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 1s4m_1_B DATA FIRST_RESID 301 DATA SEQUENCE MVVSIGVFDG VHIGHQKVLR TMKEIAFFRK DDSLIYTISY PPEYFLPDFP DATA SEQUENCE GLLMTVESRV EMLSRYARTV VLDFFRIKDL TPEGFVERYL SGVSAVVVGR DATA SEQUENCE DFRFGKNASG NASFLRKKGV EVYEIEDVVV QGKRVSSSLI RNLVQEGRVE DATA SEQUENCE EIPAYLGRYF EIEGIVHKXX XXXXXXXFPT ANIDRGNEKL VDLKRGVYLV DATA SEQUENCE RVHLPDGKKK FGVMNVGFXX XXXXXXNVKY EVYILDFEGD LYGQRLKLEV DATA SEQUENCE LKFMRDEKKF DSIEELKAAI DQDVKSARNM IDDIINSKF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 301 M C 0.000 176.312 176.300 0.020 0.000 1.140 301 M CA 0.000 55.302 55.300 0.004 0.000 0.988 301 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 302 V N 2.072 122.004 119.914 0.029 0.000 2.583 302 V HA 0.756 4.877 4.120 0.001 0.000 0.287 302 V C -1.062 175.046 176.094 0.022 0.000 1.051 302 V CA -0.164 62.167 62.300 0.052 0.000 1.010 302 V CB 1.311 33.181 31.823 0.079 0.000 0.988 302 V HN 0.630 nan 8.190 nan 0.000 0.478 303 V N 6.141 126.075 119.914 0.034 0.000 2.680 303 V HA 0.619 4.740 4.120 0.001 0.000 0.309 303 V C -0.054 176.062 176.094 0.037 0.000 1.052 303 V CA -0.410 61.894 62.300 0.006 0.000 0.908 303 V CB 2.470 34.319 31.823 0.043 0.000 1.001 303 V HN 1.056 nan 8.190 nan 0.000 0.431 304 S N 4.964 120.685 115.700 0.035 0.000 2.537 304 S HA 0.854 5.324 4.470 0.001 0.000 0.301 304 S C -0.645 174.091 174.600 0.227 0.000 1.092 304 S CA -0.676 57.592 58.200 0.113 0.000 1.048 304 S CB 1.867 65.135 63.200 0.113 0.000 1.053 304 S HN 0.513 nan 8.310 nan 0.000 0.501 305 I N 0.750 121.428 120.570 0.179 0.000 2.619 305 I HA 0.803 4.974 4.170 0.001 0.000 0.292 305 I C 0.242 176.274 176.117 -0.142 0.000 1.100 305 I CA -0.441 60.941 61.300 0.138 0.000 1.043 305 I CB 2.367 40.362 38.000 -0.008 0.000 1.239 305 I HN 0.946 nan 8.210 nan 0.000 0.420 306 G N 2.920 111.516 108.800 -0.339 0.000 2.320 306 G HA2 0.310 4.271 3.960 0.001 0.000 0.297 306 G HA3 0.310 4.271 3.960 0.001 0.000 0.297 306 G C -0.281 174.119 174.900 -0.834 0.000 1.344 306 G CA -0.539 44.067 45.100 -0.823 0.000 0.851 306 G HN 0.290 nan 8.290 nan 0.000 0.567 307 V N -0.426 119.121 119.914 -0.612 0.000 2.302 307 V HA 0.169 4.290 4.120 0.001 0.000 0.243 307 V C 1.677 177.578 176.094 -0.322 0.000 1.036 307 V CA 2.158 64.270 62.300 -0.312 0.000 1.020 307 V CB -1.194 30.537 31.823 -0.153 0.000 0.657 307 V HN 1.163 nan 8.190 nan 0.000 0.453 308 F N -0.137 119.565 119.950 -0.412 0.000 3.043 308 F HA -0.159 4.369 4.527 0.002 0.000 0.290 308 F C 0.301 175.704 175.800 -0.661 0.000 0.844 308 F CA 0.365 57.701 58.000 -1.107 0.000 1.184 308 F CB -2.402 36.206 39.000 -0.653 0.000 1.246 308 F HN 0.317 nan 8.300 nan 0.000 0.536 309 D N 0.694 121.013 120.400 -0.135 0.000 2.412 309 D HA 0.411 5.052 4.640 0.001 0.000 0.257 309 D C 1.283 177.678 176.300 0.158 0.000 1.217 309 D CA 2.022 56.057 54.000 0.059 0.000 0.897 309 D CB 0.459 41.353 40.800 0.156 0.000 1.132 309 D HN 0.654 nan 8.370 nan 0.000 0.493 310 G N 2.494 111.374 108.800 0.134 0.000 2.254 310 G HA2 -0.288 3.673 3.960 0.001 0.000 0.225 310 G HA3 -0.288 3.673 3.960 0.001 0.000 0.225 310 G C 0.688 175.706 174.900 0.195 0.000 1.003 310 G CA -0.105 45.115 45.100 0.200 0.000 0.622 310 G HN 1.394 nan 8.290 nan 0.000 0.507 311 V N 1.817 121.829 119.914 0.163 0.000 5.726 311 V HA -0.217 3.904 4.120 0.001 0.000 0.260 311 V C 1.079 177.324 176.094 0.251 0.000 0.657 311 V CA 2.188 64.586 62.300 0.164 0.000 0.584 311 V CB -2.747 29.103 31.823 0.045 0.000 0.241 311 V HN 1.707 nan 8.190 nan 0.000 0.652 312 H N 0.502 119.819 119.070 0.411 0.000 2.408 312 H HA 0.578 5.135 4.556 0.001 0.000 0.352 312 H C 1.577 176.950 175.328 0.075 0.000 1.607 312 H CA -0.549 55.588 56.048 0.148 0.000 1.445 312 H CB 0.234 30.033 29.762 0.062 0.000 1.664 312 H HN 0.318 nan 8.280 nan 0.000 0.605 313 I N -2.769 117.978 120.570 0.294 0.000 2.614 313 I HA 0.022 4.192 4.170 0.001 0.000 0.258 313 I C 1.886 178.110 176.117 0.179 0.000 1.189 313 I CA 1.566 62.969 61.300 0.171 0.000 1.462 313 I CB -0.786 37.258 38.000 0.074 0.000 1.092 313 I HN 0.648 nan 8.210 nan 0.000 0.442 314 G N 0.733 109.706 108.800 0.288 0.000 2.402 314 G HA2 -0.190 3.771 3.960 0.001 0.000 0.216 314 G HA3 -0.190 3.771 3.960 0.001 0.000 0.216 314 G C 1.293 176.297 174.900 0.172 0.000 1.162 314 G CA 1.052 46.262 45.100 0.183 0.000 0.777 314 G HN 0.559 nan 8.290 nan 0.000 0.539 315 H N 0.043 119.243 119.070 0.217 0.000 2.321 315 H HA -0.054 4.503 4.556 0.001 0.000 0.300 315 H C 2.888 178.174 175.328 -0.071 0.000 1.087 315 H CA 1.494 57.578 56.048 0.060 0.000 1.319 315 H CB 0.055 29.777 29.762 -0.067 0.000 1.379 315 H HN 0.354 nan 8.280 nan 0.000 0.501 316 Q N 0.598 120.433 119.800 0.059 0.000 2.181 316 Q HA -0.183 4.158 4.340 0.001 0.000 0.205 316 Q C 2.215 178.202 176.000 -0.022 0.000 0.980 316 Q CA 1.314 57.085 55.803 -0.053 0.000 0.862 316 Q CB 0.027 28.818 28.738 0.088 0.000 0.905 316 Q HN 0.386 nan 8.270 nan 0.000 0.429 317 K N 0.401 120.824 120.400 0.039 0.000 2.057 317 K HA -0.140 4.181 4.320 0.001 0.000 0.206 317 K C 1.953 178.564 176.600 0.018 0.000 1.050 317 K CA 1.109 57.416 56.287 0.032 0.000 0.935 317 K CB 0.039 32.566 32.500 0.046 0.000 0.715 317 K HN 0.032 nan 8.250 nan 0.000 0.439 318 V N 1.999 121.942 119.914 0.048 0.000 2.255 318 V HA -0.285 3.836 4.120 0.001 0.000 0.247 318 V C 2.361 178.434 176.094 -0.035 0.000 1.051 318 V CA 1.799 64.137 62.300 0.063 0.000 1.018 318 V CB -0.378 31.573 31.823 0.213 0.000 0.641 318 V HN 0.338 nan 8.190 nan 0.000 0.445 319 L N -0.794 120.319 121.223 -0.183 0.000 2.056 319 L HA -0.152 4.188 4.340 0.001 0.000 0.207 319 L C 2.755 179.552 176.870 -0.122 0.000 1.078 319 L CA 1.560 56.207 54.840 -0.321 0.000 0.749 319 L CB -0.648 40.885 42.059 -0.877 0.000 0.901 319 L HN 0.230 nan 8.230 nan 0.000 0.433 320 R N -0.575 119.896 120.500 -0.049 0.000 2.115 320 R HA -0.105 4.236 4.340 0.001 0.000 0.230 320 R C 2.286 178.591 176.300 0.007 0.000 1.111 320 R CA 1.717 57.840 56.100 0.039 0.000 0.976 320 R CB -0.528 29.805 30.300 0.055 0.000 0.870 320 R HN 0.357 nan 8.270 nan 0.000 0.445 321 T N 1.648 116.192 114.554 -0.016 0.000 2.708 321 T HA -0.182 4.168 4.350 0.001 0.000 0.266 321 T C 1.737 176.425 174.700 -0.021 0.000 1.037 321 T CA 1.414 63.491 62.100 -0.039 0.000 1.146 321 T CB -0.146 68.692 68.868 -0.050 0.000 0.865 321 T HN 0.268 nan 8.240 nan 0.000 0.435 322 M N 1.038 120.638 119.600 -0.001 0.000 2.073 322 M HA -0.202 4.279 4.480 0.001 0.000 0.258 322 M C 1.943 178.270 176.300 0.045 0.000 1.070 322 M CA 1.770 57.083 55.300 0.022 0.000 1.103 322 M CB -0.177 32.422 32.600 -0.002 0.000 1.321 322 M HN -0.017 nan 8.290 nan 0.000 0.405 323 K N 0.218 120.647 120.400 0.048 0.000 2.097 323 K HA -0.127 4.193 4.320 0.001 0.000 0.206 323 K C 1.801 178.466 176.600 0.108 0.000 1.049 323 K CA 1.247 57.581 56.287 0.079 0.000 0.933 323 K CB -0.576 31.974 32.500 0.083 0.000 0.717 323 K HN 0.501 nan 8.250 nan 0.000 0.442 324 E N 0.878 121.122 120.200 0.073 0.000 2.106 324 E HA -0.052 4.299 4.350 0.001 0.000 0.192 324 E C 2.222 178.928 176.600 0.177 0.000 0.984 324 E CA 0.640 57.101 56.400 0.102 0.000 0.806 324 E CB -0.218 29.487 29.700 0.009 0.000 0.750 324 E HN 0.329 nan 8.360 nan 0.000 0.458 325 I N 1.089 121.722 120.570 0.105 0.000 2.252 325 I HA -0.234 3.937 4.170 0.001 0.000 0.245 325 I C 2.458 178.697 176.117 0.202 0.000 1.102 325 I CA 1.001 62.390 61.300 0.148 0.000 1.385 325 I CB -0.315 37.738 38.000 0.089 0.000 1.064 325 I HN -0.011 nan 8.210 nan 0.000 0.414 326 A N 0.705 123.618 122.820 0.155 0.000 1.908 326 A HA -0.272 4.049 4.320 0.001 0.000 0.218 326 A C 2.243 179.914 177.584 0.146 0.000 1.181 326 A CA 1.614 53.726 52.037 0.125 0.000 0.627 326 A CB -0.976 18.083 19.000 0.098 0.000 0.818 326 A HN 0.472 nan 8.150 nan 0.000 0.445 327 F N -0.790 119.205 119.950 0.076 0.000 2.113 327 F HA -0.102 4.426 4.527 0.002 0.000 0.297 327 F C 1.887 177.751 175.800 0.107 0.000 1.103 327 F CA 1.697 59.740 58.000 0.072 0.000 1.248 327 F CB -0.455 38.587 39.000 0.071 0.000 0.999 327 F HN 0.254 nan 8.300 nan 0.000 0.475 328 F N 1.822 121.815 119.950 0.071 0.000 2.091 328 F HA -0.171 4.357 4.527 0.001 0.000 0.299 328 F C 2.279 178.011 175.800 -0.114 0.000 1.103 328 F CA 1.948 59.930 58.000 -0.030 0.000 1.228 328 F CB -0.501 38.531 39.000 0.053 0.000 0.984 328 F HN -0.098 nan 8.300 nan 0.000 0.477 329 R N 0.289 120.755 120.500 -0.056 0.000 2.310 329 R HA 0.066 4.407 4.340 0.001 0.000 0.202 329 R C 0.304 176.504 176.300 -0.165 0.000 0.933 329 R CA 0.295 56.306 56.100 -0.148 0.000 1.054 329 R CB -0.204 30.099 30.300 0.006 0.000 0.985 329 R HN 0.208 nan 8.270 nan 0.000 0.489 330 K N 1.182 121.461 120.400 -0.201 0.000 3.071 330 K HA -0.169 4.152 4.320 0.001 0.000 0.265 330 K C -0.883 175.665 176.600 -0.087 0.000 1.060 330 K CA 0.954 57.133 56.287 -0.181 0.000 0.767 330 K CB -0.951 31.426 32.500 -0.204 0.000 1.241 330 K HN 0.221 nan 8.250 nan 0.000 0.486 331 D N 0.067 120.442 120.400 -0.042 0.000 2.506 331 D HA 0.326 4.967 4.640 0.001 0.000 0.254 331 D C 0.122 176.424 176.300 0.004 0.000 1.089 331 D CA -0.548 53.444 54.000 -0.014 0.000 1.050 331 D CB 0.837 41.641 40.800 0.005 0.000 1.221 331 D HN -0.041 nan 8.370 nan 0.000 0.589 332 D N -0.577 119.824 120.400 0.002 0.000 2.387 332 D HA 0.421 5.061 4.640 0.001 0.000 0.255 332 D C -0.392 175.910 176.300 0.003 0.000 1.081 332 D CA -0.224 53.778 54.000 0.003 0.000 0.994 332 D CB 1.285 42.080 40.800 -0.009 0.000 1.127 332 D HN 0.039 nan 