 D HA 0.438 5.078 4.640 0.000 0.000 0.304 459 D C 1.371 177.418 176.300 -0.421 0.000 1.179 459 D CA -0.248 53.703 54.000 -0.081 0.000 1.024 459 D CB 0.717 41.470 40.800 -0.079 0.000 1.453 459 D HN 0.045 nan 8.370 nan 0.000 0.529 460 G N -0.725 107.633 108.800 -0.737 0.000 2.443 460 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 460 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 460 G C 0.973 175.561 174.900 -0.520 0.000 1.131 460 G CA 0.735 45.100 45.100 -1.225 0.000 0.775 460 G HN 0.538 nan 8.290 nan 0.000 0.547 461 D N 0.749 120.974 120.400 -0.292 0.000 2.120 461 D HA -0.110 4.530 4.640 0.000 0.000 0.202 461 D C 2.935 179.157 176.300 -0.131 0.000 0.972 461 D CA 1.433 55.333 54.000 -0.167 0.000 0.837 461 D CB 0.006 40.739 40.800 -0.112 0.000 0.989 461 D HN 0.397 nan 8.370 nan 0.000 0.469 462 S N -0.187 115.440 115.700 -0.123 0.000 2.383 462 S HA -0.063 4.407 4.470 0.000 0.000 0.227 462 S C 2.288 176.855 174.600 -0.054 0.000 1.026 462 S CA 1.391 59.546 58.200 -0.075 0.000 0.981 462 S CB -0.903 62.260 63.200 -0.061 0.000 0.818 462 S HN 0.225 nan 8.310 nan 0.000 0.472 463 G N 2.112 110.861 108.800 -0.086 0.000 2.469 463 G HA2 -0.146 3.814 3.960 0.000 0.000 0.219 463 G HA3 -0.146 3.814 3.960 0.000 0.000 0.219 463 G C 1.406 176.320 174.900 0.024 0.000 1.150 463 G CA 0.956 46.063 45.100 0.011 0.000 0.763 463 G HN 0.452 nan 8.290 nan 0.000 0.561 464 L N 0.027 121.225 121.223 -0.043 0.000 2.093 464 L HA 0.004 4.344 4.340 0.000 0.000 0.208 464 L C 2.928 179.801 176.870 0.005 0.000 1.085 464 L CA 1.519 56.353 54.840 -0.010 0.000 0.755 464 L CB -0.366 41.667 42.059 -0.043 0.000 0.904 464 L HN 0.283 nan 8.230 nan 0.000 0.435 465 R N -0.696 119.796 120.500 -0.013 0.000 2.066 465 R HA -0.144 4.196 4.340 0.000 0.000 0.232 465 R C 2.172 178.480 176.300 0.014 0.000 1.131 465 R CA 1.669 57.765 56.100 -0.007 0.000 0.955 465 R CB -0.203 30.083 30.300 -0.024 0.000 0.851 465 R HN 0.213 nan 8.270 nan 0.000 0.432 466 V N 1.378 121.307 119.914 0.025 0.000 2.287 466 V HA -0.296 3.824 4.120 0.000 0.000 0.248 466 V C 2.549 178.676 176.094 0.055 0.000 1.053 466 V CA 2.027 64.354 62.300 0.044 0.000 1.027 466 V CB -0.865 31.003 31.823 0.073 0.000 0.646 466 V HN 0.563 nan 8.190 nan 0.000 0.447 467 A N -0.376 122.487 122.820 0.071 0.000 1.892 467 A HA -0.216 4.104 4.320 0.000 0.000 0.218 467 A C 2.400 180.029 177.584 0.075 0.000 1.188 467 A CA 2.438 54.523 52.037 0.079 0.000 0.631 467 A CB -0.841 18.214 19.000 0.092 0.000 0.822 467 A HN 0.347 nan 8.150 nan 0.000 0.447 468 V N -0.249 