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 1p4k_1_C DATA FIRST_RESID 301 DATA SEQUENCE TTNKPIVLST WNFGLHANVE AWKVLSKGGK ALDAVEKGVR LVEDDPTERS DATA SEQUENCE VGYGGRPDRD GRVTLDACIM DENYNIGSVA CMEHIKNPIS VARAVMEKTP DATA SEQUENCE HVMLVGDGAL EFALSQGFKK ENLLTAESEK EWKEWLKTSQ YKPIVNIENH DATA SEQUENCE NTIGMIALDA QGNLSGACTT SGMAYKMHGR VGDSPIIGAG LFVDNEIGAA DATA SEQUENCE TATGHGEEVI RTVGTHLVVE LMNQGRTPQQ ACKEAVERIV KIVNRRGKNL DATA SEQUENCE KDIQVGFIAL NKKGEYGAYC IQDGFNFAVH DQKGNRLETP GFALK 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 0.000 174.721 174.700 0.035 0.000 1.109 301 T CA 0.000 62.117 62.100 0.028 0.000 1.349 301 T CB 0.000 68.884 68.868 0.027 0.000 0.612 302 T N 3.105 117.684 114.554 0.043 0.000 2.881 302 T HA 0.485 4.835 4.350 0.001 0.000 0.290 302 T C -0.483 174.258 174.700 0.069 0.000 1.000 302 T CA -0.713 61.418 62.100 0.052 0.000 0.978 302 T CB 1.373 70.268 68.868 0.044 0.000 0.997 302 T HN 0.455 nan 8.240 nan 0.000 0.443 303 N N 3.895 122.648 118.700 0.089 0.000 2.500 303 N HA 0.335 5.076 4.740 0.001 0.000 0.236 303 N C -0.761 174.826 175.510 0.128 0.000 1.022 303 N CA -0.480 52.640 53.050 0.117 0.000 0.935 303 N CB 0.003 38.578 38.487 0.145 0.000 1.147 303 N HN 0.728 nan 8.380 nan 0.000 0.512 304 K N 1.825 122.300 120.400 0.124 0.000 2.562 304 K HA 0.595 4.916 4.320 0.001 0.000 0.267 304 K C -3.195 173.480 176.600 0.125 0.000 0.938 304 K CA -1.515 54.846 56.287 0.123 0.000 0.840 304 K CB 1.300 33.845 32.500 0.075 0.000 1.390 304 K HN 0.075 nan 8.250 nan 0.000 0.428 305 P HA 0.349 nan 4.420 nan 0.000 0.274 305 P C -0.910 176.589 177.300 0.332 0.000 1.246 305 P CA -0.590 62.581 63.100 0.119 0.000 0.795 305 P CB 0.600 32.237 31.700 -0.106 0.000 1.006 306 I N -0.058 120.679 120.570 0.279 0.000 2.787 306 I HA 0.549 4.720 4.170 0.001 0.000 0.294 306 I C -1.870 174.366 176.117 0.199 0.000 1.365 306 I CA -1.013 60.452 61.300 0.275 0.000 1.029 306 I CB 2.052 40.151 38.000 0.165 0.000 1.313 306 I HN 0.169 nan 8.210 nan 0.000 0.431 307 V N 7.565 127.585 119.914 0.176 0.000 2.841 307 V HA 0.688 4.809 4.120 0.001 0.000 0.310 307 V C -1.810 174.326 176.094 0.069 0.000 1.090 307 V CA -0.319 62.057 62.300 0.128 0.000 0.930 307 V CB 2.146 34.072 31.823 0.173 0.000 1.014 307 V HN 0.659 nan 8.190 nan 0.000 0.425 308 L N 5.256 126.517 121.223 0.063 0.000 2.370 308 L HA 0.919 5.260 4.340 0.001 0.000 0.266 308 L C -0.181 176.755 176.870 0.110 0.000 1.002 308 L CA 0.156 55.042 54.840 0.076 0.000 0.818 308 L CB 2.444 44.532 42.059 0.049 0.000 1.325 308 L HN 0.944 nan 8.230 nan 0.000 0.418 309 S N -1.315 114.470 115.700 0.142 0.000 2.579 309 S HA 0.755 5.226 4.470 0.001 0.000 0.272 309 S C -0.568 174.132 174.600 0.165 0.000 1.141 309 S CA -0.689 57.605 58.200 0.157 0.000 0.843 309 S CB 1.530 64.829 63.200 0.164 0.000 1.122 309 S HN 0.640 nan 8.310 nan 0.000 0.468 310 T N -0.678 113.994 114.554 0.198 0.000 2.897 310 T HA 0.555 4.905 4.350 0.001 0.000 0.294 310 T C -0.312 174.405 174.700 0.028 0.000 1.004 310 T CA -0.257 61.911 62.100 0.114 0.000 1.106 310 T CB -0.713 68.269 68.868 0.189 0.000 0.949 310 T HN 1.048 nan 8.240 nan 0.000 0.520 311 W N 0.658 121.794 121.300 -0.274 0.000 3.078 311 W HA -0.250 4.410 4.660 -0.000 0.000 0.258 311 W C 1.326 177.494 176.519 -0.585 0.000 0.587 311 W CA 0.223 57.226 57.345 -0.569 0.000 0.459 311 W CB -1.043 27.860 29.460 -0.929 0.000 2.859 311 W HN 0.847 nan 8.180 nan 0.000 0.416 312 N N 0.257 118.802 118.700 -0.259 0.000 2.149 312 N HA -0.176 4.565 4.740 0.001 0.000 0.188 312 N C 1.506 176.852 175.510 -0.273 0.000 1.019 312 N CA 1.856 54.766 53.050 -0.233 0.000 0.857 312 N CB -0.373 38.037 38.487 -0.127 0.000 0.997 312 N HN 0.454 nan 8.380 nan 0.000 0.426 313 F N -0.293 119.576 119.950 -0.135 0.000 2.641 313 F HA 0.196 4.724 4.527 0.003 0.000 0.298 313 F C 2.065 177.627 175.800 -0.396 0.000 1.146 313 F CA -0.024 57.754 58.000 -0.368 0.000 1.464 313 F CB -0.589 38.402 39.000 -0.015 0.000 1.101 313 F HN -0.172 nan 8.300 nan 0.000 0.585 314 G N 1.315 110.214 108.800 0.165 0.000 2.471 314 G HA2 -0.184 3.777 3.960 0.001 0.000 0.219 314 G HA3 -0.184 3.777 3.960 0.001 0.000 0.219 314 G C 1.432 176.314 174.900 -0.031 0.000 1.125 314 G CA 0.640 45.830 45.100 0.151 0.000 0.775 314 G HN 0.392 nan 8.290 nan 0.000 0.548 315 L N 0.776 121.876 121.223 -0.205 0.000 2.027 315 L HA -0.045 4.296 4.340 0.001 0.000 0.206 315 L C 2.789 179.639 176.870 -0.035 0.000 1.074 315 L CA 1.726 56.476 54.840 -0.150 0.000 0.745 315 L CB -0.503 41.461 42.059 -0.158 0.000 0.898 315 L HN 0.373 nan 8.230 nan 0.000 0.433 316 H N -0.853 118.276 119.070 0.098 0.000 2.389 316 H HA 0.094 4.650 4.556 0.001 0.000 0.299 316 H C 2.153 177.543 175.328 0.103 0.000 1.081 316 H CA 1.088 57.190 56.048 0.091 0.000 1.345 316 H CB -0.984 28.829 29.762 0.084 0.000 1.393 316 H HN 0.442 nan 8.280 nan 0.000 0.520 317 A N 1.926 124.840 122.820 0.157 0.000 1.933 317 A HA -0.207 4.114 4.320 0.001 0.000 0.218 317 A C 2.215 179.880 177.584 0.135 0.000 1.175 317 A CA 1.605 53.720 52.037 0.131 0.000 0.628 317 A CB -0.406 18.661 19.000 0.112 0.000 0.814 317 A HN 0.315 nan 8.150 nan 0.000 0.444 318 N N 0.127 118.909 118.700 0.138 0.000 2.223 318 N HA -0.114 4.627 4.740 0.001 0.000 0.185 318 N C 1.590 177.240 175.510 0.234 0.000 1.016 318 N CA 1.425 54.580 53.050 0.175 0.000 0.863 318 N CB -0.547 38.042 38.487 0.171 0.000 0.983 318 N HN 0.260 nan 8.380 nan 0.000 0.429 319 V N 1.581 121.634 119.914 0.232 0.000 2.343 319 V HA -0.178 3.943 4.120 0.001 0.000 0.247 319 V C 2.140 178.355 176.094 0.203 0.000 1.051 319 V CA 1.490 63.938 62.300 0.247 0.000 1.036 319 V CB -0.332 31.609 31.823 0.196 0.000 0.654 319 V HN 0.255 nan 8.190 nan 0.000 0.451 320 E N 0.399 120.691 120.200 0.154 0.000 2.072 320 E HA -0.141 4.210 4.350 0.001 0.000 0.191 320 E C 2.370 179.027 176.600 0.094 0.000 0.985 320 E CA 1.504 57.970 56.400 0.109 0.000 0.801 320 E CB -0.627 29.126 29.700 0.088 0.000 0.750 320 E HN 0.568 nan 8.360 nan 0.000 0.452 321 A N 1.178 124.065 122.820 0.111 0.000 1.933 321 A HA -0.164 4.157 4.320 0.001 0.000 0.218 321 A C 2.024 179.652 177.584 0.073 0.000 1.175 321 A CA 1.013 53.101 52.037 0.086 0.000 0.628 321 A CB -1.067 17.999 19.000 0.109 0.000 0.814 321 A HN 0.465 nan 8.150 nan 0.000 0.444 322 W N 0.987 122.215 121.300 -0.120 0.000 2.425 322 W HA -0.124 4.538 4.660 0.003 0.000 0.277 322 W C 1.634 178.076 176.519 -0.127 0.000 1.231 322 W CA 1.579 58.786 57.345 -0.229 0.000 1.248 322 W CB -0.048 29.109 29.460 -0.506 0.000 1.117 322 W HN 0.362 nan 8.180 nan 0.000 0.568 323 K N -0.239 120.155 120.400 -0.010 0.000 2.103 323 K HA -0.184 4.137 4.320 0.001 0.000 0.207 323 K C 1.725 178.238 176.600 -0.145 0.000 1.048 323 K CA 1.630 57.881 56.287 -0.060 0.000 0.930 323 K CB -0.354 32.151 32.500 0.008 0.000 0.716 323 K HN 0.048 nan 8.250 nan 0.000 0.444 324 V N 1.372 121.202 119.914 -0.140 0.000 2.331 324 V HA -0.158 3.963 4.120 0.001 0.000 0.242 324 V C 2.157 178.100 176.094 -0.251 0.000 1.034 324 V CA 1.228 63.439 62.300 -0.149 0.000 1.027 324 V CB -0.358 31.412 31.823 -0.089 0.000 0.667 324 V HN 0.223 nan 8.190 nan 0.000 0.457 325 L N 1.204 122.223 121.223 -0.340 0.000 2.042 325 L HA -0.180 4.161 4.340 0.001 0.000 0.210 325 L C 2.668 179.115 176.870 -0.705 0.000 1.076 325 L CA 2.001 56.553 54.840 -0.480 0.000 0.749 325 L CB -0.825 40.923 42.059 -0.519 0.000 0.893 325 L HN 0.561 nan 8.230 nan 0.000 0.432 326 S N -1.060 114.027 115.700 -1.021 0.000 2.474 326 S HA -0.081 4.390 4.470 0.001 0.000 0.235 326 S C 1.648 176.007 174.600 -0.402 0.000 0.997 326 S CA 0.564 58.234 58.200 -0.882 0.000 0.949 326 S CB -0.127 62.511 63.200 -0.937 0.000 0.766 326 S HN 0.299 nan 8.310 nan 0.000 0.517 327 K N 0.764 120.977 120.400 -0.313 0.000 2.387 327 K HA 0.290 4.611 4.320 0.001 0.000 0.198 327 K C 1.269 177.778 176.600 -0.152 0.000 1.022 327 K CA 0.544 56.723 56.287 -0.180 0.000 1.128 327 K CB -0.009 32.409 32.500 -0.136 0.000 0.853 327 K HN 0.569 nan 8.250 nan 0.000 0.523 328 G N 1.163 109.850 108.800 -0.188 0.000 2.141 328 G HA2 -0.240 3.721 3.960 0.001 0.000 0.242 328 G HA3 -0.240 3.721 3.960 0.001 0.000 0.242 328 G C 0.547 175.378 174.900 -0.114 0.000 0.982 328 G CA 0.028 45.047 45.100 -0.136 0.000 0.662 328 G HN 0.508 nan 8.290 nan 0.000 0.527 329 G N -0.304 108.418 108.800 -0.131 0.000 2.667 329 G HA2 0.459 4.420 3.960 0.001 0.000 0.250 329 G HA3 0.459 4.420 3.960 0.001 0.000 0.250 329 G C 0.331 175.181 174.900 -0.084 0.000 1.212 329 G CA -0.181 44.861 45.100 -0.097 0.000 0.874 329 G HN 0.496 nan 8.290 nan 0.000 0.561 330 K N 0.357 120.722 120.400 -0.058 0.000 2.326 330 K HA 0.272 4.593 4.320 0.001 0.000 0.275 330 K C 1.394 177.969 176.600 -0.041 0.000 1.018 330 K CA 0.182 56.443 56.287 -0.044 0.000 0.962 330 K CB 1.292 33.774 32.500 -0.029 0.000 0.953 330 K HN 0.430 nan 8.250 nan 0.000 0.475 331 A N 3.313 126.112 122.820 -0.034 0.000 1.940 331 A HA -0.184 4.137 4.320 0.001 0.000 0.219 331 A C 1.956 179.531 177.584 -0.015 0.000 1.176 331 A CA 1.332 53.355 52.037 -0.024 0.000 0.631 331 A CB -0.391 18.598 19.000 -0.018 0.000 0.814 331 A HN 0.723 nan 8.150 nan 0.000 0.446 332 L N 0.178 121.392 121.223 -0.016 0.000 2.012 332 L HA -0.189 4.152 4.340 0.001 0.000 0.210 332 L C 1.668 178.538 176.870 -0.000 0.000 1.073 332 L CA 2.567 57.403 54.840 -0.008 0.000 0.748 332 L CB -0.646 41.408 42.059 -0.007 0.000 0.891 332 L HN 0.360 nan 8.230 nan 0.000 0.431 333 D N -0.307 120.089 120.400 -0.007 0.000 2.144 333 D HA -0.123 4.518 4.640 0.001 0.000 0.200 333 D C 2.160 178.458 176.300 -0.003 0.000 0.978 333 D CA 1.412 55.409 54.000 -0.004 0.000 0.833 333 D CB -0.083 40.708 40.800 -0.015 0.000 0.961 333 D HN 0.514 nan 8.370 nan 0.000 0.470 334 A N 1.038 123.852 122.820 -0.011 0.000 1.877 334 A HA -0.147 4.174 4.320 0.001 0.000 0.216 334 A C 2.508 180.105 177.584 0.022 0.000 1.186 334 A CA 2.093 54.128 52.037 -0.004 0.000 0.620 334 A CB -0.848 18.140 19.000 -0.019 0.000 0.822 334 A HN 0.232 nan 8.150 nan 0.000 0.443 335 V N -1.744 118.184 119.914 0.024 0.000 2.548 335 V HA -0.183 3.938 4.120 0.001 0.000 0.249 335 V C 2.114 178.230 176.094 0.037 0.000 1.055 335 V CA 2.331 64.653 62.300 0.037 0.000 1.065 335 V CB -0.866 30.977 31.823 0.033 0.000 0.681 335 V HN 0.681 nan 8.190 nan 0.000 0.462 336 E N 1.156 121.374 120.200 0.030 0.000 2.047 336 E HA -0.286 4.065 4.350 0.001 0.000 0.191 336 E C 2.352 178.974 176.600 0.036 0.000 0.987 336 E CA 