8.370 nan 0.000 0.513 333 S N -0.020 115.678 115.700 -0.003 0.000 2.549 333 S HA 0.614 5.085 4.470 0.001 0.000 0.297 333 S C -0.720 173.844 174.600 -0.059 0.000 1.115 333 S CA -0.658 57.532 58.200 -0.016 0.000 1.059 333 S CB 1.413 64.614 63.200 0.002 0.000 1.046 333 S HN 0.327 nan 8.310 nan 0.000 0.506 334 L N 2.893 124.056 121.223 -0.100 0.000 2.505 334 L HA 0.636 4.977 4.340 0.001 0.000 0.266 334 L C -1.839 174.899 176.870 -0.221 0.000 0.954 334 L CA -0.286 54.439 54.840 -0.191 0.000 0.852 334 L CB 1.196 43.085 42.059 -0.283 0.000 1.282 334 L HN 0.672 nan 8.230 nan 0.000 0.403 335 I N 5.184 125.628 120.570 -0.211 0.000 2.354 335 I HA 0.326 4.497 4.170 0.001 0.000 0.292 335 I C -1.141 174.910 176.117 -0.110 0.000 0.989 335 I CA -0.586 60.626 61.300 -0.146 0.000 1.188 335 I CB 1.274 39.167 38.000 -0.177 0.000 1.342 335 I HN 0.494 nan 8.210 nan 0.000 0.457 336 Y N 4.053 124.412 120.300 0.099 0.000 2.353 336 Y HA 0.318 4.869 4.550 0.001 0.000 0.340 336 Y C 0.617 176.630 175.900 0.188 0.000 0.972 336 Y CA -0.610 57.542 58.100 0.086 0.000 1.157 336 Y CB 1.720 40.209 38.460 0.048 0.000 1.157 336 Y HN 0.376 nan 8.280 nan 0.000 0.495 337 T N 5.589 120.325 114.554 0.303 0.000 2.771 337 T HA 0.553 4.904 4.350 0.001 0.000 0.281 337 T C -0.239 174.526 174.700 0.107 0.000 0.982 337 T CA -0.587 61.667 62.100 0.257 0.000 0.978 337 T CB 0.073 69.088 68.868 0.245 0.000 0.930 337 T HN 0.469 nan 8.240 nan 0.000 0.447 338 I N 5.206 125.806 120.570 0.051 0.000 2.396 338 I HA 0.089 4.260 4.170 0.001 0.000 0.289 338 I C 2.025 178.106 176.117 -0.059 0.000 1.056 338 I CA -0.329 60.993 61.300 0.037 0.000 1.365 338 I CB 1.294 39.340 38.000 0.077 0.000 1.407 338 I HN 0.888 nan 8.210 nan 0.000 0.509 339 S N 5.947 121.579 115.700 -0.113 0.000 2.393 339 S HA -0.241 4.230 4.470 0.001 0.000 0.235 339 S C 0.248 174.405 174.600 -0.739 0.000 1.061 339 S CA 1.308 59.236 58.200 -0.455 0.000 1.129 339 S CB -0.384 62.548 63.200 -0.446 0.000 1.011 339 S HN 0.561 nan 8.310 nan 0.000 0.436 340 Y N 1.197 121.441 120.300 -0.094 0.000 2.581 340 Y HA 0.684 5.235 4.550 0.001 0.000 0.345 340 Y C -2.749 172.923 175.900 -0.379 0.000 1.036 340 Y CA -2.722 55.177 58.100 -0.334 0.000 1.042 340 Y CB 1.355 39.410 38.460 -0.676 0.000 1.289 340 Y HN 0.021 nan 8.280 nan 0.000 0.471 341 P HA 0.262 nan 4.420 nan 0.000 0.279 341 P C -2.524 174.432 177.300 -0.573 0.000 1.252 341 P CA -1.927 60.975 63.100 -0.331 0.000 0.811 341 P CB 2.015 33.605 31.700 -0.185 0.000 1.035 342 P HA -0.176 nan 4.420 nan 0.000 0.215 342 P C 1.237 178.415 177.300 -0.203 0.000 1.153 342 P CA 1.675 64.516 63.100 -0.431 0.000 0.853 342 P CB -0.052 31.567 31.700 -0.134 0.000 0.788 343 E N -1.837 118.217 120.200 -0.245 0.000 2.209 343 E HA -0.227 4.124 4.350 0.001 0.000 0.196 343 E C 1.805 178.051 176.600 -0.589 0.000 0.993 343 E CA 0.888 57.142 56.400 -0.243 0.000 0.819 343 E CB -1.241 28.411 29.700 -0.079 0.000 0.745 343 E HN 0.380 nan 8.360 nan 0.000 0.477 344 Y N -0.303 119.281 120.300 -1.192 0.000 2.193 344 Y HA -0.232 4.319 4.550 0.001 0.000 0.285 344 Y C 0.983 176.365 175.900 -0.863 0.000 1.166 344 Y CA 1.448 58.658 58.100 -1.484 0.000 1.181 344 Y CB -0.052 37.591 38.460 -1.362 0.000 0.976 344 Y HN 0.023 nan 8.280 nan 0.000 0.520 345 F N -0.510 119.336 119.950 -0.175 0.000 2.645 345 F HA 0.222 4.750 4.527 0.002 0.000 0.300 345 F C -0.281 175.496 175.800 -0.039 0.000 1.115 345 F CA -0.260 57.717 58.000 -0.039 0.000 1.355 345 F CB -0.008 39.091 39.000 0.164 0.000 1.026 345 F HN -0.124 nan 8.300 nan 0.000 0.536 346 L N -0.105 121.140 121.223 0.037 0.000 2.286 346 L HA 0.562 4.902 4.340 0.001 0.000 0.265 346 L C -2.161 174.729 176.870 0.034 0.000 1.012 346 L CA -2.970 51.901 54.840 0.052 0.000 0.818 346 L CB 0.701 42.785 42.059 0.040 0.000 1.337 346 L HN -0.242 nan 8.230 nan 0.000 0.438 347 P HA 0.156 nan 4.420 nan 0.000 0.266 347 P C -0.565 176.763 177.300 0.046 0.000 1.195 347 P CA 0.251 63.370 63.100 0.032 0.000 0.768 347 P CB 0.293 32.009 31.700 0.026 0.000 0.838 348 D N -0.793 119.628 120.400 0.035 0.000 2.981 348 D HA -0.213 4.428 4.640 0.001 0.000 0.223 348 D C -0.220 176.121 176.300 0.068 0.000 1.151 348 D CA 0.635 54.655 54.000 0.032 0.000 0.827 348 D CB -1.717 39.095 40.800 0.020 0.000 1.101 348 D HN 0.282 nan 8.370 nan 0.000 0.426 349 F N 1.011 120.907 119.950 -0.090 0.000 2.543 349 F HA 0.225 4.753 4.527 0.001 0.000 0.375 349 F C -1.241 174.510 175.800 -0.081 0.000 1.075 349 F CA -1.819 56.125 58.000 -0.094 0.000 1.225 349 F CB 0.851 39.752 39.000 -0.165 0.000 1.099 349 F HN -0.233 nan 8.300 nan 0.000 0.561 350 P HA 0.091 nan 4.420 nan 0.000 0.218 350 P C -0.225 176.741 177.300 -0.556 0.000 1.148 350 P CA 1.584 64.380 63.100 -0.505 0.000 0.822 350 P CB -0.129 31.300 31.700 -0.451 0.000 0.784 351 G N -1.981 106.159 108.800 -1.100 0.000 2.525 351 G HA2 -0.069 3.891 3.960 0.001 0.000 0.685 351 G HA3 -0.069 3.891 3.960 0.001 0.000 0.685 351 G C -0.897 173.862 174.900 -0.235 0.000 1.285 351 G CA -1.058 43.778 45.100 -0.440 0.000 0.849 351 G HN 0.115 nan 8.290 nan 0.000 0.653 352 L N 0.620 121.995 121.223 0.253 0.000 2.479 352 L HA 0.244 4.585 4.340 0.001 0.000 0.270 352 L C 1.995 178.967 176.870 0.170 0.000 1.236 352 L CA -0.447 54.566 54.840 0.288 0.000 0.823 352 L CB 0.284 42.555 42.059 0.353 0.000 1.098 352 L HN 0.585 nan 8.230 nan 0.000 0.500 353 L N 0.997 122.336 121.223 0.194 0.000 2.270 353 L HA 0.100 4.441 4.340 0.001 0.000 0.210 353 L C 0.517 177.524 176.870 0.227 0.000 1.104 353 L CA 0.635 55.627 54.840 0.255 0.000 0.804 353 L CB 0.079 42.294 42.059 0.260 0.000 0.937 353 L HN 0.649 nan 8.230 nan 0.000 0.450 354 M N -2.694 116.992 119.600 0.143 0.000 2.773 354 M HA 0.371 4.852 4.480 0.001 0.000 0.270 354 M C -0.503 175.840 176.300 0.072 0.000 1.238 354 M CA -0.837 54.502 55.300 0.065 0.000 0.832 354 M CB 1.541 34.161 32.600 0.034 0.000 1.672 354 M HN -0.167 nan 8.290 nan 0.000 0.480 355 T N -0.812 113.764 114.554 0.037 0.000 2.860 355 T HA 0.349 4.700 4.350 0.001 0.000 0.299 355 T C 1.107 175.817 174.700 0.017 0.000 1.045 355 T CA -0.598 61.530 62.100 0.048 0.000 1.071 355 T CB 1.136 70.019 68.868 0.025 0.000 0.985 355 T HN 0.502 nan 8.240 nan 0.000 0.537 356 V N 1.241 121.151 119.914 -0.007 0.000 2.324 356 V HA -0.186 3.935 4.120 0.001 0.000 0.250 356 V C 2.856 178.926 176.094 -0.041 0.000 1.060 356 V CA 2.414 64.672 62.300 -0.070 0.000 1.042 356 V CB -1.056 30.676 31.823 -0.151 0.000 0.650 356 V HN 1.095 nan 8.190 nan 0.000 0.450 357 E N -0.132 120.054 120.200 -0.025 0.000 2.085 357 E HA -0.249 4.102 4.350 0.001 0.000 0.194 357 E C 2.347 178.933 176.600 -0.024 0.000 0.994 357 E CA 1.809 58.196 56.400 -0.022 0.000 0.801 357 E CB -0.138 29.552 29.700 -0.016 0.000 0.743 357 E HN 0.564 nan 8.360 nan 0.000 0.453 358 S N 0.130 115.816 115.700 -0.023 0.000 2.387 358 S HA -0.106 4.365 4.470 0.001 0.000 0.226 358 S C 1.850 176.441 174.600 -0.016 0.000 1.026 358 S CA 0.853 59.036 58.200 -0.028 0.000 0.972 358 S CB -0.222 62.956 63.200 -0.035 0.000 0.814 358 S HN 0.279 nan 8.310 nan 0.000 0.477 359 R N 1.015 121.508 120.500 -0.011 0.000 2.083 359 R HA -0.093 4.247 4.340 0.001 0.000 0.237 359 R C 1.989 178.280 176.300 -0.016 0.000 1.137 359 R CA 1.659 57.755 56.100 -0.007 0.000 0.951 359 R CB -0.547 29.748 30.300 -0.008 0.000 0.851 359 R HN 0.289 nan 8.270 nan 0.000 0.434 360 V N 1.314 121.216 119.914 -0.019 0.000 2.407 360 V HA -0.219 3.901 4.120 0.001 0.000 0.248 360 V C 2.357 178.442 176.094 -0.015 0.000 1.055 360 V CA 2.165 64.454 62.300 -0.019 0.000 1.049 360 V CB -0.601 31.211 31.823 -0.018 0.000 0.662 360 V HN 0.484 nan 8.190 nan 0.000 0.455 361 E N -0.160 120.031 120.200 -0.016 0.000 2.085 361 E HA -0.252 4.099 4.350 0.001 0.000 0.194 361 E C 2.268 178.865 176.600 -0.005 0.000 0.994 361 E CA 1.712 58.102 56.400 -0.016 0.000 0.801 361 E CB -0.129 29.556 29.700 -0.025 0.000 0.743 361 E HN 0.541 nan 8.360 nan 0.000 0.453 362 M N 0.017 119.621 119.600 0.006 0.000 2.156 362 M HA -0.117 4.364 4.480 0.001 0.000 0.264 362 M C 2.340 178.695 176.300 0.091 0.000 1.067 362 M CA 1.044 56.368 55.300 0.041 0.000 1.131 362 M CB -0.136 32.495 32.600 0.051 0.000 1.368 362 M HN 0.206 nan 8.290 nan 0.000 0.416 363 L N -0.559 120.682 121.223 0.030 0.000 2.093 363 L HA -0.152 4.189 4.340 0.001 0.000 0.208 363 L C 2.411 179.318 176.870 0.062 0.000 1.085 363 L CA 0.900 55.743 54.840 0.005 0.000 0.755 363 L CB -0.663 41.320 42.059 -0.127 0.000 0.904 363 L HN 0.239 nan 8.230 nan 0.000 0.435 364 S N -0.425 115.287 115.700 0.019 0.000 2.469 364 S HA -0.097 4.373 4.470 0.001 0.000 0.238 364 S C 1.914 176.513 174.600 -0.001 0.000 0.998 364 S CA 0.796 58.998 58.200 0.003 0.000 0.957 364 S CB -0.254 62.938 63.200 -0.012 0.000 0.764 364 S HN 0.391 nan 8.310 nan 0.000 0.514 365 R N -0.386 120.110 120.500 -0.006 0.000 2.189 365 R HA 0.019 4.359 4.340 0.001 0.000 0.218 365 R C 1.423 177.614 176.300 -0.181 0.000 1.074 365 R CA 0.984 57.015 56.100 -0.115 0.000 0.991 365 R CB -0.204 29.979 30.300 -0.195 0.000 0.883 365 R HN 0.493 nan 8.270 nan 0.000 0.457 366 Y N -0.337 119.913 120.300 -0.083 0.000 2.301 366 Y HA 0.190 4.741 4.550 0.002 0.000 0.295 366 Y C 0.980 176.833 175.900 -0.078 0.000 1.119 366 Y CA 0.546 58.594 58.100 -0.086 0.000 1.162 366 Y CB 0.481 38.867 38.460 -0.123 0.000 1.046 366 Y HN 0.039 nan 8.280 nan 0.000 0.538 367 A N -0.591 122.276 122.820 0.078 0.000 2.490 367 A HA 0.410 4.731 4.320 0.001 0.000 0.292 367 A C -1.118 176.453 177.584 -0.021 0.000 