119.706 119.914 0.068 0.000 2.427 468 V HA -0.246 3.874 4.120 0.000 0.000 0.248 468 V C 2.515 178.672 176.094 0.104 0.000 1.051 468 V CA 2.342 64.692 62.300 0.083 0.000 1.048 468 V CB -0.637 31.227 31.823 0.067 0.000 0.666 468 V HN 0.787 nan 8.190 nan 0.000 0.456 469 E N 0.143 120.387 120.200 0.073 0.000 2.072 469 E HA -0.193 4.157 4.350 0.000 0.000 0.191 469 E C 2.249 178.928 176.600 0.132 0.000 0.985 469 E CA 1.225 57.677 56.400 0.086 0.000 0.801 469 E CB -0.258 29.462 29.700 0.033 0.000 0.750 469 E HN 0.561 nan 8.360 nan 0.000 0.452 470 A N 1.043 123.915 122.820 0.088 0.000 1.883 470 A HA -0.194 4.126 4.320 0.000 0.000 0.217 470 A C 2.193 179.837 177.584 0.101 0.000 1.186 470 A CA 1.311 53.394 52.037 0.077 0.000 0.624 470 A CB -0.746 18.278 19.000 0.040 0.000 0.822 470 A HN 0.348 nan 8.150 nan 0.000 0.444 471 L N -2.277 119.010 121.223 0.107 0.000 2.201 471 L HA -0.162 4.178 4.340 0.000 0.000 0.212 471 L C 2.536 179.468 176.870 0.103 0.000 1.105 471 L CA 1.468 56.367 54.840 0.098 0.000 0.775 471 L CB -0.482 41.634 42.059 0.096 0.000 0.913 471 L HN 0.641 nan 8.230 nan 0.000 0.440 472 Y N 0.966 121.280 120.300 0.022 0.000 2.163 472 Y HA -0.253 4.297 4.550 0.000 0.000 0.288 472 Y C 2.336 178.231 175.900 -0.008 0.000 1.136 472 Y CA 1.630 59.734 58.100 0.007 0.000 1.147 472 Y CB -0.035 38.432 38.460 0.013 0.000 0.987 472 Y HN 0.176 nan 8.280 nan 0.000 0.509 473 D N 0.115 120.588 120.400 0.121 0.000 2.178 473 D HA -0.164 4.476 4.640 0.000 0.000 0.201 473 D C 2.221 178.485 176.300 -0.060 0.000 0.980 473 D CA 1.273 55.289 54.000 0.027 0.000 0.842 473 D CB -0.391 40.469 40.800 0.100 0.000 0.948 473 D HN 0.502 nan 8.370 nan 0.000 0.472 474 A N 1.216 124.042 122.820 0.010 0.000 1.877 474 A HA -0.068 4.252 4.320 0.000 0.000 0.216 474 A C 2.318 179.838 177.584 -0.107 0.000 1.186 474 A CA 2.167 54.229 52.037 0.041 0.000 0.620 474 A CB -0.709 18.349 19.000 0.096 0.000 0.822 474 A HN 0.232 nan 8.150 nan 0.000 0.443 475 A N -0.764 121.970 122.820 -0.145 0.000 2.121 475 A HA -0.119 4.201 4.320 0.000 0.000 0.218 475 A C 1.774 179.187 177.584 -0.286 0.000 1.154 475 A CA 1.916 53.837 52.037 -0.194 0.000 0.679 475 A CB -0.485 18.394 19.000 -0.201 0.000 0.795 475 A HN 0.489 nan 8.150 nan 0.000 0.458 476 D N -0.369 119.814 120.400 -0.362 0.000 2.194 476 D HA -0.068 4.572 4.640 0.000 0.000 0.204 476 D C 0.824 176.912 176.300 -0.354 0.000 0.964 476 D CA 1.113 54.890 54.000 -0.371 0.000 0.846 476 D CB 0.018 40.603 40.800 -0.359 0.000 0.962 476 D HN 0.389 nan 8.370 nan 0.000 0.490 477 