1.658 58.079 56.400 0.035 0.000 0.799 336 E CB -0.240 29.482 29.700 0.037 0.000 0.752 336 E HN 0.699 nan 8.360 nan 0.000 0.449 337 K N -0.158 120.261 120.400 0.031 0.000 2.063 337 K HA -0.132 4.189 4.320 0.001 0.000 0.208 337 K C 2.114 178.738 176.600 0.040 0.000 1.048 337 K CA 1.515 57.821 56.287 0.032 0.000 0.928 337 K CB -0.422 32.092 32.500 0.023 0.000 0.713 337 K HN 0.232 nan 8.250 nan 0.000 0.442 338 G N 0.764 109.593 108.800 0.048 0.000 2.421 338 G HA2 -0.237 3.724 3.960 0.001 0.000 0.216 338 G HA3 -0.237 3.724 3.960 0.001 0.000 0.216 338 G C 1.479 176.409 174.900 0.049 0.000 1.171 338 G CA 1.283 46.420 45.100 0.061 0.000 0.775 338 G HN 0.334 nan 8.290 nan 0.000 0.543 339 V N -1.552 118.386 119.914 0.040 0.000 2.719 339 V HA 0.134 4.254 4.120 0.001 0.000 0.252 339 V C 2.479 178.575 176.094 0.002 0.000 1.065 339 V CA 1.478 63.788 62.300 0.017 0.000 1.086 339 V CB -0.519 31.320 31.823 0.026 0.000 0.700 339 V HN 0.270 nan 8.190 nan 0.000 0.467 340 R N -0.134 120.378 120.500 0.020 0.000 2.120 340 R HA -0.053 4.287 4.340 0.001 0.000 0.234 340 R C 2.245 178.555 176.300 0.017 0.000 1.123 340 R CA 1.731 57.845 56.100 0.023 0.000 0.975 340 R CB -0.568 29.754 30.300 0.036 0.000 0.866 340 R HN 0.546 nan 8.270 nan 0.000 0.446 341 L N 0.557 121.792 121.223 0.019 0.000 2.042 341 L HA -0.176 4.165 4.340 0.001 0.000 0.210 341 L C 1.956 178.823 176.870 -0.006 0.000 1.076 341 L CA 1.614 56.467 54.840 0.022 0.000 0.749 341 L CB -0.126 41.960 42.059 0.045 0.000 0.893 341 L HN -0.091 nan 8.230 nan 0.000 0.432 342 V N -0.619 119.261 119.914 -0.057 0.000 2.453 342 V HA -0.191 3.930 4.120 0.001 0.000 0.247 342 V C 2.398 178.430 176.094 -0.104 0.000 1.048 342 V CA 1.698 63.907 62.300 -0.153 0.000 1.049 342 V CB -0.685 30.934 31.823 -0.341 0.000 0.672 342 V HN 0.473 nan 8.190 nan 0.000 0.457 343 E N 0.297 120.465 120.200 -0.053 0.000 2.118 343 E HA -0.245 4.106 4.350 0.001 0.000 0.195 343 E C 1.831 178.466 176.600 0.058 0.000 0.992 343 E CA 1.523 57.920 56.400 -0.006 0.000 0.804 343 E CB -0.190 29.514 29.700 0.007 0.000 0.741 343 E HN 0.572 nan 8.360 nan 0.000 0.458 344 D N 0.797 121.231 120.400 0.058 0.000 2.269 344 D HA -0.082 4.559 4.640 0.001 0.000 0.208 344 D C 0.358 176.758 176.300 0.165 0.000 0.963 344 D CA 0.707 54.773 54.000 0.109 0.000 0.864 344 D CB -0.183 40.656 40.800 0.064 0.000 0.936 344 D HN -0.002 nan 8.370 nan 0.000 0.505 345 D N 0.154 120.596 120.400 0.071 0.000 2.344 345 D HA 0.046 4.687 4.640 0.001 0.000 0.253 345 D C -1.723 174.550 176.300 -0.046 0.000 1.255 345 D CA -1.973 52.041 54.000 0.023 0.000 0.894 345 D CB 1.600 42.388 40.800 -0.020 0.000 1.067 345 D HN -0.046 nan 8.370 nan 0.000 0.492 346 P HA -0.101 nan 4.420 nan 0.000 0.222 346 P C 1.157 178.316 177.300 -0.234 0.000 1.147 346 P CA 1.110 63.965 63.100 -0.408 0.000 0.790 346 P CB 0.076 31.435 31.700 -0.569 0.000 0.780 347 T N -4.584 109.894 114.554 -0.127 0.000 3.113 347 T HA 0.027 4.378 4.350 0.001 0.000 0.256 347 T C 0.732 175.397 174.700 -0.059 0.000 1.131 347 T CA 0.394 62.446 62.100 -0.080 0.000 1.074 347 T CB -0.480 68.362 68.868 -0.043 0.000 0.944 347 T HN -0.095 nan 8.240 nan 0.000 0.516 348 E N 2.110 122.263 120.200 -0.079 0.000 1.993 348 E HA 0.266 4.617 4.350 0.001 0.000 0.271 348 E C 0.562 177.102 176.600 -0.101 0.000 1.008 348 E CA -0.375 55.975 56.400 -0.083 0.000 0.814 348 E CB 0.776 30.369 29.700 -0.178 0.000 1.098 348 E HN 0.301 nan 8.360 nan 0.000 0.407 349 R N 0.743 121.196 120.500 -0.078 0.000 2.323 349 R HA 0.071 4.412 4.340 0.001 0.000 0.198 349 R C 0.466 176.711 176.300 -0.091 0.000 0.988 349 R CA 0.126 56.174 56.100 -0.087 0.000 1.041 349 R CB 0.107 30.363 30.300 -0.073 0.000 0.926 349 R HN 0.075 nan 8.270 nan 0.000 0.476 350 S N -0.076 115.568 115.700 -0.094 0.000 2.846 350 S HA 0.236 4.707 4.470 0.001 0.000 0.249 350 S C -0.286 174.254 174.600 -0.101 0.000 1.028 350 S CA -0.349 57.794 58.200 -0.095 0.000 1.043 350 S CB 1.128 64.244 63.200 -0.140 0.000 0.990 350 S HN -0.115 nan 8.310 nan 0.000 0.564 351 V N 1.055 120.904 119.914 -0.108 0.000 2.655 351 V HA 0.674 4.795 4.120 0.001 0.000 0.301 351 V C 0.853 176.909 176.094 -0.063 0.000 1.082 351 V CA -0.283 61.956 62.300 -0.102 0.000 0.899 351 V CB 0.908 32.624 31.823 -0.179 0.000 1.014 351 V HN 0.488 nan 8.190 nan 0.000 0.429 352 G N 3.828 112.611 108.800 -0.028 0.000 2.652 352 G HA2 -0.349 3.612 3.960 0.001 0.000 0.318 352 G HA3 -0.349 3.612 3.960 0.001 0.000 0.318 352 G C -0.026 174.922 174.900 0.079 0.000 1.295 352 G CA 0.937 46.049 45.100 0.020 0.000 0.999 352 G HN 1.343 nan 8.290 nan 0.000 0.548 353 Y N 2.994 123.270 120.300 -0.040 0.000 2.721 353 Y HA 0.334 4.885 4.550 0.002 0.000 0.329 353 Y C 1.632 177.512 175.900 -0.033 0.000 1.211 353 Y CA 1.061 59.145 58.100 -0.027 0.000 1.512 353 Y CB 0.203 38.654 38.460 -0.015 0.000 1.249 353 Y HN 2.150 nan 8.280 nan 0.000 0.549 354 G N 3.244 111.927 108.800 -0.196 0.000 2.175 354 G HA2 -0.224 3.737 3.960 0.001 0.000 0.244 354 G HA3 -0.224 3.737 3.960 0.001 0.000 0.244 354 G C 0.599 175.421 174.900 -0.129 0.000 0.982 354 G CA -0.017 44.916 45.100 -0.278 0.000 0.641 354 G HN 1.282 nan 8.290 nan 0.000 0.527 355 G N 0.219 108.973 108.800 -0.076 0.000 2.432 355 G HA2 0.442 4.402 3.960 0.001 0.000 0.239 355 G HA3 0.442 4.402 3.960 0.001 0.000 0.239 355 G C 0.424 175.267 174.900 -0.096 0.000 1.291 355 G CA -0.240 44.813 45.100 -0.080 0.000 0.863 355 G HN 0.570 nan 8.290 nan 0.000 0.560 356 R N 3.087 123.506 120.500 -0.134 0.000 2.537 356 R HA 0.121 4.462 4.340 0.001 0.000 0.280 356 R C -1.900 174.267 176.300 -0.220 0.000 1.058 356 R CA -0.921 55.064 56.100 -0.192 0.000 1.057 356 R CB 0.644 30.734 30.300 -0.350 0.000 0.973 356 R HN 0.453 nan 8.270 nan 0.000 0.438 357 P HA -0.010 nan 4.420 nan 0.000 0.274 357 P C -0.860 176.308 177.300 -0.220 0.000 1.256 357 P CA -0.426 62.536 63.100 -0.229 0.000 0.795 357 P CB 0.483 31.971 31.700 -0.353 0.000 1.038 358 D N -0.382 119.910 120.400 -0.180 0.000 2.393 358 D HA -0.012 4.629 4.640 0.001 0.000 0.246 358 D C 1.350 177.623 176.300 -0.045 0.000 1.275 358 D CA -0.416 53.527 54.000 -0.094 0.000 0.979 358 D CB 0.127 40.915 40.800 -0.020 0.000 1.101 358 D HN 0.413 nan 8.370 nan 0.000 0.505 359 R N -0.873 119.669 120.500 0.070 0.000 2.285 359 R HA -0.072 4.269 4.340 0.001 0.000 0.213 359 R C -0.166 176.409 176.300 0.457 0.000 1.068 359 R CA 0.907 57.181 56.100 0.289 0.000 1.004 359 R CB -0.362 30.152 30.300 0.357 0.000 0.873 359 R HN 0.284 nan 8.270 nan 0.000 0.467 360 D N 0.187 120.664 120.400 0.128 0.000 2.349 360 D HA 0.113 4.754 4.640 0.001 0.000 0.214 360 D C 0.965 177.069 176.300 -0.327 0.000 1.063 360 D CA 0.888 54.945 54.000 0.096 0.000 0.847 360 D CB 0.912 41.673 40.800 -0.065 0.000 0.933 360 D HN 0.514 nan 8.370 nan 0.000 0.513 361 G N 1.491 109.692 108.800 -0.999 0.000 2.157 361 G HA2 -0.298 3.663 3.960 0.001 0.000 0.248 361 G HA3 -0.298 3.663 3.960 0.001 0.000 0.248 361 G C 0.235 174.670 174.900 -0.776 0.000 0.979 361 G CA -0.437 43.578 45.100 -1.808 0.000 0.650 361 G HN 0.289 nan 8.290 nan 0.000 0.529 362 R N -0.081 120.145 120.500 -0.456 0.000 2.312 362 R HA 0.538 4.879 4.340 0.001 0.000 0.311 362 R C -0.034 176.143 176.300 -0.205 0.000 1.004 362 R CA -0.700 55.239 56.100 -0.268 0.000 0.902 362 R CB 2.139 32.320 30.300 -0.197 0.000 1.073 362 R HN 0.061 nan 8.270 nan 0.000 0.457 363 V N 3.394 123.207 119.914 -0.169 0.000 2.389 363 V HA 0.160 4.280 4.120 0.001 0.000 0.264 363 V C 0.377 176.399 176.094 -0.120 0.000 1.049 363 V CA -0.202 62.022 62.300 -0.127 0.000 0.932 363 V CB 0.901 32.676 31.823 -0.080 0.000 1.011 363 V HN 0.898 nan 8.190 nan 0.000 0.475 364 T N 4.475 118.974 114.554 -0.092 0.000 2.812 364 T HA 0.768 5.118 4.350 0.001 0.000 0.282 364 T C -0.762 173.900 174.700 -0.063 0.000 0.990 364 T CA -0.690 61.362 62.100 -0.080 0.000 0.960 364 T CB 1.177 70.014 68.868 -0.052 0.000 0.948 364 T HN 0.288 nan 8.240 nan 0.000 0.438 365 L N 2.538 123.725 121.223 -0.060 0.000 2.334 365 L HA 0.710 5.051 4.340 0.001 0.000 0.272 365 L C -0.471 176.378 176.870 -0.036 0.000 1.020 365 L CA -1.135 53.679 54.840 -0.043 0.000 0.812 365 L CB 1.398 43.432 42.059 -0.042 0.000 1.264 365 L HN 0.680 nan 8.230 nan 0.000 0.439 366 D N 1.240 121.627 120.400 -0.021 0.000 2.738 366 D HA 0.774 5.415 4.640 0.001 0.000 0.237 366 D C -0.951 175.348 176.300 -0.002 0.000 1.123 366 D CA -0.280 53.714 54.000 -0.011 0.000 0.856 366 D CB 2.639 43.441 40.800 0.002 0.000 1.552 366 D HN 0.665 nan 8.370 nan 0.000 0.480 367 A N 0.258 123.079 122.820 0.001 0.000 2.599 367 A HA 0.697 5.017 4.320 0.001 0.000 0.294 367 A C -1.001 176.593 177.584 0.016 0.000 1.055 367 A CA -0.761 51.282 52.037 0.010 0.000 0.683 367 A CB 1.024 20.025 19.000 0.000 0.000 1.278 367 A HN 0.935 nan 8.150 nan 0.000 0.412 368 C N 0.323 119.640 119.300 0.027 0.000 3.241 368 C HA 0.944 5.405 4.460 0.001 0.000 0.312 368 C C -0.889 174.119 174.990 0.030 0.000 1.350 368 C CA -0.715 58.321 59.018 0.030 0.000 1.415 368 C CB 0.673 28.437 27.740 0.040 0.000 1.770 368 C HN 1.410 nan 8.230 nan 0.000 0.466 369 I N 1.634 122.219 120.570 0.025 0.000 2.894 369 I HA 0.763 4.933 4.170 0.001 0.000 0.302 369 I C -1.340 174.776 176.117 -0.002 0.000 1.188 369 I CA -1.017 60.292 61.300 0.016 0.000 1.014 369 I CB 2.092 40.106 38.000 0.023 0.000 1.242 369 I HN 1.050 nan 8.210 nan 0.000 0.430 370 M N 6.106 125.688 119.600 -0.030 0.000 2.322 370 M HA 0.325 4.806 4.480 0.001 0.000 0.286 370 M C -1.810 174.434 176.300 -0.094 0.000 1.111 370 M CA -0.480 54.774 55.300 -0.078 0.000 0.941 370 M CB 1.598 34.113 32.600 -0.142 0.000 1.671 370 M HN 0.686 nan 8.290 nan 0.000 0.470 371 D N 3.034 123.380 120.400 -0.090 0.000 2.530 371 D HA 0.162 4.803 4.640 0.001 0.000 0.282 371 D C 0.436 176.665 176.300 -0.118 0.000 1.204 371 D CA -0.021 53.932 54.000 -0.078 0.000 1.093 371 D CB 0.189 40.967 40.800 -0.036 0.000 1.154 371 D HN 0.659 nan 8.370 nan 0.000 0.593 372 E N -0.823 119.330 120.200 -0.078 0.000 2.502 372 E HA -0.081 4.270 4.350 0.001 0.000 0.194 372 E C -0.132 176.436 176.600 -0.053 0.000 1.062 372 E CA 0.196 56.548 56.400 -0.081 0.000 0.867 372 E CB -0.545 29.128 29.700 -0.044 0.000 0.888 372 E HN 0.349 nan 8.360 nan 0.000 0.510 373 N N -0.320 118.364 118.700 -0.027 0.000 2.588 373 N HA 0.088 4.829 4.740 0.001 0.000 0.298 373 N C -1.239 174.368 175.510 0.161 0.000 1.718 373 N CA -0.518 52.574 53.050 0.070 0.000 0.888 373 N CB -0.448 38.075 38.487 