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 3krd_1_H DATA FIRST_RESID 301 DATA SEQUENCE TTIVALKYPG GVVMAGDRRS TQGNMISGRD VRKVYITDDY TATGIAGTAA DATA SEQUENCE VAVEFARLYA VELEHYEKLE GVPLTFAGKI NRLAIMVRGN LAAAMQGLLA DATA SEQUENCE LPLLAGYDIH ASDPQSAGRI VSFDAAGGWN IEEEGYQAVG SGSLFAKSSM DATA SEQUENCE KKLYSQVTDG DSGLRVAVEA LYDAADDDSA TGGPDLVRGI FPTAVIIDAD DATA SEQUENCE GAVDVPESRI AELARAIIES RS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.732 174.700 0.054 0.000 1.109 301 T CA 0.000 62.122 62.100 0.037 0.000 1.349 301 T CB 0.000 68.888 68.868 0.034 0.000 0.612 302 T N 2.788 117.377 114.554 0.057 0.000 3.032 302 T HA 0.681 5.031 4.350 0.000 0.000 0.312 302 T C -0.992 173.751 174.700 0.072 0.000 1.078 302 T CA -0.532 61.611 62.100 0.072 0.000 1.028 302 T CB 0.887 69.806 68.868 0.085 0.000 1.091 302 T HN 0.499 nan 8.240 nan 0.000 0.457 303 I N 3.025 123.643 120.570 0.082 0.000 2.582 303 I HA 0.699 4.869 4.170 0.000 0.000 0.292 303 I C -0.401 175.777 176.117 0.102 0.000 1.066 303 I CA -1.281 60.072 61.300 0.088 0.000 1.053 303 I CB 2.114 40.168 38.000 0.091 0.000 1.241 303 I HN 0.455 nan 8.210 nan 0.000 0.421 304 V N 2.281 122.259 119.914 0.108 0.000 3.001 304 V HA 1.035 5.155 4.120 0.000 0.000 0.314 304 V C -0.613 175.562 176.094 0.134 0.000 1.099 304 V CA -0.621 61.752 62.300 0.122 0.000 0.989 304 V CB 1.797 33.688 31.823 0.114 0.000 1.040 304 V HN 0.856 nan 8.190 nan 0.000 0.434 305 A N 3.520 126.431 122.820 0.152 0.000 2.488 305 A HA 0.973 5.293 4.320 0.000 0.000 0.298 305 A C -1.158 176.536 177.584 0.182 0.000 1.044 305 A CA -0.504 51.630 52.037 0.162 0.000 0.693 305 A CB 1.700 20.794 19.000 0.156 0.000 1.272 305 A HN 2.298 nan 8.150 nan 0.000 0.402 306 L N -1.237 120.109 121.223 0.206 0.000 2.465 306 L HA 0.790 5.130 4.340 0.000 0.000 0.257 306 L C -0.868 176.167 176.870 0.275 0.000 0.988 306 L CA -0.754 54.235 54.840 0.249 0.000 0.827 306 L CB 1.626 43.875 42.059 0.317 0.000 1.397 306 L HN 0.490 nan 8.230 nan 0.000 0.410 307 K N 1.466 122.040 120.400 0.289 0.000 2.183 307 K HA 0.631 4.952 4.320 0.000 0.000 0.274 307 K C -1.504 175.299 176.600 0.337 0.000 1.009 307 K CA -0.519 55.899 56.287 0.219 0.000 0.888 307 K CB 1.383 33.965 32.500 0.137 0.000 1.078 307 K HN 0.732 nan 8.250 nan 0.000 0.459 308 Y N 0.075 120.477 120.300 0.171 0.000 2.634 308 Y HA 0.551 5.101 4.550 0.000 0.000 0.340 308 Y C -2.873 173.079 175.900 0.086 0.000 1.058 308 Y CA -3.677 54.485 58.100 0.105 0.000 1.081 308 Y CB 0.368 38.875 38.460 0.079 0.000 1.295 308 Y HN 0.398 nan 8.280 nan 0.000 0.487 309 P HA 0.155 nan 4.420 nan 0.000 0.257 309 P C 0.620 177.951 177.300 0.051 0.000 1.189 309 P CA 2.402 65.563 63.100 0.101 0.000 0.780 309 P CB 0.306 32.092 31.700 0.144 0.000 0.772 310 G N 2.352 111.127 108.800 -0.041 0.000 2.143 310 G HA2 -0.024 3.936 3.960 0.000 0.000 0.249 310 G HA3 -0.024 3.936 3.960 0.000 0.000 0.249 310 G C 0.383 175.244 174.900 -0.065 0.000 0.981 310 G CA -0.261 44.862 45.100 0.038 0.000 0.665 310 G HN 0.937 nan 8.290 nan 0.000 0.528 311 G N -2.284 106.163 108.800 -0.588 0.000 2.548 311 G HA2 0.835 4.795 3.960 0.000 0.000 0.301 311 G HA3 0.835 4.795 3.960 0.000 0.000 0.301 311 G C -0.905 173.589 174.900 -0.675 0.000 1.349 311 G CA 0.535 45.235 45.100 -0.667 0.000 0.792 311 G HN 1.671 nan 8.290 nan 0.000 0.481 312 V N -2.686 117.149 119.914 -0.132 0.000 3.007 312 V HA 0.900 5.020 4.120 0.000 0.000 0.311 312 V C -0.761 175.514 176.094 0.301 0.000 1.120 312 V CA -1.139 61.219 62.300 0.097 0.000 0.980 312 V CB 1.220 33.103 31.823 0.100 0.000 1.033 312 V HN 1.483 nan 8.190 nan 0.000 0.429 313 V N 4.347 124.445 119.914 0.306 0.000 2.709 313 V HA 0.802 4.922 4.120 0.000 0.000 0.308 313 V C -0.784 175.421 176.094 0.185 0.000 1.062 313 V CA -0.576 61.871 62.300 0.244 0.000 0.901 313 V CB 1.884 33.841 31.823 0.224 0.000 1.003 313 V HN 1.139 nan 8.190 nan 0.000 0.425 314 M N 6.326 126.015 119.600 0.150 0.000 2.326 314 M HA 0.885 5.365 4.480 0.000 0.000 0.306 314 M C -1.021 175.342 176.300 0.105 0.000 1.054 314 M CA -0.386 54.995 55.300 0.134 0.000 0.922 314 M CB 1.830 34.513 32.600 0.139 0.000 1.632 314 M HN 0.944 nan 8.290 nan 0.000 0.436 315 A N 2.977 125.856 122.820 0.098 0.000 2.515 315 A HA 0.964 5.284 4.320 0.000 0.000 0.298 315 A C -0.877 176.751 177.584 0.074 0.000 1.059 315 A CA -0.457 51.627 52.037 0.079 0.000 0.698 315 A CB 1.887 20.935 19.000 0.080 0.000 1.289 315 A HN 0.956 nan 8.150 nan 0.000 0.404 316 G N 0.556 109.390 108.800 0.056 0.000 2.642 316 G HA2 0.599 4.559 3.960 0.000 0.000 0.293 316 G HA3 0.599 4.559 3.960 0.000 0.000 0.293 316 G C -0.947 173.979 174.900 0.044 0.000 1.341 316 G CA -0.232 44.898 45.100 0.050 0.000 0.916 316 G HN 0.885 nan 8.290 nan 0.000 0.474 317 D N -0.824 119.600 120.400 0.040 0.000 2.398 317 D HA 0.235 4.875 4.640 0.000 0.000 0.264 317 D C 0.167 176.474 176.300 0.012 0.000 1.263 317 D CA -0.502 53.516 54.000 0.030 0.000 1.037 317 D CB 1.184 41.999 40.800 0.024 0.000 1.101 317 D HN 0.243 nan 8.370 nan 0.000 0.551 318 R N -1.002 119.497 120.500 -0.001 0.000 2.509 318 R HA 0.169 4.509 4.340 0.000 0.000 0.297 318 R C 0.652 176.942 176.300 -0.015 0.000 0.951 318 R CA -0.459 55.633 56.100 -0.012 0.000 1.103 318 R CB -0.032 30.255 30.300 -0.021 0.000 1.283 318 R HN 0.464 nan 8.270 nan 0.000 0.534 319 R N 1.003 121.495 120.500 -0.013 0.000 2.531 319 R HA 0.291 4.631 4.340 0.000 0.000 0.273 319 R C -0.580 175.716 176.300 -0.007 0.000 1.070 319 R CA 0.108 56.199 56.100 -0.014 0.000 1.112 319 R CB 0.943 31.232 30.300 -0.018 0.000 1.049 319 R HN -0.039 nan 8.270 nan 0.000 0.508 320 S N 1.413 117.108 115.700 -0.009 0.000 2.547 320 S HA 0.515 4.985 4.470 0.000 0.000 0.281 320 S C -1.268 173.327 174.600 -0.008 0.000 1.118 320 S CA -0.550 57.647 58.200 -0.005 0.000 0.947 320 S CB 1.546 64.743 63.200 -0.004 0.000 1.053 320 S HN 0.742 nan 8.310 nan 0.000 0.482 321 T N 1.493 116.043 114.554 -0.006 0.000 2.906 321 T HA 0.688 5.038 4.350 0.000 0.000 0.295 321 T C -1.081 173.615 174.700 -0.007 0.000 1.075 321 T CA -0.772 61.324 62.100 -0.007 0.000 1.005 321 T CB 1.800 70.665 68.868 -0.005 0.000 1.136 321 T HN 0.461 nan 8.240 nan 0.000 0.498 322 Q N 0.562 120.357 119.800 -0.007 0.000 2.771 322 Q HA 0.546 4.886 4.340 0.000 0.000 0.247 322 Q C 0.618 176.614 176.000 -0.006 0.000 0.986 322 Q CA 0.718 56.517 55.803 -0.007 0.000 0.713 322 Q CB 0.265 28.998 28.738 -0.007 0.000 1.241 322 Q HN 1.461 nan 8.270 nan 0.000 0.488 323 G N 3.266 112.063 108.800 -0.005 0.000 2.543 323 G HA2 -0.429 3.531 3.960 0.000 0.000 0.286 323 G HA3 -0.429 3.531 3.960 0.000 0.000 0.286 323 G C 0.719 175.617 174.900 -0.004 0.000 1.153 323 G CA 0.401 45.499 45.100 -0.004 0.000 0.968 323 G HN 0.619 nan 8.290 nan 0.000 0.544 324 N N 0.492 119.189 118.700 -0.005 0.000 2.424 324 N HA 0.235 4.975 4.740 0.000 0.000 0.178 324 N C 0.960 176.465 175.510 -0.009 0.000 1.060 324 N CA -0.064 52.982 53.050 -0.007 0.000 0.901 324 N CB -0.002 38.481 38.487 -0.007 0.000 0.979 324 N HN 0.451 nan 8.380 nan 0.000 0.451 325 M N 1.364 120.959 119.600 -0.009 0.000 2.217 325 M HA 0.209 4.689 4.480 0.000 0.000 0.354 325 M C -0.261 176.032 176.300 -0.011 0.000 1.225 325 M CA 0.013 55.307 55.300 -0.010 0.000 1.137 325 M CB 1.469 34.063 32.600 -0.009 0.000 1.576 325 M HN -0.066 nan 8.290 nan 0.000 0.461 326 I N 2.532 123.094 120.570 -0.014 0.000 2.379 326 I HA 0.006 4.176 4.170 0.000 0.000 0.290 326 I C 0.993 177.101 176.117 -0.014 0.000 1.063 326 I CA 0.090 61.381 61.300 -0.016 0.000 1.351 326 I CB 0.849 38.837 38.000 -0.021 0.000 1.410 326 I HN 0.843 nan 8.210 nan 0.000 0.505 327 S N 3.385 119.078 115.700 -0.012 0.000 2.523 327 S HA 0.330 4.800 4.470 0.000 0.000 0.217 327 S C 0.574 175.168 174.600 -0.010 0.000 0.996 327 S CA -0.199 57.995 58.200 -0.010 0.000 0.921 327 S CB 0.698 63.893 63.200 -0.008 0.000 0.829 327 S HN 0.695 