D N -0.710 119.380 120.400 -0.516 0.000 2.441 477 D HA 0.068 4.708 4.640 0.000 0.000 0.210 477 D C -0.426 175.476 176.300 -0.663 0.000 1.102 477 D CA 0.019 53.565 54.000 -0.757 0.000 0.840 477 D CB 0.904 40.828 40.800 -1.461 0.000 0.990 477 D HN 0.187 nan 8.370 nan 0.000 0.505 478 D N -0.350 119.804 120.400 -0.411 0.000 2.629 478 D HA 0.128 4.768 4.640 0.000 0.000 0.250 478 D C 0.934 177.178 176.300 -0.094 0.000 1.126 478 D CA -0.463 53.456 54.000 -0.135 0.000 0.852 478 D CB 1.574 42.410 40.800 0.059 0.000 1.335 478 D HN -0.206 nan 8.370 nan 0.000 0.518 479 S N 2.125 117.791 115.700 -0.057 0.000 2.558 479 S HA 0.112 4.582 4.470 0.000 0.000 0.217 479 S C 1.628 176.208 174.600 -0.033 0.000 0.975 479 S CA 0.339 58.506 58.200 -0.055 0.000 0.912 479 S CB 0.296 63.470 63.200 -0.044 0.000 0.776 479 S HN 0.429 nan 8.310 nan 0.000 0.526 480 A N 0.979 123.791 122.820 -0.013 0.000 2.218 480 A HA 0.341 4.661 4.320 0.000 0.000 0.209 480 A C 0.931 178.512 177.584 -0.005 0.000 1.168 480 A CA 0.243 52.278 52.037 -0.003 0.000 0.804 480 A CB -0.230 18.777 19.000 0.012 0.000 0.834 480 A HN 0.429 nan 8.150 nan 0.000 0.482 481 T N 0.577 115.123 114.554 -0.014 0.000 2.794 481 T HA 0.526 4.877 4.350 0.000 0.000 0.280 481 T C 0.307 174.979 174.700 -0.047 0.000 0.987 481 T CA 0.018 62.108 62.100 -0.017 0.000 0.993 481 T CB 1.506 70.372 68.868 -0.003 0.000 0.939 481 T HN 0.318 nan 8.240 nan 0.000 0.449 482 G N 1.506 110.282 108.800 -0.040 0.000 2.377 482 G HA2 0.578 4.538 3.960 0.000 0.000 0.299 482 G HA3 0.578 4.538 3.960 0.000 0.000 0.299 482 G C 0.365 175.225 174.900 -0.066 0.000 1.150 482 G CA -0.617 44.449 45.100 -0.057 0.000 0.847 482 G HN 0.858 nan 8.290 nan 0.000 0.501 483 G N 0.745 109.488 108.800 -0.094 0.000 2.537 483 G HA2 0.596 4.556 3.960 0.000 0.000 0.297 483 G HA3 0.596 4.556 3.960 0.000 0.000 0.297 483 G C -2.586 172.266 174.900 -0.079 0.000 1.310 483 G CA -1.143 43.903 45.100 -0.090 0.000 1.027 483 G HN 0.512 nan 8.290 nan 0.000 0.505 484 P HA 0.177 nan 4.420 nan 0.000 0.276 484 P C -0.972 176.150 177.300 -0.297 0.000 1.253 484 P CA -0.172 62.794 63.100 -0.224 0.000 0.766 484 P CB 1.009 32.682 31.700 -0.044 0.000 0.845 485 D N 3.556 123.703 120.400 -0.422 0.000 2.393 485 D HA 0.080 4.720 4.640 0.000 0.000 0.232 485 D C 1.008 177.102 176.300 -0.343 0.000 1.192 485 D CA -0.047 53.779 54.000 -0.290 0.000 0.882 485 D CB 0.473 41.147 40.800 -0.210 0.000 1.038 485 D HN 0.225 nan 8.370 nan 0.000 0.499 486 L N 3.085 124.193 121.223 -0.191 0.000 2.179 486 L HA -0.090 4.250 4.340 