0.059 0.000 1.389 373 N HN 0.056 nan 8.380 nan 0.000 0.491 374 Y N -1.726 118.543 120.300 -0.051 0.000 4.409 374 Y HA -0.356 4.195 4.550 0.002 0.000 0.228 374 Y C -0.378 175.509 175.900 -0.021 0.000 1.108 374 Y CA 0.539 58.613 58.100 -0.044 0.000 1.955 374 Y CB -2.222 36.232 38.460 -0.009 0.000 1.615 374 Y HN 0.331 nan 8.280 nan 0.000 0.665 375 N N 1.030 119.765 118.700 0.057 0.000 2.499 375 N HA 0.682 5.423 4.740 0.001 0.000 0.281 375 N C -0.283 175.238 175.510 0.019 0.000 1.098 375 N CA -0.032 53.046 53.050 0.048 0.000 0.979 375 N CB 1.032 39.538 38.487 0.032 0.000 1.121 375 N HN 0.352 nan 8.380 nan 0.000 0.466 376 I N -2.474 118.117 120.570 0.035 0.000 2.894 376 I HA 0.866 5.037 4.170 0.001 0.000 0.302 376 I C -0.409 175.727 176.117 0.032 0.000 1.188 376 I CA -1.150 60.167 61.300 0.028 0.000 1.014 376 I CB 2.438 40.465 38.000 0.046 0.000 1.242 376 I HN 0.471 nan 8.210 nan 0.000 0.430 377 G N 1.358 110.176 108.800 0.029 0.000 2.719 377 G HA2 0.635 4.596 3.960 0.001 0.000 0.298 377 G HA3 0.635 4.596 3.960 0.001 0.000 0.298 377 G C -1.800 173.116 174.900 0.026 0.000 1.411 377 G CA -0.600 44.517 45.100 0.029 0.000 0.991 377 G HN 0.821 nan 8.290 nan 0.000 0.509 378 S N -0.364 115.346 115.700 0.017 0.000 2.533 378 S HA 0.747 5.217 4.470 0.001 0.000 0.271 378 S C -0.858 173.742 174.600 0.000 0.000 1.143 378 S CA -0.202 58.005 58.200 0.012 0.000 0.891 378 S CB 1.609 64.819 63.200 0.016 0.000 1.105 378 S HN 1.864 nan 8.310 nan 0.000 0.468 379 V N 0.982 120.894 119.914 -0.003 0.000 2.789 379 V HA 1.068 5.189 4.120 0.001 0.000 0.311 379 V C -0.255 175.828 176.094 -0.018 0.000 1.073 379 V CA -0.536 61.756 62.300 -0.012 0.000 0.921 379 V CB 0.976 32.789 31.823 -0.017 0.000 1.009 379 V HN 1.427 nan 8.190 nan 0.000 0.426 380 A N 2.033 124.839 122.820 -0.025 0.000 2.486 380 A HA 0.722 5.043 4.320 0.001 0.000 0.300 380 A C 0.188 177.747 177.584 -0.043 0.000 1.048 380 A CA -0.008 52.012 52.037 -0.029 0.000 0.696 380 A CB 1.365 20.349 19.000 -0.026 0.000 1.278 380 A HN 2.517 nan 8.150 nan 0.000 0.405 381 C N 1.321 120.591 119.300 -0.049 0.000 4.167 381 C HA -0.125 4.336 4.460 0.001 0.000 0.302 381 C C 0.363 175.316 174.990 -0.061 0.000 1.384 381 C CA 1.229 60.208 59.018 -0.065 0.000 2.041 381 C CB -2.614 25.070 27.740 -0.093 0.000 1.303 381 C HN 0.952 nan 8.230 nan 0.000 0.718 382 M N 1.502 121.066 119.600 -0.061 0.000 2.300 382 M HA 0.557 5.038 4.480 0.001 0.000 0.348 382 M C 0.096 176.332 176.300 -0.106 0.000 1.151 382 M CA -0.025 55.235 55.300 -0.067 0.000 1.046 382 M CB 0.945 33.512 32.600 -0.056 0.000 1.647 382 M HN 0.511 nan 8.290 nan 0.000 0.451 383 E N 1.735 121.840 120.200 -0.158 0.000 2.222 383 E HA 0.350 4.701 4.350 0.001 0.000 0.267 383 E C -0.688 175.743 176.600 -0.282 0.000 0.963 383 E CA -0.692 55.502 56.400 -0.344 0.000 0.837 383 E CB 1.004 30.311 29.700 -0.655 0.000 1.183 383 E HN 0.993 nan 8.360 nan 0.000 0.403 384 H N -0.708 118.355 119.070 -0.011 0.000 3.395 384 H HA -0.159 4.398 4.556 0.001 0.000 0.222 384 H C -0.432 174.884 175.328 -0.020 0.000 1.099 384 H CA 0.431 56.471 56.048 -0.013 0.000 1.182 384 H CB -0.885 28.872 29.762 -0.008 0.000 1.188 384 H HN 0.237 nan 8.280 nan 0.000 0.317 385 I N 1.175 121.770 120.570 0.041 0.000 2.410 385 I HA 0.091 4.261 4.170 0.001 0.000 0.286 385 I C 1.383 177.494 176.117 -0.010 0.000 1.009 385 I CA -0.315 60.990 61.300 0.008 0.000 1.111 385 I CB 1.593 39.549 38.000 -0.073 0.000 1.262 385 I HN 0.117 nan 8.210 nan 0.000 0.443 386 K N 4.817 125.219 120.400 0.003 0.000 2.147 386 K HA 0.001 4.322 4.320 0.001 0.000 0.205 386 K C 0.328 176.935 176.600 0.013 0.000 1.049 386 K CA 1.243 57.529 56.287 -0.002 0.000 0.936 386 K CB 0.328 32.798 32.500 -0.050 0.000 0.722 386 K HN 0.507 nan 8.250 nan 0.000 0.446 387 N N 1.332 120.044 118.700 0.019 0.000 2.976 387 N HA 0.111 4.852 4.740 0.001 0.000 0.255 387 N C -2.339 173.136 175.510 -0.059 0.000 1.312 387 N CA -1.180 51.883 53.050 0.021 0.000 0.897 387 N CB 1.626 40.177 38.487 0.107 0.000 1.184 387 N HN 0.160 nan 8.380 nan 0.000 0.497 388 P HA -0.111 nan 4.420 nan 0.000 0.220 388 P C 1.604 178.862 177.300 -0.070 0.000 1.148 388 P CA 0.397 63.434 63.100 -0.104 0.000 0.803 388 P CB 0.705 32.367 31.700 -0.065 0.000 0.782 389 I N 0.394 120.950 120.570 -0.022 0.000 2.361 389 I HA -0.177 3.994 4.170 0.001 0.000 0.251 389 I C 1.998 178.130 176.117 0.025 0.000 1.133 389 I CA 1.598 62.903 61.300 0.007 0.000 1.413 389 I CB -0.765 37.249 38.000 0.023 0.000 1.073 389 I HN -0.172 nan 8.210 nan 0.000 0.424 390 S N -0.781 114.942 115.700 0.038 0.000 2.414 390 S HA -0.027 4.444 4.470 0.001 0.000 0.227 390 S C 2.003 176.649 174.600 0.077 0.000 1.022 390 S CA 1.084 59.367 58.200 0.138 0.000 0.958 390 S CB -0.154 63.242 63.200 0.326 0.000 0.797 390 S HN 0.344 nan 8.310 nan 0.000 0.493 391 V N 2.099 121.857 119.914 -0.261 0.000 2.453 391 V HA -0.100 4.021 4.120 0.001 0.000 0.247 391 V C 2.650 178.756 176.094 0.020 0.000 1.048 391 V CA 1.483 63.566 62.300 -0.361 0.000 1.049 391 V CB -1.203 30.323 31.823 -0.496 0.000 0.672 391 V HN 0.509 nan 8.190 nan 0.000 0.457 392 A N 0.529 123.351 122.820 0.004 0.000 1.908 392 A HA -0.279 4.042 4.320 0.001 0.000 0.218 392 A C 2.412 180.045 177.584 0.083 0.000 1.181 392 A CA 2.193 54.258 52.037 0.046 0.000 0.627 392 A CB -0.589 18.425 19.000 0.022 0.000 0.818 392 A HN 0.502 nan 8.150 nan 0.000 0.445 393 R N -0.419 120.136 120.500 0.092 0.000 2.120 393 R HA -0.062 4.279 4.340 0.001 0.000 0.234 393 R C 2.147 178.538 176.300 0.153 0.000 1.123 393 R CA 1.374 57.536 56.100 0.104 0.000 0.975 393 R CB -0.358 30.002 30.300 0.100 0.000 0.866 393 R HN 0.437 nan 8.270 nan 0.000 0.446 394 A N 0.099 123.059 122.820 0.233 0.000 1.929 394 A HA -0.037 4.284 4.320 0.001 0.000 0.216 394 A C 2.183 180.022 177.584 0.425 0.000 1.176 394 A CA 1.159 53.406 52.037 0.351 0.000 0.628 394 A CB -0.298 18.941 19.000 0.399 0.000 0.816 394 A HN 0.209 nan 8.150 nan 0.000 0.444 395 V N -0.088 120.011 119.914 0.308 0.000 2.295 395 V HA -0.322 3.799 4.120 0.001 0.000 0.246 395 V C 2.579 178.676 176.094 0.004 0.000 1.049 395 V CA 2.328 64.621 62.300 -0.012 0.000 1.024 395 V CB -0.659 31.129 31.823 -0.059 0.000 0.648 395 V HN 0.738 nan 8.190 nan 0.000 0.447 396 M N -0.078 119.555 119.600 0.054 0.000 2.067 396 M HA -0.230 4.251 4.480 0.001 0.000 0.260 396 M C 2.144 178.471 176.300 0.045 0.000 1.069 396 M CA 2.139 57.463 55.300 0.041 0.000 1.117 396 M CB -0.161 32.467 32.600 0.046 0.000 1.334 396 M HN 0.374 nan 8.290 nan 0.000 0.407 397 E N -0.548 119.698 120.200 0.076 0.000 2.230 397 E HA -0.082 4.269 4.350 0.001 0.000 0.192 397 E C 1.269 177.915 176.600 0.077 0.000 0.987 397 E CA 0.575 57.018 56.400 0.070 0.000 0.841 397 E CB 0.256 30.003 29.700 0.078 0.000 0.783 397 E HN 0.397 nan 8.360 nan 0.000 0.481 398 K N 0.530 121.003 120.400 0.122 0.000 2.374 398 K HA 0.108 4.429 4.320 0.001 0.000 0.202 398 K C 0.691 177.331 176.600 0.067 0.000 1.040 398 K CA 0.345 56.715 56.287 0.138 0.000 1.085 398 K CB 1.237 33.900 32.500 0.271 0.000 0.873 398 K HN 0.143 nan 8.250 nan 0.000 0.539 399 T N -2.099 112.431 114.554 -0.040 0.000 2.887 399 T HA 0.487 4.838 4.350 0.001 0.000 0.292 399 T C -2.516 172.065 174.700 -0.199 0.000 1.087 399 T CA -1.568 60.425 62.100 -0.178 0.000 1.009 399 T CB 2.384 71.040 68.868 -0.353 0.000 1.203 399 T HN -0.300 nan 8.240 nan 0.000 0.518 400 P HA 0.277 nan 4.420 nan 0.000 0.255 400 P C -0.316 176.836 177.300 -0.247 0.000 1.248 400 P CA 0.162 63.085 63.100 -0.294 0.000 0.807 400 P CB -0.142 31.350 31.700 -0.347 0.000 1.150 401 H N -1.687 117.334 119.070 -0.082 0.000 2.693 401 H HA 0.396 4.952 4.556 0.001 0.000 0.348 401 H C 0.861 176.144 175.328 -0.075 0.000 1.222 401 H CA -1.162 54.837 56.048 -0.082 0.000 1.270 401 H CB 1.910 31.603 29.762 -0.115 0.000 1.798 401 H HN -0.314 nan 8.280 nan 0.000 0.592 402 V N -1.830 118.137 119.914 0.089 0.000 3.502 402 V HA 0.362 4.483 4.120 0.001 0.000 0.288 402 V C 0.127 176.229 176.094 0.013 0.000 1.461 402 V CA -0.010 62.312 62.300 0.036 0.000 1.029 402 V CB 0.170 32.019 31.823 0.044 0.000 0.843 402 V HN 0.580 nan 8.190 nan 0.000 0.438 403 M N 1.428 121.026 119.600 -0.003 0.000 2.284 403 M HA 0.619 5.100 4.480 0.001 0.000 0.281 403 M C -2.567 173.696 176.300 -0.061 0.000 1.083 403 M CA -0.411 54.872 55.300 -0.028 0.000 0.965 403 M CB 2.380 34.967 32.600 -0.022 0.000 1.717 403 M HN 0.157 nan 8.290 nan 0.000 0.479 404 L N 5.594 126.782 121.223 -0.057 0.000 2.386 404 L HA 0.902 5.243 4.340 0.001 0.000 0.271 404 L C -0.738 176.109 176.870 -0.037 0.000 0.993 404 L CA -1.078 53.725 54.840 -0.061 0.000 0.819 404 L CB 2.132 44.151 42.059 -0.067 0.000 1.294 404 L HN 0.627 nan 8.230 nan 0.000 0.414 405 V N -0.705 119.186 119.914 -0.039 0.000 3.040 405 V HA 1.019 5.140 4.120 0.001 0.000 0.312 405 V C 0.398 176.475 176.094 -0.029 0.000 1.115 405 V CA 0.245 62.523 62.300 -0.036 0.000 0.998 405 V CB 1.239 33.033 31.823 -0.048 0.000 1.042 405 V HN 0.991 nan 8.190 nan 0.000 0.433 406 G N 2.164 110.943 108.800 -0.035 0.000 2.582 406 G HA2 -0.288 3.672 3.960 0.001 0.000 0.288 406 G HA3 -0.288 3.672 3.960 0.001 0.000 0.288 406 G C 0.295 175.195 174.900 0.001 0.000 1.247 406 G CA 0.910 45.994 45.100 -0.027 0.000 0.972 406 G HN 1.045 nan 8.290 nan 0.000 0.557 407 D N 0.582 120.991 120.400 0.015 0.000 2.133 407 D HA -0.103 4.538 4.640 0.001 0.000 0.192 407 D C 2.560 178.888 176.300 0.047 0.000 1.001 407 D CA 2.501 56.523 54.000 0.037 0.000 0.844 407 D CB -1.086 39.738 40.800 0.040 0.000 0.944 407 D HN 0.813 nan 8.370 nan 0.000 0.447 408 G N 0.593 109.416 108.800 0.038 0.000 2.442 408 G HA2 -0.197 3.764 3.960 0.001 0.000 0.219 408 G HA3 -0.197 3.764 3.960 0.001 0.000 0.219 408 G C 1.713 176.668 174.900 0.090 0.000 1.141 408 G CA 1.353 46.486 45.100 0.055 0.000 0.763 408 G HN 0.432 nan 8.290 nan 0.000 0.554 409 A N 0.407 123.266 122.820 0.064 0.000 1.902 409 A HA 0.079 4.400 4.320 0.001 0.000 0.217 409 A C 2.344 179.994 177.584 0.111 0.000 1.181 409 A CA 1.688 53.780 52.037 0.093 0.000 0.623 409 A CB -0.427 18.591 19.000 0.031 0.000 0.818 409 A HN 0.479 nan 8.150 nan 0.000 0.443 410 L N 0.164 121.427 121.223 0.066 0.000 2.056 410 L HA -0.125 4.216 4.340 0.001 0.000 0.207 410 L C 2.097 179.015 176.870 0.080 0.000 1.078 410 L CA 2.479 57.354 54.840 0.058 0.000 0.749 410 L CB -0.797 41.303 42.059 0.069 0.000 0.901 410 L HN 0.521 nan 8.230 nan 0.000 0.433 411 E N -1.054 119.206 120.200 