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 1flk_1_B DATA FIRST_RESID 300 DATA SEQUENCE LESVDKSAGQ VARNTGLLES QLSRHDQMLS VHDIRLADMD LRFQVLETAS DATA SEQUENCE YNGVLIWKIR DYKRRKQEAV MGKTLSLYSQ PFYTGYFGYK MCARVYLNGD DATA SEQUENCE GMGKGTHLSL FFVIMRGEYD ALLPWPFKQK VTLMLMDQGS SRRHLGDAFK DATA SEQUENCE PDPNSSSFKK PTGEMNIASG CPVFVAQTVL ENGTYIKDDT IFIKVIVDTS DATA SEQUENCE DLPDP 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 300 L HA 0.000 nan 4.340 nan 0.000 0.249 300 L C 0.000 176.871 176.870 0.001 0.000 1.165 300 L CA 0.000 54.841 54.840 0.001 0.000 0.813 300 L CB 0.000 42.060 42.059 0.001 0.000 0.961 301 E N -0.180 120.021 120.200 0.001 0.000 2.338 301 E HA -0.017 4.332 4.350 -0.001 0.000 0.197 301 E C 1.106 177.707 176.600 0.001 0.000 1.007 301 E CA 0.932 57.333 56.400 0.001 0.000 0.849 301 E CB 0.386 30.087 29.700 0.001 0.000 0.774 301 E HN 0.588 nan 8.360 nan 0.000 0.506 302 S N -0.203 115.498 115.700 0.001 0.000 2.603 302 S HA 0.026 4.495 4.470 -0.001 0.000 0.220 302 S C 1.078 175.678 174.600 0.001 0.000 0.967 302 S CA 0.094 58.295 58.200 0.001 0.000 0.920 302 S CB 0.514 63.715 63.200 0.001 0.000 0.773 302 S HN -0.011 nan 8.310 nan 0.000 0.529 303 V N 0.926 120.841 119.914 0.001 0.000 2.967 303 V HA 0.147 4.267 4.120 -0.001 0.000 0.364 303 V C 1.145 177.240 176.094 0.002 0.000 1.373 303 V CA -0.348 61.953 62.300 0.001 0.000 1.193 303 V CB 0.556 32.380 31.823 0.002 0.000 1.236 303 V HN 0.309 nan 8.190 nan 0.000 0.582 304 D N 1.815 122.216 120.400 0.001 0.000 2.077 304 D HA -0.138 4.501 4.640 -0.001 0.000 0.196 304 D C 1.571 177.872 176.300 0.002 0.000 0.986 304 D CA 1.391 55.391 54.000 0.001 0.000 0.829 304 D CB 0.435 41.236 40.800 0.001 0.000 0.983 304 D HN 0.382 nan 8.370 nan 0.000 0.453 305 K N -0.225 120.176 120.400 0.001 0.000 2.373 305 K HA 0.189 4.508 4.320 -0.001 0.000 0.202 305 K C 1.814 178.415 176.600 0.002 0.000 1.025 305 K CA -0.204 56.084 56.287 0.001 0.000 1.115 305 K CB 0.749 33.249 32.500 0.001 0.000 0.858 305 K HN -0.037 nan 8.250 nan 0.000 0.525 306 S N 0.626 116.326 115.700 0.002 0.000 2.371 306 S HA -0.035 4.434 4.470 -0.001 0.000 0.221 306 S C 1.976 176.578 174.600 0.002 0.000 1.036 306 S CA 0.993 59.194 58.200 0.002 0.000 0.965 306 S CB 0.155 63.356 63.200 0.002 0.000 0.845 306 S HN 0.399 nan 8.310 nan 0.000 0.475 307 A N 1.293 124.114 122.820 0.002 0.000 1.943 307 A HA 0.346 4.666 4.320 -0.001 0.000 0.213 307 A C 2.158 179.743 177.584 0.002 0.000 1.181 307 A CA 1.051 53.089 52.037 0.002 0.000 0.653 307 A CB -1.060 17.942 19.000 0.002 0.000 0.833 307 A HN 0.488 nan 8.150 nan 0.000 0.451 308 G N -0.667 108.135 108.800 0.002 0.000 2.625 308 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.214 308 