1.047 367 A CA -1.038 51.006 52.037 0.011 0.000 0.632 367 A CB 0.226 19.225 19.000 -0.002 0.000 1.323 367 A HN 0.068 nan 8.150 nan 0.000 0.448 368 R N 0.485 120.963 120.500 -0.036 0.000 2.494 368 R HA 0.312 4.653 4.340 0.001 0.000 0.291 368 R C -0.809 175.448 176.300 -0.072 0.000 0.953 368 R CA 1.346 57.417 56.100 -0.048 0.000 1.098 368 R CB -0.030 30.238 30.300 -0.054 0.000 0.911 368 R HN 0.634 nan 8.270 nan 0.000 0.407 369 T N 4.010 118.532 114.554 -0.054 0.000 2.824 369 T HA 0.410 4.761 4.350 0.001 0.000 0.282 369 T C -1.034 173.655 174.700 -0.019 0.000 0.993 369 T CA -0.627 61.441 62.100 -0.052 0.000 0.967 369 T CB 1.826 70.671 68.868 -0.038 0.000 0.960 369 T HN 0.296 nan 8.240 nan 0.000 0.441 370 V N 3.509 123.428 119.914 0.008 0.000 2.540 370 V HA 0.435 4.556 4.120 0.001 0.000 0.302 370 V C -0.134 176.048 176.094 0.147 0.000 1.035 370 V CA -0.833 61.521 62.300 0.090 0.000 0.873 370 V CB 2.053 33.963 31.823 0.144 0.000 0.992 370 V HN 0.727 nan 8.190 nan 0.000 0.428 371 V N 6.294 126.263 119.914 0.092 0.000 2.498 371 V HA 0.392 4.513 4.120 0.001 0.000 0.279 371 V C -0.034 176.091 176.094 0.051 0.000 1.048 371 V CA -0.328 62.008 62.300 0.060 0.000 0.967 371 V CB 1.356 33.185 31.823 0.009 0.000 0.988 371 V HN 0.594 nan 8.190 nan 0.000 0.473 372 L N 4.008 125.242 121.223 0.018 0.000 2.287 372 L HA 0.441 4.782 4.340 0.001 0.000 0.287 372 L C -0.075 176.813 176.870 0.030 0.000 1.022 372 L CA -0.643 54.167 54.840 -0.050 0.000 0.814 372 L CB 1.618 43.559 42.059 -0.197 0.000 1.217 372 L HN 0.607 nan 8.230 nan 0.000 0.420 373 D N 2.253 122.695 120.400 0.069 0.000 2.358 373 D HA -0.080 4.561 4.640 0.001 0.000 0.258 373 D C 0.765 177.182 176.300 0.196 0.000 1.223 373 D CA 0.010 54.097 54.000 0.146 0.000 0.886 373 D CB 0.755 41.648 40.800 0.155 0.000 1.120 373 D HN 0.374 nan 8.370 nan 0.000 0.482 374 F N 4.486 124.528 119.950 0.153 0.000 2.091 374 F HA -0.213 4.315 4.527 0.002 0.000 0.299 374 F C 1.440 177.269 175.800 0.048 0.000 1.103 374 F CA 1.450 59.528 58.000 0.129 0.000 1.228 374 F CB -0.359 38.795 39.000 0.256 0.000 0.984 374 F HN 0.406 nan 8.300 nan 0.000 0.477 375 F N 0.337 120.249 119.950 -0.063 0.000 2.216 375 F HA -0.148 4.380 4.527 0.001 0.000 0.300 375 F C 2.399 178.072 175.800 -0.212 0.000 1.085 375 F CA 1.367 59.218 58.000 -0.248 0.000 1.326 375 F CB -0.567 38.367 39.000 -0.110 0.000 1.027 375 F HN -0.151 nan 8.300 nan 0.000 0.497 376 R N 0.635 121.159 120.500 0.040 0.000 2.064 376 R HA -0.094 4.247 4.340 0.001 0.000 0.228 376 R C 2.327 178.606 176.300 -0.035 0.000 1.144 376 R CA 1.829 57.945 56.100 0.026 0.000 0.932 376 R CB -1.263 29.091 30.300 0.089 0.000 0.833 376 R HN 0.447 nan 8.270 nan 0.000 0.429 377 I N 0.174 120.735 120.570 -0.014 0.000 2.756 377 I HA -0.176 3.995 4.170 0.001 0.000 0.262 377 I C 1.536 177.577 176.117 -0.127 0.000 1.225 377 I CA 1.522 62.853 61.300 0.053 0.000 1.472 377 I CB -0.392 37.731 38.000 0.206 0.000 1.094 377 I HN 0.139 nan 8.210 nan 0.000 0.454 378 K N 0.579 120.717 120.400 -0.437 0.000 2.288 378 K HA -0.092 4.229 4.320 0.001 0.000 0.201 378 K C 0.989 177.384 176.600 -0.340 0.000 1.048 378 K CA 1.406 57.369 56.287 -0.540 0.000 0.956 378 K CB -0.277 31.592 32.500 -1.052 0.000 0.746 378 K HN 0.326 nan 8.250 nan 0.000 0.461 379 D N 1.148 121.392 120.400 -0.261 0.000 2.305 379 D HA 0.072 4.713 4.640 0.001 0.000 0.206 379 D C 0.749 176.992 176.300 -0.095 0.000 0.974 379 D CA 0.249 54.148 54.000 -0.168 0.000 0.871 379 D CB 0.094 40.813 40.800 -0.134 0.000 0.947 379 D HN 0.174 nan 8.370 nan 0.000 0.516 380 L N 1.594 122.791 121.223 -0.043 0.000 2.483 380 L HA 0.053 4.394 4.340 0.001 0.000 0.275 380 L C 1.307 178.173 176.870 -0.006 0.000 1.220 380 L CA -0.058 54.796 54.840 0.024 0.000 0.833 380 L CB 0.398 42.548 42.059 0.152 0.000 1.102 380 L HN 0.007 nan 8.230 nan 0.000 0.490 381 T N -1.024 113.528 114.554 -0.004 0.000 2.816 381 T HA 0.216 4.567 4.350 0.001 0.000 0.282 381 T C -1.929 172.751 174.700 -0.033 0.000 0.993 381 T CA -1.660 60.402 62.100 -0.064 0.000 0.994 381 T CB 1.206 70.047 68.868 -0.045 0.000 1.025 381 T HN 0.342 nan 8.240 nan 0.000 0.529 382 P HA -0.067 nan 4.420 nan 0.000 0.215 382 P C 1.341 178.726 177.300 0.142 0.000 1.157 382 P CA 1.074 64.014 63.100 -0.267 0.000 0.868 382 P CB 0.026 30.909 31.700 -1.361 0.000 0.788 383 E N -0.542 119.722 120.200 0.107 0.000 2.049 383 E HA -0.150 4.201 4.350 0.001 0.000 0.198 383 E C 2.321 179.061 176.600 0.234 0.000 1.007 383 E CA 1.754 58.360 56.400 0.343 0.000 0.809 383 E CB -1.536 28.323 29.700 0.266 0.000 0.749 383 E HN 0.214 nan 8.360 nan 0.000 0.450 384 G N -0.083 108.805 108.800 0.148 0.000 2.450 384 G HA2 -0.296 3.665 3.960 0.001 0.000 0.220 384 G HA3 -0.296 3.665 3.960 0.001 0.000 0.220 384 G C 1.453 176.417 174.900 0.108 0.000 1.130 384 G CA 0.708 45.862 45.100 0.090 0.000 0.760 384 G HN 0.257 nan 8.290 nan 0.000 0.557 385 F N 1.079 121.099 119.950 0.117 0.000 2.075 385 F HA -0.079 4.449 4.527 0.001 0.000 0.297 385 F C 2.717 178.610 175.800 0.155 0.000 1.113 385 F CA 1.507 59.626 58.000 0.198 0.000 1.218 385 F CB -0.247 38.910 39.000 0.261 0.000 0.984 385 F HN 0.003 nan 8.300 nan 0.000 0.472 386 V N 0.536 120.675 119.914 0.375 0.000 2.343 386 V HA -0.310 3.810 4.120 0.001 0.000 0.247 386 V C 2.194 178.323 176.094 0.058 0.000 1.051 386 V CA 2.375 64.823 62.300 0.246 0.000 1.036 386 V CB -0.733 31.314 31.823 0.373 0.000 0.654 386 V HN 0.362 nan 8.190 nan 0.000 0.451 387 E N -0.297 119.928 120.200 0.043 0.000 2.110 387 E HA -0.201 4.150 4.350 0.001 0.000 0.193 387 E C 2.447 178.947 176.600 -0.168 0.000 0.988 387 E CA 1.143 57.522 56.400 -0.034 0.000 0.804 387 E CB -0.150 29.544 29.700 -0.009 0.000 0.745 387 E HN 0.515 nan 8.360 nan 0.000 0.458 388 R N -0.854 119.435 120.500 -0.353 0.000 2.161 388 R HA -0.020 4.320 4.340 0.001 0.000 0.213 388 R C 0.912 176.724 176.300 -0.812 0.000 1.055 388 R CA 0.862 56.555 56.100 -0.678 0.000 0.996 388 R CB 0.277 29.916 30.300 -1.102 0.000 0.901 388 R HN 0.247 nan 8.270 nan 0.000 0.456 389 Y N -1.764 118.331 120.300 -0.342 0.000 2.448 389 Y HA 0.274 4.825 4.550 0.002 0.000 0.257 389 Y C 1.037 176.888 175.900 -0.082 0.000 1.089 389 Y CA -0.129 57.759 58.100 -0.353 0.000 1.245 389 Y CB 0.794 38.643 38.460 -1.018 0.000 1.282 389 Y HN -0.147 nan 8.280 nan 0.000 0.529 390 L N 0.057 121.317 121.223 0.060 0.000 3.122 390 L HA 0.255 4.596 4.340 0.001 0.000 0.274 390 L C 0.573 177.491 176.870 0.079 0.000 1.222 390 L CA -0.303 54.609 54.840 0.121 0.000 1.028 390 L CB 0.356 42.498 42.059 0.139 0.000 1.386 390 L HN 0.021 nan 8.230 nan 0.000 0.578 391 S N 0.092 115.819 115.700 0.045 0.000 2.552 391 S HA 0.281 4.752 4.470 0.001 0.000 0.289 391 S C 1.408 176.029 174.600 0.035 0.000 1.304 391 S CA 0.440 58.658 58.200 0.030 0.000 1.063 391 S CB 1.015 64.219 63.200 0.007 0.000 0.848 391 S HN 0.581 nan 8.310 nan 0.000 0.499 392 G N 1.470 110.287 108.800 0.029 0.000 2.166 392 G HA2 -0.224 3.737 3.960 0.001 0.000 0.260 392 G HA3 -0.224 3.737 3.960 0.001 0.000 0.260 392 G C 0.019 174.939 174.900 0.032 0.000 0.986 392 G CA 0.150 45.265 45.100 0.024 0.000 0.683 392 G HN 1.258 nan 8.290 nan 0.000 0.527 393 V N 1.678 121.621 119.914 0.047 0.000 2.350 393 V HA 0.448 4.569 4.120 0.001 0.000 0.276 393 V C 1.505 177.628 176.094 0.049 0.000 1.028 393 V CA 0.470 62.802 62.300 0.053 0.000 0.860 393 V CB 1.406 33.277 31.823 0.080 0.000 0.990 393 V HN 0.632 nan 8.190 nan 0.000 0.453 394 S N 3.553 119.280 115.700 0.045 0.000 2.446 394 S HA 0.339 4.809 4.470 0.001 0.000 0.225 394 S C 0.714 175.344 174.600 0.049 0.000 1.016 394 S CA 0.414 58.639 58.200 0.042 0.000 0.943 394 S CB 0.309 63.535 63.200 0.042 0.000 0.786 394 S HN 1.026 nan 8.310 nan 0.000 0.508 395 A N 0.654 123.516 122.820 0.069 0.000 2.486 395 A HA 0.739 5.060 4.320 0.001 0.000 0.300 395 A C -1.107 176.530 177.584 0.088 0.000 1.048 395 A CA -0.642 51.445 52.037 0.083 0.000 0.696 395 A CB 1.851 20.956 19.000 0.175 0.000 1.278 395 A HN 0.238 nan 8.150 nan 0.000 0.405 396 V N 1.721 121.676 119.914 0.068 0.000 2.656 396 V HA 0.604 4.725 4.120 0.001 0.000 0.307 396 V C -0.673 175.462 176.094 0.068 0.000 1.051 396 V CA -0.551 61.781 62.300 0.052 0.000 0.893 396 V CB 1.965 33.797 31.823 0.015 0.000 0.999 396 V HN 0.740 nan 8.190 nan 0.000 0.426 397 V N 5.163 125.114 119.914 0.062 0.000 2.444 397 V HA 0.759 4.880 4.120 0.001 0.000 0.294 397 V C -0.309 175.782 176.094 -0.004 0.000 1.022 397 V CA -0.478 61.874 62.300 0.087 0.000 0.850 397 V CB 1.714 33.604 31.823 0.111 0.000 0.992 397 V HN 0.784 nan 8.190 nan 0.000 0.426 398 V N 1.908 121.791 119.914 -0.050 0.000 3.160 398 V HA 1.048 5.169 4.120 0.001 0.000 0.310 398 V C 0.343 176.441 176.094 0.007 0.000 1.181 398 V CA -0.287 61.924 62.300 -0.149 0.000 1.047 398 V CB 1.622 33.108 31.823 -0.562 0.000 1.068 398 V HN 0.858 nan 8.190 nan 0.000 0.441 399 G N 0.477 109.306 108.800 0.049 0.000 2.525 399 G HA2 0.506 4.467 3.960 0.001 0.000 0.287 399 G HA3 0.506 4.467 3.960 0.001 0.000 0.287 399 G C -0.234 174.742 174.900 0.126 0.000 1.350 399 G CA -1.007 44.158 45.100 0.108 0.000 1.039 399 G HN 0.791 nan 8.290 nan 0.000 0.513 400 R N -0.097 120.474 120.500 0.118 0.000 2.738 400 R HA 0.150 4.490 4.340 0.001 0.000 0.268 400 R C -0.198 176.181 176.300 0.132 0.000 1.062 400 R CA 0.034 56.203 56.100 0.115 0.000 1.158 400 R CB 0.112 30.462 30.300 0.083 0.000 1.046 400 R HN 0.632 nan 8.270 nan 0.000 0.493 401 D N 0.038 120.510 120.400 0.120 0.000 2.945 401 D HA -0.243 4.398 