0.101 0.000 2.058 411 E HA -0.281 4.069 4.350 0.001 0.000 0.194 411 E C 2.019 178.702 176.600 0.139 0.000 0.997 411 E CA 1.740 58.203 56.400 0.106 0.000 0.801 411 E CB -0.417 29.345 29.700 0.104 0.000 0.746 411 E HN 0.548 nan 8.360 nan 0.000 0.450 412 F N 1.489 121.460 119.950 0.035 0.000 2.102 412 F HA -0.164 4.364 4.527 0.001 0.000 0.298 412 F C 2.177 178.020 175.800 0.071 0.000 1.105 412 F CA 1.421 59.449 58.000 0.046 0.000 1.239 412 F CB -0.628 38.392 39.000 0.034 0.000 0.991 412 F HN -0.038 nan 8.300 nan 0.000 0.474 413 A N 1.029 123.772 122.820 -0.129 0.000 1.892 413 A HA -0.198 4.122 4.320 0.001 0.000 0.218 413 A C 2.360 179.961 177.584 0.027 0.000 1.188 413 A CA 2.134 54.056 52.037 -0.193 0.000 0.631 413 A CB -1.365 17.511 19.000 -0.208 0.000 0.822 413 A HN 0.528 nan 8.150 nan 0.000 0.447 414 L N 0.362 121.598 121.223 0.021 0.000 2.083 414 L HA -0.180 4.161 4.340 0.001 0.000 0.209 414 L C 2.955 179.821 176.870 -0.007 0.000 1.083 414 L CA 1.576 56.438 54.840 0.037 0.000 0.752 414 L CB -0.563 41.517 42.059 0.036 0.000 0.899 414 L HN 0.638 nan 8.230 nan 0.000 0.433 415 S N -1.094 114.580 115.700 -0.044 0.000 2.447 415 S HA -0.150 4.321 4.470 0.001 0.000 0.233 415 S C 1.713 176.250 174.600 -0.105 0.000 1.006 415 S CA 0.619 58.788 58.200 -0.051 0.000 0.957 415 S CB -0.131 63.067 63.200 -0.004 0.000 0.773 415 S HN 0.411 nan 8.310 nan 0.000 0.507 416 Q N 0.468 120.164 119.800 -0.173 0.000 2.280 416 Q HA 0.307 4.647 4.340 0.001 0.000 0.201 416 Q C 1.372 177.266 176.000 -0.176 0.000 0.890 416 Q CA 0.601 56.303 55.803 -0.168 0.000 0.947 416 Q CB 0.265 28.876 28.738 -0.211 0.000 1.081 416 Q HN 0.795 nan 8.270 nan 0.000 0.502 417 G N 0.545 109.271 108.800 -0.122 0.000 2.175 417 G HA2 -0.263 3.697 3.960 0.001 0.000 0.244 417 G HA3 -0.263 3.697 3.960 0.001 0.000 0.244 417 G C -0.022 174.751 174.900 -0.211 0.000 0.982 417 G CA -0.332 44.661 45.100 -0.178 0.000 0.641 417 G HN 0.288 nan 8.290 nan 0.000 0.527 418 F N 1.368 121.256 119.950 -0.104 0.000 2.496 418 F HA 0.516 5.044 4.527 0.001 0.000 0.344 418 F C 1.098 176.862 175.800 -0.061 0.000 1.155 418 F CA 0.054 58.007 58.000 -0.079 0.000 1.302 418 F CB 0.682 39.634 39.000 -0.080 0.000 1.159 418 F HN -0.210 nan 8.300 nan 0.000 0.595 419 K N 2.040 122.511 120.400 0.119 0.000 2.159 419 K HA 0.234 4.555 4.320 0.001 0.000 0.266 419 K C -0.465 176.169 176.600 0.055 0.000 0.975 419 K CA -0.908 55.409 56.287 0.049 0.000 0.865 419 K CB 1.683 34.183 32.500 -0.000 0.000 1.087 419 K HN 0.510 nan 8.250 nan 0.000 0.446 420 K N 2.598 123.016 120.400 0.030 0.000 2.350 420 K HA 0.069 4.390 4.320 0.001 0.000 0.279 420 K C -0.613 175.982 176.600 -0.008 0.000 1.027 420 K CA 0.346 56.647 56.287 0.024 0.000 0.969 420 K CB 0.568 33.052 32.500 -0.026 0.000 0.954 420 K HN 0.519 nan 8.250 nan 0.000 0.474 421 E N 2.468 122.676 120.200 0.014 0.000 2.413 421 E HA 0.087 4.438 4.350 0.001 0.000 0.277 421 E C -1.446 175.175 176.600 0.035 0.000 0.958 421 E CA -1.167 55.219 56.400 -0.022 0.000 0.779 421 E CB 1.119 30.768 29.700 -0.085 0.000 1.278 421 E HN 0.468 nan 8.360 nan 0.000 0.456 422 N N 1.810 120.524 118.700 0.022 0.000 2.406 422 N HA 0.125 4.866 4.740 0.001 0.000 0.251 422 N C 0.115 175.708 175.510 0.139 0.000 1.069 422 N CA 0.036 53.144 53.050 0.096 0.000 0.947 422 N CB 0.465 38.997 38.487 0.075 0.000 1.111 422 N HN 0.540 nan 8.380 nan 0.000 0.497 423 L N 2.088 123.414 121.223 0.171 0.000 2.509 423 L HA 0.159 4.500 4.340 0.001 0.000 0.222 423 L C 0.643 177.652 176.870 0.231 0.000 1.123 423 L CA -0.023 54.968 54.840 0.251 0.000 0.856 423 L CB -0.119 42.028 42.059 0.146 0.000 0.985 423 L HN 0.422 nan 8.230 nan 0.000 0.456 424 L N 1.863 123.170 121.223 0.139 0.000 2.342 424 L HA 0.176 4.517 4.340 0.001 0.000 0.285 424 L C 0.795 177.724 176.870 0.098 0.000 1.095 424 L CA 0.052 54.938 54.840 0.076 0.000 0.843 424 L CB 0.559 42.638 42.059 0.034 0.000 1.201 424 L HN 0.075 nan 8.230 nan 0.000 0.445 425 T N 1.671 116.249 114.554 0.040 0.000 2.788 425 T HA 0.460 4.811 4.350 0.001 0.000 0.287 425 T C 1.377 176.102 174.700 0.042 0.000 1.007 425 T CA -0.179 61.928 62.100 0.012 0.000 1.005 425 T CB 1.093 69.880 68.868 -0.134 0.000 1.012 425 T HN 0.664 nan 8.240 nan 0.000 0.530 426 A N 0.025 122.871 122.820 0.044 0.000 1.933 426 A HA -0.096 4.225 4.320 0.001 0.000 0.218 426 A C 2.306 179.927 177.584 0.061 0.000 1.175 426 A CA 1.906 53.978 52.037 0.059 0.000 0.628 426 A CB -1.137 17.892 19.000 0.049 0.000 0.814 426 A HN 1.053 nan 8.150 nan 0.000 0.444 427 E N -0.101 120.119 120.200 0.033 0.000 2.051 427 E HA -0.160 4.191 4.350 0.001 0.000 0.192 427 E C 2.072 178.717 176.600 0.074 0.000 0.991 427 E CA 1.481 57.904 56.400 0.039 0.000 0.799 427 E CB -0.141 29.561 29.700 0.003 0.000 0.748 427 E HN 0.529 nan 8.360 nan 0.000 0.449 428 S N 0.425 116.162 115.700 0.062 0.000 2.383 428 S HA -0.175 4.296 4.470 0.001 0.000 0.227 428 S C 1.807 176.532 174.600 0.210 0.000 1.026 428 S CA 1.205 59.469 58.200 0.106 0.000 0.981 428 S CB -0.215 63.007 63.200 0.038 0.000 0.818 428 S HN 0.370 nan 8.310 nan 0.000 0.472 429 E N 1.369 121.685 120.200 0.193 0.000 2.072 429 E HA -0.184 4.167 4.350 0.001 0.000 0.191 429 E C 2.108 178.892 176.600 0.306 0.000 0.985 429 E CA 1.019 57.601 56.400 0.303 0.000 0.801 429 E CB -0.063 29.773 29.700 0.228 0.000 0.750 429 E HN 0.391 nan 8.360 nan 0.000 0.452 430 K N 0.598 121.111 120.400 0.188 0.000 2.002 430 K HA -0.215 4.106 4.320 0.001 0.000 0.209 430 K C 2.023 178.711 176.600 0.148 0.000 1.048 430 K CA 1.849 58.215 56.287 0.133 0.000 0.930 430 K CB -0.037 32.518 32.500 0.091 0.000 0.714 430 K HN 0.127 nan 8.250 nan 0.000 0.438 431 E N -0.525 119.789 120.200 0.191 0.000 2.085 431 E HA -0.233 4.118 4.350 0.001 0.000 0.194 431 E C 1.681 178.459 176.600 0.297 0.000 0.994 431 E CA 1.415 57.953 56.400 0.229 0.000 0.801 431 E CB -0.234 29.622 29.700 0.260 0.000 0.743 431 E HN 0.486 nan 8.360 nan 0.000 0.453 432 W N 2.145 123.553 121.300 0.180 0.000 2.355 432 W HA -0.152 4.509 4.660 0.001 0.000 0.309 432 W C 1.686 178.270 176.519 0.108 0.000 1.206 432 W CA 1.378 58.805 57.345 0.138 0.000 1.284 432 W CB -0.082 29.496 29.460 0.197 0.000 1.145 432 W HN -0.183 nan 8.180 nan 0.000 0.502 433 K N -0.201 120.076 120.400 -0.204 0.000 2.147 433 K HA -0.230 4.091 4.320 0.001 0.000 0.205 433 K C 1.868 178.310 176.600 -0.262 0.000 1.049 433 K CA 1.701 57.721 56.287 -0.446 0.000 0.936 433 K CB -0.317 32.046 32.500 -0.228 0.000 0.722 433 K HN 0.068 nan 8.250 nan 0.000 0.446 434 E N 0.586 120.727 120.200 -0.098 0.000 2.047 434 E HA -0.203 4.148 4.350 0.001 0.000 0.191 434 E C 1.633 178.181 176.600 -0.087 0.000 0.987 434 E CA 1.206 57.568 56.400 -0.064 0.000 0.799 434 E CB -0.333 29.377 29.700 0.015 0.000 0.752 434 E HN 0.384 nan 8.360 nan 0.000 0.449 435 W N 0.769 121.911 121.300 -0.265 0.000 2.363 435 W HA -0.110 4.551 4.660 0.001 0.000 0.296 435 W C 1.644 177.965 176.519 -0.331 0.000 1.212 435 W CA 1.536 58.680 57.345 -0.336 0.000 1.260 435 W CB -0.262 28.778 29.460 -0.701 0.000 1.131 435 W HN 0.118 nan 8.180 nan 0.000 0.530 436 L N 0.950 121.956 121.223 -0.363 0.000 2.187 436 L HA -0.266 4.075 4.340 0.001 0.000 0.213 436 L C 2.463 179.045 176.870 -0.481 0.000 1.100 436 L CA 1.569 56.107 54.840 -0.504 0.000 0.765 436 L CB -0.763 41.004 42.059 -0.487 0.000 0.904 436 L HN -0.004 nan 8.230 nan 0.000 0.437 437 K N -0.502 119.671 120.400 -0.377 0.000 2.127 437 K HA -0.205 4.116 4.320 0.001 0.000 0.208 437 K C 1.838 178.254 176.600 -0.306 0.000 1.047 437 K CA 2.091 58.208 56.287 -0.284 0.000 0.927 437 K CB -0.223 32.152 32.500 -0.208 0.000 0.716 437 K HN 0.509 nan 8.250 nan 0.000 0.450 438 T N -4.254 110.049 114.554 -0.419 0.000 2.959 438 T HA 0.112 4.462 4.350 0.001 0.000 0.254 438 T C 0.525 174.910 174.700 -0.524 0.000 1.003 438 T CA -0.129 61.747 62.100 -0.374 0.000 0.950 438 T CB 0.404 69.105 68.868 -0.278 0.000 1.090 438 T HN -0.018 nan 8.240 nan 0.000 0.503 439 S N 2.287 117.396 115.700 -0.985 0.000 3.550 439 S HA -0.131 4.340 4.470 0.001 0.000 0.372 439 S C -0.327 173.875 174.600 -0.664 0.000 0.966 439 S CA 0.225 57.586 58.200 -1.399 0.000 1.229 439 S CB -1.301 61.471 63.200 -0.713 0.000 0.917 439 S HN 0.658 nan 8.310 nan 0.000 0.496 440 Q N 0.997 120.504 119.800 -0.489 0.000 2.430 440 Q HA 0.252 4.593 4.340 0.001 0.000 0.245 440 Q C -0.315 175.965 176.000 0.467 0.000 1.021 440 Q CA -0.322 55.503 55.803 0.036 0.000 0.867 440 Q CB 0.590 29.323 28.738 -0.010 0.000 1.210 440 Q HN 0.562 nan 8.270 nan 0.000 0.487 441 Y N 3.149 123.710 120.300 0.435 0.000 2.650 441 Y HA 0.007 4.558 4.550 0.002 0.000 0.342 441 Y C -0.376 175.685 175.900 0.268 0.000 1.110 441 Y CA 0.395 58.766 58.100 0.452 0.000 1.438 441 Y CB 0.325 38.987 38.460 0.337 0.000 1.181 441 Y HN 0.229 nan 8.280 nan 0.000 0.526 442 K N 8.233 128.525 120.400 -0.180 0.000 2.579 442 K HA 0.286 4.607 4.320 0.001 0.000 0.225 442 K C -2.726 173.669 176.600 -0.342 0.000 0.992 442 K CA -1.846 54.318 56.287 -0.205 0.000 1.018 442 K CB 1.132 33.631 32.500 -0.002 0.000 1.249 442 K HN 0.431 nan 8.250 nan 0.000 0.489 443 P HA -0.037 nan 4.420 nan 0.000 0.257 443 P C -0.586 176.713 177.300 -0.003 0.000 1.227 443 P CA 0.043 62.970 63.100 -0.289 0.000 0.981 443 P CB 0.101 31.734 31.700 -0.112 0.000 1.044 444 I N 5.049 125.571 120.570 -0.080 0.000 2.354 444 I HA 0.315 4.486 4.170 0.001 0.000 0.292 444 I C -0.961 175.108 176.117 -0.080 0.000 0.989 444 I CA -0.773 60.516 61.300 -0.020 0.000 1.188 444 I CB 1.736 39.724 38.000 -0.020 0.000 1.342 444 I HN -0.086 nan 8.210 nan 0.000 0.457 445 V N 8.482 128.357 119.914 -0.065 0.000 2.525 445 V HA 0.561 4.682 4.120 0.001 0.000 0.299 445 V C -0.665 175.437 176.094 0.014 0.000 1.034 445 V CA -0.511 61.736 62.300 -0.089 0.000 0.863 445 V CB 1.776 33.458 31.823 -0.235 0.000 0.999 445 V HN 0.954 nan 8.190 nan 0.000 0.423 446 N N 3.496 122.169 118.700 -0.046 0.000 3.373 446 N HA 0.245 4.985 4.740 0.001 0.000 0.275 446 N C 0.684 176.127 175.510 -0.112 0.000 1.489 446 N CA -0.454 52.620 53.050 0.040 0.000 0.872 446 N CB 0.348 38.854 38.487 0.031 0.000 1.555 446 N HN 0.428 nan 8.380 nan 0.000 0.500 447 I N -2.568 118.036 120.570 0.057 0.000 2.290 447 I HA -0.198 3.973 4.170 0.001 0.000 0.253 447 I C 0.267 176.287 176.117 -0.161 0.000 1.112 447 I CA 1.998 63.306 61.300 0.014 0.000 1.377 447 I CB -1.030 37.001 38.000 0.053 0.000 1.060 447 I HN 0.714 nan 8.210 nan 0.000 0.428 448 E N 0.638 120.750 120.200 -0.146 0.000 2.603 448 E HA 0.267 4.618 4.350 0.001 0.000 0.211 448 E C -0.410 176.096 176.600 -0.155 0.000 0.995 448 E CA -0.182 56.136 56.400 -0.136 0.000 0.990 448 E CB 0.414 30.074 29.700 -0.067 0.000 1.036 448 E HN 0.537 nan 8.360 nan 0.000 0.475 449 N N 0.540 119.105 118.700 -0.226 0.000 2.277 449 N HA 0.056 4.797 4.740 0.001 0.000 0.286 449 N C -0.909 174.458 175.510 -0.237 0.000 1.140 449 N CA -0.549 52.395 53.050 -0.177 0.000 0.799 449 N CB 1.367 39.796 38.487 -0.098 0.000 1.596 449 N HN 0.162 nan 8.380 nan 0.000 0.473 450 H N 1.281 120.190 119.070 -0.269 0.000 2.385 450 H HA -0.194 4.363 4.556 0.001 0.000 0.319 450 H C -1.001 174.114 175.328 -0.356 0.000 0.985 450 H CA 0.541 56.436 56.048 -0.256 0.000 1.067 450 H CB -0.784 28.844 29.762 -0.224 0.000 1.610 450 H HN 0.381 nan 8.280 nan 0.000 0.361 451 N N 2.582 120.938 118.700 -0.574 0.000 2.699 451 N HA 0.090 4.831 4.740 0.001 0.000 0.232 451 N C 0.058 175.492 175.510 -0.127 0.000 1.027 451 N CA 0.220 52.786 53.050 -0.806 0.000 0.920 451 N CB 1.270 39.199 38.487 -0.931 0.000 1.148 451 N HN 0.521 nan 8.380 nan 0.000 0.509 452 T N -0.980 113.527 114.554 -0.078 0.000 2.754 452 T HA 0.470 4.821 4.350 0.001 0.000 0.286 452 T C 0.399 175.353 174.700 0.424 0.000 0.997 452 T CA -0.657 61.488 62.100 0.075 0.000 0.982 452 T CB 0.946 69.817 68.868 0.006 0.000 1.027 452 T HN 0.326 nan 8.240 nan 0.000 0.529 453 I N 0.666 121.394 120.570 0.265 0.000 2.418 453 I HA 0.646 4.817 4.170 0.001 0.000 0.287 453 I C -0.018 176.225 176.117 0.210 0.000 1.008 453 I CA -0.686 60.821 61.300 0.345 0.000 1.104 453 I CB 1.041 39.150 38.000 0.182 0.000 1.264 453 I HN 0.947 nan 8.210 nan 0.000 0.438 454 G N 7.548 116.484 108.800 0.226 0.000 2.461 454 G HA2 0.650 4.611 3.960 0.001 0.000 0.323 454 G HA3 0.650 4.611 3.960 0.001 0.000 0.323 454 G C -1.371 173.617 174.900 0.147 0.000 1.229 454 G CA -0.651 44.540 45.100 0.152 0.000 0.941 454 G HN 0.609 nan 8.290 nan 0.000 0.477 455 M N 2.864 122.531 119.600 0.111 0.000 2.324 455 M HA 0.665 5.145 4.480 0.001 0.000 0.288 455 M C -1.506 174.838 176.300 0.074 0.000 1.097 455 M CA -0.974 54.386 55.300 0.101 0.000 0.928 455 M CB 2.144 34.802 32.600 0.098 0.000 1.648 455 M HN 0.576 nan 8.290 nan 0.000 0.460 456 I N 1.611 122.222 120.570 0.069 0.000 2.647 456 I HA 1.031 5.202 4.170 0.001 0.000 0.295 456 I C -1.260 174.889 176.117 0.053 0.000 1.078 456 I CA -0.722 60.608 61.300 0.049 0.000 1.048 456 I CB 2.088 40.115 38.000 0.045 0.000 1.239 456 I HN 0.765 nan 8.210 nan 0.000 0.421 457 A N 4.783 127.628 122.820 0.040 0.000 2.587 457 A HA 0.840 5.161 4.320 0.001 0.000 0.293 457 A C -1.923 175.682 177.584 0.035 0.000 1.087 457 A CA -0.600 51.468 52.037 0.052 0.000 0.692 457 A CB 2.073 21.107 19.000 0.056 0.000 1.291 457 A HN 0.783 nan 8.150 nan 0.000 0.407 458 L N 2.050 123.303 121.223 0.050 0.000 2.343 458 L HA 0.608 4.949 4.340 0.001 0.000 0.278 458 L C -0.473 176.414 176.870 0.029 0.000 0.996 458 L CA -0.353 54.510 54.840 0.037 0.000 0.831 458 L CB 1.149 43.242 42.059 0.057 0.000 1.232 458 L HN 0.858 nan 8.230 nan 0.000 0.413 459 D N 3.594 123.993 120.400 -0.001 0.000 0.000 459 D HA 0.361 5.002 4.640 0.001 0.000 0.000 459 D C 1.099 177.383 176.300 -0.026 0.000 0.000 459 D CA 0.071 54.053 54.000 -0.030 0.000 0.000 459 D CB 0.715 41.486 40.800 -0.048 0.000 0.000 459 D HN 0.525 nan 8.370 nan 0.000 0.000 460 A N -0.833 121.955 122.820 -0.054 0.000 2.070 460 A HA -0.209 4.112 4.320 0.001 0.000 0.220 460 A C 1.912 179.483 177.584 -0.022 0.000 1.159 460 A CA 1.354 53.367 52.037 -0.040 0.000 0.656 460 A CB -0.817 18.144 19.000 -0.066 0.000 0.800 460 A HN 0.616 nan 8.150 nan 0.000 0.453 461 Q N -1.730 118.056 119.800 -0.023 0.000 2.403 461 Q HA 0.263 4.604 4.340 0.001 0.000 0.203 461 Q C 1.044 177.041 176.000 -0.005 0.000 0.932 461 Q CA 0.371 56.166 55.803 -0.014 0.000 0.945 461 Q CB 0.138 28.866 28.738 -0.017 0.000 1.045 461 Q HN 0.859 nan 8.270 nan 0.000 0.511 462 G N 1.294 110.093 108.800 -0.001 0.000 2.132 462 G HA2 -0.194 3.767 3.960 0.001 0.000 0.228 462 G HA3 -0.194 3.767 3.960 0.001 0.000 0.228 462 G C -0.366 174.535 174.900 0.002 0.000 1.000 462 G CA -0.261 44.843 45.100 0.007 0.000 0.693 462 G HN 0.209 nan 8.290 nan 0.000 0.515 463 N N -0.211 118.486 118.700 -0.006 0.000 2.443 463 N HA 0.697 5.437 4.740 0.001 0.000 0.295 463 N C 0.190 175.689 175.510 -0.017 0.000 1.076 463 N CA -0.318 52.724 53.050 -0.014 0.000 0.919 463 N CB 1.623 40.100 38.487 -0.018 0.000 1.176 463 N HN 0.253 nan 8.380 nan 0.000 0.487 464 L N 0.658 121.862 121.223 -0.031 0.000 2.344 464 L HA 0.588 4.928 4.340 0.001 0.000 0.272 464 L C 0.284 177.119 176.870 -0.059 0.000 1.035 464 L CA -0.269 54.548 54.840 -0.038 0.000 0.807 464 L CB 1.420 43.448 42.059 -0.051 0.000 1.237 464 L HN 0.403 nan 8.230 nan 0.000 0.442 465 S N -0.326 115.347 115.700 -0.046 0.000 2.588 465 S HA 0.848 5.318 4.470 0.001 0.000 0.269 465 S C -0.723 173.859 174.600 -0.031 0.000 1.157 465 S CA -0.582 57.587 58.200 -0.052 0.000 0.824 465 S CB 2.168 65.348 63.200 -0.034 0.000 1.126 465 S HN 0.874 nan 8.310 nan 0.000 0.464 466 G N -0.160 108.622 108.800 -0.030 0.000 2.692 466 G HA2 0.824 4.785 3.960 0.001 0.000 0.291 466 G HA3 0.824 4.785 3.960 0.001 0.000 0.291 466 G C -1.795 173.112 174.900 0.012 0.000 1.423 466 G CA -0.201 44.899 45.100 -0.000 0.000 0.843 466 G HN 1.050 nan 8.290 nan 0.000 0.486 467 A N -1.051 121.790 122.820 0.035 0.000 2.520 467 A HA 0.747 5.068 4.320 0.001 0.000 0.298 467 A C -1.201 176.417 177.584 0.056 0.000 1.051 467 A CA -0.501 51.560 52.037 0.040 0.000 0.690 467 A CB 1.577 20.600 19.000 0.038 0.000 1.281 467 A HN 1.819 nan 8.150 nan 0.000 0.402 468 C N 1.122 120.454 119.300 0.053 0.000 2.551 468 C HA 0.918 5.379 4.460 0.001 0.000 0.332 468 C C -0.287 174.731 174.990 0.046 0.000 1.139 468 C CA 0.320 59.376 59.018 0.064 0.000 1.328 468 C CB 0.757 28.541 27.740 0.073 0.000 1.903 468 C HN 1.251 nan 8.230 nan 0.000 0.459 469 T N 3.060 117.638 114.554 0.041 0.000 2.956 469 T HA 0.787 5.137 4.350 0.001 0.000 0.312 469 T C -0.923 173.779 174.700 0.004 0.000 1.151 469 T CA -0.024 62.086 62.100 0.016 0.000 1.024 469 T CB 1.885 70.754 68.868 0.003 0.000 1.140 469 T HN 1.019 nan 8.240 nan 0.000 0.473 470 T N 0.446 114.997 114.554 -0.005 0.000 2.749 470 T HA 0.514 4.865 4.350 0.001 0.000 0.310 470 T C 0.385 175.075 174.700 -0.016 0.000 1.496 470 T CA 0.177 62.266 62.100 -0.018 0.000 1.006 470 T CB 1.011 69.879 68.868 0.000 0.000 1.457 470 T HN 0.759 nan 8.240 nan 0.000 0.497 471 S N 0.479 116.166 115.700 -0.021 0.000 2.539 471 S HA 0.578 5.048 4.470 0.001 0.000 0.221 471 S C 1.245 175.841 174.600 -0.007 0.000 0.987 471 S CA 0.485 58.668 58.200 -0.027 0.000 0.929 471 S CB -0.403 62.767 63.200 -0.050 0.000 0.832 471 S HN 1.936 nan 8.310 nan 0.000 0.492 472 G N 2.175 111.011 108.800 0.061 0.000 2.828 472 G HA2 -0.158 3.802 3.960 0.001 0.000 0.463 472 G HA3 -0.158 3.802 3.960 0.001 0.000 0.463 472 G C -0.353 174.606 174.900 0.098 0.000 1.394 472 G CA -0.537 44.633 45.100 0.116 0.000 0.862 472 G HN 0.281 nan 8.290 nan 0.000 0.540 473 M N 1.059 120.629 119.600 -0.050 0.000 2.303 473 M HA 0.427 4.908 4.480 0.001 0.000 0.350 473 M C 1.361 177.560 176.300 -0.169 0.000 1.518 473 M CA 0.243 55.399 55.300 -0.240 0.000 1.070 473 M CB -0.039 32.477 32.600 -0.140 0.000 1.910 473 M HN 1.531 nan 8.290 nan 0.000 0.458 474 A N 5.202 127.845 122.820 -0.296 0.000 2.548 474 A HA 0.115 4.436 4.320 0.001 0.000 0.247 474 A C 0.064 177.273 177.584 -0.625 0.000 1.067 474 A CA 0.172 51.822 52.037 -0.646 0.000 0.757 474 A CB -0.783 17.695 19.000 -0.870 0.000 0.996 474 A HN 0.948 nan 8.150 nan 0.000 0.504 475 Y N -0.664 119.481 120.300 -0.259 0.000 4.272 475 Y HA -0.285 4.266 4.550 0.001 0.000 0.232 475 Y C 1.081 176.861 175.900 -0.200 0.000 1.149 475 Y CA 0.842 58.677 58.100 -0.442 0.000 1.961 475 Y CB -2.166 35.563 38.460 -1.217 0.000 1.611 475 Y HN 0.888 nan 8.280 nan 0.000 0.682 476 K N 0.469 120.836 120.400 -0.054 0.000 2.230 476 K HA 0.407 4.728 4.320 0.001 0.000 0.253 476 K C 0.408 176.917 176.600 -0.152 0.000 1.008 476 K CA -0.563 55.615 56.287 -0.182 0.000 0.910 476 K CB 0.723 33.169 32.500 -0.089 0.000 0.994 476 K HN 0.209 nan 8.250 nan 0.000 0.495 477 M N 1.706 121.192 119.600 -0.189 0.000 2.248 477 M HA -0.017 4.464 4.480 0.001 0.000 0.337 477 M C 0.338 176.643 176.300 0.007 0.000 1.121 477 M CA -0.130 55.132 55.300 -0.064 0.000 1.155 477 M CB 0.068 32.622 32.600 -0.078 0.000 1.514 477 M HN 0.620 nan 8.290 nan 0.000 0.452 478 H N 0.966 120.013 119.070 -0.040 0.000 3.034 478 H HA 0.201 4.758 4.556 0.001 0.000 0.324 478 H C 1.038 176.341 175.328 -0.041 0.000 1.015 478 H CA 1.481 57.505 56.048 -0.040 0.000 1.429 478 H CB 0.236 29.986 29.762 -0.020 0.000 1.429 478 H HN 0.764 nan 8.280 nan 0.000 0.585 479 G N 4.292 112.840 108.800 -0.419 0.000 2.176 479 G HA2 -0.280 3.680 3.960 0.001 0.000 0.253 479 G HA3 -0.280 3.680 3.960 0.001 0.000 0.253 479 G C 0.659 175.458 174.900 -0.167 0.000 0.979 479 G CA 0.154 45.036 45.100 -0.363 0.000 0.641 479 G HN 0.835 nan 8.290 nan 0.000 0.530 480 R N 0.676 121.109 120.500 -0.113 0.000 2.537 480 R HA 0.444 4.785 4.340 0.001 0.000 0.280 480 R C -0.590 175.677 176.300 -0.054 0.000 1.058 480 R CA 0.333 56.389 56.100 -0.073 0.000 1.057 480 R CB 0.686 30.945 30.300 -0.068 0.000 0.973 480 R HN 0.289 nan 8.270 nan 0.000 0.438 481 V N 4.107 124.001 119.914 -0.035 0.000 2.656 481 V HA 0.509 4.630 4.120 0.001 0.000 0.307 481 V C 0.846 176.946 176.094 0.009 0.000 1.051 481 V CA -0.449 61.842 62.300 -0.016 0.000 0.893 481 V CB 1.830 33.640 31.823 -0.021 0.000 0.999 481 V HN 0.982 nan 8.190 nan 0.000 0.426 482 G N 1.885 110.702 108.800 0.029 0.000 2.782 482 G HA2 0.309 4.270 3.960 0.001 0.000 0.201 482 G HA3 0.309 4.270 3.960 0.001 0.000 0.201 482 G C 0.544 175.477 174.900 0.056 0.000 1.374 482 G CA 0.474 45.605 45.100 0.052 0.000 1.039 482 G HN 0.692 nan 8.290 nan 0.000 0.576 483 D N -0.887 119.556 120.400 0.072 0.000 2.305 483 D HA -0.030 4.611 4.640 0.001 0.000 0.206 483 D C 2.097 178.440 176.300 0.073 0.000 0.974 483 D CA 0.925 54.968 54.000 0.072 0.000 0.871 483 D CB -0.324 40.523 40.800 0.079 0.000 0.947 483 D HN 0.180 nan 8.370 nan 0.000 0.516 484 S N 1.342 117.084 115.700 0.071 0.000 2.387 484 S HA -0.081 4.390 4.470 0.001 0.000 0.230 484 S C -0.889 173.745 174.600 0.056 0.000 1.035 484 S CA 1.543 59.783 58.200 0.066 0.000 1.014 484 S CB -0.779 62.457 