0.000 0.000 0.208 486 L C 2.271 179.122 176.870 -0.031 0.000 1.096 486 L CA 0.316 55.107 54.840 -0.082 0.000 0.779 486 L CB -0.115 41.949 42.059 0.008 0.000 0.922 486 L HN 0.315 nan 8.230 nan 0.000 0.443 487 V N 0.025 119.914 119.914 -0.042 0.000 2.343 487 V HA -0.268 3.852 4.120 0.000 0.000 0.247 487 V C 2.381 178.465 176.094 -0.016 0.000 1.051 487 V CA 1.820 64.108 62.300 -0.020 0.000 1.036 487 V CB -0.548 31.260 31.823 -0.025 0.000 0.654 487 V HN 0.418 nan 8.190 nan 0.000 0.451 488 R N -0.689 119.786 120.500 -0.041 0.000 2.312 488 R HA 0.263 4.603 4.340 0.000 0.000 0.205 488 R C 1.363 177.660 176.300 -0.005 0.000 0.904 488 R CA 0.594 56.679 56.100 -0.024 0.000 1.052 488 R CB 0.492 30.769 30.300 -0.039 0.000 1.014 488 R HN 0.587 nan 8.270 nan 0.000 0.503 489 G N 2.058 110.845 108.800 -0.021 0.000 2.298 489 G HA2 -0.251 3.709 3.960 0.000 0.000 0.287 489 G HA3 -0.251 3.709 3.960 0.000 0.000 0.287 489 G C -0.119 174.849 174.900 0.113 0.000 1.075 489 G CA 0.041 45.216 45.100 0.124 0.000 0.960 489 G HN 0.233 nan 8.290 nan 0.000 0.502 490 I N -0.411 120.030 120.570 -0.214 0.000 2.406 490 I HA 0.672 4.842 4.170 0.000 0.000 0.290 490 I C -0.096 175.798 176.117 -0.373 0.000 0.999 490 I CA -0.927 60.306 61.300 -0.112 0.000 1.124 490 I CB 1.190 39.135 38.000 -0.092 0.000 1.289 490 I HN -0.025 nan 8.210 nan 0.000 0.441 491 F N 5.369 125.327 119.950 0.013 0.000 2.631 491 F HA 0.610 5.137 4.527 -0.000 0.000 0.328 491 F C -2.307 173.501 175.800 0.013 0.000 1.067 491 F CA -2.768 55.243 58.000 0.018 0.000 0.969 491 F CB 0.592 39.603 39.000 0.017 0.000 1.332 491 F HN 0.186 nan 8.300 nan 0.000 0.490 492 P HA 0.121 nan 4.420 nan 0.000 0.267 492 P C -0.470 176.889 177.300 0.098 0.000 1.200 492 P CA -0.219 62.950 63.100 0.115 0.000 0.772 492 P CB 0.300 32.067 31.700 0.112 0.000 0.855 493 T N -0.499 114.084 114.554 0.048 0.000 2.909 493 T HA 0.727 5.077 4.350 0.000 0.000 0.289 493 T C -0.255 174.457 174.700 0.021 0.000 1.005 493 T CA -0.624 61.487 62.100 0.019 0.000 1.084 493 T CB 0.989 69.836 68.868 -0.036 0.000 0.975 493 T HN 0.464 nan 8.240 nan 0.000 0.509 494 A N 1.706 124.538 122.820 0.020 0.000 2.566 494 A HA 0.819 5.139 4.320 0.000 0.000 0.292 494 A C -1.133 176.470 177.584 0.032 0.000 1.112 494 A CA -0.858 51.199 52.037 0.033 0.000 0.707 494 A CB 1.902 20.928 19.000 0.042 0.000 1.302 494 A HN 0.922 nan 8.150 nan 0.000 0.409 495 V N 1.268 121.216 119.914 0.055 0.000 2.808 495 V HA 0.487 4.607 4.120 0.000 0.000 0.308 495 V C -0.942 175.210 176.094 0.096 0.000 1.099 495 V CA -0.266 62.073 62.300 0.065 0.000 0.920 495 V CB 1.858 33.725 31.823 0.073 0.000 1.014 495 V HN 0.754 nan 8.190 nan 0.000 0.425 496 I N 5.183 125.810 120.570 0.095 0.000 2.465 496 I HA 0.539 4.709 4.170 0.000 0.000 0.291 496 I C -0.888 175.307 176.117 0.130 0.000 1.014 496 I CA -0.544 60.843 61.300 0.144 0.000 1.093 496 I CB 2.028 40.107 38.000 0.133 0.000 1.267 496 I HN 0.426 nan 8.210 nan 0.000 0.431 497 I N 5.781 126.451 120.570 0.167 0.000 2.433 497 I HA 0.389 4.559 4.170 0.000 0.000 0.292 497 I C -0.784 175.374 176.117 0.068 0.000 1.001 497 I CA -0.512 60.859 61.300 0.118 0.000 1.119 497 I CB 1.813 39.924 38.000 0.185 0.000 1.289 497 I HN 0.564 nan 8.210 nan 0.000 0.438 498 D N 4.913 125.245 120.400 -0.113 0.000 2.732 498 D HA 0.368 5.008 4.640 0.000 0.000 0.292 498 D C 0.556 176.347 176.300 -0.848 0.000 1.135 498 D CA -0.596 53.191 54.000 -0.355 0.000 1.071 498 D CB 1.565 42.324 40.800 -0.068 0.000 1.457 498 D HN 0.405 nan 8.370 nan 0.000 0.547 499 A N 0.161 122.464 122.820 -0.863 0.000 1.940 499 A HA -0.202 4.118 4.320 0.000 0.000 0.219 499 A C 1.572 179.112 177.584 -0.073 0.000 1.176 499 A CA 2.282 53.970 52.037 -0.581 0.000 0.631 499 A CB -0.976 17.951 19.000 -0.122 0.000 0.814 499 A HN 0.617 nan 8.150 nan 0.000 0.446 500 D N -1.475 118.881 120.400 -0.074 0.000 2.144 500 D HA 0.327 4.967 4.640 0.000 0.000 0.199 500 D C 1.140 177.393 176.300 -0.078 0.000 0.984 500 D CA 1.828 55.818 54.000 -0.017 0.000 0.834 500 D CB 0.016 40.798 40.800 -0.030 0.000 0.955 500 D HN 0.687 nan 8.370 nan 0.000 0.465 501 G N -1.552 107.142 108.800 -0.177 0.000 2.359 501 G HA2 0.413 4.373 3.960 0.000 0.000 0.293 501 G HA3 0.413 4.373 3.960 0.000 0.000 0.293 501 G C -1.552 173.204 174.900 -0.239 0.000 1.300 501 G CA -0.436 44.405 45.100 -0.433 0.000 0.888 501 G HN 0.266 nan 8.290 nan 0.000 0.541 502 A N -0.789 121.888 122.820 -0.238 0.000 2.366 502 A HA 0.759 5.079 4.320 0.000 0.000 0.272 502 A C -0.020 177.536 177.584 -0.048 0.000 1.135 502 A CA -0.184 51.807 52.037 -0.076 0.000 0.804 502 A CB 0.804 19.783 19.000 -0.035 0.000 1.064 502 A HN 1.785 nan 8.150 nan 0.000 0.499 503 V N 2.769 122.680 119.914 -0.005 0.000 2.760 503 V HA 0.266 4.386 4.120 0.000 0.000 0.309 503 V C -0.659 175.446 176.094 0.018 0.000 1.077 503 V CA -1.064 61.236 62.300 -0.000 0.000 0.910 503 V CB 2.075 33.895 31.823 -0.003 0.000 1.008 503 V HN 0.911 nan 8.190 nan 0.000 0.424 504 D N 2.212 122.622 120.400 0.016 0.000 2.390 504 D HA 0.246 4.886 4.640 0.000 0.000 0.249 504 D C -0.179 176.127 176.300 0.011 0.000 