4.640 0.001 0.000 0.225 401 D C -0.176 176.202 176.300 0.130 0.000 1.158 401 D CA 0.825 54.882 54.000 0.095 0.000 0.805 401 D CB -1.639 39.198 40.800 0.061 0.000 1.098 401 D HN 0.427 nan 8.370 nan 0.000 0.426 402 F N 1.647 121.619 119.950 0.037 0.000 2.578 402 F HA 0.273 4.801 4.527 0.001 0.000 0.376 402 F C 0.675 176.504 175.800 0.048 0.000 1.085 402 F CA 0.242 58.270 58.000 0.047 0.000 1.260 402 F CB 0.444 39.490 39.000 0.078 0.000 1.095 402 F HN -0.214 nan 8.300 nan 0.000 0.573 403 R N 6.595 126.654 120.500 -0.734 0.000 2.725 403 R HA 0.571 4.912 4.340 0.001 0.000 0.277 403 R C -1.538 174.267 176.300 -0.826 0.000 0.987 403 R CA -0.812 54.871 56.100 -0.695 0.000 0.901 403 R CB 1.800 31.886 30.300 -0.357 0.000 1.207 403 R HN 0.765 nan 8.270 nan 0.000 0.463 404 F N -2.289 117.193 119.950 -0.781 0.000 2.719 404 F HA 0.691 5.219 4.527 0.002 0.000 0.309 404 F C 0.054 175.540 175.800 -0.524 0.000 1.138 404 F CA -0.357 57.203 58.000 -0.733 0.000 0.943 404 F CB 1.248 39.574 39.000 -1.124 0.000 1.304 404 F HN 0.822 nan 8.300 nan 0.000 0.445 405 G N 1.474 110.103 108.800 -0.286 0.000 2.756 405 G HA2 -0.098 3.863 3.960 0.001 0.000 0.678 405 G HA3 -0.098 3.863 3.960 0.001 0.000 0.678 405 G C -0.917 173.813 174.900 -0.283 0.000 1.349 405 G CA -0.539 44.408 45.100 -0.254 0.000 0.847 405 G HN 1.161 nan 8.290 nan 0.000 0.548 406 K N 0.770 121.032 120.400 -0.230 0.000 2.504 406 K HA 0.043 4.364 4.320 0.001 0.000 0.278 406 K C 1.221 177.689 176.600 -0.220 0.000 1.025 406 K CA 1.039 57.201 56.287 -0.208 0.000 1.093 406 K CB -0.572 31.830 32.500 -0.162 0.000 0.873 406 K HN 0.768 nan 8.250 nan 0.000 0.483 407 N N 2.868 121.453 118.700 -0.192 0.000 2.693 407 N HA -0.303 4.437 4.740 0.001 0.000 0.249 407 N C -0.233 175.160 175.510 -0.195 0.000 1.119 407 N CA 0.206 53.157 53.050 -0.165 0.000 0.717 407 N CB -0.846 37.558 38.487 -0.138 0.000 1.071 407 N HN 0.858 nan 8.380 nan 0.000 0.555 408 A N -1.341 121.333 122.820 -0.244 0.000 2.826 408 A HA -0.304 4.016 4.320 0.001 0.000 0.274 408 A C 1.611 178.970 177.584 -0.375 0.000 1.443 408 A CA 1.648 53.503 52.037 -0.303 0.000 0.833 408 A CB -2.238 16.639 19.000 -0.205 0.000 1.023 408 A HN 1.019 nan 8.150 nan 0.000 0.600 409 S N -1.054 114.405 115.700 -0.402 0.000 2.481 409 S HA 0.331 4.802 4.470 0.001 0.000 0.231 409 S C 1.192 175.426 174.600 -0.609 0.000 0.996 409 S CA 0.724 58.681 58.200 -0.406 0.000 0.942 409 S CB -0.335 62.666 63.200 -0.333 0.000 0.768 409 S HN 1.999 nan 8.310 nan 0.000 0.520 410 G N 2.037 110.216 108.800 -1.036 0.000 2.390 410 G HA2 0.531 4.492 3.960 0.001 0.000 0.270 410 G HA3 0.531 4.492 3.960 0.001 0.000 0.270 410 G C -0.398 173.734 174.900 -1.281 0.000 1.211 410 G CA -0.639 43.436 45.100 -1.708 0.000 0.842 410 G HN 0.604 nan 8.290 nan 0.000 0.519 411 N N -0.491 117.950 118.700 -0.431 0.000 3.316 411 N HA 0.540 5.281 4.740 0.001 0.000 0.300 411 N C 0.936 176.710 175.510 0.440 0.000 1.567 411 N CA -0.150 52.932 53.050 0.053 0.000 0.821 411 N CB 0.781 39.269 38.487 0.001 0.000 1.748 411 N HN 0.429 nan 8.380 nan 0.000 0.603 412 A N -0.056 123.000 122.820 0.393 0.000 1.972 412 A HA -0.070 4.251 4.320 0.001 0.000 0.219 412 A C 1.824 179.548 177.584 0.233 0.000 1.169 412 A CA 1.963 54.200 52.037 0.334 0.000 0.635 412 A CB -1.300 17.833 19.000 0.221 0.000 0.810 412 A HN 0.597 nan 8.150 nan 0.000 0.446 413 S N -1.000 114.811 115.700 0.184 0.000 2.356 413 S HA -0.157 4.314 4.470 0.001 0.000 0.223 413 S C 1.656 176.337 174.600 0.135 0.000 1.032 413 S CA 1.478 59.752 58.200 0.123 0.000 1.005 413 S CB -0.567 62.691 63.200 0.097 0.000 0.867 413 S HN 0.637 nan 8.310 nan 0.000 0.449 414 F N 2.459 122.469 119.950 0.100 0.000 2.091 414 F HA -0.169 4.359 4.527 0.001 0.000 0.299 414 F C 1.883 177.793 175.800 0.182 0.000 1.103 414 F CA 1.370 59.442 58.000 0.120 0.000 1.228 414 F CB -0.434 38.627 39.000 0.102 0.000 0.984 414 F HN 0.103 nan 8.300 nan 0.000 0.477 415 L N -0.138 121.303 121.223 0.363 0.000 2.012 415 L HA -0.259 4.082 4.340 0.001 0.000 0.210 415 L C 2.683 179.574 176.870 0.035 0.000 1.073 415 L CA 1.758 56.744 54.840 0.242 0.000 0.748 415 L CB -0.754 41.489 42.059 0.306 0.000 0.891 415 L HN 0.094 nan 8.230 nan 0.000 0.431 416 R N 0.279 120.796 120.500 0.027 0.000 2.091 416 R HA -0.171 4.170 4.340 0.001 0.000 0.238 416 R C 2.217 178.475 176.300 -0.070 0.000 1.136 416 R CA 1.283 57.369 56.100 -0.024 0.000 0.959 416 R CB -0.276 30.013 30.300 -0.018 0.000 0.856 416 R HN 0.346 nan 8.270 nan 0.000 0.437 417 K N 0.387 120.716 120.400 -0.118 0.000 2.360 417 K HA -0.075 4.246 4.320 0.001 0.000 0.201 417 K C 1.112 177.592 176.600 -0.200 0.000 1.046 417 K CA 0.777 56.967 56.287 -0.161 0.000 0.945 417 K CB 0.187 32.563 32.500 -0.208 0.000 0.750 417 K HN -0.010 nan 8.250 nan 0.000 0.464 418 K N -0.443 119.825 120.400 -0.220 0.000 2.397 418 K HA 0.109 4.430 4.320 0.001 0.000 0.202 418 K C 0.889 177.450 176.600 -0.065 0.000 1.022 418 K CA 0.478 56.667 56.287 -0.163 0.000 1.141 418 K CB 1.219 33.611 32.500 -0.179 0.000 0.857 418 K HN 0.341 nan 8.250 nan 0.000 0.514 419 G N 0.635 109.402 108.800 -0.055 0.000 2.234 419 G HA2 -0.261 3.700 3.960 0.001 0.000 0.235 419 G HA3 -0.261 3.700 3.960 0.001 0.000 0.235 419 G C 0.212 175.104 174.900 -0.013 0.000 0.997 419 G CA 0.055 45.139 45.100 -0.026 0.000 0.623 419 G HN 0.119 nan 8.290 nan 0.000 0.514 420 V N 1.812 121.723 119.914 -0.004 0.000 2.439 420 V HA 0.385 4.506 4.120 0.001 0.000 0.271 420 V C 0.736 176.816 176.094 -0.024 0.000 1.040 420 V CA -0.061 62.245 62.300 0.009 0.000 1.002 420 V CB 1.184 33.036 31.823 0.048 0.000 1.000 420 V HN 0.417 nan 8.190 nan 0.000 0.477 421 E N 3.311 123.482 120.200 -0.048 0.000 2.316 421 E HA 0.396 4.747 4.350 0.001 0.000 0.275 421 E C -0.828 175.642 176.600 -0.216 0.000 1.029 421 E CA -0.126 56.187 56.400 -0.146 0.000 0.871 421 E CB 1.364 30.973 29.700 -0.152 0.000 1.022 421 E HN 0.543 nan 8.360 nan 0.000 0.418 422 V N 4.667 124.404 119.914 -0.296 0.000 2.483 422 V HA 0.219 4.340 4.120 0.001 0.000 0.297 422 V C -1.266 174.637 176.094 -0.318 0.000 1.027 422 V CA -0.864 61.300 62.300 -0.228 0.000 0.855 422 V CB 0.653 32.445 31.823 -0.052 0.000 0.995 422 V HN 0.574 nan 8.190 nan 0.000 0.424 423 Y N 2.336 122.649 120.300 0.022 0.000 2.353 423 Y HA 0.470 5.021 4.550 0.002 0.000 0.340 423 Y C 0.656 176.566 175.900 0.017 0.000 0.972 423 Y CA -0.714 57.399 58.100 0.021 0.000 1.157 423 Y CB 1.113 39.583 38.460 0.016 0.000 1.157 423 Y HN 0.603 nan 8.280 nan 0.000 0.495 424 E N 4.144 124.438 120.200 0.158 0.000 2.146 424 E HA 0.322 4.673 4.350 0.001 0.000 0.282 424 E C -0.682 175.989 176.600 0.119 0.000 0.989 424 E CA -0.572 55.897 56.400 0.115 0.000 0.799 424 E CB 1.053 30.814 29.700 0.101 0.000 1.088 424 E HN 0.398 nan 8.360 nan 0.000 0.397 425 I N 2.786 123.419 120.570 0.104 0.000 2.395 425 I HA 0.075 4.246 4.170 0.001 0.000 0.289 425 I C 0.806 176.969 176.117 0.077 0.000 1.023 425 I CA -0.214 61.138 61.300 0.087 0.000 1.350 425 I CB 0.781 38.831 38.000 0.084 0.000 1.409 425 I HN 0.620 nan 8.210 nan 0.000 0.507 426 E N 4.629 124.866 120.200 0.061 0.000 2.384 426 E HA -0.004 4.346 4.350 0.001 0.000 0.266 426 E C -0.640 175.988 176.600 0.047 0.000 1.012 426 E CA -0.571 55.859 56.400 0.050 0.000 0.901 426 E CB 0.724 30.447 29.700 0.038 0.000 0.967 426 E HN 0.383 nan 8.360 nan 0.000 0.435 427 D N 2.120 122.546 120.400 0.043 0.000 2.449 427 D HA -0.004 4.637 4.640 0.001 0.000 0.236 427 D C -0.466 175.845 176.300 0.019 0.000 1.149 427 D CA 0.069 54.088 54.000 0.033 0.000 0.878 427 D CB 0.865 41.677 40.800 0.020 0.000 1.198 427 D HN 0.099 nan 8.370 nan 0.000 0.446 428 V N 2.286 122.205 119.914 0.009 0.000 2.614 428 V HA 0.111 4.232 4.120 0.001 0.000 0.291 428 V C 0.404 176.497 176.094 -0.002 0.000 1.049 428 V CA -0.435 61.867 62.300 0.002 0.000 1.038 428 V CB 1.545 33.367 31.823 -0.001 0.000 0.980 428 V HN 0.202 nan 8.190 nan 0.000 0.481 429 V N 5.980 125.894 119.914 -0.000 0.000 2.398 429 V HA 0.445 4.566 4.120 0.001 0.000 0.286 429 V C -0.198 175.892 176.094 -0.006 0.000 1.026 429 V CA -0.409 61.896 62.300 0.008 0.000 0.868 429 V CB 1.763 33.591 31.823 0.008 0.000 0.982 429 V HN 0.589 nan 8.190 nan 0.000 0.443 430 V N 5.062 124.985 119.914 0.015 0.000 2.443 430 V HA 0.399 4.520 4.120 0.001 0.000 0.293 430 V C -0.041 176.050 176.094 -0.005 0.000 1.021 430 V CA -0.526 61.735 62.300 -0.066 0.000 0.848 430 V CB 1.224 32.887 31.823 -0.266 0.000 0.998 430 V HN 1.030 nan 8.190 nan 0.000 0.424 431 Q N 3.165 122.947 119.800 -0.029 0.000 2.470 431 Q HA -0.220 4.121 4.340 0.001 0.000 0.294 431 Q C 1.217 177.241 176.000 0.040 0.000 1.356 431 Q CA 0.686 56.494 55.803 0.008 0.000 0.805 431 Q CB -1.435 27.320 28.738 0.028 0.000 1.157 431 Q HN 1.638 nan 8.270 nan 0.000 0.431 432 G N -0.655 108.160 108.800 0.025 0.000 2.200 432 G HA2 -0.347 3.614 3.960 0.001 0.000 0.267 432 G HA3 -0.347 3.614 3.960 0.001 0.000 0.267 432 G C 0.007 174.929 174.900 0.037 0.000 0.993 432 G CA 0.993 46.108 45.100 0.025 0.000 0.701 432 G HN 0.185 nan 8.290 nan 0.000 0.524 433 K N -0.173 120.268 120.400 0.070 0.000 2.316 433 K HA 0.459 4.780 4.320 0.001 0.000 0.251 433 K C 0.414 177.055 176.600 0.068 0.000 0.934 433 K CA -0.933 55.395 56.287 0.069 0.000 0.802 433 K CB 1.414 33.973 32.500 0.099 0.000 1.171 433 K HN 0.268 nan 8.250 nan 0.000 0.426 434 R N 1.081 121.592 120.500 0.019 0.000 2.267 434 R HA 0.212 4.553 4.340 0.001 0.000 0.319 434 R C -0.063 176.217 176.300 -0.034 0.000 1.067 434 R CA -0.510 55.590 