63.200 0.059 0.000 0.836 484 S HN 0.477 nan 8.310 nan 0.000 0.466 485 P HA 0.328 nan 4.420 nan 0.000 0.274 485 P C -0.164 177.161 177.300 0.043 0.000 1.352 485 P CA 0.178 63.300 63.100 0.037 0.000 0.947 485 P CB 0.018 31.730 31.700 0.019 0.000 1.437 486 I N 1.902 122.505 120.570 0.055 0.000 2.304 486 I HA 0.201 4.372 4.170 0.001 0.000 0.291 486 I C 0.819 176.990 176.117 0.089 0.000 1.018 486 I CA -1.062 60.274 61.300 0.059 0.000 1.260 486 I CB 1.080 39.110 38.000 0.051 0.000 1.390 486 I HN -0.241 nan 8.210 nan 0.000 0.475 487 I N 5.897 126.527 120.570 0.099 0.000 2.668 487 I HA 0.052 4.223 4.170 0.001 0.000 0.285 487 I C 1.417 177.641 176.117 0.177 0.000 1.168 487 I CA 1.017 62.415 61.300 0.165 0.000 1.424 487 I CB 0.059 38.161 38.000 0.170 0.000 1.377 487 I HN 0.999 nan 8.210 nan 0.000 0.560 488 G N 4.706 113.663 108.800 0.262 0.000 2.258 488 G HA2 -0.250 3.711 3.960 0.001 0.000 0.233 488 G HA3 -0.250 3.711 3.960 0.001 0.000 0.233 488 G C 0.738 175.709 174.900 0.118 0.000 1.006 488 G CA 0.646 45.814 45.100 0.114 0.000 0.620 488 G HN 0.807 nan 8.290 nan 0.000 0.511 489 A N 0.099 122.998 122.820 0.133 0.000 2.265 489 A HA 0.673 4.994 4.320 0.001 0.000 0.226 489 A C 2.526 180.214 177.584 0.174 0.000 1.937 489 A CA 1.471 53.591 52.037 0.138 0.000 0.771 489 A CB -0.931 18.128 19.000 0.099 0.000 1.421 489 A HN 1.450 nan 8.150 nan 0.000 0.570 490 G N -1.242 107.641 108.800 0.139 0.000 2.484 490 G HA2 0.329 4.290 3.960 0.001 0.000 0.218 490 G HA3 0.329 4.290 3.960 0.001 0.000 0.218 490 G C 0.184 175.177 174.900 0.154 0.000 1.130 490 G CA 1.397 46.577 45.100 0.133 0.000 0.784 490 G HN 0.677 nan 8.290 nan 0.000 0.543 491 L N -1.808 119.519 121.223 0.174 0.000 2.545 491 L HA 0.785 5.126 4.340 0.001 0.000 0.258 491 L C -2.221 174.806 176.870 0.261 0.000 0.942 491 L CA -1.141 53.804 54.840 0.176 0.000 0.855 491 L CB 2.195 44.319 42.059 0.108 0.000 1.374 491 L HN 0.004 nan 8.230 nan 0.000 0.411 492 F N 4.345 124.323 119.950 0.046 0.000 2.635 492 F HA 0.780 5.308 4.527 0.001 0.000 0.314 492 F C -1.685 174.102 175.800 -0.023 0.000 1.119 492 F CA -0.491 57.524 58.000 0.026 0.000 1.000 492 F CB 1.970 41.019 39.000 0.082 0.000 1.278 492 F HN 0.264 nan 8.300 nan 0.000 0.446 493 V N 4.544 123.880 119.914 -0.964 0.000 2.569 493 V HA 0.398 4.519 4.120 0.001 0.000 0.301 493 V C -1.540 173.976 176.094 -0.964 0.000 1.044 493 V CA -0.642 61.249 62.300 -0.683 0.000 0.874 493 V CB 1.773 33.343 31.823 -0.421 0.000 1.002 493 V HN 0.662 nan 8.190 nan 0.000 0.424 494 D N 3.464 123.548 120.400 -0.526 0.000 2.505 494 D HA 0.249 4.889 4.640 0.001 0.000 0.250 494 D C 0.626 176.841 176.300 -0.141 0.000 1.164 494 D CA -0.424 53.368 54.000 -0.346 0.000 0.870 494 D CB 1.716 42.528 40.800 0.020 0.000 1.160 494 D HN 0.409 nan 8.370 nan 0.000 0.549 495 N N 2.104 120.731 118.700 -0.121 0.000 2.443 495 N HA -0.135 4.606 4.740 0.001 0.000 0.184 495 N C 0.806 176.320 175.510 0.006 0.000 1.037 495 N CA 0.932 53.954 53.050 -0.046 0.000 0.896 495 N CB 0.358 38.828 38.487 -0.029 0.000 0.959 495 N HN 0.406 nan 8.380 nan 0.000 0.442 496 E N -0.934 119.291 120.200 0.042 0.000 2.479 496 E HA 0.163 4.514 4.350 0.001 0.000 0.193 496 E C 1.040 177.665 176.600 0.042 0.000 1.049 496 E CA 0.142 56.572 56.400 0.049 0.000 0.870 496 E CB 0.690 30.433 29.700 0.073 0.000 0.944 496 E HN 0.509 nan 8.360 nan 0.000 0.492 497 I N -1.817 118.774 120.570 0.035 0.000 3.685 497 I HA 0.321 4.492 4.170 0.001 0.000 0.258 497 I C 1.064 177.192 176.117 0.019 0.000 1.135 497 I CA 0.279 61.599 61.300 0.033 0.000 1.436 497 I CB 0.925 38.958 38.000 0.055 0.000 1.670 497 I HN 0.051 nan 8.210 nan 0.000 0.424 498 G N 0.543 109.348 108.800 0.009 0.000 2.321 498 G HA2 0.667 4.628 3.960 0.001 0.000 0.296 498 G HA3 0.667 4.628 3.960 0.001 0.000 0.296 498 G C -2.167 172.726 174.900 -0.012 0.000 1.287 498 G CA 0.116 45.219 45.100 0.005 0.000 0.846 498 G HN 0.440 nan 8.290 nan 0.000 0.508 499 A N -1.448 121.374 122.820 0.002 0.000 2.556 499 A HA 1.131 5.452 4.320 0.001 0.000 0.294 499 A C -0.328 177.282 177.584 0.044 0.000 1.091 499 A CA 0.264 52.300 52.037 -0.002 0.000 0.704 499 A CB 1.561 20.542 19.000 -0.031 0.000 1.300 499 A HN 2.589 nan 8.150 nan 0.000 0.406 500 A N -0.149 122.718 122.820 0.078 0.000 2.574 500 A HA 0.868 5.189 4.320 0.001 0.000 0.297 500 A C -0.603 177.069 177.584 0.147 0.000 1.062 500 A CA 0.106 52.206 52.037 0.105 0.000 0.686 500 A CB 1.507 20.560 19.000 0.088 0.000 1.285 500 A HN 1.729 nan 8.150 nan 0.000 0.403 501 T N -0.284 114.368 114.554 0.163 0.000 2.903 501 T HA 0.795 5.146 4.350 0.001 0.000 0.299 501 T C -0.588 174.222 174.700 0.183 0.000 1.093 501 T CA 0.381 62.580 62.100 0.165 0.000 1.002 501 T CB 1.478 70.417 68.868 0.118 0.000 1.127 501 T HN 2.076 nan 8.240 nan 0.000 0.488 502 A N 1.670 124.565 122.820 0.125 0.000 2.386 502 A HA 0.926 5.247 4.320 0.001 0.000 0.308 502 A C -0.277 177.256 177.584 -0.085 0.000 1.128 502 A CA -0.701 51.294 52.037 -0.070 0.000 0.789 502 A CB 2.031 20.950 19.000 -0.135 0.000 1.325 502 A HN 0.885 nan 8.150 nan 0.000 0.437 503 T N -1.397 113.026 114.554 -0.219 0.000 2.889 503 T HA 0.701 5.052 4.350 0.001 0.000 0.315 503 T C -0.068 174.579 174.700 -0.088 0.000 1.291 503 T CA 1.041 63.115 62.100 -0.044 0.000 1.028 503 T CB 1.163 70.115 68.868 0.140 0.000 1.235 503 T HN 2.721 nan 8.240 nan 0.000 0.491 504 G N 2.151 111.000 108.800 0.081 0.000 2.255 504 G HA2 -0.004 3.957 3.960 0.001 0.000 0.216 504 G HA3 -0.004 3.957 3.960 0.001 0.000 0.216 504 G C -1.187 173.747 174.900 0.057 0.000 1.307 504 G CA -0.629 44.511 45.100 0.066 0.000 1.162 504 G HN 0.982 nan 8.290 nan 0.000 0.494 505 H N 1.707 120.827 119.070 0.083 0.000 3.291 505 H HA 0.374 4.931 4.556 0.001 0.000 0.256 505 H C 1.795 177.147 175.328 0.040 0.000 1.315 505 H CA 0.976 57.052 56.048 0.046 0.000 1.521 505 H CB 0.727 30.498 29.762 0.016 0.000 1.621 505 H HN 0.883 nan 8.280 nan 0.000 0.498 506 G N 2.813 111.699 108.800 0.142 0.000 2.505 506 G HA2 -0.369 3.592 3.960 0.001 0.000 0.220 506 G HA3 -0.369 3.592 3.960 0.001 0.000 0.220 506 G C 1.558 176.515 174.900 0.094 0.000 1.145 506 G CA 0.766 45.931 45.100 0.108 0.000 0.761 506 G HN 0.489 nan 8.290 nan 0.000 0.571 507 E N 0.524 120.784 120.200 0.100 0.000 2.130 507 E HA -0.106 4.245 4.350 0.001 0.000 0.196 507 E C 2.531 179.174 176.600 0.072 0.000 0.998 507 E CA 1.228 57.674 56.400 0.077 0.000 0.806 507 E CB -0.058 29.687 29.700 0.076 0.000 0.738 507 E HN 0.395 nan 8.360 nan 0.000 0.459 508 E N -0.291 119.959 120.200 0.084 0.000 2.208 508 E HA -0.055 4.296 4.350 0.001 0.000 0.193 508 E C 2.132 178.783 176.600 0.086 0.000 0.988 508 E CA 0.481 56.925 56.400 0.073 0.000 0.828 508 E CB -0.106 29.636 29.700 0.071 0.000 0.763 508 E HN 0.172 nan 8.360 nan 0.000 0.478 509 V N 1.265 121.229 119.914 0.083 0.000 2.488 509 V HA -0.143 3.978 4.120 0.001 0.000 0.246 509 V C 2.310 178.474 176.094 0.117 0.000 1.046 509 V CA 0.942 63.312 62.300 0.115 0.000 1.053 509 V CB -0.330 31.536 31.823 0.071 0.000 0.679 509 V HN 0.167 nan 8.190 nan 0.000 0.458 510 I N 0.771 121.392 120.570 0.085 0.000 2.202 510 I HA -0.243 3.928 4.170 0.001 0.000 0.242 510 I C 2.721 178.873 176.117 0.058 0.000 1.091 510 I CA 1.888 63.228 61.300 0.068 0.000 1.368 510 I CB -0.441 37.590 38.000 0.052 0.000 1.058 510 I HN 0.339 nan 8.210 nan 0.000 0.410 511 R N 1.102 121.636 120.500 0.057 0.000 2.237 511 R HA -0.107 4.234 4.340 0.001 0.000 0.219 511 R C 1.524 177.854 176.300 0.050 0.000 1.080 511 R CA 1.786 57.913 56.100 0.046 0.000 0.995 511 R CB -0.622 29.703 30.300 0.041 0.000 0.875 511 R HN 0.423 nan 8.270 nan 0.000 0.462 512 T N -3.039 111.558 114.554 0.072 0.000 3.044 512 T HA 0.211 4.562 4.350 0.001 0.000 0.260 512 T C 0.566 175.308 174.700 0.069 0.000 1.019 512 T CA 0.106 62.249 62.100 0.072 0.000 0.921 512 T CB 0.440 69.370 68.868 0.103 0.000 1.053 512 T HN 0.022 nan 8.240 nan 0.000 0.533 513 V N 1.387 121.346 119.914 0.074 0.000 5.479 513 V HA -0.274 3.847 4.120 0.001 0.000 0.289 513 V C 2.086 178.233 176.094 0.088 0.000 0.595 513 V CA 0.451 62.791 62.300 0.066 0.000 0.649 513 V CB -2.797 29.042 31.823 0.027 0.000 0.390 513 V HN 0.707 nan 8.190 nan 0.000 0.974 514 G N 1.964 110.862 108.800 0.163 0.000 2.681 514 G HA2 -0.396 3.565 3.960 0.001 0.000 0.220 514 G HA3 -0.396 3.565 3.960 0.001 0.000 0.220 514 G C 1.516 176.426 174.900 0.017 0.000 1.210 514 G CA 2.237 47.465 45.100 0.212 0.000 0.783 514 G HN 1.114 nan 8.290 nan 0.000 0.609 515 T N -2.338 112.323 114.554 0.179 0.000 2.867 515 T HA -0.104 4.246 4.350 0.001 0.000 0.268 515 T C 2.068 176.794 174.700 0.044 0.000 1.057 515 T CA 1.704 63.875 62.100 0.119 0.000 1.136 515 T CB -0.404 68.618 68.868 0.258 0.000 0.874 515 T HN 0.478 nan 8.240 nan 0.000 0.466 516 H N 1.080 120.067 119.070 -0.138 0.000 2.353 516 H HA 0.111 4.668 4.556 0.002 0.000 0.300 516 H C 2.002 177.177 175.328 -0.256 0.000 1.090 516 H CA 1.407 57.196 56.048 -0.432 0.000 1.327 516 H CB -0.581 28.857 29.762 -0.541 0.000 1.383 516 H HN 0.288 nan 8.280 nan 0.000 0.508 517 L N -0.125 120.968 121.223 -0.218 0.000 2.017 517 L HA -0.121 4.220 4.340 0.001 0.000 0.208 517 L C 2.282 178.987 176.870 -0.275 0.000 1.073 517 L CA 1.434 56.127 54.840 -0.244 0.000 0.745 517 L CB -0.866 41.089 42.059 -0.173 0.000 0.894 517 L HN 0.236 nan 8.230 nan 0.000 0.432 518 V N -1.076 118.658 119.914 -0.301 0.000 2.332 518 V HA -0.292 3.829 4.120 0.001 0.000 0.248 518 V C 2.501 178.495 176.094 -0.168 0.000 1.055 518 V CA 1.758 63.889 62.300 -0.282 0.000 1.038 518 V CB -0.523 31.098 31.823 -0.336 0.000 0.651 518 V HN 0.369 nan 8.190 nan 0.000 0.450 519 V N -0.376 119.468 119.914 -0.116 0.000 2.427 519 V HA -0.200 3.920 4.120 0.001 0.000 0.248 519 V C 2.519 178.550 176.094 -0.104 0.000 1.051 519 V CA 1.980 64.263 62.300 -0.029 0.000 1.048 519 V CB -0.551 31.394 31.823 0.204 0.000 0.666 519 V HN 0.540 nan 8.190 nan 0.000 0.456 520 E N 0.384 120.430 120.200 -0.258 0.000 2.153 520 E HA -0.159 4.192 4.350 0.001 0.000 0.194 520 E C 2.025 178.538 176.600 -0.145 0.000 0.988 520 E CA 1.257 57.512 56.400 -0.242 0.000 0.811 520 E CB -0.334 29.141 29.700 -0.374 0.000 0.746 520 E HN 0.556 nan 8.360 nan 0.000 0.466 521 L N -0.527 120.606 121.223 -0.150 0.000 2.056 521 L HA -0.128 4.212 4.340 0.001 0.000 0.207 521 L C 2.537 179.355 176.870 -0.086 0.000 1.078 521 L CA 1.087 55.857 54.840 -0.116 0.000 0.749 521 L CB -0.370 41.608 42.059 -0.136 0.000 0.901 521 L HN 