nan 8.310 nan 0.000 0.495 328 G N 0.211 109.004 108.800 -0.012 0.000 2.706 328 G HA2 0.601 4.561 3.960 0.000 0.000 0.297 328 G HA3 0.601 4.561 3.960 0.000 0.000 0.297 328 G C -0.289 174.599 174.900 -0.019 0.000 1.403 328 G CA -0.907 44.186 45.100 -0.012 0.000 0.954 328 G HN 0.093 nan 8.290 nan 0.000 0.500 329 R N -0.128 120.359 120.500 -0.022 0.000 2.469 329 R HA 0.155 4.495 4.340 0.000 0.000 0.250 329 R C 0.031 176.310 176.300 -0.035 0.000 0.909 329 R CA 0.297 56.377 56.100 -0.033 0.000 1.050 329 R CB 1.078 31.354 30.300 -0.040 0.000 1.256 329 R HN 0.609 nan 8.270 nan 0.000 0.550 330 D N 0.307 120.693 120.400 -0.023 0.000 2.673 330 D HA 0.050 4.690 4.640 0.000 0.000 0.278 330 D C -0.011 176.280 176.300 -0.015 0.000 1.393 330 D CA -0.235 53.754 54.000 -0.020 0.000 0.805 330 D CB 0.132 40.922 40.800 -0.015 0.000 1.110 330 D HN -0.244 nan 8.370 nan 0.000 0.476 331 V N 1.075 120.981 119.914 -0.013 0.000 2.673 331 V HA 0.102 4.222 4.120 0.000 0.000 0.303 331 V C 0.895 176.970 176.094 -0.033 0.000 1.046 331 V CA 0.007 62.300 62.300 -0.012 0.000 1.126 331 V CB 0.426 32.247 31.823 -0.002 0.000 0.934 331 V HN 0.091 nan 8.190 nan 0.000 0.487 332 R N 3.880 124.343 120.500 -0.062 0.000 2.207 332 R HA 0.363 4.703 4.340 0.000 0.000 0.334 332 R C 0.389 176.545 176.300 -0.240 0.000 1.013 332 R CA -0.413 55.601 56.100 -0.143 0.000 0.858 332 R CB 1.084 31.281 30.300 -0.172 0.000 1.094 332 R HN 0.649 nan 8.270 nan 0.000 0.457 333 K N 1.093 121.380 120.400 -0.188 0.000 2.355 333 K HA 0.153 4.473 4.320 0.000 0.000 0.198 333 K C -0.085 176.417 176.600 -0.164 0.000 1.039 333 K CA 0.138 56.345 56.287 -0.133 0.000 1.075 333 K CB 1.096 33.591 32.500 -0.009 0.000 0.870 333 K HN 0.186 nan 8.250 nan 0.000 0.540 334 V N 2.219 121.977 119.914 -0.259 0.000 2.357 334 V HA 0.296 4.416 4.120 0.000 0.000 0.284 334 V C -1.014 174.939 176.094 -0.234 0.000 1.018 334 V CA -0.819 61.407 62.300 -0.122 0.000 0.841 334 V CB 0.342 32.153 31.823 -0.020 0.000 0.991 334 V HN 0.063 nan 8.190 nan 0.000 0.437 335 Y N 3.798 124.146 120.300 0.080 0.000 2.468 335 Y HA 0.585 5.135 4.550 0.000 0.000 0.342 335 Y C 0.347 176.297 175.900 0.084 0.000 1.021 335 Y CA -0.947 57.199 58.100 0.077 0.000 1.079 335 Y CB 1.774 40.283 38.460 0.083 0.000 1.226 335 Y HN 0.431 nan 8.280 nan 0.000 0.460 336 I N 2.977 123.681 120.570 0.223 0.000 2.322 336 I HA 0.042 4.212 4.170 0.000 0.000 0.292 336 I C 0.540 176.747 176.117 0.150 0.000 1.060 336 I CA 0.209 61.599 61.300 0.149 0.000 1.309 336 I CB 0.995 39.046 38.000 0.086 0.000 1.415 336 I HN 0.864 nan 8.210 nan 0.000 0.492 337 T N 3.987 118.631 114.554 0.150 0.000 2.851 337 T HA -0.038 4.312 4.350 0.000 0.000 0.262 337 T C 0.248 174.963 174.700 0.025 0.000 1.043 337 T CA 0.864 63.021 62.100 0.095 0.000 1.140 337 T CB -0.116 68.831 68.868 0.131 0.000 0.872 337 T HN 0.812 nan 8.240 nan 0.000 0.446 338 D N -0.758 119.667 120.400 0.041 0.000 2.825 338 D HA 0.201 4.841 4.640 0.000 0.000 0.327 338 D C -0.215 176.085 176.300 -0.000 0.000 1.277 338 D CA -0.685 53.327 54.000 0.020 0.000 0.950 338 D CB 0.040 40.856 40.800 0.027 0.000 1.438 338 D HN -0.272 nan 8.370 nan 0.000 0.526 339 D N -1.292 119.078 120.400 -0.050 0.000 2.265 339 D HA -0.132 4.508 4.640 0.000 0.000 0.208 339 D C 0.231 176.235 176.300 -0.494 0.000 0.977 339 D CA 1.436 55.277 54.000 -0.266 0.000 0.871 339 D CB 0.098 40.694 40.800 -0.340 0.000 0.925 339 D HN 0.365 nan 8.370 nan 0.000 0.485 340 Y N -0.487 119.860 120.300 0.078 0.000 2.719 340 Y HA 0.218 4.768 4.550 -0.000 0.000 0.251 340 Y C 0.027 176.023 175.900 0.160 0.000 1.159 340 Y CA -0.236 57.931 58.100 0.111 0.000 1.166 340 Y CB 0.924 39.460 38.460 0.127 0.000 1.219 340 Y HN -0.295 nan 8.280 nan 0.000 0.551 341 T N 0.361 115.054 114.554 0.233 0.000 2.916 341 T HA 0.849 5.199 4.350 0.000 0.000 0.305 341 T C -0.809 174.020 174.700 0.214 0.000 1.119 341 T CA -0.795 61.465 62.100 0.267 0.000 1.008 341 T CB 2.048 71.082 68.868 0.278 0.000 1.129 341 T HN 0.077 nan 8.240 nan 0.000 0.480 342 A N 1.675 124.639 122.820 0.239 0.000 2.414 342 A HA 0.873 5.193 4.320 0.000 0.000 0.306 342 A C -0.460 177.270 177.584 0.245 0.000 1.054 342 A CA -0.783 51.385 52.037 0.219 0.000 0.724 342 A CB 1.607 20.714 19.000 0.178 0.000 1.267 342 A HN 0.698 nan 8.150 nan 0.000 0.418 343 T N 0.692 115.400 114.554 0.257 0.000 2.876 343 T HA 0.717 5.067 4.350 0.000 0.000 0.289 343 T C -0.013 174.835 174.700 0.248 0.000 1.014 343 T CA -0.160 62.080 62.100 0.233 0.000 0.986 343 T CB 1.885 70.883 68.868 0.217 0.000 1.021 343 T HN 1.239 nan 8.240 nan 0.000 0.458 344 G N 2.087 110.999 108.800 0.187 0.000 2.609 344 G HA2 0.713 4.673 3.960 0.000 0.000 0.308 344 G HA3 0.713 4.673 3.960 0.000 0.000 0.308 344 G C -1.022 173.965 174.900 0.145 0.000 1.369 344 G CA -0.621 44.582 45.100 0.170 0.000 0.958 344 G HN 0.733 nan 8.290 nan 0.000 0.499 345 I N 1.412 122.076 120.570 0.156 0.000 2.509 345 I HA 0.683 4.853 4.170 0.000 0.000 0.293 345 I C 0.315 176.479 176.117 0.078 0.000 1.020 345 I CA -1.034 60.331 61.300 0.109 0.000 1.088 345 I CB 2.246 40.313 38.000 0.111 0.000 1.267 345 I HN 0.572 nan 8.210 nan 0.000 0.430 346 A N 3.658 126.510 122.820 0.053 0.000 2.313 346 A HA 1.013 5.333 4.320 0.000 0.000 0.323 346 A C 0.220 177.806 177.584 0.004 0.000 1.133 346 A CA 0.041 52.100 52.037 0.035 0.000 0.847 346 A CB 1.365 20.392 19.000 0.046 0.000 1.308 346 A HN 1.219 nan 8.150 nan 0.000 0.475 347 G N -0.868 107.930 108.800 -0.003 0.000 2.418 347 G HA2 0.067 4.027 3.960 0.000 0.000 0.206 347 G HA3 0.067 4.027 3.960 0.000 0.000 0.206 347 G C -0.071 174.804 174.900 -0.042 0.000 1.202 347 G CA -0.201 44.883 45.100 -0.025 0.000 1.061 347 G HN 1.434 nan 8.290 nan 0.000 0.563 348 T N 2.079 116.592 114.554 -0.069 0.000 2.765 348 T HA 0.437 4.787 4.350 0.000 0.000 0.284 348 T C 1.847 176.496 174.700 -0.087 0.000 0.946 348 T CA 1.169 63.225 62.100 -0.074 0.000 1.185 348 T CB 0.907 69.720 68.868 -0.091 0.000 0.887 348 T HN 1.727 nan 8.240 nan 0.000 0.532 349 A N 4.409 127.199 122.820 -0.050 0.000 1.903 349 A HA -0.133 4.187 4.320 0.000 0.000 0.219 349 A C 2.592 180.147 177.584 -0.049 0.000 1.191 349 A CA 2.086 54.103 52.037 -0.033 0.000 0.638 349 A CB -1.155 17.840 19.000 -0.010 0.000 0.823 349 A HN 0.939 nan 8.150 nan 0.000 0.451 350 A N -0.809 121.976 122.820 -0.058 0.000 1.883 350 A HA -0.059 4.261 4.320 0.000 0.000 0.217 350 A C 2.266 179.782 177.584 -0.113 0.000 1.186 350 A CA 2.135 54.135 52.037 -0.062 0.000 0.624 350 A CB -1.052 17.915 19.000 -0.054 0.000 0.822 350 A HN 0.534 nan 8.150 nan 0.000 0.444 351 V N -0.249 119.551 119.914 -0.190 0.000 2.358 351 V HA -0.193 3.927 4.120 0.000 0.000 0.246 351 V C 3.039 178.848 176.094 -0.476 0.000 1.047 351 V CA 1.779 63.854 62.300 -0.374 0.000 1.035 351 V CB -1.402 30.133 31.823 -0.479 0.000 0.658 351 V HN 0.625 nan 8.190 nan 0.000 0.452 352 A N 0.099 122.737 122.820 -0.304 0.000 1.883 352 A HA -0.190 4.130 4.320 0.000 0.000 0.217 352 A C 2.417 179.970 177.584 -0.052 0.000 1.186 352 A CA 2.352 54.287 52.037 -0.170 0.000 0.624 352 A CB -0.797 18.176 19.000 -0.045 0.000 0.822 352 A HN 0.335 nan 8.150 nan 0.000 0.444 353 V N -0.017 119.880 119.914 -0.028 0.000 2.295 353 V HA -0.271 3.849 4.120 0.000 0.000 0.246 353 V C 2.545 178.606 176.094 -0.056 0.000 1.049 353 V CA 2.312 64.604 62.300 -0.013 0.000 1.024 353 V CB -0.752 31.093 31.823 0.035 0.000 0.648 353 V HN 0.798 nan 8.190 nan 0.000 0.447 354 E N -0.246 119.937 120.200 -0.028 0.000 2.058 354 E HA -0.251 4.099 4.350 0.000 0.000 0.194 354 E C 2.206 178.894 176.600 0.148 0.000 0.997 354 E CA 1.693 58.112 56.400 0.032 0.000 0.801 354 E CB -0.171 29.547 29.700 0.031 0.000 0.746 354 E HN 0.462 nan 8.360 nan 0.000 0.450 355 F N 0.967 120.861 119.950 -0.092 0.000 2.043 355 F HA -0.179 4.348 4.527 -0.000 0.000 0.297 355 F C 2.574 178.306 175.800 -0.113 0.000 