56.100 0.000 0.000 0.936 434 R CB 0.602 30.897 30.300 -0.008 0.000 1.006 434 R HN 0.210 nan 8.270 nan 0.000 0.452 435 V N 3.556 123.442 119.914 -0.046 0.000 2.529 435 V HA 0.070 4.191 4.120 0.001 0.000 0.292 435 V C 0.417 176.283 176.094 -0.379 0.000 1.028 435 V CA 0.499 62.695 62.300 -0.173 0.000 1.074 435 V CB 0.645 32.333 31.823 -0.226 0.000 0.958 435 V HN 1.015 nan 8.190 nan 0.000 0.481 436 S N 2.382 117.848 115.700 -0.391 0.000 2.588 436 S HA 0.365 4.836 4.470 0.001 0.000 0.269 436 S C 0.546 175.132 174.600 -0.022 0.000 1.157 436 S CA -0.137 57.942 58.200 -0.202 0.000 0.824 436 S CB 1.675 64.854 63.200 -0.034 0.000 1.126 436 S HN 0.422 nan 8.310 nan 0.000 0.464 437 S N 1.506 117.363 115.700 0.261 0.000 2.370 437 S HA -0.100 4.371 4.470 0.001 0.000 0.226 437 S C 1.943 176.597 174.600 0.091 0.000 1.033 437 S CA 1.832 60.188 58.200 0.261 0.000 1.011 437 S CB -0.693 62.694 63.200 0.311 0.000 0.852 437 S HN 0.712 nan 8.310 nan 0.000 0.457 438 S N 1.710 117.448 115.700 0.062 0.000 2.359 438 S HA -0.059 4.412 4.470 0.001 0.000 0.224 438 S C 1.799 176.353 174.600 -0.076 0.000 1.035 438 S CA 1.113 59.311 58.200 -0.004 0.000 1.018 438 S CB -0.544 62.664 63.200 0.013 0.000 0.876 438 S HN 0.464 nan 8.310 nan 0.000 0.448 439 L N 1.223 122.380 121.223 -0.111 0.000 2.012 439 L HA -0.112 4.229 4.340 0.001 0.000 0.210 439 L C 2.021 178.749 176.870 -0.238 0.000 1.073 439 L CA 1.568 56.287 54.840 -0.202 0.000 0.748 439 L CB -0.310 41.577 42.059 -0.287 0.000 0.891 439 L HN 0.314 nan 8.230 nan 0.000 0.431 440 I N -0.436 120.020 120.570 -0.189 0.000 2.315 440 I HA -0.279 3.892 4.170 0.001 0.000 0.248 440 I C 2.643 178.662 176.117 -0.164 0.000 1.117 440 I CA 1.101 62.310 61.300 -0.151 0.000 1.404 440 I CB -0.332 37.658 38.000 -0.016 0.000 1.071 440 I HN 0.238 nan 8.210 nan 0.000 0.419 441 R N 0.553 120.971 120.500 -0.136 0.000 2.120 441 R HA -0.150 4.191 4.340 0.001 0.000 0.234 441 R C 2.208 178.390 176.300 -0.197 0.000 1.123 441 R CA 1.157 57.147 56.100 -0.184 0.000 0.975 441 R CB -0.446 29.744 30.300 -0.183 0.000 0.866 441 R HN 0.422 nan 8.270 nan 0.000 0.446 442 N N 0.996 119.593 118.700 -0.171 0.000 2.106 442 N HA -0.105 4.636 4.740 0.001 0.000 0.188 442 N C 1.792 177.208 175.510 -0.156 0.000 1.029 442 N CA 1.124 54.082 53.050 -0.153 0.000 0.848 442 N CB 0.069 38.471 38.487 -0.141 0.000 1.007 442 N HN 0.160 nan 8.380 nan 0.000 0.423 443 L N 0.705 121.822 121.223 -0.177 0.000 2.013 443 L HA -0.183 4.158 4.340 0.001 0.000 0.212 443 L C 2.500 179.280 176.870 -0.149 0.000 1.073 443 L CA 0.992 55.743 54.840 -0.148 0.000 0.753 443 L CB -0.629 41.345 42.059 -0.142 0.000 0.890 443 L HN -0.002 nan 8.230 nan 0.000 0.432 444 V N -0.388 119.375 119.914 -0.252 0.000 2.287 444 V HA -0.331 3.790 4.120 0.001 0.000 0.248 444 V C 2.453 178.441 176.094 -0.176 0.000 1.053 444 V CA 1.873 63.962 62.300 -0.351 0.000 1.027 444 V CB -0.624 30.790 31.823 -0.683 0.000 0.646 444 V HN 0.519 nan 8.190 nan 0.000 0.447 445 Q N -0.480 119.230 119.800 -0.151 0.000 2.226 445 Q HA -0.210 4.131 4.340 0.001 0.000 0.204 445 Q C 1.934 177.904 176.000 -0.051 0.000 0.975 445 Q CA 1.429 57.184 55.803 -0.081 0.000 0.866 445 Q CB -0.112 28.570 28.738 -0.092 0.000 0.915 445 Q HN 0.711 nan 8.270 nan 0.000 0.440 446 E N -0.856 119.300 120.200 -0.074 0.000 2.479 446 E HA 0.073 4.424 4.350 0.001 0.000 0.193 446 E C 0.739 177.281 176.600 -0.098 0.000 1.049 446 E CA 0.251 56.599 56.400 -0.087 0.000 0.870 446 E CB 0.511 30.153 29.700 -0.097 0.000 0.944 446 E HN 0.464 nan 8.360 nan 0.000 0.492 447 G N 2.425 111.230 108.800 0.009 0.000 2.153 447 G HA2 -0.364 3.597 3.960 0.001 0.000 0.252 447 G HA3 -0.364 3.597 3.960 0.001 0.000 0.252 447 G C 0.393 175.376 174.900 0.139 0.000 0.994 447 G CA 0.117 45.325 45.100 0.180 0.000 0.698 447 G HN 0.232 nan 8.290 nan 0.000 0.521 448 R N 0.574 121.099 120.500 0.040 0.000 4.609 448 R HA 0.331 4.671 4.340 0.001 0.000 0.235 448 R C 2.181 178.561 176.300 0.133 0.000 1.836 448 R CA 0.263 56.399 56.100 0.059 0.000 1.564 448 R CB -0.019 30.283 30.300 0.003 0.000 1.382 448 R HN 0.606 nan 8.270 nan 0.000 0.776 449 V N -2.540 117.515 119.914 0.235 0.000 2.594 449 V HA -0.220 3.901 4.120 0.001 0.000 0.253 449 V C 1.525 177.803 176.094 0.306 0.000 1.069 449 V CA 1.448 63.917 62.300 0.282 0.000 1.082 449 V CB -0.247 31.808 31.823 0.386 0.000 0.680 449 V HN 0.414 nan 8.190 nan 0.000 0.469 450 E N 0.372 120.734 120.200 0.270 0.000 2.274 450 E HA -0.125 4.226 4.350 0.001 0.000 0.194 450 E C 2.102 178.817 176.600 0.191 0.000 0.996 450 E CA 1.185 57.740 56.400 0.258 0.000 0.840 450 E CB -0.041 29.782 29.700 0.206 0.000 0.772 450 E HN 0.765 nan 8.360 nan 0.000 0.491 451 E N 0.215 120.520 120.200 0.175 0.000 2.385 451 E HA -0.005 4.346 4.350 0.001 0.000 0.194 451 E C 1.848 178.597 176.600 0.249 0.000 1.013 451 E CA 0.037 56.545 56.400 0.181 0.000 0.866 451 E CB 0.223 30.035 29.700 0.187 0.000 0.832 451 E HN 0.259 nan 8.360 nan 0.000 0.500 452 I N 1.483 122.185 120.570 0.219 0.000 2.226 452 I HA -0.185 3.986 4.170 0.001 0.000 0.245 452 I C -0.830 175.395 176.117 0.180 0.000 1.100 452 I CA 0.997 62.440 61.300 0.238 0.000 1.374 452 I CB -1.232 36.886 38.000 0.198 0.000 1.057 452 I HN 0.045 nan 8.210 nan 0.000 0.413 453 P HA -0.230 nan 4.420 nan 0.000 0.217 453 P C 1.469 178.712 177.300 -0.095 0.000 1.151 453 P CA 1.906 64.944 63.100 -0.103 0.000 0.849 453 P CB -0.059 31.446 31.700 -0.325 0.000 0.787 454 A N -2.237 120.489 122.820 -0.157 0.000 2.024 454 A HA -0.210 4.111 4.320 0.001 0.000 0.220 454 A C 1.639 178.953 177.584 -0.450 0.000 1.164 454 A CA 1.597 53.421 52.037 -0.355 0.000 0.643 454 A CB -1.484 17.189 19.000 -0.546 0.000 0.806 454 A HN 0.226 nan 8.150 nan 0.000 0.451 455 Y N -2.378 117.901 120.300 -0.035 0.000 2.382 455 Y HA 0.228 4.779 4.550 0.001 0.000 0.292 455 Y C 1.965 177.861 175.900 -0.008 0.000 1.151 455 Y CA 0.424 58.492 58.100 -0.053 0.000 1.198 455 Y CB -0.432 37.985 38.460 -0.072 0.000 1.195 455 Y HN 0.222 nan 8.280 nan 0.000 0.530 456 L N -0.049 121.306 121.223 0.220 0.000 2.217 456 L HA 0.207 4.548 4.340 0.001 0.000 0.211 456 L C 1.762 178.724 176.870 0.153 0.000 1.107 456 L CA 1.983 56.954 54.840 0.217 0.000 0.783 456 L CB -0.653 41.535 42.059 0.215 0.000 0.919 456 L HN 0.465 nan 8.230 nan 0.000 0.442 457 G N -0.576 108.267 108.800 0.072 0.000 2.175 457 G HA2 -0.272 3.688 3.960 0.001 0.000 0.244 457 G HA3 -0.272 3.688 3.960 0.001 0.000 0.244 457 G C 0.419 175.313 174.900 -0.009 0.000 0.982 457 G CA 0.327 45.444 45.100 0.028 0.000 0.641 457 G HN 0.682 nan 8.290 nan 0.000 0.527 458 R N -2.123 118.368 120.500 -0.015 0.000 2.764 458 R HA 0.575 4.916 4.340 0.001 0.000 0.276 458 R C -0.835 175.431 176.300 -0.057 0.000 1.021 458 R CA -1.216 54.844 56.100 -0.066 0.000 0.870 458 R CB 0.448 30.769 30.300 0.035 0.000 1.293 458 R HN 0.131 nan 8.270 nan 0.000 0.469 459 Y N 0.504 120.865 120.300 0.102 0.000 2.379 459 Y HA 0.230 4.782 4.550 0.002 0.000 0.337 459 Y C 0.652 176.648 175.900 0.160 0.000 1.238 459 Y CA -0.147 58.034 58.100 0.136 0.000 1.405 459 Y CB 0.300 38.824 38.460 0.106 0.000 1.310 459 Y HN 0.414 nan 8.280 nan 0.000 0.569 460 F N 2.592 122.673 119.950 0.217 0.000 2.563 460 F HA 0.187 4.716 4.527 0.002 0.000 0.363 460 F C -0.209 175.641 175.800 0.083 0.000 1.123 460 F CA -0.670 57.401 58.000 0.117 0.000 1.307 460 F CB 0.261 39.312 39.000 0.085 0.000 1.115 460 F HN 0.516 nan 8.300 nan 0.000 0.592 461 E N 5.519 125.254 120.200 -0.775 0.000 2.238 461 E HA 0.450 4.801 4.350 0.001 0.000 0.267 461 E C -1.069 174.961 176.600 -0.950 0.000 0.887 461 E CA -0.872 55.130 56.400 -0.663 0.000 0.769 461 E CB 2.124 31.638 29.700 -0.310 0.000 1.187 461 E HN 0.382 nan 8.360 nan 0.000 0.416 462 I N 2.610 122.822 120.570 -0.596 0.000 2.404 462 I HA 0.323 4.494 4.170 0.001 0.000 0.293 462 I C -0.096 175.824 176.117 -0.329 0.000 0.992 462 I CA -0.413 60.587 61.300 -0.501 0.000 1.149 462 I CB 1.489 39.227 38.000 -0.436 0.000 1.315 462 I HN 0.615 nan 8.210 nan 0.000 0.446 463 E N 4.794 124.824 120.200 -0.284 0.000 2.383 463 E HA 0.778 5.129 4.350 0.001 0.000 0.275 463 E C -1.202 175.300 176.600 -0.165 0.000 0.918 463 E CA -0.507 55.771 56.400 -0.203 0.000 0.764 463 E CB 3.253 32.841 29.700 -0.186 0.000 1.252 463 E HN 0.794 nan 8.360 nan 0.000 0.449 464 G N 1.834 110.557 108.800 -0.130 0.000 2.317 464 G HA2 0.253 4.213 3.960 0.001 0.000 0.293 464 G HA3 0.253 4.213 3.960 0.001 0.000 0.293 464 G C -1.375 173.473 174.900 -0.085 0.000 1.287 464 G CA -0.664 44.377 45.100 -0.099 0.000 0.850 464 G HN 0.326 nan 8.290 nan 0.000 0.515 465 I N 0.683 121.209 120.570 -0.073 0.000 2.499 465 I HA 0.446 4.617 4.170 0.001 0.000 0.296 465 I C 0.795 176.870 176.117 -0.070 0.000 0.992 465 I CA -0.811 60.439 61.300 -0.084 0.000 1.297 465 I CB 1.313 39.254 38.000 -0.098 0.000 1.410 465 I HN 0.221 nan 8.210 nan 0.000 0.507 466 V N 5.423 125.290 119.914 -0.078 0.000 2.583 466 V HA 0.233 4.354 4.120 0.001 0.000 0.287 466 V C -0.147 175.957 176.094 0.017 0.000 1.051 466 V CA 0.117 62.408 62.300 -0.015 0.000 1.010 466 V CB 0.099 31.938 31.823 0.028 0.000 0.988 466 V HN 0.974 nan 8.190 nan 0.000 0.478 467 H N 1.807 120.888 119.070 0.018 0.000 4.804 467 H HA -0.127 4.430 4.556 0.001 0.000 0.302 467 H C 0.173 175.557 175.328 0.093 0.000 0.637 467 H CA 0.358 56.479 56.048 0.122 0.000 0.781 467 H CB 0.032 30.026 29.762 0.388 0.000 1.072 467 H HN 0.835 nan 8.280 nan 0.000 0.325 479 P HA 0.141 nan 4.420 nan 0.000 0.253 479 P C -0.826 176.658 