1.144 504 D CA 0.171 54.181 54.000 0.018 0.000 0.880 504 D CB 2.120 42.931 40.800 0.018 0.000 1.182 504 D HN 0.288 nan 8.370 nan 0.000 0.451 505 V N 5.025 124.946 119.914 0.011 0.000 2.555 505 V HA 0.138 4.258 4.120 0.000 0.000 0.286 505 V C -1.859 174.229 176.094 -0.009 0.000 1.044 505 V CA -1.297 61.003 62.300 0.001 0.000 1.026 505 V CB 0.758 32.583 31.823 0.004 0.000 0.981 505 V HN 0.416 nan 8.190 nan 0.000 0.480 506 P HA 0.145 nan 4.420 nan 0.000 0.271 506 P C 0.822 178.094 177.300 -0.048 0.000 1.216 506 P CA -0.220 62.863 63.100 -0.028 0.000 0.771 506 P CB 0.758 32.438 31.700 -0.033 0.000 0.864 507 E N 1.474 121.645 120.200 -0.047 0.000 2.118 507 E HA -0.199 4.151 4.350 0.000 0.000 0.195 507 E C 1.288 177.775 176.600 -0.189 0.000 0.992 507 E CA 1.599 57.947 56.400 -0.087 0.000 0.804 507 E CB -0.069 29.606 29.700 -0.041 0.000 0.741 507 E HN 0.416 nan 8.360 nan 0.000 0.458 508 S N 0.521 116.132 115.700 -0.147 0.000 2.387 508 S HA -0.236 4.234 4.470 0.000 0.000 0.230 508 S C 1.876 176.371 174.600 -0.174 0.000 1.035 508 S CA 1.470 59.568 58.200 -0.170 0.000 1.014 508 S CB -0.338 62.801 63.200 -0.102 0.000 0.836 508 S HN 0.271 nan 8.310 nan 0.000 0.466 509 R N 0.812 121.235 120.500 -0.128 0.000 2.092 509 R HA 0.106 4.446 4.340 0.000 0.000 0.231 509 R C 2.183 178.410 176.300 -0.121 0.000 1.119 509 R CA 1.058 57.094 56.100 -0.107 0.000 0.970 509 R CB -0.283 29.974 30.300 -0.072 0.000 0.864 509 R HN 0.391 nan 8.270 nan 0.000 0.440 510 I N 0.262 120.750 120.570 -0.136 0.000 2.202 510 I HA -0.201 3.969 4.170 0.000 0.000 0.242 510 I C 2.420 178.421 176.117 -0.193 0.000 1.091 510 I CA 1.212 62.447 61.300 -0.108 0.000 1.368 510 I CB -0.278 37.692 38.000 -0.049 0.000 1.058 510 I HN 0.286 nan 8.210 nan 0.000 0.410 511 A N 0.080 122.600 122.820 -0.499 0.000 1.902 511 A HA -0.270 4.050 4.320 0.000 0.000 0.217 511 A C 2.266 179.657 177.584 -0.322 0.000 1.181 511 A CA 1.849 53.361 52.037 -0.874 0.000 0.623 511 A CB -0.671 17.363 19.000 -1.610 0.000 0.818 511 A HN 0.488 nan 8.150 nan 0.000 0.443 512 E N -0.094 119.964 120.200 -0.237 0.000 2.033 512 E HA -0.234 4.116 4.350 0.000 0.000 0.199 512 E C 1.941 178.492 176.600 -0.082 0.000 1.011 512 E CA 1.583 57.908 56.400 -0.125 0.000 0.815 512 E CB -0.287 29.348 29.700 -0.108 0.000 0.755 512 E HN 0.605 nan 8.360 nan 0.000 0.451 513 L N 0.063 121.239 121.223 -0.079 0.000 2.127 513 L HA -0.194 4.146 4.340 0.000 0.000 0.211 513 L C 2.394 179.243 176.870 -0.035 0.000 1.089 513 L CA 1.163 55.972 54.840 -0.051 0.000 0.757 513 L CB -0.270 