1.121 355 F CA 1.187 59.123 58.000 -0.106 0.000 1.199 355 F CB -1.431 37.489 39.000 -0.133 0.000 0.968 355 F HN 0.149 nan 8.300 nan 0.000 0.478 356 A N -0.382 122.451 122.820 0.021 0.000 1.908 356 A HA -0.252 4.068 4.320 0.000 0.000 0.218 356 A C 2.387 179.871 177.584 -0.167 0.000 1.181 356 A CA 2.036 53.969 52.037 -0.174 0.000 0.627 356 A CB -0.843 17.721 19.000 -0.727 0.000 0.818 356 A HN 0.337 nan 8.150 nan 0.000 0.445 357 R N -1.152 119.239 120.500 -0.182 0.000 2.070 357 R HA -0.102 4.238 4.340 0.000 0.000 0.233 357 R C 2.080 178.360 176.300 -0.034 0.000 1.137 357 R CA 1.609 57.642 56.100 -0.112 0.000 0.945 357 R CB -0.456 29.794 30.300 -0.083 0.000 0.845 357 R HN 0.417 nan 8.270 nan 0.000 0.430 358 L N -0.030 121.196 121.223 0.005 0.000 1.989 358 L HA -0.206 4.134 4.340 0.000 0.000 0.211 358 L C 2.018 178.905 176.870 0.028 0.000 1.071 358 L CA 1.832 56.678 54.840 0.010 0.000 0.749 358 L CB -1.028 41.044 42.059 0.022 0.000 0.890 358 L HN 0.253 nan 8.230 nan 0.000 0.431 359 Y N 0.288 120.519 120.300 -0.114 0.000 2.114 359 Y HA -0.327 4.223 4.550 0.000 0.000 0.282 359 Y C 2.381 178.235 175.900 -0.076 0.000 1.165 359 Y CA 1.927 59.952 58.100 -0.125 0.000 1.148 359 Y CB -0.813 37.556 38.460 -0.153 0.000 0.972 359 Y HN 0.276 nan 8.280 nan 0.000 0.504 360 A N -0.995 121.777 122.820 -0.081 0.000 1.902 360 A HA -0.131 4.189 4.320 0.000 0.000 0.217 360 A C 2.425 179.943 177.584 -0.109 0.000 1.181 360 A CA 1.888 53.838 52.037 -0.145 0.000 0.623 360 A CB -1.286 17.683 19.000 -0.052 0.000 0.818 360 A HN 0.326 nan 8.150 nan 0.000 0.443 361 V N 0.154 120.032 119.914 -0.061 0.000 2.295 361 V HA -0.285 3.835 4.120 0.000 0.000 0.246 361 V C 2.560 178.642 176.094 -0.021 0.000 1.049 361 V CA 2.380 64.661 62.300 -0.032 0.000 1.024 361 V CB -0.694 31.107 31.823 -0.036 0.000 0.648 361 V HN 0.832 nan 8.190 nan 0.000 0.447 362 E N -0.256 119.910 120.200 -0.056 0.000 2.118 362 E HA -0.255 4.095 4.350 0.000 0.000 0.195 362 E C 2.126 178.727 176.600 0.002 0.000 0.992 362 E CA 1.338 57.725 56.400 -0.022 0.000 0.804 362 E CB -0.092 29.585 29.700 -0.039 0.000 0.741 362 E HN 0.397 nan 8.360 nan 0.000 0.458 363 L N 1.303 122.437 121.223 -0.148 0.000 2.056 363 L HA -0.114 4.226 4.340 0.000 0.000 0.207 363 L C 2.354 179.228 176.870 0.007 0.000 1.078 363 L CA 1.900 56.654 54.840 -0.144 0.000 0.749 363 L CB -0.632 41.233 42.059 -0.323 0.000 0.901 363 L HN 0.221 nan 8.230 nan 0.000 0.433 364 E N -1.871 118.335 120.200 0.010 0.000 2.208 364 E HA -0.255 4.095 4.350 0.000 0.000 0.193 364 E C 2.124 178.778 176.600 0.090 0.000 0.988 364 E CA 0.642 57.069 56.400 0.046 0.000 0.828 364 E CB 0.066 29.782 29.700 0.027 0.000 0.763 364 E HN 0.547 nan 8.360 nan 0.000 0.478 365 H N -0.835 118.242 119.070 0.012 0.000 2.321 365 H HA -0.191 4.365 4.556 0.000 0.000 0.300 365 H C 1.745 177.091 175.328 0.029 0.000 1.087 365 H CA 2.181 58.238 56.048 0.014 0.000 1.319 365 H CB -0.324 29.446 29.762 0.013 0.000 1.379 365 H HN 0.263 nan 8.280 nan 0.000 0.501 366 Y N 1.106 121.404 120.300 -0.004 0.000 2.145 366 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 366 Y C 2.723 178.577 175.900 -0.077 0.000 1.145 366 Y CA 2.150 60.214 58.100 -0.060 0.000 1.148 366 Y CB -0.234 38.214 38.460 -0.021 0.000 0.981 366 Y HN 0.424 nan 8.280 nan 0.000 0.507 367 E N 0.134 120.414 120.200 0.133 0.000 2.058 367 E HA -0.278 4.072 4.350 0.000 0.000 0.194 367 E C 2.035 178.601 176.600 -0.058 0.000 0.997 367 E CA 1.727 58.166 56.400 0.066 0.000 0.801 367 E CB -0.095 29.660 29.700 0.091 0.000 0.746 367 E HN 0.439 nan 8.360 nan 0.000 0.450 368 K N -0.219 120.132 120.400 -0.083 0.000 2.097 368 K HA -0.122 4.198 4.320 0.000 0.000 0.205 368 K C 2.042 178.540 176.600 -0.170 0.000 1.050 368 K CA 0.741 56.966 56.287 -0.103 0.000 0.938 368 K CB -0.031 32.416 32.500 -0.088 0.000 0.718 368 K HN 0.094 nan 8.250 nan 0.000 0.442 369 L N 1.120 122.177 121.223 -0.278 0.000 2.044 369 L HA -0.110 4.230 4.340 0.000 0.000 0.205 369 L C 1.594 178.287 176.870 -0.296 0.000 1.075 369 L CA 1.859 56.507 54.840 -0.321 0.000 0.747 369 L CB -0.197 41.589 42.059 -0.456 0.000 0.903 369 L HN 0.109 nan 8.230 nan 0.000 0.435 370 E N -1.132 118.837 120.200 -0.385 0.000 2.481 370 E HA 0.217 4.567 4.350 0.000 0.000 0.198 370 E C 1.542 178.048 176.600 -0.157 0.000 1.027 370 E CA 0.677 56.880 56.400 -0.327 0.000 0.900 370 E CB 0.180 29.534 29.700 -0.578 0.000 0.993 370 E HN 0.422 nan 8.360 nan 0.000 0.482 371 G N 1.130 109.862 108.800 -0.114 0.000 2.189 371 G HA2 -0.284 3.676 3.960 0.000 0.000 0.267 371 G HA3 -0.284 3.676 3.960 0.000 0.000 0.267 371 G C 0.265 175.169 174.900 0.006 0.000 0.975 371 G CA 0.731 45.805 45.100 -0.044 0.000 0.644 371 G HN 0.316 nan 8.290 nan 0.000 0.537 372 V N 0.384 120.319 119.914 0.035 0.000 2.971 372 V HA 0.766 4.886 4.120 0.000 0.000 0.309 372 V C -2.385 173.822 176.094 0.188 0.000 1.130 372 V CA -1.784 60.579 62.300 0.104 0.000 0.964 372 V CB 2.428 34.316 31.823 0.109 0.000 1.029 372 V HN 0.031 nan 8.190 nan 0.000 0.427 373 P HA 0.254 nan 4.420 nan 0.000 0.272 373 P C -0.855 176.540 177.300 0.157 0.000 1.230 373 P CA -0.320 62.885 63.100 0.175 0.000 0.788 373 P CB 0.384 32.165 31.700 0.135 0.000 0.949 374 L N 1.631 122.864 121.223 0.017 0.000 2.452 374 L HA 0.199 4.539 4.340 0.000 0.000 0.267 374 L C 0.887 177.719 176.870 -0.063 0.000 1.188 374 L CA 0.514 55.220 54.840 -0.223 0.000 0.821 374 L CB -0.217 41.590 42.059 -0.421 0.000 1.102 374 L HN 0.505 nan 8.230 nan 0.000 0.470 375 T N 0.167 114.683 114.554 -0.063 0.000 2.813 375 T HA 0.035 4.386 4.350 0.000 0.000 0.297 375 T C 1.144 175.853 174.700 0.015 0.000 1.036 375 T CA -0.065 62.056 62.100 0.035 0.000 1.044 375 T CB 0.109 68.989 68.868 0.019 0.000 0.993 375 T HN 0.425 nan 8.240 nan 0.000 0.535 376 F N 1.662 121.591 119.950 -0.036 0.000 2.161 376 F HA 0.022 4.549 4.527 0.000 0.000 0.300 376 F C 2.583 178.325 175.800 -0.098 0.000 1.089 376 F CA 1.596 59.566 58.000 -0.051 0.000 1.282 376 F CB -1.031 37.941 39.000 -0.047 0.000 1.010 376 F HN 0.775 nan 8.300 nan 0.000 0.485 377 A N 0.041 122.785 122.820 -0.127 0.000 1.933 377 A HA -0.067 4.253 4.320 0.000 0.000 0.218 377 A C 2.521 179.903 177.584 -0.338 0.000 1.175 377 A CA 1.664 53.542 52.037 -0.265 0.000 0.628 377 A CB -1.760 17.163 19.000 -0.128 0.000 0.814 377 A HN 0.483 nan 8.150 nan 0.000 0.444 378 G N -0.334 108.315 108.800 -0.252 0.000 2.422 378 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 378 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 378 G C 1.666 176.398 174.900 -0.279 0.000 1.146 378 G CA 1.075 46.021 45.100 -0.257 0.000 0.769 378 G HN 0.583 nan 8.290 nan 0.000 0.547 379 K N -0.071 120.141 120.400 -0.314 0.000 2.057 379 K HA 0.019 4.339 4.320 0.000 0.000 0.207 379 K C 2.420 178.896 176.600 -0.206 0.000 1.049 379 K CA 0.980 57.121 56.287 -0.243 0.000 0.931 379 K CB -0.250 32.075 32.500 -0.293 0.000 0.714 379 K HN 0.325 nan 8.250 nan 0.000 0.440 380 I N 1.379 121.670 120.570 -0.464 0.000 2.127 380 I HA -0.318 3.852 4.170 0.000 0.000 0.241 380 I C 2.288 178.197 176.117 -0.346 0.000 1.075 380 I CA 1.192 62.232 61.300 -0.434 0.000 1.334 380 I CB -0.407 37.106 38.000 -0.811 0.000 1.040 380 I HN 0.215 nan 8.210 nan 0.000 0.405 381 N N 0.946 119.404 118.700 -0.403 0.000 2.104 381 N HA -0.196 4.544 4.740 0.000 0.000 0.190 381 N C 1.960 177.401 175.510 -0.115 0.000 1.024 381 N CA 1.428 54.329 53.050 -0.249 0.000 0.853 381 N CB -0.017 38.355 38.487 -0.191 0.000 1.008 381 N HN 0.076 nan 8.380 nan 0.000 0.424 382 R N -0.055 120.388 120.500 -0.094 0.000 2.081 382 R HA -0.083 4.257 4.340 0.000 0.000 0.235 382 R C 1.929 178.188 176.300 -0.069 0.000 1.131 382 R CA 0.607 56.688 56.100 -0.032 0.000 0.960 382 R CB -1.117 29.200 30.300 0.028 0.000 0.856 382 R HN 0.323 nan 8.270 nan 0.000 0.436 383 L N 0.764 121.900 121.223 -0.144 0.000 2.056 383 L HA -0.007 4.333 4.340 0.000 0.000 0.207 383 L C 2.202 178.826 176.870 -0.411 0.000 1.078 383 L CA 1.892 56.405 54.840 -0.545 0.000 0.749 383 L CB -0.858 40.661 42.059 -0.900 0.000 0.901 383 L HN 0.123 nan 8.230 nan 0.000 0.433 384 A N -0.367 122.413 122.820 -0.066 0.000 1.933 384 A HA -0.191 4.129 4.320 0.000 0.000 0.218 384 A C 2.289 179.890 177.584 0.028 0.000 1.175 384 A CA 2.064 54.197 52.037 0.160 0.000 0.628 384 A CB -0.834 18.389 19.000 0.371 0.000 0.814 384 A HN 0.496 nan 8.150 nan 0.000 0.444 385 I N -1.175 119.378 120.570 -0.028 0.000 2.226 385 I HA -0.286 3.884 4.170 0.000 0.000 0.245 385 I C 2.723 178.776 176.117 -0.107 0.000 1.100 385 I CA 1.728 63.006 61.300 -0.037 0.000 1.374 385 I CB -0.227 37.752 38.000 -0.034 0.000 1.057 385 I HN 0.434 nan 8.210 nan 0.000 0.413 386 M N 0.239 119.701 119.600 -0.229 0.000 2.086 386 M HA -0.209 4.271 4.480 0.000 0.000 0.261 386 M C 2.313 178.375 176.300 -0.396 0.000 1.067 386 M CA 1.800 56.861 55.300 -0.398 0.000 1.116 386 M CB 0.015 32.219 32.600 -0.660 0.000 1.348 386 M HN 0.042 nan 8.290 nan 0.000 0.407 387 V N 0.206 119.921 119.914 -0.332 0.000 2.295 387 V HA -0.281 3.839 4.120 0.000 0.000 0.246 387 V C 2.368 178.485 176.094 0.040 0.000 1.049 387 V CA 2.197 64.453 62.300 -0.074 0.000 1.024 387 V CB -0.903 30.905 31.823 -0.024 0.000 0.648 387 V HN 0.512 nan 8.190 nan 0.000 0.447 388 R N 1.460 121.975 120.500 0.025 0.000 2.103 388 R HA -0.136 4.204 4.340 0.000 0.000 0.242 388 R C 2.188 178.512 176.300 0.040 0.000 1.142 388 R CA 2.082 58.210 56.100 0.047 0.000 0.960 388 R CB -1.339 28.989 30.300 0.047 0.000 0.858 388 R HN 0.450 nan 8.270 nan 0.000 0.439 389 G N -0.587 108.223 108.800 0.016 0.000 2.479 389 G HA2 -0.314 3.646 3.960 0.000 0.000 0.220 389 G HA3 -0.314 3.646 3.960 0.000 0.000 0.220 389 G C 1.261 176.201 174.900 0.066 0.000 1.115 389 G CA 0.948 46.064 45.100 0.027 0.000 0.757 389 G HN 0.515 nan 8.290 nan 0.000 0.560 390 N N -0.403 118.367 118.700 0.116 0.000 2.270 390 N HA 0.100 4.840 4.740 0.000 0.000 0.198 390 N C 1.759 177.327 175.510 0.096 0.000 1.117 390 N CA -0.171 52.971 53.050 0.153 0.000 0.845 390 N CB -0.025 38.666 38.487 0.340 0.000 0.980 390 N HN 0.163 nan 8.380 nan 0.000 0.486 391 L N 0.325 121.592 121.223 0.073 0.000 2.046 391 L HA 0.079 4.419 4.340 0.000 0.000 0.208 391 L C 2.035 178.927 176.870 0.036 0.000 1.077 391 L CA 1.895 56.767 54.840 0.053 0.000 0.747 391 L CB -0.935 41.152 42.059 0.047 0.000 0.896 391 L HN 0.190 nan 8.230 nan 0.000 0.432 392 A N -0.407 122.432 122.820 0.032 0.000 1.902 392 A HA -0.097 4.223 4.320 0.000 0.000 0.217 392 A C 2.462 180.056 177.584 0.017 0.000 1.181 392 A CA 1.820 53.870 52.037 0.022 0.000 0.623 392 A CB -1.218 17.794 19.000 0.020 0.000 0.818 392 A HN 0.579 nan 8.150 nan 0.000 0.443 393 A N -0.179 122.653 122.820 0.020 0.000 1.933 393 A HA 0.163 4.483 4.320 0.000 0.000 0.218 393 A C 2.480 180.064 177.584 0.000 0.000 1.175 393 A CA 2.024 54.066 52.037 0.008 0.000 0.628 393 A CB -0.963 18.041 19.000 0.008 0.000 0.814 393 A HN 1.067 nan 8.150 nan 0.000 0.444 394 A N -0.561 122.265 122.820 0.009 0.000 1.908 394 A HA -0.149 4.171 4.320 0.000 0.000 0.218 394 A C 2.210 179.795 177.584 0.003 0.000 1.181 394 A CA 1.842 53.881 52.037 0.003 0.000 0.627 394 A CB -0.531 18.482 19.000 0.021 0.000 0.818 394 A HN 0.526 nan 8.150 nan 0.000 0.445 395 M N -0.993 118.612 119.600 0.008 0.000 2.374 395 M HA -0.099 4.381 4.480 0.000 0.000 0.264 395 M C 1.356 177.657 176.300 0.002 0.000 1.067 395 M CA 0.902 56.206 55.300 0.006 0.000 1.103 395 M CB 0.022 32.627 32.600 0.009 0.000 1.402 395 M HN 0.284 nan 8.290 nan 0.000 0.444 396 Q N -0.400 119.399 119.800 -0.001 0.000 2.222 396 Q HA 0.193 4.533 4.340 0.000 0.000 0.206 396 Q C 0.927 176.922 176.000 -0.009 0.000 0.877 396 Q CA 0.452 56.253 55.803 -0.004 0.000 0.958 396 Q CB 0.682 29.419 28.738 -0.003 0.000 1.075 396 Q HN 0.673 nan 8.270 nan 0.000 0.483 397 G N 0.591 109.384 108.800 -0.011 0.000 2.157 397 G HA2 -0.225 3.735 3.960 0.000 0.000 0.239 397 G HA3 -0.225 3.735 3.960 0.000 0.000 0.239 397 G C 0.406 175.289 174.900 -0.028 0.000 0.982 397 G CA -0.067 45.023 45.100 -0.016 0.000 0.650 397 G HN 0.399 nan 8.290 nan 0.000 0.527 398 L N 0.561 121.764 121.223 -0.033 0.000 2.984 398 L HA 0.433 4.773 4.340 0.000 0.000 0.246 398 L C 0.972 177.795 176.870 -0.079 0.000 1.268 398 L CA -0.668 54.137 54.840 -0.058 0.000 1.054 398 L CB 0.313 42.338 42.059 -0.056 0.000 1.393 398 L HN 0.294 nan 8.230 nan 0.000 0.532 399 L N 1.752 122.941 121.223 -0.056 0.000 2.462 399 L HA 0.417 4.757 4.340 0.000 0.000 0.272 399 L C 0.185 177.000 176.870 -0.090 0.000 1.166 399 L CA 0.410 55.220 54.840 -0.051 0.000 0.880 399 L CB 0.658 42.706 42.059 -0.017 0.000 1.142 399 L HN 0.143 nan 8.230 nan 0.000 0.473 400 A N 6.723 129.473 122.820 -0.117 0.000 2.359 400 A HA 0.703 5.023 4.320 0.000 0.000 0.303 400 A C -1.247 176.338 177.584 0.001 0.000 1.066 400 A CA -0.561 51.387 52.037 -0.147 0.000 0.730 400 A CB 0.872 19.613 19.000 -0.432 0.000 1.211 400 A HN 0.708 nan 8.150 nan 0.000 0.439 401 L N 4.744 125.985 121.223 0.030 0.000 2.333 401 L HA 0.568 4.908 4.340 0.000 0.000 0.280 401 L C -2.246 174.666 176.870 0.071 0.000 1.004 401 L CA -1.857 53.030 54.840 0.078 0.000 0.820 401 L CB 2.848 44.959 42.059 0.087 0.000 1.247 401 L HN 0.548 nan 8.230 nan 0.000 0.416 402 P HA 0.445 nan 4.420 nan 0.000 0.285 402 P C -1.585 175.780 177.300 0.108 0.000 1.285 402 P CA -0.743 62.349 63.100 -0.013 0.000 0.854 402 P CB 2.784 34.336 31.700 -0.248 0.000 1.180 403 L N 1.216 122.522 121.223 0.138 0.000 2.436 403 L HA 0.567 4.907 4.340 0.000 0.000 0.268 403 L C -1.555 175.453 176.870 0.230 0.000 0.974 403 L CA -0.910 54.074 54.840 0.239 0.000 0.826 403 L CB 1.550 43.720 42.059 0.184 0.000 1.291 403 L HN 0.172 nan 8.230 nan 0.000 0.406 404 L N 4.768 126.190 121.223 0.332 0.000 2.346 404 L HA 0.976 5.316 4.340 0.000 0.000 0.276 404 L C -0.812 176.247 176.870 0.315 0.000 1.006 404 L CA -0.079 54.951 54.840 0.316 0.000 0.817 404 L CB 1.652 43.944 42.059 0.390 0.000 1.272 404 L HN 0.808 nan 8.230 nan 0.000 0.421 405 A N 2.904 125.903 122.820 0.298 0.000 2.414 405 A HA 0.975 5.295 4.320 0.000 0.000 0.306 405 A C -0.498 177.256 177.584 0.285 0.000 1.054 405 A CA 0.135 52.327 52.037 0.258 0.000 0.724 405 A CB 1.573 20.693 19.000 0.200 0.000 1.267 405 A HN 1.051 nan 8.150 nan 0.000 0.418 406 G N -0.720 108.196 108.800 0.192 0.000 2.608 406 G HA2 0.519 4.479 3.960 0.000 0.000 0.291 406 G HA3 0.519 4.479 3.960 0.000 0.000 0.291 406 G C -2.193 172.704 174.900 -0.005 0.000 1.425 406 G CA -0.432 44.769 45.100 0.169 0.000 0.787 406 G HN 1.113 nan 8.290 nan 0.000 0.484 407 Y N 1.052 121.320 120.300 -0.053 0.000 2.326 407 Y HA 0.522 5.072 4.550 0.000 0.000 0.331 407 Y C -0.789 174.966 175.900 -0.242 0.000 0.962 407 Y CA -0.908 57.120 58.100 -0.121 0.000 1.167 407 Y CB 1.936 40.431 38.460 0.060 0.000 1.148 407 Y HN 0.443 nan 8.280 nan 0.000 0.463 408 D N 6.671 126.676 120.400 -0.658 0.000 2.352 408 D HA 0.073 4.713 4.640 0.000 0.000 0.245 408 D C 1.279 177.279 176.300 -0.500 0.000 1.224 408 D CA -0.058 53.642 54.000 -0.499 0.000 0.879 408 D CB 0.546 41.066 40.800 -0.468 0.000 1.057 408 D HN 0.737 nan 8.370 nan 0.000 0.491 409 I N 1.046 121.354 120.570 -0.437 0.000 2.614 409 I HA -0.124 4.046 4.170 0.000 0.000 0.258 409 I C 0.737 176.622 176.117 -0.387 0.000 1.189 409 I CA 0.977 62.011 61.300 -0.444 0.000 1.462 409 I CB -0.375 37.222 38.000 -0.672 0.000 1.092 409 I HN 0.319 nan 8.210 nan 0.000 0.442 410 H N 1.340 120.328 119.070 -0.137 0.000 2.517 410 H HA 0.534 5.090 4.556 0.000 0.000 0.282 410 H C 1.052 176.317 175.328 -0.105 0.000 1.023 410 H CA -0.166 55.827 56.048 -0.091 0.000 1.169 410 H CB 0.252 29.981 29.762 -0.055 0.000 1.454 410 H HN 0.422 nan 8.280 nan 0.000 0.556 411 A N 0.688 123.455 122.820 -0.090 0.000 