177.300 0.307 0.000 1.159 479 P CA 0.521 63.757 63.100 0.228 0.000 0.779 479 P CB -0.031 31.775 31.700 0.176 0.000 0.745 480 T N 0.064 114.763 114.554 0.241 0.000 2.924 480 T HA 0.786 5.137 4.350 0.001 0.000 0.291 480 T C -0.616 174.180 174.700 0.160 0.000 1.045 480 T CA -1.101 61.132 62.100 0.222 0.000 1.015 480 T CB 2.103 71.110 68.868 0.233 0.000 1.103 480 T HN 0.243 nan 8.240 nan 0.000 0.496 481 A N 1.682 124.578 122.820 0.126 0.000 2.288 481 A HA 0.555 4.876 4.320 0.001 0.000 0.320 481 A C 0.000 177.643 177.584 0.098 0.000 1.217 481 A CA -0.892 51.211 52.037 0.111 0.000 0.840 481 A CB 0.088 19.128 19.000 0.068 0.000 1.179 481 A HN 0.941 nan 8.150 nan 0.000 0.504 482 N N 2.563 121.318 118.700 0.091 0.000 2.444 482 N HA 0.369 5.110 4.740 0.001 0.000 0.271 482 N C -0.714 174.832 175.510 0.060 0.000 1.069 482 N CA -0.507 52.582 53.050 0.064 0.000 0.965 482 N CB 0.422 38.903 38.487 -0.009 0.000 1.092 482 N HN 0.482 nan 8.380 nan 0.000 0.476 483 I N 2.382 122.998 120.570 0.077 0.000 2.336 483 I HA 0.133 4.304 4.170 0.001 0.000 0.292 483 I C -0.084 176.051 176.117 0.031 0.000 0.991 483 I CA -0.503 60.819 61.300 0.036 0.000 1.227 483 I CB 1.159 39.165 38.000 0.011 0.000 1.366 483 I HN 0.534 nan 8.210 nan 0.000 0.466 484 D N 6.416 126.814 120.400 -0.004 0.000 2.359 484 D HA 0.219 4.860 4.640 0.001 0.000 0.230 484 D C 0.879 177.157 176.300 -0.037 0.000 1.118 484 D CA -0.386 53.611 54.000 -0.006 0.000 0.844 484 D CB 0.899 41.694 40.800 -0.007 0.000 1.059 484 D HN 0.385 nan 8.370 nan 0.000 0.493 485 R N 2.325 122.797 120.500 -0.047 0.000 2.323 485 R HA 0.305 4.646 4.340 0.001 0.000 0.198 485 R C 1.244 177.519 176.300 -0.042 0.000 0.988 485 R CA 0.363 56.413 56.100 -0.082 0.000 1.041 485 R CB 0.033 30.252 30.300 -0.136 0.000 0.926 485 R HN 0.652 nan 8.270 nan 0.000 0.476 486 G N 0.627 109.415 108.800 -0.019 0.000 2.466 486 G HA2 -0.211 3.750 3.960 0.001 0.000 0.316 486 G HA3 -0.211 3.750 3.960 0.001 0.000 0.316 486 G C -0.398 174.512 174.900 0.017 0.000 1.270 486 G CA -0.455 44.645 45.100 -0.000 0.000 0.982 486 G HN 0.210 nan 8.290 nan 0.000 0.506 487 N N 0.342 119.063 118.700 0.033 0.000 2.205 487 N HA 0.117 4.858 4.740 0.001 0.000 0.201 487 N C 0.656 176.207 175.510 0.068 0.000 1.128 487 N CA 0.371 53.446 53.050 0.041 0.000 0.867 487 N CB 0.997 39.507 38.487 0.039 0.000 0.996 487 N HN 0.668 nan 8.380 nan 0.000 0.503 488 E N 1.305 121.563 120.200 0.097 0.000 2.392 488 E HA 0.053 4.404 4.350 0.001 0.000 0.256 488 E C 0.055 176.741 176.600 0.143 0.000 1.145 488 E CA -0.163 56.337 56.400 0.166 0.000 0.929 488 E CB 0.944 30.768 29.700 0.207 0.000 0.998 488 E HN -0.097 nan 8.360 nan 0.000 0.442 489 K N 3.300 123.816 120.400 0.194 0.000 2.273 489 K HA 0.203 4.524 4.320 0.001 0.000 0.287 489 K C -1.123 175.580 176.600 0.171 0.000 1.089 489 K CA -0.132 56.212 56.287 0.095 0.000 0.909 489 K CB -0.026 32.405 32.500 -0.116 0.000 1.123 489 K HN 0.360 nan 8.250 nan 0.000 0.473 490 L N 4.059 125.342 121.223 0.100 0.000 2.334 490 L HA 0.389 4.730 4.340 0.001 0.000 0.276 490 L C 0.097 176.994 176.870 0.046 0.000 1.014 490 L CA -1.378 53.519 54.840 0.095 0.000 0.815 490 L CB 1.745 43.851 42.059 0.078 0.000 1.268 490 L HN 0.293 nan 8.230 nan 0.000 0.428 491 V N 2.283 122.211 119.914 0.023 0.000 2.673 491 V HA 0.015 4.136 4.120 0.001 0.000 0.303 491 V C -0.210 175.920 176.094 0.061 0.000 1.046 491 V CA 0.275 62.555 62.300 -0.033 0.000 1.126 491 V CB 0.879 32.636 31.823 -0.110 0.000 0.934 491 V HN 0.654 nan 8.190 nan 0.000 0.487 492 D N 5.352 125.789 120.400 0.061 0.000 2.175 492 D HA 0.378 5.019 4.640 0.001 0.000 0.248 492 D C 0.073 176.447 176.300 0.123 0.000 1.047 492 D CA -0.145 53.968 54.000 0.187 0.000 0.883 492 D CB 1.851 42.753 40.800 0.169 0.000 1.180 492 D HN 0.474 nan 8.370 nan 0.000 0.438 493 L N 1.244 122.602 121.223 0.224 0.000 2.464 493 L HA 0.100 4.441 4.340 0.001 0.000 0.264 493 L C 1.154 178.129 176.870 0.174 0.000 1.199 493 L CA -0.133 54.782 54.840 0.125 0.000 0.818 493 L CB 0.444 42.554 42.059 0.085 0.000 1.102 493 L HN 0.209 nan 8.230 nan 0.000 0.473 494 K N 2.233 122.772 120.400 0.231 0.000 2.436 494 K HA 0.052 4.373 4.320 0.001 0.000 0.275 494 K C -0.111 176.708 176.600 0.364 0.000 0.999 494 K CA -0.243 56.186 56.287 0.237 0.000 0.980 494 K CB 0.486 33.098 32.500 0.187 0.000 0.919 494 K HN 0.441 nan 8.250 nan 0.000 0.484 495 R N 1.498 122.135 120.500 0.228 0.000 2.585 495 R HA 0.149 4.490 4.340 0.001 0.000 0.275 495 R C 0.313 176.774 176.300 0.269 0.000 1.018 495 R CA 1.210 57.430 56.100 0.200 0.000 1.072 495 R CB 0.548 30.915 30.300 0.110 0.000 0.953 495 R HN 0.945 nan 8.270 nan 0.000 0.419 496 G N 0.374 109.291 108.800 0.195 0.000 2.350 496 G HA2 0.107 4.068 3.960 0.001 0.000 0.276 496 G HA3 0.107 4.068 3.960 0.001 0.000 0.276 496 G C -1.751 173.090 174.900 -0.099 0.000 1.313 496 G CA -0.944 44.150 45.100 -0.011 0.000 0.903 496 G HN 0.423 nan 8.290 nan 0.000 0.490 497 V N 0.773 120.425 119.914 -0.437 0.000 2.384 497 V HA 0.679 4.800 4.120 0.001 0.000 0.287 497 V C -1.018 174.758 176.094 -0.528 0.000 1.020 497 V CA -0.534 61.591 62.300 -0.293 0.000 0.850 497 V CB 0.865 32.561 31.823 -0.211 0.000 0.987 497 V HN 0.616 nan 8.190 nan 0.000 0.436 498 Y N 3.615 123.872 120.300 -0.072 0.000 2.468 498 Y HA 0.630 5.180 4.550 0.001 0.000 0.342 498 Y C -0.132 175.784 175.900 0.027 0.000 1.021 498 Y CA -1.021 57.072 58.100 -0.013 0.000 1.079 498 Y CB 1.994 40.509 38.460 0.091 0.000 1.226 498 Y HN 0.540 nan 8.280 nan 0.000 0.460 499 L N 4.969 126.296 121.223 0.174 0.000 2.319 499 L HA 0.652 4.993 4.340 0.001 0.000 0.280 499 L C -0.547 176.427 176.870 0.172 0.000 1.099 499 L CA -0.379 54.550 54.840 0.147 0.000 0.828 499 L CB 0.224 42.344 42.059 0.103 0.000 1.150 499 L HN 0.463 nan 8.230 nan 0.000 0.442 500 V N 2.748 122.758 119.914 0.160 0.000 3.102 500 V HA 0.752 4.873 4.120 0.001 0.000 0.312 500 V C -0.636 175.476 176.094 0.030 0.000 1.135 500 V CA -1.129 61.217 62.300 0.078 0.000 1.022 500 V CB 1.868 33.725 31.823 0.056 0.000 1.056 500 V HN 0.839 nan 8.190 nan 0.000 0.436 501 R N 1.375 121.798 120.500 -0.129 0.000 2.343 501 R HA 0.751 5.092 4.340 0.001 0.000 0.320 501 R C -1.387 174.783 176.300 -0.216 0.000 0.956 501 R CA -0.378 55.518 56.100 -0.341 0.000 0.836 501 R CB 1.607 31.640 30.300 -0.445 0.000 1.151 501 R HN 0.801 nan 8.270 nan 0.000 0.450 502 V N 5.050 124.833 119.914 -0.218 0.000 2.370 502 V HA 0.235 4.356 4.120 0.001 0.000 0.279 502 V C -0.162 175.859 176.094 -0.121 0.000 1.029 502 V CA -0.765 61.444 62.300 -0.152 0.000 0.870 502 V CB 0.997 32.712 31.823 -0.180 0.000 0.984 502 V HN 0.694 nan 8.190 nan 0.000 0.451 503 H N 6.112 125.076 119.070 -0.176 0.000 2.761 503 H HA 0.466 5.023 4.556 0.002 0.000 0.284 503 H C -0.525 174.719 175.328 -0.139 0.000 1.105 503 H CA -0.403 55.559 56.048 -0.144 0.000 1.352 503 H CB 0.630 30.322 29.762 -0.117 0.000 1.423 503 H HN 0.550 nan 8.280 nan 0.000 0.464 504 L N 6.833 128.129 121.223 0.123 0.000 2.456 504 L HA 0.168 4.509 4.340 0.001 0.000 0.257 504 L C -1.037 175.904 176.870 0.118 0.000 1.162 504 L CA -1.959 52.901 54.840 0.034 0.000 0.808 504 L CB 0.676 42.700 42.059 -0.059 0.000 1.136 504 L HN 0.466 nan 8.230 nan 0.000 0.466 505 P HA -0.185 nan 4.420 nan 0.000 0.210 505 P C 0.743 178.082 177.300 0.066 0.000 1.185 505 P CA 1.395 64.520 63.100 0.042 0.000 0.924 505 P CB 0.015 31.735 31.700 0.033 0.000 0.786 506 D N -1.452 118.988 120.400 0.068 0.000 2.126 506 D HA -0.130 4.510 4.640 0.001 0.000 0.190 506 D C 1.647 177.981 176.300 0.057 0.000 1.001 506 D CA 2.264 56.299 54.000 0.058 0.000 0.841 506 D CB -1.224 39.613 40.800 0.061 0.000 0.949 506 D HN 0.410 nan 8.370 nan 0.000 0.446 507 G N -1.358 107.475 108.800 0.056 0.000 3.732 507 G HA2 -0.118 3.843 3.960 0.001 0.000 0.220 507 G HA3 -0.118 3.843 3.960 0.001 0.000 0.220 507 G C -0.058 174.798 174.900 -0.072 0.000 0.903 507 G CA -0.434 44.673 45.100 0.012 0.000 0.896 507 G HN 0.267 nan 8.290 nan 0.000 0.685 508 K N 1.112 121.497 120.400 -0.025 0.000 2.355 508 K HA 0.433 4.753 4.320 0.001 0.000 0.270 508 K C -0.149 176.380 176.600 -0.117 0.000 1.003 508 K CA 0.239 56.501 56.287 -0.042 0.000 0.957 508 K CB 0.557 33.079 32.500 0.037 0.000 0.939 508 K HN -0.084 nan 8.250 nan 0.000 0.482 509 K N 3.215 123.530 120.400 -0.142 0.000 2.292 509 K HA 0.368 4.689 4.320 0.001 0.000 0.257 509 K C -0.562 175.933 176.600 -0.175 0.000 0.940 509 K CA -0.760 55.401 56.287 -0.209 0.000 0.811 509 K CB 1.745 34.092 32.500 -0.256 0.000 1.120 509 K HN 0.394 nan 8.250 nan 0.000 0.428 510 K N 2.066 122.337 120.400 -0.214 0.000 2.482 510 K HA 0.462 4.783 4.320 0.001 0.000 0.257 510 K C -0.485 175.983 176.600 -0.219 0.000 0.969 510 K CA -0.791 55.415 56.287 -0.135 0.000 0.842 510 K CB 1.349 33.794 32.500 -0.092 0.000 1.359 510 K HN 0.297 nan 8.250 nan 0.000 0.441 511 F N -0.064 119.863 119.950 -0.038 0.000 2.370 511 F HA 0.584 5.111 4.527 -0.000 0.000 0.324 511 F C 1.190 176.972 175.800 -0.030 0.000 1.116 511 F CA 0.418 58.399 58.000 -0.031 0.000 1.123 511 F CB 1.705 40.698 39.000 -0.012 0.000 1.238 511 F HN 0.608 nan 8.300 nan 0.000 0.536 512 G N -0.040 108.875 108.800 0.191 0.000 2.682 512 G HA2 0.589 4.550 3.960 0.001 0.000 0.290 512 G HA3 0.589 4.550 3.960 0.001 0.000 0.290 512 G C -2.327 172.672 174.900 0.165 0.000 1.425 512 G CA -0.732 44.441 45.100 0.121 0.000 0.807 512 G HN 0.450 nan 8.290 nan 0.000 0.482 513 V N 1.334 121.362 119.914 0.190 0.000 2.376 513 V HA 0.522 4.643 4.120 0.001 