41.764 42.059 -0.041 0.000 0.899 513 L HN 0.242 nan 8.230 nan 0.000 0.434 514 A N -1.063 121.759 122.820 0.003 0.000 2.251 514 A HA 0.007 4.327 4.320 0.000 0.000 0.209 514 A C 2.208 179.815 177.584 0.039 0.000 1.187 514 A CA 0.308 52.376 52.037 0.051 0.000 0.823 514 A CB -0.176 18.965 19.000 0.235 0.000 0.846 514 A HN 0.299 nan 8.150 nan 0.000 0.486 515 R N -1.028 119.487 120.500 0.024 0.000 2.175 515 R HA 0.183 4.523 4.340 0.000 0.000 0.202 515 R C 2.415 178.693 176.300 -0.037 0.000 1.018 515 R CA 0.798 56.904 56.100 0.010 0.000 1.029 515 R CB -0.207 30.109 30.300 0.028 0.000 0.959 515 R HN 0.424 nan 8.270 nan 0.000 0.480 516 A N 1.551 124.344 122.820 -0.046 0.000 1.903 516 A HA -0.214 4.107 4.320 0.000 0.000 0.219 516 A C 2.049 179.583 177.584 -0.082 0.000 1.191 516 A CA 1.551 53.554 52.037 -0.056 0.000 0.638 516 A CB -0.478 18.490 19.000 -0.054 0.000 0.823 516 A HN 0.184 nan 8.150 nan 0.000 0.451 517 I N -0.823 119.672 120.570 -0.124 0.000 2.333 517 I HA -0.144 4.026 4.170 0.000 0.000 0.246 517 I C 2.321 178.280 176.117 -0.263 0.000 1.106 517 I CA 0.778 61.953 61.300 -0.207 0.000 1.411 517 I CB -0.144 37.678 38.000 -0.298 0.000 1.082 517 I HN 0.310 nan 8.210 nan 0.000 0.420 518 I N 0.642 121.064 120.570 -0.247 0.000 2.163 518 I HA -0.316 3.854 4.170 0.000 0.000 0.243 518 I C 2.238 178.304 176.117 -0.085 0.000 1.085 518 I CA 1.750 62.942 61.300 -0.179 0.000 1.347 518 I CB -0.277 37.684 38.000 -0.065 0.000 1.044 518 I HN 0.282 nan 8.210 nan 0.000 0.408 519 E N -0.126 120.038 120.200 -0.060 0.000 2.208 519 E HA -0.169 4.181 4.350 0.000 0.000 0.193 519 E C 2.135 178.711 176.600 -0.039 0.000 0.988 519 E CA 1.106 57.484 56.400 -0.035 0.000 0.828 519 E CB -0.048 29.638 29.700 -0.024 0.000 0.763 519 E HN 0.335 nan 8.360 nan 0.000 0.478 520 S N 0.781 116.446 115.700 -0.058 0.000 2.442 520 S HA -0.128 4.342 4.470 0.000 0.000 0.236 520 S C 1.630 176.206 174.600 -0.040 0.000 1.007 520 S CA 0.889 59.059 58.200 -0.050 0.000 0.965 520 S CB 0.013 63.176 63.200 -0.062 0.000 0.773 520 S HN 0.166 nan 8.310 nan 0.000 0.504 521 R N 0.367 120.840 120.500 -0.045 0.000 2.397 521 R HA 0.377 4.717 4.340 0.000 0.000 0.241 521 R C 0.292 176.591 176.300 -0.001 0.000 0.914 521 R CA -0.126 55.964 56.100 -0.017 0.000 1.071 521 R CB 0.504 30.798 30.300 -0.009 0.000 1.116 521 R HN 0.209 nan 8.270 nan 0.000 0.524 522 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 58.201 58.200 0.002 0.000 1.107 522 S CB 0.000 63.201 63.200 0.002 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517