0.240 nan 8.230 nan 0.000 0.433 522 M N -0.509 119.045 119.600 -0.077 0.000 2.213 522 M HA -0.203 4.278 4.480 0.001 0.000 0.263 522 M C 1.951 178.232 176.300 -0.032 0.000 1.062 522 M CA 1.470 56.741 55.300 -0.048 0.000 1.105 522 M CB -0.554 32.028 32.600 -0.031 0.000 1.385 522 M HN 0.264 nan 8.290 nan 0.000 0.417 523 N N 0.725 119.405 118.700 -0.033 0.000 2.223 523 N HA -0.161 4.580 4.740 0.001 0.000 0.185 523 N C 1.330 176.826 175.510 -0.022 0.000 1.016 523 N CA 1.361 54.402 53.050 -0.015 0.000 0.863 523 N CB -0.016 38.465 38.487 -0.011 0.000 0.983 523 N HN 0.413 nan 8.380 nan 0.000 0.429 524 Q N -1.428 118.349 119.800 -0.038 0.000 2.444 524 Q HA 0.203 4.544 4.340 0.001 0.000 0.206 524 Q C 0.592 176.572 176.000 -0.034 0.000 0.948 524 Q CA 0.492 56.273 55.803 -0.036 0.000 0.946 524 Q CB 0.338 29.048 28.738 -0.047 0.000 1.027 524 Q HN 0.523 nan 8.270 nan 0.000 0.513 525 G N 0.841 109.621 108.800 -0.032 0.000 2.184 525 G HA2 -0.214 3.747 3.960 0.001 0.000 0.206 525 G HA3 -0.214 3.747 3.960 0.001 0.000 0.206 525 G C -0.002 174.875 174.900 -0.038 0.000 0.995 525 G CA -0.545 44.538 45.100 -0.030 0.000 0.651 525 G HN 0.126 nan 8.290 nan 0.000 0.511 526 R N 1.889 122.360 120.500 -0.049 0.000 2.643 526 R HA 0.526 4.867 4.340 0.001 0.000 0.270 526 R C 1.439 177.707 176.300 -0.053 0.000 1.061 526 R CA 0.740 56.805 56.100 -0.059 0.000 1.107 526 R CB 0.325 30.578 30.300 -0.078 0.000 0.999 526 R HN 0.463 nan 8.270 nan 0.000 0.460 527 T N 0.144 114.665 114.554 -0.054 0.000 2.813 527 T HA 0.170 4.521 4.350 0.001 0.000 0.297 527 T C -1.678 172.991 174.700 -0.052 0.000 1.036 527 T CA -1.461 60.610 62.100 -0.049 0.000 1.044 527 T CB 0.858 69.694 68.868 -0.053 0.000 0.993 527 T HN 0.293 nan 8.240 nan 0.000 0.535 528 P HA -0.156 nan 4.420 nan 0.000 0.215 528 P C 1.911 179.187 177.300 -0.040 0.000 1.157 528 P CA 0.875 63.956 63.100 -0.032 0.000 0.874 528 P CB 0.013 31.711 31.700 -0.003 0.000 0.790 529 Q N 0.040 119.816 119.800 -0.040 0.000 2.084 529 Q HA -0.230 4.111 4.340 0.001 0.000 0.202 529 Q C 2.101 178.064 176.000 -0.061 0.000 0.978 529 Q CA 1.872 57.664 55.803 -0.018 0.000 0.844 529 Q CB -0.485 28.250 28.738 -0.006 0.000 0.898 529 Q HN 0.380 nan 8.270 nan 0.000 0.426 530 Q N -0.303 119.445 119.800 -0.086 0.000 2.084 530 Q HA -0.119 4.222 4.340 0.001 0.000 0.202 530 Q C 2.086 177.997 176.000 -0.148 0.000 0.978 530 Q CA 1.479 57.206 55.803 -0.126 0.000 0.844 530 Q CB -0.231 28.447 28.738 -0.099 0.000 0.898 530 Q HN 0.437 nan 8.270 nan 0.000 0.426 531 A N 0.513 123.259 122.820 -0.123 0.000 1.902 531 A HA -0.202 4.119 4.320 0.001 0.000 0.217 531 A C 2.345 179.814 177.584 -0.192 0.000 1.181 531 A CA 1.384 53.332 52.037 -0.149 0.000 0.623 531 A CB -1.003 17.921 19.000 -0.127 0.000 0.818 531 A HN 0.503 nan 8.150 nan 0.000 0.443 532 C N -0.784 118.432 119.300 -0.140 0.000 2.429 532 C HA -0.064 4.397 4.460 0.001 0.000 0.277 532 C C 2.706 177.655 174.990 -0.070 0.000 1.262 532 C CA 1.345 60.307 59.018 -0.094 0.000 1.733 532 C CB -1.001 26.790 27.740 0.084 0.000 2.010 532 C HN 0.745 nan 8.230 nan 0.000 0.483 533 K N 1.014 121.273 120.400 -0.234 0.000 2.057 533 K HA -0.186 4.135 4.320 0.001 0.000 0.207 533 K C 1.886 178.273 176.600 -0.355 0.000 1.049 533 K CA 1.597 57.495 56.287 -0.648 0.000 0.931 533 K CB -0.180 31.737 32.500 -0.971 0.000 0.714 533 K HN 0.553 nan 8.250 nan 0.000 0.440 534 E N -0.238 119.812 120.200 -0.249 0.000 2.150 534 E HA -0.147 4.204 4.350 0.001 0.000 0.193 534 E C 1.917 178.441 176.600 -0.126 0.000 0.985 534 E CA 0.839 57.138 56.400 -0.169 0.000 0.814 534 E CB -0.028 29.581 29.700 -0.151 0.000 0.752 534 E HN 0.438 nan 8.360 nan 0.000 0.466 535 A N 0.896 123.610 122.820 -0.176 0.000 1.930 535 A HA -0.105 4.216 4.320 0.001 0.000 0.217 535 A C 2.460 180.080 177.584 0.060 0.000 1.175 535 A CA 0.841 52.760 52.037 -0.196 0.000 0.627 535 A CB -0.502 18.104 19.000 -0.658 0.000 0.815 535 A HN 0.101 nan 8.150 nan 0.000 0.443 536 V N 0.156 120.172 119.914 0.170 0.000 2.343 536 V HA -0.264 3.857 4.120 0.001 0.000 0.247 536 V C 2.379 178.574 176.094 0.168 0.000 1.051 536 V CA 2.335 64.816 62.300 0.301 0.000 1.036 536 V CB -0.744 31.334 31.823 0.424 0.000 0.654 536 V HN 0.650 nan 8.190 nan 0.000 0.451 537 E N -0.494 119.750 120.200 0.073 0.000 2.204 537 E HA -0.239 4.112 4.350 0.001 0.000 0.194 537 E C 2.362 178.984 176.600 0.037 0.000 0.989 537 E CA 0.953 57.379 56.400 0.042 0.000 0.824 537 E CB -0.114 29.573 29.700 -0.021 0.000 0.756 537 E HN 0.407 nan 8.360 nan 0.000 0.477 538 R N 0.603 121.121 120.500 0.030 0.000 2.090 538 R HA -0.041 4.300 4.340 0.001 0.000 0.228 538 R C 2.075 178.408 176.300 0.055 0.000 1.110 538 R CA 0.849 56.965 56.100 0.026 0.000 0.973 538 R CB -0.008 30.296 30.300 0.007 0.000 0.869 538 R HN 0.137 nan 8.270 nan 0.000 0.440 539 I N -0.315 120.310 120.570 0.093 0.000 2.252 539 I HA -0.232 3.939 4.170 0.001 0.000 0.245 539 I C 1.959 178.120 176.117 0.073 0.000 1.102 539 I CA 0.804 62.163 61.300 0.097 0.000 1.385 539 I CB -0.113 37.969 38.000 0.137 0.000 1.064 539 I HN 0.026 nan 8.210 nan 0.000 0.414 540 V N 1.374 121.336 119.914 0.080 0.000 2.287 540 V HA -0.347 3.774 4.120 0.001 0.000 0.248 540 V C 2.563 178.685 176.094 0.047 0.000 1.053 540 V CA 2.257 64.597 62.300 0.067 0.000 1.027 540 V CB -0.722 31.149 31.823 0.079 0.000 0.646 540 V HN 0.459 nan 8.190 nan 0.000 0.447 541 K N 0.100 120.524 120.400 0.040 0.000 2.026 541 K HA -0.169 4.152 4.320 0.001 0.000 0.208 541 K C 2.081 178.696 176.600 0.025 0.000 1.048 541 K CA 1.914 58.218 56.287 0.027 0.000 0.929 541 K CB -0.287 32.224 32.500 0.019 0.000 0.713 541 K HN 0.434 nan 8.250 nan 0.000 0.439 542 I N 0.802 121.389 120.570 0.029 0.000 2.315 542 I HA -0.243 3.928 4.170 0.001 0.000 0.248 542 I C 2.218 178.349 176.117 0.023 0.000 1.117 542 I CA 0.715 62.031 61.300 0.026 0.000 1.404 542 I CB -0.108 37.911 38.000 0.032 0.000 1.071 542 I HN 0.020 nan 8.210 nan 0.000 0.419 543 V N 1.282 121.212 119.914 0.026 0.000 2.287 543 V HA -0.344 3.777 4.120 0.001 0.000 0.248 543 V C 2.319 178.423 176.094 0.016 0.000 1.053 543 V CA 2.379 64.690 62.300 0.018 0.000 1.027 543 V CB -0.915 30.920 31.823 0.020 0.000 0.646 543 V HN 0.580 nan 8.190 nan 0.000 0.447 544 N N 0.269 118.981 118.700 0.020 0.000 2.084 544 N HA -0.208 4.533 4.740 0.001 0.000 0.190 544 N C 2.078 177.597 175.510 0.014 0.000 1.030 544 N CA 1.481 54.541 53.050 0.017 0.000 0.849 544 N CB -0.068 38.430 38.487 0.020 0.000 1.012 544 N HN 0.433 nan 8.380 nan 0.000 0.423 545 R N 0.294 120.803 120.500 0.014 0.000 2.152 545 R HA -0.003 4.338 4.340 0.001 0.000 0.232 545 R C 1.666 177.972 176.300 0.011 0.000 1.117 545 R CA 0.960 57.067 56.100 0.012 0.000 0.981 545 R CB -0.067 30.240 30.300 0.012 0.000 0.870 545 R HN 0.296 nan 8.270 nan 0.000 0.451 546 R N -0.254 120.253 120.500 0.011 0.000 2.320 546 R HA 0.086 4.427 4.340 0.001 0.000 0.211 546 R C 0.717 177.022 176.300 0.008 0.000 0.931 546 R CA 0.474 56.580 56.100 0.010 0.000 1.071 546 R CB 0.577 30.883 30.300 0.010 0.000 1.025 546 R HN 0.312 nan 8.270 nan 0.000 0.495 547 G N 1.956 110.761 108.800 0.009 0.000 2.198 547 G HA2 -0.267 3.694 3.960 0.001 0.000 0.260 547 G HA3 -0.267 3.694 3.960 0.001 0.000 0.260 547 G C -0.146 174.758 174.900 0.006 0.000 1.025 547 G CA 0.284 45.389 45.100 0.008 0.000 0.769 547 G HN 0.095 nan 8.290 nan 0.000 0.507 548 K N -0.219 120.183 120.400 0.004 0.000 2.168 548 K HA 0.448 4.769 4.320 0.001 0.000 0.239 548 K C -0.107 176.493 176.600 -0.001 0.000 0.999 548 K CA -1.192 55.093 56.287 -0.003 0.000 0.900 548 K CB 0.737 33.230 32.500 -0.011 0.000 1.111 548 K HN 0.134 nan 8.250 nan 0.000 0.452 549 N N 1.805 120.501 118.700 -0.007 0.000 2.437 549 N HA 0.058 4.799 4.740 0.001 0.000 0.259 549 N C 0.677 176.185 175.510 -0.004 0.000 0.983 549 N CA -0.208 52.841 53.050 -0.001 0.000 0.937 549 N CB 0.931 39.417 38.487 -0.000 0.000 1.122 549 N HN 0.371 nan 8.380 nan 0.000 0.499 550 L N 4.459 125.689 121.223 0.011 0.000 2.263 550 L HA -0.105 4.236 4.340 0.001 0.000 0.216 550 L C 1.979 178.862 176.870 0.021 0.000 1.111 550 L CA 1.654 56.506 54.840 0.020 0.000 0.773 550 L CB -0.270 41.814 42.059 0.042 0.000 0.906 550 L HN 0.519 nan 8.230 nan 0.000 0.439 551 K N -0.211 120.200 120.400 0.018 0.000 2.280 551 K HA -0.122 4.199 4.320 0.001 0.000 0.202 551 K C 1.292 177.901 176.600 0.015 0.000 1.047 551 K CA 1.320 57.619 56.287 0.021 0.000 0.942 551 K CB -0.220 32.291 32.500 0.018 0.000 0.739 551 K HN 0.410 nan 8.250 nan 0.000 0.457 552 D N -0.063 120.328 120.400 -0.016 0.000 2.340 552 D HA 0.014 4.655 4.640 0.001 0.000 0.220 552 D C -0.069 176.147 176.300 -0.140 0.000 1.039 552 D CA 0.328 54.296 54.000 -0.053 0.000 0.866 552 D CB 0.345 41.093 40.800 -0.085 0.000 0.913 552 D HN 0.102 nan 8.370 nan 0.000 0.523 553 I N 0.889 121.421 120.570 -0.062 0.000 2.509 553 I HA 0.314 4.485 4.170 0.001 0.000 0.293 553 I C -0.263 175.967 176.117 0.188 0.000 1.020 553 I CA -0.843 60.435 61.300 -0.036 0.000 1.088 553 I CB 1.886 39.853 38.000 -0.054 0.000 1.267 553 I HN -0.253 nan 8.210 nan 0.000 0.430 554 Q N 5.055 125.109 119.800 0.423 0.000 2.304 554 Q HA 0.723 5.063 4.340 0.001 0.000 0.270 554 Q C -2.070 173.975 176.000 0.074 0.000 1.035 554 Q CA -0.465 55.447 55.803 0.183 0.000 0.781 554 Q CB 2.183 31.019 28.738 0.164 0.000 1.261 554 Q HN 0.472 nan 8.270 nan 0.000 0.444 555 V N 2.570 122.428 119.914 -0.093 0.000 2.808 555 V HA 0.932 5.053 4.120 0.001 0.000 0.308 555 V C -0.260 175.507 176.094 -0.546 0.000 1.099 555 V CA -0.343 61.777 62.300 -0.300 0.000 0.920 555 V CB 2.278 33.924 31.823 -0.296 0.000 1.014 555 V HN 0.817 nan 8.190 nan 0.000 0.425 556 G N 2.637 110.911 108.800 -0.878 0.000 2.566 556 G HA2 0.779 4.739 3.960 0.001 0.000 0.311 556 G HA3 0.779 4.739 3.960 0.001 0.000 0.311 556 G C -1.590 172.792 174.900 -0.863 0.000 1.322 556 G CA -0.422 43.954 45.100 -1.206 0.000 0.969 556 G HN 0.387 nan 8.290 nan 0.000 0.490 557 F N 1.120 120.895 119.950 -0.291 0.000 2.532 557 F HA 0.647 5.175 4.527 0.001 0.000 0.321 557 F C 0.533 176.279 175.800 -0.090 0.000 1.089 557 F CA -0.927 56.997 58.000 -0.126 0.000 0.926 557 F CB 2.470 41.439 39.000 -0.051 0.000 1.168 557 F HN 0.477 nan 8.300 nan 0.000 0.459 558 I N 0.610 121.257 120.570 0.128 0.000 2.689 558 I HA 1.014 5.184 4.170 0.001 0.000 0.299 558 I C -1.200 174.930 176.117 0.022 0.000 1.059 558 I CA -0.841 60.436 61.300 -0.038 0.000 1.055 558 I CB 2.095 40.025 38.000 -0.117 0.000 1.243 