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.214 308 G C 1.285 176.186 174.900 0.002 0.000 1.132 308 G CA 0.795 45.897 45.100 0.002 0.000 0.782 308 G HN 0.621 nan 8.290 nan 0.000 0.538 309 Q N 0.768 120.570 119.800 0.002 0.000 2.541 309 Q HA -0.018 4.321 4.340 -0.001 0.000 0.215 309 Q C 2.292 178.294 176.000 0.003 0.000 0.977 309 Q CA 0.837 56.642 55.803 0.002 0.000 0.934 309 Q CB -0.108 28.631 28.738 0.002 0.000 0.988 309 Q HN 0.450 nan 8.270 nan 0.000 0.521 310 V N -2.958 116.958 119.914 0.003 0.000 3.241 310 V HA -0.044 4.076 4.120 -0.001 0.000 0.269 310 V C 1.942 178.039 176.094 0.004 0.000 1.151 310 V CA 1.148 63.450 62.300 0.004 0.000 1.158 310 V CB -1.107 30.718 31.823 0.004 0.000 0.764 310 V HN 0.349 nan 8.190 nan 0.000 0.508 311 A N 0.837 123.660 122.820 0.004 0.000 1.873 311 A HA -0.068 4.252 4.320 -0.001 0.000 0.215 311 A C 2.364 179.950 177.584 0.004 0.000 1.186 311 A CA 1.352 53.391 52.037 0.004 0.000 0.616 311 A CB -0.467 18.535 19.000 0.003 0.000 0.823 311 A HN 0.420 nan 8.150 nan 0.000 0.442 312 R N -0.265 120.237 120.500 0.003 0.000 2.235 312 R HA -0.056 4.284 4.340 -0.001 0.000 0.213 312 R C 1.709 178.012 176.300 0.004 0.000 1.059 312 R CA 1.128 57.229 56.100 0.003 0.000 0.997 312 R CB -0.787 29.515 30.300 0.002 0.000 0.884 312 R HN 0.737 nan 8.270 nan 0.000 0.462 313 N N 0.304 119.007 118.700 0.005 0.000 2.124 313 N HA -0.133 4.606 4.740 -0.001 0.000 0.188 313 N C 1.660 177.175 175.510 0.008 0.000 1.045 313 N CA 2.500 55.554 53.050 0.006 0.000 0.846 313 N CB -0.225 38.266 38.487 0.006 0.000 1.020 313 N HN 0.136 nan 8.380 nan 0.000 0.432 314 T N -3.316 111.242 114.554 0.008 0.000 2.951 314 T HA 0.104 4.454 4.350 -0.001 0.000 0.268 314 T C 2.005 176.711 174.700 0.011 0.000 1.073 314 T CA 0.944 63.050 62.100 0.010 0.000 1.134 314 T CB -0.910 67.964 68.868 0.009 0.000 0.884 314 T HN 0.244 nan 8.240 nan 0.000 0.479 315 G N 1.048 109.853 108.800 0.008 0.000 2.443 315 G HA2 0.002 3.962 3.960 -0.001 0.000 0.219 315 G HA3 0.002 3.962 3.960 -0.001 0.000 0.219 315 G C 1.366 176.270 174.900 0.007 0.000 1.131 315 G CA 0.462 45.566 45.100 0.007 0.000 0.775 315 G HN 0.452 nan 8.290 nan 0.000 0.547 316 L N 0.312 121.539 121.223 0.007 0.000 2.217 316 L HA 0.140 4.479 4.340 -0.001 0.000 0.211 316 L C 2.457 179.334 176.870 0.011 0.000 1.107 316 L CA 0.778 55.621 54.840 0.006 0.000 0.783 316 L CB -0.112 41.951 42.059 0.006 0.000 0.919 316 L HN 0.048 nan 8.230 nan 0.000 0.442 317 L N -0.874 120.359 121.223 0.017 0.000 2.156 317 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 317 L C 2.389 179.279 176.870 0.033 0.000 1.095 317 L CA 1.429 56.285 54.840 0.028 0.000 0.770 317 L CB -1.218 40.857 42.059 0.027 0.000 0.914 317 L HN 0.395 nan 