2.407 411 A HA 0.114 4.434 4.320 0.000 0.000 0.248 411 A C 1.457 178.997 177.584 -0.073 0.000 1.082 411 A CA 0.028 51.995 52.037 -0.116 0.000 0.785 411 A CB 0.389 19.246 19.000 -0.239 0.000 1.020 411 A HN 0.479 nan 8.150 nan 0.000 0.489 412 S N 0.838 116.505 115.700 -0.054 0.000 2.368 412 S HA -0.101 4.369 4.470 0.000 0.000 0.225 412 S C 0.519 175.097 174.600 -0.037 0.000 1.030 412 S CA 1.429 59.609 58.200 -0.033 0.000 0.999 412 S CB -0.273 62.911 63.200 -0.027 0.000 0.844 412 S HN 0.848 nan 8.310 nan 0.000 0.459 413 D N 1.511 121.877 120.400 -0.057 0.000 2.425 413 D HA 0.394 5.034 4.640 0.000 0.000 0.240 413 D C -2.107 174.149 176.300 -0.074 0.000 1.080 413 D CA -2.636 51.336 54.000 -0.048 0.000 0.836 413 D CB 1.778 42.554 40.800 -0.039 0.000 1.125 413 D HN -0.163 nan 8.370 nan 0.000 0.525 414 P HA -0.114 nan 4.420 nan 0.000 0.217 414 P C 1.174 178.484 177.300 0.016 0.000 1.150 414 P CA 0.854 63.954 63.100 -0.000 0.000 0.832 414 P CB 0.381 32.131 31.700 0.083 0.000 0.787 415 Q N -0.854 118.954 119.800 0.013 0.000 2.364 415 Q HA -0.020 4.320 4.340 0.000 0.000 0.207 415 Q C 1.787 177.767 176.000 -0.033 0.000 0.970 415 Q CA 1.022 56.834 55.803 0.015 0.000 0.888 415 Q CB -0.590 28.160 28.738 0.020 0.000 0.951 415 Q HN 0.181 nan 8.270 nan 0.000 0.469 416 S N -0.410 115.249 115.700 -0.069 0.000 2.540 416 S HA 0.235 4.705 4.470 0.000 0.000 0.218 416 S C 1.452 175.935 174.600 -0.194 0.000 0.977 416 S CA 0.279 58.419 58.200 -0.100 0.000 0.918 416 S CB 0.290 63.446 63.200 -0.074 0.000 0.806 416 S HN 0.378 nan 8.310 nan 0.000 0.496 417 A N 1.093 123.723 122.820 -0.316 0.000 2.172 417 A HA 0.306 4.626 4.320 0.000 0.000 0.216 417 A C 1.331 178.552 177.584 -0.604 0.000 1.154 417 A CA 0.550 52.230 52.037 -0.595 0.000 0.701 417 A CB -0.690 17.649 19.000 -1.101 0.000 0.789 417 A HN 0.474 nan 8.150 nan 0.000 0.465 418 G N 0.157 108.743 108.800 -0.356 0.000 2.398 418 G HA2 0.438 4.398 3.960 0.000 0.000 0.246 418 G HA3 0.438 4.398 3.960 0.000 0.000 0.246 418 G C -0.076 174.681 174.900 -0.237 0.000 1.289 418 G CA -0.419 44.544 45.100 -0.229 0.000 0.869 418 G HN 0.282 nan 8.290 nan 0.000 0.543 419 R N 1.337 121.684 120.500 -0.255 0.000 2.686 419 R HA 0.522 4.862 4.340 0.000 0.000 0.286 419 R C -0.852 175.440 176.300 -0.013 0.000 0.969 419 R CA -0.773 55.188 56.100 -0.232 0.000 0.898 419 R CB 2.284 32.182 30.300 -0.670 0.000 1.183 419 R HN 0.467 nan 8.270 nan 0.000 0.456 420 I N 2.018 122.625 120.570 0.062 0.000 2.478 420 I HA 0.376 4.546 4.170 0.000 0.000 0.287 420 I C -0.711 175.492 176.117 0.143 0.000 1.042 420 I CA -1.023 60.350 61.300 0.122 0.000 1.067 420 I CB 2.414 40.456 38.000 0.071 0.000 1.233 420 I HN 0.093 nan 8.210 nan 0.000 0.431 421 V N 4.465 124.495 119.914 0.193 0.000 2.531 421 V HA 0.487 4.607 4.120 0.000 0.000 0.301 421 V C 0.007 176.146 176.094 0.076 0.000 1.034 421 V CA -0.575 61.783 62.300 0.096 0.000 0.865 421 V CB 1.923 33.788 31.823 0.070 0.000 0.995 421 V HN 0.851 nan 8.190 nan 0.000 0.424 422 S N 3.794 119.460 115.700 -0.057 0.000 2.638 422 S HA 0.893 5.363 4.470 0.000 0.000 0.298 422 S C -1.041 173.460 174.600 -0.166 0.000 1.111 422 S CA -0.575 57.655 58.200 0.049 0.000 1.027 422 S CB 1.641 64.870 63.200 0.047 0.000 1.064 422 S HN 0.375 nan 8.310 nan 0.000 0.525 423 F N 0.558 120.558 119.950 0.083 0.000 2.578 423 F HA 0.451 4.978 4.527 -0.000 0.000 0.311 423 F C -0.136 175.698 175.800 0.056 0.000 1.094 423 F CA -0.852 57.200 58.000 0.087 0.000 0.923 423 F CB 1.919 40.964 39.000 0.076 0.000 1.230 423 F HN 0.763 nan 8.300 nan 0.000 0.450 424 D N 1.064 121.590 120.400 0.209 0.000 2.440 424 D HA 0.478 5.118 4.640 0.000 0.000 0.258 424 D C 0.855 177.238 176.300 0.139 0.000 1.092 424 D CA -0.598 53.478 54.000 0.127 0.000 1.016 424 D CB 0.962 41.794 40.800 0.055 0.000 1.141 424 D HN 0.533 nan 8.370 nan 0.000 0.552 425 A N -0.133 122.742 122.820 0.092 0.000 2.076 425 A HA 0.070 4.390 4.320 0.000 0.000 0.220 425 A C 1.940 179.575 177.584 0.084 0.000 1.160 425 A CA 1.864 53.952 52.037 0.084 0.000 0.653 425 A CB -1.110 17.923 19.000 0.055 0.000 0.801 425 A HN 0.695 nan 8.150 nan 0.000 0.455 426 A N -2.197 120.669 122.820 0.076 0.000 2.275 426 A HA 0.444 4.764 4.320 0.000 0.000 0.212 426 A C 1.706 179.347 177.584 0.094 0.000 1.201 426 A CA 1.071 53.148 52.037 0.067 0.000 0.843 426 A CB -0.708 18.315 19.000 0.039 0.000 0.873 426 A HN 1.803 nan 8.150 nan 0.000 0.492 427 G N -1.563 107.325 108.800 0.146 0.000 2.175 427 G HA2 -0.066 3.894 3.960 0.000 0.000 0.244 427 G HA3 -0.066 3.894 3.960 0.000 0.000 0.244 427 G C 0.742 175.808 174.900 0.277 0.000 0.982 427 G CA 0.112 45.347 45.100 0.226 0.000 0.641 427 G HN 1.452 nan 8.290 nan 0.000 0.527 428 G N 0.919 109.798 108.800 0.131 0.000 2.313 428 G HA2 0.432 4.392 3.960 0.000 0.000 0.250 428 G HA3 0.432 4.392 3.960 0.000 0.000 0.250 428 G C 0.646 175.531 174.900 -0.025 0.000 1.281 428 G CA 0.433 45.521 45.100 -0.020 0.000 0.917 428 G HN 0.947 nan 8.290 nan 0.000 0.501 429 W N 1.888 123.070 121.300 -0.196 0.000 2.655 429 W HA 0.695 5.355 4.660 -0.000 0.000 0.358 429 W C -0.859 175.457 176.519 -0.338 0.000 1.100 429 W CA -1.685 55.353 57.345 -0.511 0.000 1.195 429 W CB 1.406 30.416 29.460 -0.750 0.000 1.403 429 W HN 0.445 nan 8.180 nan 0.000 0.589 430 N N 0.906 119.537 118.700 -0.116 0.000 2.503 430 N HA 0.331 5.071 4.740 0.000 0.000 0.287 430 N C -1.878 173.657 175.510 0.042 0.000 1.096 430 N CA -0.479 52.520 53.050 -0.084 0.000 0.936 430 N CB 1.689 40.091 38.487 -0.143 0.000 1.570 430 N HN 0.453 nan 8.380 nan 0.000 0.504 431 I N 1.958 122.615 120.570 0.145 0.000 2.363 431 I HA 0.123 4.293 4.170 0.000 0.000 0.292 431 I C 0.487 176.624 176.117 0.033 0.000 1.075 431 I CA -0.407 60.971 61.300 0.130 0.000 1.333 431 I CB 0.582 38.697 38.000 0.190 0.000 1.415 431 I HN 0.552 nan 8.210 nan 0.000 0.502 432 E N 6.220 126.422 120.200 0.003 0.000 2.376 432 E HA -0.015 4.335 4.350 0.000 0.000 0.266 432 E C 0.341 176.901 176.600 -0.066 0.000 1.009 432 E CA 0.500 56.865 56.400 -0.058 0.000 0.902 432 E CB 0.644 30.294 29.700 -0.084 0.000 0.972 432 E HN 0.356 nan 8.360 nan 0.000 0.439 433 E N 3.470 123.617 120.200 -0.090 0.000 2.489 433 E HA 0.038 4.388 4.350 0.000 0.000 0.204 433 E C 0.086 176.625 176.600 -0.102 0.000 1.006 433 E CA 0.194 56.550 56.400 -0.073 0.000 0.936 433 E CB 0.448 30.117 29.700 -0.052 0.000 1.002 433 E HN 0.622 nan 8.360 nan 0.000 0.488 434 E N 0.045 120.129 120.200 -0.194 0.000 2.437 434 E HA 0.159 4.509 4.350 0.000 0.000 0.189 434 E C 0.806 177.171 176.600 -0.392 0.000 1.054 434 E CA 0.289 56.533 56.400 -0.260 0.000 0.874 434 E CB 0.468 29.963 29.700 -0.341 0.000 1.011 434 E HN 0.300 nan 8.360 nan 0.000 0.474 435 G N 1.173 109.798 108.800 -0.292 0.000 2.284 435 G HA2 -0.300 3.660 3.960 0.000 0.000 0.230 435 G HA3 -0.300 3.660 3.960 0.000 0.000 0.230 435 G C -0.077 174.635 174.900 -0.312 0.000 1.021 435 G CA 0.545 45.468 45.100 -0.296 0.000 0.619 435 G HN 0.351 nan 8.290 nan 0.000 0.510 436 Y N -1.656 118.438 120.300 -0.344 0.000 2.638 436 Y HA 0.876 5.426 4.550 0.000 0.000 0.335 436 Y C -0.658 175.183 175.900 -0.098 0.000 1.155 436 Y CA -1.135 56.844 58.100 -0.202 0.000 1.046 436 Y CB 1.087 39.386 38.460 -0.268 0.000 1.303 436 Y HN 0.481 nan 8.280 nan 0.000 0.460 437 Q N 1.297 121.194 119.800 0.161 0.000 2.633 437 Q HA 0.864 5.204 4.340 0.000 0.000 0.289 437 Q C -2.076 174.017 176.000 0.154 0.000 0.940 437 Q CA -0.132 55.736 55.803 0.108 0.000 0.785 437 Q CB 2.486 31.246 28.738 0.037 0.000 1.467 437 Q HN 1.396 nan 8.270 nan 0.000 0.401 438 A N 0.721 123.616 122.820 0.126 0.000 2.606 438 A HA 0.888 5.208 4.320 0.000 0.000 0.293 438 A C -1.690 175.950 177.584 0.095 0.000 1.082 438 A CA -0.237 51.869 52.037 0.116 0.000 0.685 438 A CB 1.870 20.939 19.000 0.114 0.000 1.284 438 A HN 0.819 nan 8.150 nan 0.000 0.408 439 V N 0.039 120.008 119.914 