0.000 0.287 513 V C 0.014 176.222 176.094 0.189 0.000 1.015 513 V CA -0.463 61.947 62.300 0.185 0.000 0.834 513 V CB 1.268 33.203 31.823 0.187 0.000 1.001 513 V HN 0.802 nan 8.190 nan 0.000 0.428 514 M N 5.111 124.825 119.600 0.190 0.000 2.300 514 M HA 0.480 4.961 4.480 0.001 0.000 0.348 514 M C -0.448 175.986 176.300 0.223 0.000 1.151 514 M CA -0.168 55.256 55.300 0.208 0.000 1.046 514 M CB 1.081 33.812 32.600 0.220 0.000 1.647 514 M HN 0.743 nan 8.290 nan 0.000 0.451 515 N N 3.740 122.546 118.700 0.177 0.000 2.399 515 N HA 0.493 5.234 4.740 0.001 0.000 0.295 515 N C -2.018 173.550 175.510 0.097 0.000 1.048 515 N CA -0.394 52.740 53.050 0.139 0.000 0.886 515 N CB 1.746 40.294 38.487 0.102 0.000 1.185 515 N HN 0.518 nan 8.380 nan 0.000 0.487 516 V N 2.025 121.992 119.914 0.090 0.000 2.407 516 V HA 0.770 4.891 4.120 0.001 0.000 0.291 516 V C 0.638 176.719 176.094 -0.022 0.000 1.018 516 V CA -0.497 61.744 62.300 -0.098 0.000 0.842 516 V CB 0.886 32.715 31.823 0.010 0.000 0.996 516 V HN 0.879 nan 8.190 nan 0.000 0.426 517 G N 2.480 111.251 108.800 -0.048 0.000 2.634 517 G HA2 0.742 4.703 3.960 0.001 0.000 0.309 517 G HA3 0.742 4.703 3.960 0.001 0.000 0.309 517 G C -1.177 173.826 174.900 0.171 0.000 1.299 517 G CA -0.481 44.652 45.100 0.055 0.000 0.798 517 G HN 0.868 nan 8.290 nan 0.000 0.490 528 V N 0.492 120.323 119.914 -0.137 0.000 2.508 528 V HA 0.208 4.329 4.120 0.001 0.000 0.281 528 V C 0.437 176.422 176.094 -0.182 0.000 1.041 528 V CA -0.017 62.200 62.300 -0.139 0.000 1.016 528 V CB 0.626 32.395 31.823 -0.090 0.000 0.984 528 V HN 0.624 nan 8.190 nan 0.000 0.478 529 K N 4.391 124.661 120.400 -0.216 0.000 2.138 529 K HA 0.464 4.785 4.320 0.001 0.000 0.263 529 K C -1.645 174.815 176.600 -0.234 0.000 0.965 529 K CA -0.585 55.630 56.287 -0.120 0.000 0.868 529 K CB 1.012 33.500 32.500 -0.021 0.000 1.083 529 K HN 0.591 nan 8.250 nan 0.000 0.443 530 Y N 2.141 122.458 120.300 0.030 0.000 2.328 530 Y HA 0.259 4.810 4.550 0.001 0.000 0.333 530 Y C -0.626 175.303 175.900 0.049 0.000 0.958 530 Y CA -0.623 57.505 58.100 0.047 0.000 1.167 530 Y CB 1.870 40.342 38.460 0.020 0.000 1.151 530 Y HN 0.530 nan 8.280 nan 0.000 0.470 531 E N 2.679 122.975 120.200 0.161 0.000 2.199 531 E HA 0.504 4.855 4.350 0.001 0.000 0.265 531 E C -1.459 175.234 176.600 0.155 0.000 0.882 531 E CA -0.943 55.542 56.400 0.141 0.000 0.759 531 E CB 3.077 32.851 29.700 0.123 0.000 1.148 531 E HN 0.336 nan 8.360 nan 0.000 0.412 532 V N 4.135 124.132 119.914 0.137 0.000 2.513 532 V HA 0.350 4.471 4.120 0.001 0.000 0.299 532 V C -1.590 174.597 176.094 0.154 0.000 1.035 532 V CA -0.637 61.744 62.300 0.134 0.000 0.889 532 V CB 1.153 33.018 31.823 0.071 0.000 0.988 532 V HN 0.715 nan 8.190 nan 0.000 0.440 533 Y N 7.204 127.557 120.300 0.088 0.000 2.434 533 Y HA 0.569 5.120 4.550 0.002 0.000 0.341 533 Y C 0.066 176.022 175.900 0.094 0.000 0.965 533 Y CA -0.897 57.266 58.100 0.104 0.000 1.205 533 Y CB 0.649 39.169 38.460 0.101 0.000 1.121 533 Y HN 0.599 nan 8.280 nan 0.000 0.507 534 I N 7.036 127.369 120.570 -0.395 0.000 2.496 534 I HA 0.057 4.228 4.170 0.001 0.000 0.285 534 I C -0.480 175.401 176.117 -0.393 0.000 1.080 534 I CA -0.437 60.685 61.300 -0.298 0.000 1.404 534 I CB 0.591 38.419 38.000 -0.286 0.000 1.403 534 I HN 0.445 nan 8.210 nan 0.000 0.539 535 L N 6.233 127.383 121.223 -0.123 0.000 2.349 535 L HA 0.157 4.498 4.340 0.001 0.000 0.275 535 L C 0.185 177.098 176.870 0.072 0.000 1.115 535 L CA 0.362 55.205 54.840 0.005 0.000 0.820 535 L CB 0.044 42.177 42.059 0.124 0.000 1.135 535 L HN 0.550 nan 8.230 nan 0.000 0.445 536 D N 2.652 123.103 120.400 0.085 0.000 2.737 536 D HA -0.309 4.332 4.640 0.001 0.000 0.238 536 D C -0.818 175.583 176.300 0.169 0.000 1.157 536 D CA 1.011 55.074 54.000 0.106 0.000 0.694 536 D CB -1.035 39.826 40.800 0.102 0.000 1.021 536 D HN 0.253 nan 8.370 nan 0.000 0.420 537 F N 0.130 120.060 119.950 -0.033 0.000 2.596 537 F HA 0.421 4.951 4.527 0.005 0.000 0.311 537 F C -1.247 174.548 175.800 -0.009 0.000 1.116 537 F CA -0.653 57.331 58.000 -0.027 0.000 0.957 537 F CB 1.675 40.644 39.000 -0.053 0.000 1.250 537 F HN -0.290 nan 8.300 nan 0.000 0.444 538 E N 3.456 123.143 120.200 -0.855 0.000 2.234 538 E HA 0.736 5.087 4.350 0.001 0.000 0.266 538 E C -0.613 175.440 176.600 -0.911 0.000 0.877 538 E CA -0.709 55.334 56.400 -0.596 0.000 0.758 538 E CB 1.778 31.312 29.700 -0.276 0.000 1.170 538 E HN 1.030 nan 8.360 nan 0.000 0.415 539 G N 2.151 110.665 108.800 -0.477 0.000 2.343 539 G HA2 0.090 4.051 3.960 0.001 0.000 0.298 539 G HA3 0.090 4.051 3.960 0.001 0.000 0.298 539 G C -1.696 173.249 174.900 0.075 0.000 1.644 539 G CA -1.012 43.944 45.100 -0.242 0.000 0.958 539 G HN 0.345 nan 8.290 nan 0.000 0.702 540 D N 0.386 120.840 120.400 0.090 0.000 2.249 540 D HA 0.497 5.138 4.640 0.001 0.000 0.246 540 D C 1.158 177.571 176.300 0.189 0.000 1.114 540 D CA -0.455 53.629 54.000 0.140 0.000 0.854 540 D CB 1.420 42.278 40.800 0.096 0.000 1.132 540 D HN 0.220 nan 8.370 nan 0.000 0.461 541 L N 3.478 124.832 121.223 0.217 0.000 2.808 541 L HA 0.177 4.518 4.340 0.001 0.000 0.246 541 L C 0.178 177.132 176.870 0.140 0.000 1.153 541 L CA -0.613 54.330 54.840 0.172 0.000 0.956 541 L CB -0.115 42.029 42.059 0.141 0.000 1.270 541 L HN 0.460 nan 8.230 nan 0.000 0.528 542 Y N 1.635 121.976 120.300 0.069 0.000 2.805 542 Y HA 0.151 4.702 4.550 0.001 0.000 0.331 542 Y C 1.433 177.352 175.900 0.030 0.000 1.241 542 Y CA 1.169 59.298 58.100 0.048 0.000 1.546 542 Y CB 0.384 38.846 38.460 0.003 0.000 1.248 542 Y HN 0.288 nan 8.280 nan 0.000 0.559 543 G N 3.763 112.238 108.800 -0.542 0.000 2.179 543 G HA2 -0.248 3.713 3.960 0.001 0.000 0.260 543 G HA3 -0.248 3.713 3.960 0.001 0.000 0.260 543 G C 0.029 174.841 174.900 -0.147 0.000 0.977 543 G CA 0.238 45.129 45.100 -0.348 0.000 0.641 543 G HN 0.628 nan 8.290 nan 0.000 0.533 544 Q N -0.200 119.544 119.800 -0.094 0.000 2.248 544 Q HA 0.594 4.935 4.340 0.001 0.000 0.263 544 Q C 0.222 176.183 176.000 -0.065 0.000 1.007 544 Q CA -0.902 54.870 55.803 -0.052 0.000 0.877 544 Q CB 1.332 30.067 28.738 -0.006 0.000 1.315 544 Q HN 0.431 nan 8.270 nan 0.000 0.454 545 R N 1.142 121.602 120.500 -0.067 0.000 2.357 545 R HA 0.481 4.822 4.340 0.001 0.000 0.296 545 R C -0.491 175.750 176.300 -0.099 0.000 1.052 545 R CA -0.186 55.861 56.100 -0.088 0.000 0.988 545 R CB 0.542 30.783 30.300 -0.098 0.000 1.025 545 R HN 0.383 nan 8.270 nan 0.000 0.469 546 L N 2.446 123.603 121.223 -0.111 0.000 2.381 546 L HA 0.491 4.832 4.340 0.001 0.000 0.268 546 L C -0.395 176.386 176.870 -0.149 0.000 0.997 546 L CA -0.916 53.852 54.840 -0.121 0.000 0.818 546 L CB 2.291 44.288 42.059 -0.103 0.000 1.310 546 L HN 0.480 nan 8.230 nan 0.000 0.416 547 K N 4.345 124.648 120.400 -0.162 0.000 2.450 547 K HA 0.608 4.929 4.320 0.001 0.000 0.257 547 K C -1.417 175.116 176.600 -0.112 0.000 0.953 547 K CA -0.482 55.702 56.287 -0.171 0.000 0.844 547 K CB 2.023 34.378 32.500 -0.241 0.000 1.103 547 K HN 0.417 nan 8.250 nan 0.000 0.429 548 L N 2.951 124.093 121.223 -0.136 0.000 2.305 548 L HA 0.397 4.738 4.340 0.001 0.000 0.284 548 L C -0.060 176.737 176.870 -0.123 0.000 1.013 548 L CA -0.833 53.939 54.840 -0.113 0.000 0.819 548 L CB 1.477 43.479 42.059 -0.095 0.000 1.227 548 L HN 0.489 nan 8.230 nan 0.000 0.417 549 E N 2.556 122.702 120.200 -0.090 0.000 2.289 549 E HA 0.275 4.626 4.350 0.001 0.000 0.278 549 E C -0.827 175.736 176.600 -0.061 0.000 1.032 549 E CA -0.544 55.823 56.400 -0.056 0.000 0.854 549 E CB 2.158 31.831 29.700 -0.046 0.000 1.046 549 E HN 0.275 nan 8.360 nan 0.000 0.409 550 V N 5.358 125.290 119.914 0.029 0.000 2.348 550 V HA 0.011 4.132 4.120 0.001 0.000 0.270 550 V C 0.593 176.744 176.094 0.094 0.000 1.037 550 V CA -0.162 62.194 62.300 0.093 0.000 0.872 550 V CB 0.709 32.630 31.823 0.163 0.000 1.002 550 V HN 0.635 nan 8.190 nan 0.000 0.464 551 L N 3.928 125.147 121.223 -0.007 0.000 2.145 551 L HA 0.296 4.637 4.340 0.001 0.000 0.201 551 L C 0.900 177.861 176.870 0.151 0.000 1.075 551 L CA 1.351 56.118 54.840 -0.120 0.000 0.773 551 L CB -0.305 41.629 42.059 -0.209 0.000 0.936 551 L HN 0.580 nan 8.230 nan 0.000 0.451 552 K N -1.341 119.192 120.400 0.221 0.000 2.542 552 K HA 0.255 4.576 4.320 0.001 0.000 0.259 552 K C -1.505 175.242 176.600 0.246 0.000 0.932 552 K CA -0.713 55.717 56.287 0.239 0.000 0.820 552 K CB 2.243 34.828 32.500 0.142 0.000 1.345 552 K HN -0.258 nan 8.250 nan 0.000 0.432 553 F N 3.542 123.538 119.950 0.076 0.000 2.472 553 F HA 0.166 4.695 4.527 0.002 0.000 0.364 553 F C 1.032 176.743 175.800 -0.148 0.000 1.090 553 F CA 0.148 58.034 58.000 -0.190 0.000 1.188 553 F CB 0.534 39.453 39.000 -0.134 0.000 1.105 553 F HN 0.550 nan 8.300 nan 0.000 0.536 554 M N 4.987 124.164 119.600 -0.705 0.000 2.553 554 M HA 0.174 4.655 4.480 0.001 0.000 0.255 554 M C 0.138 176.153 176.300 -0.475 0.000 1.181 554 M CA 0.740 55.794 55.300 -0.409 0.000 1.210 554 M CB 0.238 32.665 32.600 -0.288 0.000 1.280 554 M HN 0.591 nan 8.290 nan 0.000 0.495 555 R N -0.392 119.614 120.500 -0.824 0.000 2.692 555 R HA 0.352 4.693 4.340 0.001 0.000 0.269 555 R C -1.723 174.268 176.300 -0.516 0.000 1.030 555 R CA -0.944 54.883 56.100 -0.455 0.000 0.882 555 R CB 1.219 31.407 30.300 -0.187 0.000 1.250 555 R HN -0.131 nan 8.270 nan 0.000 0.465 556 D N 1.060 121.448 120.400 -0.019 0.000 2.361 556 D HA 0.021 4.662 4.640 0.001 0.000 0.239 556 D C -0.330 175.964 176.300 -0.010 0.000 1.200 556 D CA 0.181 54.260 54.000 0.132 0.000 