8.230 nan 0.000 0.439 318 E N -0.360 119.854 120.200 0.022 0.000 2.072 318 E HA -0.134 4.216 4.350 -0.001 0.000 0.191 318 E C 2.221 178.831 176.600 0.017 0.000 0.985 318 E CA 1.397 57.811 56.400 0.022 0.000 0.801 318 E CB 0.002 29.711 29.700 0.015 0.000 0.750 318 E HN 0.376 nan 8.360 nan 0.000 0.452 319 S N 1.268 116.971 115.700 0.005 0.000 2.383 319 S HA -0.193 4.277 4.470 -0.001 0.000 0.229 319 S C 1.889 176.475 174.600 -0.022 0.000 1.030 319 S CA 0.966 59.160 58.200 -0.009 0.000 1.002 319 S CB -0.191 63.000 63.200 -0.015 0.000 0.829 319 S HN 0.202 nan 8.310 nan 0.000 0.467 320 Q N 1.056 120.848 119.800 -0.014 0.000 2.079 320 Q HA 0.105 4.445 4.340 -0.001 0.000 0.200 320 Q C 2.305 178.331 176.000 0.043 0.000 0.974 320 Q CA 0.914 56.694 55.803 -0.038 0.000 0.840 320 Q CB -0.722 28.026 28.738 0.018 0.000 0.898 320 Q HN 0.498 nan 8.270 nan 0.000 0.430 321 L N 0.207 121.487 121.223 0.095 0.000 2.046 321 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 321 L C 2.599 179.525 176.870 0.093 0.000 1.077 321 L CA 1.229 56.146 54.840 0.129 0.000 0.747 321 L CB -0.442 41.662 42.059 0.076 0.000 0.896 321 L HN 0.190 nan 8.230 nan 0.000 0.432 322 S N -0.349 115.374 115.700 0.038 0.000 2.355 322 S HA -0.169 4.301 4.470 -0.001 0.000 0.222 322 S C 2.110 176.709 174.600 -0.001 0.000 1.031 322 S CA 1.148 59.358 58.200 0.017 0.000 0.993 322 S CB -0.058 63.143 63.200 0.002 0.000 0.859 322 S HN 0.305 nan 8.310 nan 0.000 0.453 323 R N -0.339 120.132 120.500 -0.049 0.000 2.096 323 R HA -0.072 4.268 4.340 -0.001 0.000 0.235 323 R C 2.368 178.616 176.300 -0.087 0.000 1.127 323 R CA 1.606 57.645 56.100 -0.101 0.000 0.968 323 R CB -0.474 29.717 30.300 -0.181 0.000 0.861 323 R HN 0.531 nan 8.270 nan 0.000 0.440 324 H N -0.013 119.060 119.070 0.005 0.000 2.326 324 H HA -0.105 4.451 4.556 -0.001 0.000 0.301 324 H C 1.668 177.002 175.328 0.010 0.000 1.081 324 H CA 1.655 57.711 56.048 0.013 0.000 1.334 324 H CB -0.324 29.451 29.762 0.021 0.000 1.385 324 H HN 0.249 nan 8.280 nan 0.000 0.504 325 D N 0.473 120.954 120.400 0.136 0.000 2.084 325 D HA -0.142 4.498 4.640 -0.001 0.000 0.194 325 D C 2.220 178.542 176.300 0.037 0.000 0.990 325 D CA 1.303 55.348 54.000 0.074 0.000 0.826 325 D CB 0.116 40.947 40.800 0.052 0.000 0.971 325 D HN 0.325 nan 8.370 nan 0.000 0.453 326 Q N -0.775 119.034 119.800 0.015 0.000 2.077 326 Q HA -0.244 4.095 4.340 -0.001 0.000 0.206 326 Q C 2.213 178.189 176.000 -0.039 0.000 0.989 326 Q CA 1.660 57.455 55.803 -0.013 0.000 0.853 326 Q CB -0.304 28.420 28.738 -0.023 0.000 0.907 326 Q HN 0.386 nan 8.270 nan 0.000 0.418 327 M N 0.539 120.115 119.600 -0.040 0.000 2.159 327 M HA -0.126 4.353 4.480 -0.001 0.000 0.263 327 M C 1.714 177.909 176.300 -0.175 0.000 1.063 327 M CA 1.470 56.707 55.300 -0.106 0.000 1.110 327 M CB -0.130 32.447 32.600 -0.037 0.000 1.374 327 M HN 0.156 nan 8.290 nan 0.000 0.411 328 L N -0.548 120.666 121.223 -0.017 0.000 2.027 328 L HA -0.151 4.188 4.340 -0.001 0.000 0.206 328 L C 2.294 179.178 176.870 0.023 0.000 1.074 328 L CA 1.514 56.388 54.840 0.058 0.000 0.745 328 L CB -0.608 41.512 42.059 0.101 0.000 0.898 328 L HN 0.532 nan 8.230 nan 0.000 0.433 329 S N -1.624 114.077 115.700 0.002 0.000 2.595 329 S HA -0.054 4.416 4.470 -0.001 0.000 0.235 329 S C 1.500 176.092 174.600 -0.013 0.000 0.974 329 S CA 0.535 58.739 58.200 0.007 0.000 0.942 329 S CB -0.263 62.941 63.200 0.006 0.000 0.766 329 S HN 0.194 nan 8.310 nan 0.000 0.536 330 V N 1.058 120.929 119.914 -0.071 0.000 2.575 330 V HA -0.004 4.116 4.120 -0.001 0.000 0.242 330 V C 2.511 178.584 176.094 -0.036 0.000 1.045 330 V CA 1.032 63.280 62.300 -0.087 0.000 1.065 330 V CB -0.682 31.043 31.823 -0.164 0.000 0.717 330 V HN 0.507 nan 8.190 nan 0.000 0.467 331 H N 0.363 119.449 119.070 0.026 0.000 2.290 331 H HA -0.161 4.395 4.556 -0.001 0.000 0.298 331 H C 2.232 177.578 175.328 0.030 0.000 1.087 331 H CA 1.947 58.012 56.048 0.029 0.000 1.291 331 H CB -0.397 29.384 29.762 0.032 0.000 1.369 331 H HN 0.359 nan 8.280 nan 0.000 0.492 332 D N 0.674 121.174 120.400 0.166 0.000 2.127 332 D HA -0.145 4.494 4.640 -0.001 0.000 0.190 332 D C 2.532 178.877 176.300 0.075 0.000 1.000 332 D CA 0.933 54.994 54.000 0.101 0.000 0.839 332 D CB -0.454 40.391 40.800 0.076 0.000 0.955 332 D HN 0.262 nan 8.370 nan 0.000 0.446 333 I N 0.795 121.398 120.570 0.054 0.000 2.087 333 I HA -0.334 3.836 4.170 -0.001 0.000 0.240 333 I C 2.685 178.829 176.117 0.045 0.000 1.054 333 I CA 1.268 62.591 61.300 0.039 0.000 1.311 333 I CB -0.253 37.759 38.000 0.021 0.000 1.024 333 I HN 0.022 nan 8.210 nan 0.000 0.402 334 R N 0.623 121.155 120.500 0.054 0.000 2.112 334 R HA -0.204 4.135 4.340 -0.001 0.000 0.242 334 R C 2.304 178.642 176.300 0.063 0.000 1.137 334 R CA 1.587 57.721 56.100 0.056 0.000 0.944 334 R CB -0.943 29.408 30.300 0.085 0.000 0.857 334 R HN 0.400 nan 8.270 nan 0.000 0.435 335 L N 0.194 121.469 121.223 0.087 0.000 2.187 335 L HA -0.194 4.146 4.340 -0.001 0.000 0.213 335 L C 2.613 179.540 176.870 0.095 0.000 1.100 335 L CA 1.267 56.164 54.840 0.096 0.000 0.765 335 L CB -0.465 41.652 42.059 0.096 0.000 0.904 335 L HN 0.248 nan 8.230 nan 0.000 0.437 336 A N -0.190 122.674 122.820 0.073 0.000 1.878 336 A HA -0.140 4.180 4.320 -0.001 0.000 0.213 336 A C 1.846 179.464 177.584 0.057 0.000 1.192 336 A CA 1.394 53.471 52.037 0.068 0.000 0.619 336 A CB -0.414 18.618 19.000 0.054 0.000 0.837 336 A HN 0.314 nan 8.150 nan 0.000 0.446 337 D N -0.624 