0.093 0.000 3.049 439 V HA 0.910 5.030 4.120 0.000 0.000 0.309 439 V C 0.207 176.343 176.094 0.070 0.000 1.148 439 V CA 1.084 63.434 62.300 0.082 0.000 0.990 439 V CB 1.919 33.803 31.823 0.102 0.000 1.039 439 V HN 2.864 nan 8.190 nan 0.000 0.430 440 G N 3.098 111.931 108.800 0.055 0.000 2.408 440 G HA2 0.017 3.977 3.960 0.000 0.000 0.682 440 G HA3 0.017 3.977 3.960 0.000 0.000 0.682 440 G C 0.511 175.435 174.900 0.040 0.000 1.303 440 G CA 0.339 45.468 45.100 0.048 0.000 0.966 440 G HN 1.965 nan 8.290 nan 0.000 0.560 441 S N -1.239 114.487 115.700 0.044 0.000 2.500 441 S HA 0.199 4.669 4.470 0.000 0.000 0.239 441 S C 1.919 176.572 174.600 0.089 0.000 0.989 441 S CA 1.837 60.067 58.200 0.050 0.000 0.951 441 S CB 0.167 63.400 63.200 0.054 0.000 0.759 441 S HN 2.103 nan 8.310 nan 0.000 0.523 442 G N 1.079 109.947 108.800 0.114 0.000 3.453 442 G HA2 0.255 4.215 3.960 0.000 0.000 0.263 442 G HA3 0.255 4.215 3.960 0.000 0.000 0.263 442 G C 1.161 176.144 174.900 0.139 0.000 1.060 442 G CA 0.287 45.519 45.100 0.220 0.000 0.793 442 G HN 0.600 nan 8.290 nan 0.000 0.532 443 S N 0.422 116.150 115.700 0.047 0.000 2.399 443 S HA -0.062 4.408 4.470 0.000 0.000 0.231 443 S C 2.149 176.740 174.600 -0.016 0.000 1.022 443 S CA 0.618 58.839 58.200 0.035 0.000 0.983 443 S CB -0.186 63.034 63.200 0.034 0.000 0.803 443 S HN 0.069 nan 8.310 nan 0.000 0.480 444 L N 0.571 121.700 121.223 -0.157 0.000 2.093 444 L HA 0.195 4.535 4.340 0.000 0.000 0.208 444 L C 2.249 179.010 176.870 -0.183 0.000 1.085 444 L CA 1.240 55.943 54.840 -0.228 0.000 0.755 444 L CB -1.592 40.232 42.059 -0.392 0.000 0.904 444 L HN 0.265 nan 8.230 nan 0.000 0.435 445 F N -0.317 119.650 119.950 0.029 0.000 2.146 445 F HA -0.114 4.413 4.527 0.000 0.000 0.298 445 F C 2.490 178.305 175.800 0.025 0.000 1.096 445 F CA 0.972 58.985 58.000 0.023 0.000 1.275 445 F CB -1.372 37.636 39.000 0.012 0.000 1.008 445 F HN 0.059 nan 8.300 nan 0.000 0.480 446 A N -0.081 122.861 122.820 0.204 0.000 1.933 446 A HA -0.180 4.140 4.320 0.000 0.000 0.218 446 A C 2.256 179.882 177.584 0.069 0.000 1.175 446 A CA 1.549 53.661 52.037 0.125 0.000 0.628 446 A CB -0.616 18.452 19.000 0.114 0.000 0.814 446 A HN 0.316 nan 8.150 nan 0.000 0.444 447 K N -0.292 120.159 120.400 0.085 0.000 2.097 447 K HA -0.038 4.282 4.320 0.000 0.000 0.205 447 K C 2.232 178.873 176.600 0.069 0.000 1.050 447 K CA 1.331 57.687 56.287 0.113 0.000 0.938 447 K CB -0.128 32.473 32.500 0.167 0.000 0.718 447 K HN 0.409 nan 8.250 nan 0.000 0.442 448 S N 0.301 116.043 115.700 0.070 0.000 2.423 448 S HA -0.104 4.366 4.470 0.000 0.000 0.231 448 S C 1.921 176.546 174.600 0.042 0.000 1.014 448 S CA 1.141 59.382 58.200 0.068 0.000 0.965 448 S CB -0.036 63.217 63.200 0.088 0.000 0.785 448 S HN 0.301 nan 8.310 nan 0.000 0.495 449 S N 1.268 116.988 115.700 0.033 0.000 2.362 449 S HA 0.082 4.552 4.470 0.000 0.000 0.221 449 S C 1.896 176.455 174.600 -0.069 0.000 1.032 449 S CA 0.706 58.915 58.200 0.015 0.000 0.973 449 S CB -0.275 62.956 63.200 0.050 0.000 0.849 449 S HN 0.427 nan 8.310 nan 0.000 0.465 450 M N 1.186 120.672 119.600 -0.189 0.000 2.213 450 M HA -0.075 4.405 4.480 0.000 0.000 0.263 450 M C 2.315 178.316 176.300 -0.499 0.000 1.062 450 M CA 1.359 56.404 55.300 -0.425 0.000 1.105 450 M CB -0.379 31.735 32.600 -0.810 0.000 1.385 450 M HN 0.330 nan 8.290 nan 0.000 0.417 451 K N 0.730 120.921 120.400 -0.348 0.000 2.074 451 K HA -0.184 4.136 4.320 0.000 0.000 0.209 451 K C 1.734 178.356 176.600 0.036 0.000 1.048 451 K CA 1.294 57.562 56.287 -0.030 0.000 0.926 451 K CB 0.140 32.706 32.500 0.109 0.000 0.713 451 K HN 0.136 nan 8.250 nan 0.000 0.444 452 K N 0.230 120.636 120.400 0.011 0.000 2.365 452 K HA 0.030 4.350 4.320 0.000 0.000 0.197 452 K C 1.790 178.407 176.600 0.030 0.000 1.042 452 K CA 0.567 56.874 56.287 0.033 0.000 0.987 452 K CB 0.339 32.856 32.500 0.029 0.000 0.779 452 K HN 0.277 nan 8.250 nan 0.000 0.484 453 L N -1.080 120.151 121.223 0.013 0.000 2.609 453 L HA 0.083 4.423 4.340 0.000 0.000 0.230 453 L C 1.924 178.829 176.870 0.058 0.000 1.087 453 L CA -0.030 54.823 54.840 0.022 0.000 0.874 453 L CB -0.193 41.869 42.059 0.005 0.000 1.114 453 L HN -0.043 nan 8.230 nan 0.000 0.488 454 Y N 1.943 122.199 120.300 -0.072 0.000 2.193 454 Y HA -0.321 4.229 4.550 0.000 0.000 0.285 454 Y C 2.817 178.741 175.900 0.039 0.000 1.166 454 Y CA 1.465 59.558 58.100 -0.012 0.000 1.181 454 Y CB -0.277 38.210 38.460 0.045 0.000 0.976 454 Y HN 0.277 nan 8.280 nan 0.000 0.520 455 S N -0.843 114.844 115.700 -0.023 0.000 2.500 455 S HA -0.214 4.256 4.470 0.000 0.000 0.239 455 S C 1.572 176.103 174.600 -0.114 0.000 0.989 455 S CA 1.229 59.376 58.200 -0.089 0.000 0.951 455 S CB -0.475 62.723 63.200 -0.004 0.000 0.759 455 S HN 0.665 nan 8.310 nan 0.000 0.523 456 Q N 0.661 120.405 119.800 -0.092 0.000 2.432 456 Q HA 0.180 4.520 4.340 0.000 0.000 0.205 456 Q C -0.183 175.755 176.000 -0.103 0.000 0.945 456 Q CA 0.194 55.953 55.803 -0.075 0.000 0.924 456 Q CB 0.031 28.744 28.738 -0.042 0.000 1.016 456 Q HN 0.421 nan 8.270 nan 0.000 0.503 457 V N 2.071 121.875 119.914 -0.183 0.000 2.439 457 V HA 0.010 4.130 4.120 0.000 0.000 0.271 457 V C 1.049 177.065 176.094 -0.131 0.000 1.040 457 V CA 0.995 63.201 62.300 -0.157 0.000 1.002 457 V CB 0.786 32.487 31.823 -0.203 0.000 1.000 457 V HN 0.373 nan 8.190 nan 0.000 0.477 458 T N -0.385 114.135 114.554 -0.056 0.000 3.041 458 T HA 0.322 4.672 4.350 0.000 0.000 0.276 458 T C -0.048 174.668 174.700 0.027 0.000 0.948 458 T CA 0.323 62.411 62.100 -0.019 0.000 0.885 458 T CB 0.129 68.980 68.868 -0.029 0.000 1.175 458 T HN 0.761 nan 8.240 nan 0.000 0.529 459 D N -1.432 118.967 120.400 -0.002 0.000 2.792 459 D HA 0.468 5.108 4.640 0.000 0.000 0.335 459 D C 1.316 177.379 176.300 -0.395 0.000 1.353 459 D CA -0.335 53.632 54.000 -0.055 0.000 0.839 459 D CB 0.253 41.018 40.800 -0.058 0.000 1.396 459 D HN -0.058 nan 8.370 nan 0.000 0.479 460 G N -0.432 107.957 108.800 -0.684 0.000 2.459 460 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 460 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 460 G C 1.079 175.726 174.900 -0.422 0.000 1.183 460 G CA 1.478 46.016 45.100 -0.937 0.000 0.776 460 G HN 0.629 nan 8.290 nan 0.000 0.552 461 D N 0.466 120.719 120.400 -0.245 0.000 2.104 461 D HA -0.145 4.495 4.640 0.000 0.000 0.194 461 D C 2.901 179.128 176.300 -0.122 0.000 0.994 461 D CA 1.830 55.741 54.000 -0.149 0.000 0.830 461 D CB -0.148 40.589 40.800 -0.105 0.000 0.959 461 D HN 0.385 nan 8.370 nan 0.000 0.452 462 S N -1.131 114.498 115.700 -0.118 0.000 2.406 462 S HA -0.002 4.468 4.470 0.000 0.000 0.228 462 S C 2.276 176.842 174.600 -0.056 0.000 1.020 462 S CA 0.936 59.090 58.200 -0.077 0.000 0.965 462 S CB -0.791 62.370 63.200 -0.066 0.000 0.798 462 S HN 0.287 nan 8.310 nan 0.000 0.488 463 G N 2.101 110.851 108.800 -0.084 0.000 2.418 463 G HA2 -0.113 3.847 3.960 0.000 0.000 0.217 463 G HA3 -0.113 3.847 3.960 0.000 0.000 0.217 463 G C 1.364 176.276 174.900 0.020 0.000 1.158 463 G CA 0.991 46.098 45.100 0.012 0.000 0.771 463 G HN 0.458 nan 8.290 nan 0.000 0.545 464 L N 0.709 121.904 121.223 -0.048 0.000 2.046 464 L HA 0.064 4.404 4.340 0.000 0.000 0.208 464 L C 2.684 179.551 176.870 -0.005 0.000 1.077 464 L CA 2.179 57.008 54.840 -0.019 0.000 0.747 464 L CB -0.656 41.370 42.059 -0.054 0.000 0.896 464 L HN 0.239 nan 8.230 nan 0.000 0.432 465 R N -0.994 119.491 120.500 -0.026 0.000 2.081 465 R HA -0.127 4.213 4.340 0.000 0.000 0.235 465 R C 2.051 178.352 176.300 0.001 0.000 1.131 465 R CA 1.877 57.964 56.100 -0.021 0.000 0.960 465 R CB -0.281 29.997 30.300 -0.038 0.000 0.856 465 R HN 0.372 nan 8.270 nan 0.000 0.436 466 V N 1.036 120.959 119.914 0.016 0.000 2.427 466 V HA -0.191 3.929 4.120 0.000 0.000 0.248 466 V C 2.488 178.613 176.094 0.051 0.000 1.051 466 V CA 1.752 64.073 62.300 0.034 0.000 1.048 