0.915 556 D CB 1.007 41.900 40.800 0.155 0.000 1.170 556 D HN 0.438 nan 8.370 nan 0.000 0.444 557 E N 0.719 120.929 120.200 0.017 0.000 2.383 557 E HA 0.140 4.490 4.350 0.001 0.000 0.264 557 E C -0.615 175.927 176.600 -0.097 0.000 1.050 557 E CA -0.025 56.364 56.400 -0.017 0.000 0.896 557 E CB 0.642 30.350 29.700 0.014 0.000 0.982 557 E HN 0.245 nan 8.360 nan 0.000 0.424 558 K N 2.628 122.901 120.400 -0.211 0.000 2.464 558 K HA 0.312 4.633 4.320 0.001 0.000 0.253 558 K C -1.047 175.170 176.600 -0.638 0.000 0.933 558 K CA -0.908 55.097 56.287 -0.469 0.000 0.801 558 K CB 0.951 33.022 32.500 -0.716 0.000 1.271 558 K HN 0.174 nan 8.250 nan 0.000 0.430 559 K N 3.915 124.039 120.400 -0.460 0.000 2.273 559 K HA 0.210 4.531 4.320 0.001 0.000 0.287 559 K C -0.963 175.417 176.600 -0.367 0.000 1.089 559 K CA -0.061 56.043 56.287 -0.306 0.000 0.909 559 K CB -0.047 32.357 32.500 -0.159 0.000 1.123 559 K HN 0.398 nan 8.250 nan 0.000 0.473 560 F N 2.443 122.380 119.950 -0.021 0.000 2.408 560 F HA 0.096 4.624 4.527 0.002 0.000 0.344 560 F C 1.538 177.326 175.800 -0.019 0.000 1.112 560 F CA -0.686 57.303 58.000 -0.018 0.000 1.096 560 F CB 1.067 40.056 39.000 -0.018 0.000 1.129 560 F HN 0.446 nan 8.300 nan 0.000 0.486 561 D N 0.557 121.044 120.400 0.144 0.000 2.370 561 D HA 0.037 4.678 4.640 0.001 0.000 0.230 561 D C -0.092 176.253 176.300 0.076 0.000 1.143 561 D CA 0.170 54.216 54.000 0.077 0.000 0.834 561 D CB 0.545 41.370 40.800 0.042 0.000 0.944 561 D HN 0.300 nan 8.370 nan 0.000 0.504 562 S N -0.242 115.520 115.700 0.104 0.000 2.543 562 S HA 0.266 4.736 4.470 0.001 0.000 0.273 562 S C 0.139 174.752 174.600 0.022 0.000 1.152 562 S CA -0.773 57.458 58.200 0.052 0.000 0.910 562 S CB 1.169 64.393 63.200 0.039 0.000 1.105 562 S HN -0.043 nan 8.310 nan 0.000 0.465 563 I N 3.741 124.309 120.570 -0.002 0.000 2.493 563 I HA 0.105 4.276 4.170 0.001 0.000 0.254 563 I C 1.915 177.990 176.117 -0.069 0.000 1.160 563 I CA 1.770 63.054 61.300 -0.028 0.000 1.445 563 I CB -0.100 37.891 38.000 -0.015 0.000 1.086 563 I HN 0.866 nan 8.210 nan 0.000 0.433 564 E N 0.551 120.714 120.200 -0.062 0.000 2.170 564 E HA -0.131 4.220 4.350 0.001 0.000 0.191 564 E C 1.972 178.490 176.600 -0.138 0.000 0.981 564 E CA 1.060 57.413 56.400 -0.080 0.000 0.830 564 E CB -0.148 29.525 29.700 -0.046 0.000 0.775 564 E HN 0.558 nan 8.360 nan 0.000 0.470 565 E N -0.028 120.085 120.200 -0.146 0.000 2.106 565 E HA -0.167 4.184 4.350 0.001 0.000 0.192 565 E C 1.940 178.147 176.600 -0.655 0.000 0.984 565 E CA 0.948 57.212 56.400 -0.226 0.000 0.806 565 E CB -0.136 29.556 29.700 -0.013 0.000 0.750 565 E HN 0.230 nan 8.360 nan 0.000 0.458 566 L N 2.058 122.826 121.223 -0.758 0.000 1.994 566 L HA -0.213 4.128 4.340 0.001 0.000 0.208 566 L C 2.269 178.833 176.870 -0.509 0.000 1.071 566 L CA 2.069 56.334 54.840 -0.959 0.000 0.745 566 L CB -0.505 41.294 42.059 -0.433 0.000 0.892 566 L HN -0.103 nan 8.230 nan 0.000 0.431 567 K N 0.510 120.735 120.400 -0.290 0.000 2.103 567 K HA -0.109 4.212 4.320 0.001 0.000 0.207 567 K C 1.874 178.358 176.600 -0.194 0.000 1.048 567 K CA 2.015 58.193 56.287 -0.182 0.000 0.930 567 K CB -0.922 31.517 32.500 -0.102 0.000 0.716 567 K HN 0.390 nan 8.250 nan 0.000 0.444 568 A N 0.691 123.382 122.820 -0.214 0.000 1.902 568 A HA 0.030 4.351 4.320 0.001 0.000 0.217 568 A C 2.463 179.941 177.584 -0.175 0.000 1.181 568 A CA 1.994 53.931 52.037 -0.167 0.000 0.623 568 A CB -1.098 17.819 19.000 -0.139 0.000 0.818 568 A HN 0.518 nan 8.150 nan 0.000 0.443 569 A N -0.116 122.543 122.820 -0.269 0.000 1.898 569 A HA -0.023 4.298 4.320 0.001 0.000 0.216 569 A C 2.109 179.610 177.584 -0.138 0.000 1.181 569 A CA 1.388 53.315 52.037 -0.182 0.000 0.620 569 A CB -0.561 18.294 19.000 -0.243 0.000 0.819 569 A HN 0.481 nan 8.150 nan 0.000 0.442 570 I N -0.189 120.273 120.570 -0.181 0.000 2.226 570 I HA -0.234 3.937 4.170 0.001 0.000 0.245 570 I C 2.299 178.311 176.117 -0.175 0.000 1.100 570 I CA 1.752 62.958 61.300 -0.158 0.000 1.374 570 I CB -0.372 37.521 38.000 -0.179 0.000 1.057 570 I HN 0.341 nan 8.210 nan 0.000 0.413 571 D N 0.752 121.048 120.400 -0.174 0.000 2.117 571 D HA -0.267 4.374 4.640 0.001 0.000 0.197 571 D C 2.154 178.386 176.300 -0.114 0.000 0.987 571 D CA 1.456 55.358 54.000 -0.163 0.000 0.829 571 D CB -0.087 40.628 40.800 -0.141 0.000 0.961 571 D HN 0.306 nan 8.370 nan 0.000 0.460 572 Q N -0.283 119.461 119.800 -0.094 0.000 2.170 572 Q HA -0.152 4.189 4.340 0.001 0.000 0.203 572 Q C 1.332 177.299 176.000 -0.056 0.000 0.976 572 Q CA 1.522 57.287 55.803 -0.064 0.000 0.858 572 Q CB 0.095 28.803 28.738 -0.049 0.000 0.907 572 Q HN 0.272 nan 8.270 nan 0.000 0.433 573 D N -0.336 120.027 120.400 -0.062 0.000 2.097 573 D HA -0.137 4.504 4.640 0.001 0.000 0.197 573 D C 1.977 178.259 176.300 -0.031 0.000 0.984 573 D CA 1.199 55.171 54.000 -0.047 0.000 0.826 573 D CB -0.221 40.553 40.800 -0.043 0.000 0.973 573 D HN 0.132 nan 8.370 nan 0.000 0.460 574 V N 1.615 121.505 119.914 -0.040 0.000 2.392 574 V HA -0.228 3.893 4.120 0.001 0.000 0.249 574 V C 2.471 178.560 176.094 -0.008 0.000 1.059 574 V CA 1.489 63.792 62.300 0.004 0.000 1.051 574 V CB -0.473 31.338 31.823 -0.020 0.000 0.658 574 V HN 0.217 nan 8.190 nan 0.000 0.455 575 K N 0.132 120.512 120.400 -0.035 0.000 2.001 575 K HA -0.201 4.120 4.320 0.001 0.000 0.208 575 K C 2.499 179.080 176.600 -0.033 0.000 1.048 575 K CA 1.994 58.261 56.287 -0.034 0.000 0.932 575 K CB -0.402 32.073 32.500 -0.042 0.000 0.715 575 K HN 0.417 nan 8.250 nan 0.000 0.437 576 S N 0.133 115.812 115.700 -0.033 0.000 2.382 576 S HA -0.129 4.342 4.470 0.001 0.000 0.228 576 S C 2.025 176.602 174.600 -0.039 0.000 1.027 576 S CA 1.359 59.539 58.200 -0.034 0.000 0.991 576 S CB -0.309 62.870 63.200 -0.035 0.000 0.823 576 S HN 0.471 nan 8.310 nan 0.000 0.469 577 A N 1.851 124.652 122.820 -0.031 0.000 1.877 577 A HA -0.082 4.239 4.320 0.001 0.000 0.216 577 A C 2.254 179.786 177.584 -0.087 0.000 1.186 577 A CA 1.461 53.474 52.037 -0.039 0.000 0.620 577 A CB -0.674 18.333 19.000 0.011 0.000 0.822 577 A HN 0.629 nan 8.150 nan 0.000 0.443 578 R N -0.745 119.716 120.500 -0.065 0.000 2.105 578 R HA -0.161 4.180 4.340 0.001 0.000 0.239 578 R C 2.157 178.399 176.300 -0.097 0.000 1.135 578 R CA 1.624 57.672 56.100 -0.087 0.000 0.967 578 R CB -0.472 29.802 30.300 -0.044 0.000 0.861 578 R HN 0.766 nan 8.270 nan 0.000 0.442 579 N N 0.186 118.844 118.700 -0.070 0.000 2.171 579 N HA -0.095 4.646 4.740 0.001 0.000 0.184 579 N C 1.832 177.298 175.510 -0.074 0.000 1.021 579 N CA 0.755 53.770 53.050 -0.059 0.000 0.854 579 N CB 0.110 38.574 38.487 -0.038 0.000 0.994 579 N HN 0.112 nan 8.380 nan 0.000 0.426 580 M N 0.209 119.759 119.600 -0.083 0.000 2.117 580 M HA -0.134 4.347 4.480 0.001 0.000 0.262 580 M C 1.928 178.138 176.300 -0.150 0.000 1.065 580 M CA 1.255 56.505 55.300 -0.084 0.000 1.114 580 M CB -0.283 32.279 32.600 -0.063 0.000 1.361 580 M HN 0.204 nan 8.290 nan 0.000 0.408 581 I N 0.425 120.838 120.570 -0.261 0.000 2.163 581 I HA -0.318 3.853 4.170 0.001 0.000 0.243 581 I C 2.028 177.988 176.117 -0.261 0.000 1.085 581 I CA 1.657 62.680 61.300 -0.462 0.000 1.347 581 I CB -0.464 37.107 38.000 -0.715 0.000 1.044 581 I HN 0.310 nan 8.210 nan 0.000 0.408 582 D N 0.774 121.076 120.400 -0.163 0.000 2.104 582 D HA -0.239 4.402 4.640 0.001 0.000 0.194 582 D C 1.745 178.017 176.300 -0.047 0.000 0.994 582 D CA 1.582 55.536 54.000 -0.077 0.000 0.830 582 D CB 0.077 40.850 40.800 -0.045 0.000 0.959 582 D HN 0.226 nan 8.370 nan 0.000 0.452 583 D N -0.181 120.188 120.400 -0.051 0.000 2.104 583 D HA -0.148 4.493 4.640 0.001 0.000 0.194 583 D C 2.207 178.483 176.300 -0.040 0.000 0.994 583 D CA 0.687 54.669 54.000 -0.029 0.000 0.830 583 D CB -0.305 40.480 40.800 -0.024 0.000 0.959 583 D HN 0.382 nan 8.370 nan 0.000 0.452 584 I N 0.544 121.078 120.570 -0.060 0.000 2.208 584 I HA -0.250 3.921 4.170 0.001 0.000 0.245 584 I C 2.341 178.410 176.117 -0.079 0.000 1.097 584 I CA 0.849 62.121 61.300 -0.046 0.000 1.363 584 I CB -0.158 37.825 38.000 -0.029 0.000 1.051 584 I HN -0.016 nan 8.210 nan 0.000 0.413 585 I N 0.518 121.037 120.570 -0.086 0.000 2.286 585 I HA -0.245 3.925 4.170 0.001 0.000 0.245 585 I C 2.055 178.003 176.117 -0.281 0.000 1.104 585 I CA 1.126 62.352 61.300 -0.124 0.000 1.397 585 I CB -0.462 37.533 38.000 -0.009 0.000 1.072 585 I HN 0.271 nan 8.210 nan 0.000 0.417 586 N N 0.588 119.244 118.700 -0.074 0.000 2.396 586 N HA -0.103 4.638 4.740 0.001 0.000 0.180 586 N C 1.883 177.331 175.510 -0.103 0.000 1.028 586 N CA 1.466 54.557 53.050 0.069 0.000 0.893 586 N CB -0.154 38.448 38.487 0.191 0.000 0.967 586 N HN 0.363 nan 8.380 nan 0.000 0.440 587 S N -0.334 115.281 115.700 -0.142 0.000 2.603 587 S HA 0.087 4.558 4.470 0.001 0.000 0.229 587 S C 1.553 176.032 174.600 -0.202 0.000 0.972 587 S CA 0.531 58.667 58.200 -0.105 0.000 0.935 587 S CB 0.148 63.314 63.200 -0.057 0.000 0.769 587 S HN -0.067 nan 8.310 nan 0.000 0.536 588 K N 0.798 120.909 120.400 -0.481 0.000 2.400 588 K HA 0.332 4.653 4.320 0.001 0.000 0.194 588 K C -0.128 176.204 176.600 -0.448 0.000 1.033 588 K CA 0.082 56.059 56.287 -0.517 0.000 1.021 588 K CB 0.041 32.160 32.500 -0.635 0.000 0.808 588 K HN 0.642 nan 8.250 nan 0.000 0.505 589 F N 0.000 119.961 119.950 0.018 0.000 2.286 589 F HA 0.000 4.527 4.527 0.000 0.000 0.279 589 F CA 0.000 58.008 58.000 0.014 0.000 1.383 589 F CB 0.000 39.008 39.000 0.013 0.000 1.145 589 F HN 0.000 nan 8.300 nan 0.000 0.574