558 I HN 0.625 nan 8.210 nan 0.000 0.425 559 A N 4.574 127.388 122.820 -0.010 0.000 2.594 559 A HA 0.915 5.235 4.320 0.001 0.000 0.291 559 A C -1.952 175.669 177.584 0.062 0.000 1.105 559 A CA -0.591 51.464 52.037 0.029 0.000 0.694 559 A CB 2.126 21.131 19.000 0.009 0.000 1.291 559 A HN 0.776 nan 8.150 nan 0.000 0.410 560 L N 1.429 122.690 121.223 0.063 0.000 2.482 560 L HA 0.618 4.959 4.340 0.001 0.000 0.263 560 L C -0.805 176.099 176.870 0.057 0.000 0.957 560 L CA -0.334 54.560 54.840 0.091 0.000 0.836 560 L CB 2.156 44.268 42.059 0.089 0.000 1.324 560 L HN 1.004 nan 8.230 nan 0.000 0.406 561 N N 1.992 120.727 118.700 0.059 0.000 2.563 561 N HA 0.336 5.077 4.740 0.001 0.000 0.288 561 N C 0.383 175.917 175.510 0.039 0.000 1.246 561 N CA -0.686 52.385 53.050 0.036 0.000 0.946 561 N CB 0.528 39.029 38.487 0.023 0.000 1.213 561 N HN 0.452 nan 8.380 nan 0.000 0.578 562 K N -0.258 120.159 120.400 0.028 0.000 2.281 562 K HA -0.003 4.318 4.320 0.001 0.000 0.203 562 K C 0.719 177.340 176.600 0.035 0.000 1.046 562 K CA 1.424 57.727 56.287 0.027 0.000 0.938 562 K CB -0.048 32.464 32.500 0.021 0.000 0.737 562 K HN 0.554 nan 8.250 nan 0.000 0.458 563 K N -1.438 118.985 120.400 0.039 0.000 2.444 563 K HA 0.126 4.447 4.320 0.001 0.000 0.193 563 K C 0.645 177.285 176.600 0.066 0.000 1.024 563 K CA 0.595 56.909 56.287 0.044 0.000 1.077 563 K CB 0.479 32.999 32.500 0.033 0.000 0.833 563 K HN 0.359 nan 8.250 nan 0.000 0.517 564 G N 2.065 110.915 108.800 0.083 0.000 2.157 564 G HA2 -0.261 3.700 3.960 0.001 0.000 0.248 564 G HA3 -0.261 3.700 3.960 0.001 0.000 0.248 564 G C -0.316 174.691 174.900 0.178 0.000 0.979 564 G CA -0.098 45.079 45.100 0.128 0.000 0.650 564 G HN 0.376 nan 8.290 nan 0.000 0.529 565 E N -0.363 119.907 120.200 0.117 0.000 2.366 565 E HA 0.558 4.908 4.350 0.001 0.000 0.266 565 E C 0.149 176.832 176.600 0.138 0.000 1.051 565 E CA -0.104 56.340 56.400 0.072 0.000 0.884 565 E CB 0.549 30.249 29.700 0.001 0.000 1.006 565 E HN 0.678 nan 8.360 nan 0.000 0.417 566 Y N -1.074 119.249 120.300 0.039 0.000 2.644 566 Y HA 0.828 5.378 4.550 0.001 0.000 0.338 566 Y C -0.185 175.720 175.900 0.009 0.000 1.119 566 Y CA -0.964 57.151 58.100 0.024 0.000 1.060 566 Y CB 1.553 40.046 38.460 0.056 0.000 1.294 566 Y HN 0.569 nan 8.280 nan 0.000 0.472 567 G N -0.273 108.605 108.800 0.131 0.000 2.506 567 G HA2 0.758 4.719 3.960 0.001 0.000 0.292 567 G HA3 0.758 4.719 3.960 0.001 0.000 0.292 567 G C -2.149 172.680 174.900 -0.118 0.000 1.425 567 G CA -0.371 44.734 45.100 0.008 0.000 0.788 567 G HN 1.536 nan 8.290 nan 0.000 0.490 568 A N -1.121 121.656 122.820 -0.072 0.000 2.599 568 A HA 0.924 5.245 4.320 0.001 0.000 0.290 568 A C -2.082 175.642 177.584 0.232 0.000 1.101 568 A CA -0.615 51.389 52.037 -0.054 0.000 0.674 568 A CB 1.619 20.353 19.000 -0.442 0.000 1.277 568 A HN 2.065 nan 8.150 nan 0.000 0.419 569 Y N -1.306 119.056 120.300 0.103 0.000 2.620 569 Y HA 0.495 5.047 4.550 0.002 0.000 0.331 569 Y C -0.394 175.569 175.900 0.104 0.000 1.173 569 Y CA -0.191 57.988 58.100 0.132 0.000 1.076 569 Y CB 1.650 40.169 38.460 0.098 0.000 1.336 569 Y HN 1.619 nan 8.280 nan 0.000 0.459 570 C N 2.427 121.661 119.300 -0.110 0.000 3.323 570 C HA 0.619 5.080 4.460 0.001 0.000 0.324 570 C C 0.872 175.864 174.990 0.004 0.000 1.428 570 C CA -0.870 58.096 59.018 -0.086 0.000 1.368 570 C CB 0.718 28.354 27.740 -0.174 0.000 1.731 570 C HN 0.947 nan 8.230 nan 0.000 0.455 571 I N 0.578 121.160 120.570 0.021 0.000 2.235 571 I HA -0.052 4.119 4.170 0.001 0.000 0.241 571 I C 1.144 177.332 176.117 0.118 0.000 1.085 571 I CA 1.373 62.730 61.300 0.095 0.000 1.378 571 I CB -0.250 37.792 38.000 0.071 0.000 1.076 571 I HN 0.693 nan 8.210 nan 0.000 0.415 572 Q N 0.643 120.471 119.800 0.046 0.000 2.345 572 Q HA 0.247 4.588 4.340 0.001 0.000 0.268 572 Q C -0.987 174.887 176.000 -0.211 0.000 1.054 572 Q CA -0.810 54.967 55.803 -0.043 0.000 0.835 572 Q CB 2.241 30.964 28.738 -0.025 0.000 1.339 572 Q HN 0.058 nan 8.270 nan 0.000 0.447 573 D N -0.559 119.406 120.400 -0.724 0.000 2.390 573 D HA 0.223 4.864 4.640 0.001 0.000 0.236 573 D C 0.900 177.021 176.300 -0.299 0.000 1.189 573 D CA 2.159 55.612 54.000 -0.911 0.000 0.887 573 D CB 0.410 40.373 40.800 -1.395 0.000 1.198 573 D HN 0.680 nan 8.370 nan 0.000 0.444 574 G N 1.471 110.181 108.800 -0.151 0.000 2.238 574 G HA2 -0.232 3.729 3.960 0.001 0.000 0.217 574 G HA3 -0.232 3.729 3.960 0.001 0.000 0.217 574 G C 0.166 175.128 174.900 0.104 0.000 0.996 574 G CA -0.030 45.064 45.100 -0.010 0.000 0.632 574 G HN 0.522 nan 8.290 nan 0.000 0.503 575 F N 2.976 122.876 119.950 -0.083 0.000 2.411 575 F HA 0.706 5.234 4.527 0.002 0.000 0.350 575 F C 0.139 175.833 175.800 -0.176 0.000 1.114 575 F CA -0.852 57.002 58.000 -0.244 0.000 1.135 575 F CB 0.537 39.275 39.000 -0.437 0.000 1.120 575 F HN 0.189 nan 8.300 nan 0.000 0.495 576 N N 4.870 122.986 118.700 -0.973 0.000 2.453 576 N HA 0.691 5.432 4.740 0.001 0.000 0.290 576 N C -1.637 173.230 175.510 -1.071 0.000 1.250 576 N CA -0.782 51.805 53.050 -0.772 0.000 0.815 576 N CB 1.891 40.114 38.487 -0.440 0.000 1.381 576 N HN 0.509 nan 8.380 nan 0.000 0.510 577 F N -1.734 117.798 119.950 -0.696 0.000 2.643 577 F HA 0.903 5.431 4.527 0.002 0.000 0.314 577 F C -1.394 174.240 175.800 -0.276 0.000 1.096 577 F CA -1.348 56.354 58.000 -0.496 0.000 0.953 577 F CB 1.125 39.930 39.000 -0.325 0.000 1.345 577 F HN 0.420 nan 8.300 nan 0.000 0.468 578 A N 1.712 124.442 122.820 -0.150 0.000 2.330 578 A HA 0.759 5.080 4.320 0.001 0.000 0.327 578 A C -1.550 175.987 177.584 -0.078 0.000 1.155 578 A CA -0.854 51.058 52.037 -0.207 0.000 0.803 578 A CB 1.532 20.453 19.000 -0.132 0.000 1.208 578 A HN 1.421 nan 8.150 nan 0.000 0.477 579 V N 3.756 123.552 119.914 -0.195 0.000 2.531 579 V HA 0.580 4.701 4.120 0.001 0.000 0.301 579 V C -1.506 174.470 176.094 -0.198 0.000 1.034 579 V CA -0.528 61.655 62.300 -0.195 0.000 0.865 579 V CB 1.670 33.231 31.823 -0.436 0.000 0.995 579 V HN 1.003 nan 8.190 nan 0.000 0.424 580 H N 5.421 124.347 119.070 -0.240 0.000 2.589 580 H HA 0.708 5.265 4.556 0.002 0.000 0.335 580 H C -1.040 174.020 175.328 -0.447 0.000 1.019 580 H CA -0.316 55.499 56.048 -0.388 0.000 1.213 580 H CB 1.872 31.405 29.762 -0.382 0.000 1.472 580 H HN 1.004 nan 8.280 nan 0.000 0.508 581 D N 1.278 121.563 120.400 -0.191 0.000 2.781 581 D HA 0.085 4.725 4.640 0.001 0.000 0.295 581 D C 0.731 176.918 176.300 -0.187 0.000 1.143 581 D CA -0.617 53.314 54.000 -0.116 0.000 1.076 581 D CB 0.665 41.495 40.800 0.050 0.000 1.444 581 D HN 0.374 nan 8.370 nan 0.000 0.567 582 Q N -0.946 118.951 119.800 0.162 0.000 2.364 582 Q HA -0.112 4.228 4.340 0.001 0.000 0.209 582 Q C 1.422 177.467 176.000 0.075 0.000 0.977 582 Q CA 1.015 56.955 55.803 0.228 0.000 0.885 582 Q CB 0.045 28.941 28.738 0.263 0.000 0.941 582 Q HN 0.381 nan 8.270 nan 0.000 0.464 583 K N -0.652 119.748 120.400 -0.001 0.000 2.361 583 K HA 0.062 4.383 4.320 0.001 0.000 0.196 583 K C 0.284 176.812 176.600 -0.121 0.000 1.039 583 K CA 0.745 57.012 56.287 -0.032 0.000 1.001 583 K CB 0.462 32.952 32.500 -0.017 0.000 0.795 583 K HN 0.228 nan 8.250 nan 0.000 0.495 584 G N 0.247 108.897 108.800 -0.250 0.000 2.369 584 G HA2 -0.104 3.857 3.960 0.001 0.000 0.295 584 G HA3 -0.104 3.857 3.960 0.001 0.000 0.295 584 G C -1.969 172.463 174.900 -0.781 0.000 1.298 584 G CA -0.936 43.891 45.100 -0.455 0.000 0.940 584 G HN 0.130 nan 8.290 nan 0.000 0.536 585 N N 0.194 118.364 118.700 -0.882 0.000 2.408 585 N HA 0.704 5.445 4.740 0.001 0.000 0.280 585 N C -0.271 174.999 175.510 -0.400 0.000 1.002 585 N CA -0.366 52.212 53.050 -0.787 0.000 0.907 585 N CB 0.924 38.948 38.487 -0.772 0.000 1.161 585 N HN 0.619 nan 8.380 nan 0.000 0.488 586 R N 1.897 122.204 120.500 -0.321 0.000 2.686 586 R HA 0.450 4.791 4.340 0.001 0.000 0.283 586 R C -1.086 175.033 176.300 -0.301 0.000 0.978 586 R CA -1.076 54.867 56.100 -0.261 0.000 0.897 586 R CB 1.911 32.082 30.300 -0.215 0.000 1.192 586 R HN 0.324 nan 8.270 nan 0.000 0.457 587 L N 2.308 123.363 121.223 -0.280 0.000 2.257 587 L HA 0.322 4.663 4.340 0.001 0.000 0.290 587 L C -0.583 176.043 176.870 -0.406 0.000 1.044 587 L CA 0.392 55.027 54.840 -0.342 0.000 0.810 587 L CB 0.738 42.653 42.059 -0.241 0.000 1.193 587 L HN 0.571 nan 8.230 nan 0.000 0.425 588 E N 2.677 122.465 120.200 -0.688 0.000 2.244 588 E HA 0.528 4.879 4.350 0.001 0.000 0.266 588 E C -0.933 175.324 176.600 -0.571 0.000 0.914 588 E CA -0.831 55.180 56.400 -0.648 0.000 0.794 588 E CB 1.779 31.040 29.700 -0.732 0.000 1.210 588 E HN 0.475 nan 8.360 nan 0.000 0.414 589 T N 3.634 118.059 114.554 -0.215 0.000 2.809 589 T HA 0.342 4.693 4.350 0.001 0.000 0.296 589 T C -2.122 172.649 174.700 0.119 0.000 1.015 589 T CA -1.269 60.798 62.100 -0.056 0.000 0.954 589 T CB 0.984 69.830 68.868 -0.036 0.000 0.950 589 T HN 0.329 nan 8.240 nan 0.000 0.450 590 P HA 0.432 nan 4.420 nan 0.000 0.277 590 P C 0.377 177.738 177.300 0.103 0.000 1.271 590 P CA -0.418 62.832 63.100 0.251 0.000 0.795 590 P CB 0.652 32.549 31.700 0.329 0.000 1.101 591 G N -0.517 108.254 108.800 -0.047 0.000 2.539 591 G HA2 0.518 4.478 3.960 0.001 0.000 0.258 591 G HA3 0.518 4.478 3.960 0.001 0.000 0.258 591 G C -0.788 173.623 174.900 -0.814 0.000 1.202 591 G CA -0.566 44.343 45.100 -0.317 0.000 0.851 591 G HN 0.503 nan 8.290 nan 0.000 0.556 592 F N -1.472 118.138 119.950 -0.568 0.000 2.588 592 F HA 0.725 5.251 4.527 -0.001 0.000 0.314 592 F C 0.764 176.463 175.800 -0.168 0.000 1.069 592 F CA -1.055 56.655 58.000 -0.483 0.000 0.931 592 F CB 1.638 40.525 39.000 -0.189 0.000 1.260 592 F HN 0.543 nan 8.300 nan 0.000 0.465 593 A N 1.775 124.697 122.820 0.171 0.000 1.930 593 A HA 0.133 4.454 4.320 0.001 0.000 0.215 593 A C 0.878 178.591 177.584 0.216 0.000 1.176 593 A CA 0.392 52.575 52.037 0.242 0.000 0.632 593 A CB -0.453 18.717 19.000 0.283 0.000 0.819 593 A HN 0.772 nan 8.150 nan 0.000 0.445 594 L N 1.356 122.758 121.223 0.299 0.000 2.454 594 L HA 0.188 4.529 4.340 0.001 0.000 0.284 594 L C -0.219 176.852 176.870 0.334 0.000 1.139 594 L CA -0.348 54.642 54.840 0.249 0.000 0.911 594 L CB 0.104 42.264 42.059 0.168 0.000 1.262 594 L HN 0.151 nan 8.230 nan 0.000 0.453 595 K N 0.000 120.533 120.400 0.222 0.000 2.780 595 K HA 0.000 4.321 4.320 0.001 0.000 0.191 595 K CA 0.000 56.411 56.287 0.207 0.000 0.838 595 K CB 0.000 32.559 32.500 0.098 0.000 1.064 595 K HN 0.000 nan 8.250 nan 0.000 0.543