466 V CB -0.581 31.277 31.823 0.059 0.000 0.666 466 V HN 0.516 nan 8.190 nan 0.000 0.456 467 A N -0.109 122.751 122.820 0.067 0.000 1.877 467 A HA -0.163 4.157 4.320 0.000 0.000 0.216 467 A C 2.389 180.020 177.584 0.078 0.000 1.186 467 A CA 2.112 54.197 52.037 0.080 0.000 0.620 467 A CB -0.698 18.356 19.000 0.091 0.000 0.822 467 A HN 0.330 nan 8.150 nan 0.000 0.443 468 V N -0.042 119.912 119.914 0.067 0.000 2.407 468 V HA -0.254 3.866 4.120 0.000 0.000 0.248 468 V C 2.496 178.654 176.094 0.107 0.000 1.055 468 V CA 2.306 64.656 62.300 0.083 0.000 1.049 468 V CB -0.672 31.185 31.823 0.056 0.000 0.662 468 V HN 0.777 nan 8.190 nan 0.000 0.455 469 E N 0.065 120.307 120.200 0.071 0.000 2.150 469 E HA -0.169 4.181 4.350 0.000 0.000 0.193 469 E C 2.216 178.897 176.600 0.135 0.000 0.985 469 E CA 1.100 57.550 56.400 0.084 0.000 0.814 469 E CB -0.177 29.537 29.700 0.024 0.000 0.752 469 E HN 0.583 nan 8.360 nan 0.000 0.466 470 A N 0.888 123.766 122.820 0.097 0.000 1.898 470 A HA -0.133 4.187 4.320 0.000 0.000 0.216 470 A C 2.148 179.801 177.584 0.115 0.000 1.181 470 A CA 0.960 53.050 52.037 0.089 0.000 0.620 470 A CB -0.588 18.445 19.000 0.054 0.000 0.819 470 A HN 0.296 nan 8.150 nan 0.000 0.442 471 L N -2.188 119.108 121.223 0.121 0.000 2.083 471 L HA -0.198 4.142 4.340 0.000 0.000 0.209 471 L C 2.584 179.523 176.870 0.115 0.000 1.083 471 L CA 1.774 56.681 54.840 0.112 0.000 0.752 471 L CB -0.639 41.487 42.059 0.111 0.000 0.899 471 L HN 0.593 nan 8.230 nan 0.000 0.433 472 Y N 1.085 121.407 120.300 0.036 0.000 2.128 472 Y HA -0.316 4.234 4.550 0.000 0.000 0.284 472 Y C 2.415 178.319 175.900 0.006 0.000 1.154 472 Y CA 1.849 59.963 58.100 0.023 0.000 1.149 472 Y CB -0.153 38.322 38.460 0.025 0.000 0.976 472 Y HN 0.212 nan 8.280 nan 0.000 0.505 473 D N -0.130 120.355 120.400 0.142 0.000 2.144 473 D HA -0.175 4.465 4.640 0.000 0.000 0.199 473 D C 2.242 178.514 176.300 -0.047 0.000 0.984 473 D CA 1.318 55.347 54.000 0.047 0.000 0.834 473 D CB -0.383 40.480 40.800 0.106 0.000 0.955 473 D HN 0.499 nan 8.370 nan 0.000 0.465 474 A N 1.187 124.021 122.820 0.022 0.000 1.877 474 A HA -0.081 4.239 4.320 0.000 0.000 0.216 474 A C 2.340 179.883 177.584 -0.068 0.000 1.186 474 A CA 2.233 54.304 52.037 0.057 0.000 0.620 474 A CB -0.636 18.433 19.000 0.114 0.000 0.822 474 A HN 0.243 nan 8.150 nan 0.000 0.443 475 A N -0.422 122.328 122.820 -0.116 0.000 1.930 475 A HA -0.155 4.165 4.320 0.000 0.000 0.217 475 A C 1.838 179.271 177.584 -0.252 0.000 1.175 475 A CA 2.004 53.940 52.037 -0.169 0.000 0.627 475 A CB -0.649 18.241 19.000 -0.183 0.000 0.815 475 A HN 0.472 nan 8.150 nan 0.000 0.443 476 D N -0.005 120.194 120.400 -0.336 0.000 2.149 476 D HA -0.135 4.505 4.640 0.000 0.000 0.198 476 D C 1.059 177.174 176.300 -0.308 0.000 0.990 476 D CA 1.572 55.379 54.000 -0.322 0.000 0.839 476 D CB -0.057 40.559 40.800 -0.307 0.000 0.948 476 D HN 0.475 nan 8.370 nan 0.000 0.460 477 D N -1.000 119.134 120.400 -0.442 0.000 2.392 477 D HA 0.011 4.651 4.640 0.000 0.000 0.206 477 D C -0.180 175.798 176.300 -0.537 0.000 1.046 477 D CA 0.162 53.750 54.000 -0.687 0.000 0.865 477 D CB 0.362 40.256 40.800 -1.511 0.000 0.969 477 D HN 0.215 nan 8.370 nan 0.000 0.509 478 D N 0.167 120.392 120.400 -0.291 0.000 2.453 478 D HA 0.069 4.709 4.640 0.000 0.000 0.238 478 D C 1.246 177.520 176.300 -0.043 0.000 1.088 478 D CA -0.400 53.575 54.000 -0.042 0.000 0.854 478 D CB 1.327 42.217 40.800 0.151 0.000 1.076 478 D HN -0.201 nan 8.370 nan 0.000 0.533 479 S N 2.575 118.253 115.700 -0.036 0.000 2.465 479 S HA -0.176 4.294 4.470 0.000 0.000 0.241 479 S C 1.785 176.373 174.600 -0.021 0.000 1.000 479 S CA 0.732 58.910 58.200 -0.037 0.000 0.964 479 S CB -0.163 63.020 63.200 -0.029 0.000 0.763 479 S HN 0.452 nan 8.310 nan 0.000 0.512 480 A N 0.586 123.407 122.820 0.002 0.000 2.238 480 A HA 0.339 4.659 4.320 0.000 0.000 0.208 480 A C 0.909 178.497 177.584 0.006 0.000 1.177 480 A CA 0.266 52.307 52.037 0.007 0.000 0.804 480 A CB -0.243 18.769 19.000 0.020 0.000 0.823 480 A HN 0.450 nan 8.150 nan 0.000 0.482 481 T N 0.254 114.808 114.554 -0.001 0.000 2.823 481 T HA 0.531 4.881 4.350 0.000 0.000 0.279 481 T C 0.271 174.952 174.700 -0.032 0.000 0.998 481 T CA -0.012 62.086 62.100 -0.002 0.000 0.994 481 T CB 1.588 70.466 68.868 0.016 0.000 0.960 481 T HN 0.303 nan 8.240 nan 0.000 0.448 482 G N 1.435 110.218 108.800 -0.029 0.000 2.325 482 G HA2 0.552 4.512 3.960 0.000 0.000 0.298 482 G HA3 0.552 4.512 3.960 0.000 0.000 0.298 482 G C 0.441 175.308 174.900 -0.055 0.000 1.134 482 G CA -0.595 44.476 45.100 -0.048 0.000 0.876 482 G HN 0.866 nan 8.290 nan 0.000 0.452 483 G N 1.765 110.513 108.800 -0.086 0.000 2.588 483 G HA2 0.547 4.507 3.960 0.000 0.000 0.281 483 G HA3 0.547 4.507 3.960 0.000 0.000 0.281 483 G C -2.397 172.478 174.900 -0.042 0.000 1.236 483 G CA -1.037 44.013 45.100 -0.084 0.000 0.969 483 G HN 0.521 nan 8.290 nan 0.000 0.504 484 P HA 0.124 nan 4.420 nan 0.000 0.268 484 P C -0.813 176.372 177.300 -0.192 0.000 1.204 484 P CA 0.025 63.090 63.100 -0.059 0.000 0.768 484 P CB 0.794 32.617 31.700 0.205 0.000 0.842 485 D N 3.411 123.564 120.400 -0.411 0.000 2.473 485 D HA 0.093 4.733 4.640 0.000 0.000 0.226 485 D C 0.659 176.749 176.300 -0.349 0.000 1.089 485 D CA -0.327 53.497 54.000 -0.293 0.000 0.883 485 D CB 0.551 41.207 40.800 -0.239 0.000 1.029 485 D HN -0.016 nan 8.370 nan 0.000 0.517 486 L N 3.846 124.971 121.223 -0.164 0.000 2.109 486 L HA -0.083 4.257 4.340 0.000 0.000 0.207 486 L C 2.434 179.285 176.870 -0.032 0.000 1.086 486 L CA 0.858 55.669 54.840 -0.048 0.000 0.760 486 L CB -0.597 41.489 42.059 0.044 0.000 0.910 486 L HN 0.338 nan 8.230 nan 0.000 0.437 487 V N -0.412 119.474 119.914 -0.046 0.000 2.295 487 V HA -0.261 3.859 4.120 0.000 0.000 0.246 487 V C 2.419 178.492 176.094 -0.036 0.000 1.049 487 V CA 1.734 64.016 62.300 -0.029 0.000 1.024 487 V CB -0.485 31.320 31.823 -0.030 0.000 0.648 487 V HN 0.424 nan 8.190 nan 0.000 0.447 488 R N -0.290 120.167 120.500 -0.072 0.000 2.300 488 R HA 0.266 4.606 4.340 0.000 0.000 0.199 488 R C 1.487 177.747 176.300 -0.067 0.000 0.920 488 R CA 0.647 56.708 56.100 -0.064 0.000 1.046 488 R CB 0.251 30.506 30.300 -0.074 0.000 0.984 488 R HN 0.575 nan 8.270 nan 0.000 0.493 489 G N 2.013 110.744 108.800 -0.114 0.000 2.198 489 G HA2 -0.256 3.704 3.960 0.000 0.000 0.257 489 G HA3 -0.256 3.704 3.960 0.000 0.000 0.257 489 G C -0.042 174.766 174.900 -0.154 0.000 1.042 489 G CA -0.116 44.962 45.100 -0.037 0.000 0.791 489 G HN 0.233 nan 8.290 nan 0.000 0.502 490 I N -0.184 120.112 120.570 -0.456 0.000 2.354 490 I HA 0.680 4.850 4.170 0.000 0.000 0.292 490 I C 0.042 175.756 176.117 -0.673 0.000 0.989 490 I CA -0.914 60.182 61.300 -0.340 0.000 1.188 490 I CB 0.988 38.873 38.000 -0.192 0.000 1.342 490 I HN -0.012 nan 8.210 nan 0.000 0.457 491 F N 5.584 125.540 119.950 0.010 0.000 2.611 491 F HA 0.587 5.114 4.527 0.000 0.000 0.324 491 F C -2.238 173.570 175.800 0.013 0.000 1.061 491 F CA -2.482 55.528 58.000 0.017 0.000 0.954 491 F CB 0.878 39.888 39.000 0.016 0.000 1.301 491 F HN 0.190 nan 8.300 nan 0.000 0.482 492 P HA 0.110 nan 4.420 nan 0.000 0.269 492 P C -0.513 176.853 177.300 0.110 0.000 1.217 492 P CA -0.057 63.117 63.100 0.123 0.000 0.783 492 P CB 0.414 32.191 31.700 0.128 0.000 0.898 493 T N -1.400 113.190 114.554 0.060 0.000 2.952 493 T HA 0.846 5.196 4.350 0.000 0.000 0.286 493 T C -0.664 174.058 174.700 0.036 0.000 1.024 493 T CA -0.811 61.312 62.100 0.039 0.000 1.029 493 T CB 1.622 70.490 68.868 -0.001 0.000 1.094 493 T HN 0.470 nan 8.240 nan 0.000 0.515 494 A N 0.616 123.454 122.820 0.030 0.000 2.604 494 A HA 0.705 5.025 4.320 0.000 0.000 0.295 494 A C -1.370 176.238 177.584 0.039 0.000 1.067 494 A CA -0.795 51.267 52.037 0.041 0.000 0.683 494 A CB 1.657 20.685 19.000 0.046 0.000 1.281 494 A HN 0.929 nan 8.150 nan 0.000 0.407 495 V N 2.131 122.081 119.914 0.060 0.000 2.656 495 V HA 0.533 4.653 4.120 0.000 0.000 0.307 495 V C -0.587 175.562 176.094 0.092 0.000 1.051 495 V CA -0.306 62.033 62.300 0.065 0.000 0.893 495 V CB 1.738 33.606 31.823 0.075 0.000 0.999 495 V HN 0.743 nan 8.190 nan 0.000 0.426 496 I N 5.321 125.941 120.570 0.085 0.000 2.441 496 I HA 0.569 4.739 4.170 0.000 0.000 0.295 496 I C -0.841 175.347 176.117 0.117 0.000 0.994 496 I CA -0.551 60.826 61.300 0.129 0.000 1.144 496 I CB 1.942 40.003 38.000 0.103 0.000 1.314 496 I HN 0.421 nan 8.210 nan 0.000 0.445 497 I N 5.122 125.788 120.570 0.160 0.000 2.498 497 I HA 0.417 4.587 4.170 0.000 0.000 0.290 497 I C -1.168 175.002 176.117 0.089 0.000 1.032 497 I CA -0.540 60.826 61.300 0.111 0.000 1.073 497 I CB 1.980 40.076 38.000 0.160 0.000 1.251 497 I HN 0.570 nan 8.210 nan 0.000 0.426 498 D N 4.386 124.739 120.400 -0.078 0.000 2.798 498 D HA 0.425 5.065 4.640 0.000 0.000 0.308 498 D C 0.713 176.513 176.300 -0.833 0.000 1.187 498 D CA -0.500 53.285 54.000 -0.359 0.000 1.033 498 D CB 0.903 41.644 40.800 -0.099 0.000 1.445 498 D HN 0.392 nan 8.370 nan 0.000 0.550 499 A N -0.512 121.697 122.820 -1.019 0.000 2.032 499 A HA -0.166 4.154 4.320 0.000 0.000 0.221 499 A C 1.196 178.698 177.584 -0.136 0.000 1.165 499 A CA 1.788 53.401 52.037 -0.706 0.000 0.645 499 A CB -0.771 18.065 19.000 -0.274 0.000 0.807 499 A HN 0.526 nan 8.150 nan 0.000 0.453 500 D N -0.836 119.492 120.400 -0.120 0.000 2.328 500 D HA 0.361 5.001 4.640 0.000 0.000 0.226 500 D C 1.042 177.269 176.300 -0.121 0.000 1.066 500 D CA 1.247 55.218 54.000 -0.049 0.000 0.861 500 D CB 0.120 40.889 40.800 -0.052 0.000 0.912 500 D HN 0.632 nan 8.370 nan 0.000 0.521 501 G N 0.368 109.045 108.800 -0.205 0.000 2.525 501 G HA2 0.128 4.088 3.960 0.000 0.000 0.685 501 G HA3 0.128 4.088 3.960 0.000 0.000 0.685 501 G C -0.742 174.005 174.900 -0.255 0.000 1.290 501 G CA -0.518 44.269 45.100 -0.522 0.000 0.915 501 G HN 0.310 nan 8.290 nan 0.000 0.548 502 A N -0.688 121.987 122.820 -0.242 0.000 2.320 502 A HA 0.743 5.063 4.320 0.000 0.000 0.287 502 A C 0.189 177.739 177.584 -0.058 0.000 1.181 502 A CA 0.047 52.036 52.037 -0.080 0.000 0.831 502 A CB 0.980 19.960 19.000 -0.033 0.000 1.102 502 A HN 1.892 nan 8.150 nan 0.000 0.513 503 V N 3.284 123.187 119.914 -0.018 0.000 2.709 503 V HA 0.247 4.367 4.120 0.000 0.000 0.308 503 V C -0.578 175.520 176.094 0.007 0.000 1.062 503 V CA -0.984 61.308 62.300 -0.013 0.000 0.901 503 V CB 2.038 33.849 31.823 -0.018 0.000 1.003 503 V HN 0.909 nan 8.190 nan 0.000 0.425 504 D N 2.454 122.857 120.400 0.005 0.000 2.425 504 D HA 0.211 4.851 4.640 0.000 0.000 0.247 504 D C -0.096 176.206 176.300 0.004 0.000 1.147 504 D CA 0.196 54.201 54.000 0.009 0.000 0.879 504 D CB 1.970 42.773 40.800 0.006 0.000 1.179 504 D HN 0.238 nan 8.370 nan 0.000 0.456 505 V N 4.930 124.848 119.914 0.007 0.000 2.614 505 V HA 0.131 4.251 4.120 0.000 0.000 0.291 505 V C -1.833 174.257 176.094 -0.008 0.000 1.049 505 V CA -1.260 61.039 62.300 -0.002 0.000 1.038 505 V CB 0.811 32.634 31.823 0.000 0.000 0.980 505 V HN 0.426 nan 8.190 nan 0.000 0.481 506 P HA 0.105 nan 4.420 nan 0.000 0.271 506 P C 0.851 178.131 177.300 -0.033 0.000 1.216 506 P CA -0.121 62.965 63.100 -0.022 0.000 0.771 506 P CB 0.660 32.343 31.700 -0.029 0.000 0.864 507 E N 2.218 122.405 120.200 -0.020 0.000 2.097 507 E HA -0.240 4.110 4.350 0.000 0.000 0.196 507 E C 1.589 178.116 176.600 -0.122 0.000 1.000 507 E CA 1.918 58.300 56.400 -0.029 0.000 0.804 507 E CB -0.090 29.630 29.700 0.033 0.000 0.740 507 E HN 0.543 nan 8.360 nan 0.000 0.454 508 S N 0.528 116.169 115.700 -0.098 0.000 2.365 508 S HA -0.272 4.198 4.470 0.000 0.000 0.225 508 S C 2.044 176.545 174.600 -0.166 0.000 1.039 508 S CA 1.405 59.526 58.200 -0.131 0.000 1.033 508 S CB -0.476 62.677 63.200 -0.078 0.000 0.887 508 S HN 0.158 nan 8.310 nan 0.000 0.447 509 R N 1.499 121.925 120.500 -0.123 0.000 2.070 509 R HA 0.155 4.495 4.340 0.000 0.000 0.233 509 R C 2.235 178.442 176.300 -0.154 0.000 1.137 509 R CA 1.808 57.838 56.100 -0.117 0.000 0.945 509 R CB -1.037 29.214 30.300 -0.081 0.000 0.845 509 R HN 0.608 nan 8.270 nan 0.000 0.430 510 I N 0.303 120.778 120.570 -0.158 0.000 2.208 510 I HA -0.289 3.881 4.170 0.000 0.000 0.245 510 I C 2.321 178.228 176.117 -0.350 0.000 1.097 510 I CA 1.479 62.679 61.300 -0.168 0.000 1.363 510 I CB -0.451 37.501 38.000 -0.080 0.000 1.051 510 I HN 0.304 nan 8.210 nan 0.000 0.413 511 A N 0.484 122.904 122.820 -0.667 0.000 1.902 511 A HA -0.238 4.082 4.320 0.000 0.000 0.217 511 A C 2.203 179.488 177.584 -0.497 0.000 1.181 511 A CA 1.803 53.137 52.037 -1.172 0.000 0.623 511 A CB -0.605 17.630 19.000 -1.276 0.000 0.818 511 A HN 0.474 nan 8.150 nan 0.000 0.443 512 E N -0.499 119.518 120.200 -0.304 0.000 2.058 512 E HA -0.187 4.163 4.350 0.000 0.000 0.194 512 E C 1.838 178.355 176.600 -0.138 0.000 0.997 512 E CA 1.124 57.420 56.400 -0.174 0.000 0.801 512 E CB -0.253 29.369 29.700 -0.130 0.000 0.746 512 E HN 0.392 nan 8.360 nan 0.000 0.450 513 L N 0.701 121.842 121.223 -0.137 0.000 2.046 513 L HA -0.139 4.201 4.340 0.000 0.000 0.208 513 L C 2.386 179.205 176.870 -0.085 0.000 1.077 513 L CA 1.819 56.602 54.840 -0.096 0.000 0.747 513 L CB -1.442 40.572 42.059 -0.076 0.000 0.896 513 L HN 0.089 nan 8.230 nan 0.000 0.432 514 A N -0.571 122.205 122.820 -0.073 0.000 1.902 514 A HA -0.213 4.107 4.320 0.000 0.000 0.217 514 A C 2.453 180.029 177.584 -0.014 0.000 1.181 514 A CA 1.453 53.497 52.037 0.012 0.000 0.623 514 A CB -0.415 18.719 19.000 0.224 0.000 0.818 514 A HN 0.364 nan 8.150 nan 0.000 0.443 515 R N -0.555 119.934 120.500 -0.018 0.000 2.081 515 R HA -0.063 4.277 4.340 0.000 0.000 0.235 515 R C 2.481 178.750 176.300 -0.052 0.000 1.131 515 R CA 1.160 57.254 56.100 -0.010 0.000 0.960 515 R CB -0.476 29.818 30.300 -0.010 0.000 0.856 515 R HN 0.513 nan 8.270 nan 0.000 0.436 516 A N 1.388 124.165 122.820 -0.071 0.000 1.902 516 A HA -0.140 4.180 4.320 0.000 0.000 0.217 516 A C 2.162 179.682 177.584 -0.107 0.000 1.181 516 A CA 1.201 53.193 52.037 -0.076 0.000 0.623 516 A CB -0.471 18.485 19.000 -0.072 0.000 0.818 516 A HN 0.170 nan 8.150 nan 0.000 0.443 517 I N -0.329 120.149 120.570 -0.152 0.000 2.179 517 I HA -0.277 3.893 4.170 0.000 0.000 0.242 517 I C 2.336 178.270 176.117 -0.304 0.000 1.088 517 I CA 1.400 62.551 61.300 -0.248 0.000 1.357 517 I CB -0.365 37.417 38.000 -0.363 0.000 1.051 517 I HN 0.317 nan 8.210 nan 0.000 0.409 518 I N 0.488 120.892 120.570 -0.277 0.000 2.127 518 I HA -0.325 3.845 4.170 0.000 0.000 0.241 518 I C 2.642 178.709 176.117 -0.085 0.000 1.075 518 I CA 1.639 62.833 61.300 -0.177 0.000 1.334 518 I CB -0.455 37.521 38.000 -0.040 0.000 1.040 518 I HN 0.280 nan 8.210 nan 0.000 0.405 519 E N 0.413 120.575 120.200 -0.063 0.000 2.118 519 E HA -0.276 4.074 4.350 0.000 0.000 0.195 519 E C 2.279 178.853 176.600 -0.045 0.000 0.992 519 E CA 1.619 57.996 56.400 -0.039 0.000 0.804 519 E CB -0.005 29.674 29.700 -0.034 0.000 0.741 519 E HN 0.352 nan 8.360 nan 0.000 0.458 520 S N -0.007 115.653 115.700 -0.067 0.000 2.368 520 S HA -0.132 4.338 4.470 0.000 0.000 0.225 520 S C 1.876 176.448 174.600 -0.046 0.000 1.030 520 S CA 0.918 59.083 58.200 -0.059 0.000 0.999 520 S CB -0.117 63.038 63.200 -0.075 0.000 0.844 520 S HN 0.221 nan 8.310 nan 0.000 0.459 521 R N 1.411 121.877 120.500 -0.058 0.000 2.236 521 R HA 0.242 4.582 4.340 0.000 0.000 0.208 521 R C 1.191 177.493 176.300 0.003 0.000 1.036 521 R CA 0.171 56.260 56.100 -0.017 0.000 1.001 521 R CB -0.997 29.308 30.300 0.007 0.000 0.896 521 R HN 0.351 nan 8.270 nan 0.000 0.464 522 S N 0.000 115.698 115.700 -0.003 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.204 58.200 0.006 0.000 1.107 522 S CB 0.000 63.202 63.200 0.004 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517