119.798 120.400 0.036 0.000 2.123 337 D HA -0.171 4.469 4.640 -0.001 0.000 0.196 337 D C 1.817 178.110 176.300 -0.012 0.000 0.992 337 D CA 1.639 55.647 54.000 0.013 0.000 0.833 337 D CB -0.294 40.508 40.800 0.003 0.000 0.954 337 D HN 0.433 nan 8.370 nan 0.000 0.455 338 M N 0.345 119.938 119.600 -0.012 0.000 2.099 338 M HA -0.128 4.351 4.480 -0.001 0.000 0.262 338 M C 1.194 177.451 176.300 -0.071 0.000 1.067 338 M CA 1.470 56.713 55.300 -0.095 0.000 1.124 338 M CB 0.098 32.687 32.600 -0.019 0.000 1.353 338 M HN -0.161 nan 8.290 nan 0.000 0.410 339 D N -0.126 120.380 120.400 0.178 0.000 2.219 339 D HA -0.123 4.517 4.640 -0.001 0.000 0.205 339 D C 1.843 178.299 176.300 0.259 0.000 0.970 339 D CA 0.846 55.082 54.000 0.394 0.000 0.851 339 D CB -0.088 40.863 40.800 0.251 0.000 0.943 339 D HN 0.279 nan 8.370 nan 0.000 0.488 340 L N 1.053 122.347 121.223 0.119 0.000 2.156 340 L HA -0.019 4.320 4.340 -0.001 0.000 0.208 340 L C 2.237 179.140 176.870 0.056 0.000 1.095 340 L CA 1.182 56.073 54.840 0.085 0.000 0.770 340 L CB -0.677 41.413 42.059 0.052 0.000 0.914 340 L HN -0.095 nan 8.230 nan 0.000 0.439 341 R N -1.441 119.044 120.500 -0.024 0.000 2.075 341 R HA -0.168 4.171 4.340 -0.001 0.000 0.232 341 R C 2.381 178.645 176.300 -0.059 0.000 1.126 341 R CA 1.416 57.461 56.100 -0.092 0.000 0.963 341 R CB -0.320 29.848 30.300 -0.220 0.000 0.858 341 R HN 0.234 nan 8.270 nan 0.000 0.435 342 F N 0.989 120.968 119.950 0.050 0.000 2.065 342 F HA -0.338 4.189 4.527 -0.001 0.000 0.298 342 F C 2.845 178.680 175.800 0.058 0.000 1.112 342 F CA 1.903 59.935 58.000 0.052 0.000 1.212 342 F CB -0.463 38.564 39.000 0.046 0.000 0.975 342 F HN 0.216 nan 8.300 nan 0.000 0.476 343 Q N 0.620 120.573 119.800 0.255 0.000 2.077 343 Q HA -0.217 4.123 4.340 -0.001 0.000 0.206 343 Q C 2.196 178.276 176.000 0.133 0.000 0.989 343 Q CA 2.479 58.383 55.803 0.168 0.000 0.853 343 Q CB -0.286 28.534 28.738 0.136 0.000 0.907 343 Q HN 0.314 nan 8.270 nan 0.000 0.418 344 V N 1.031 121.009 119.914 0.106 0.000 2.407 344 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 344 V C 2.276 178.436 176.094 0.110 0.000 1.055 344 V CA 1.601 63.951 62.300 0.084 0.000 1.049 344 V CB -0.684 31.173 31.823 0.056 0.000 0.662 344 V HN 0.415 nan 8.190 nan 0.000 0.455 345 L N 0.411 121.708 121.223 0.123 0.000 2.049 345 L HA -0.020 4.319 4.340 -0.001 0.000 0.203 345 L C 2.288 179.258 176.870 0.168 0.000 1.074 345 L CA 1.778 56.706 54.840 0.147 0.000 0.749 345 L CB -0.766 41.369 42.059 0.126 0.000 0.907 345 L HN 0.290 nan 8.230 nan 0.000 0.439 346 E N -0.915 119.389 120.200 0.173 0.000 2.455 346 E HA -0.146 4.204 4.350 -0.001 0.000 0.202 346 E C 0.767 177.447 176.600 0.133 0.000 1.045 346 E CA 1.209 57.703 56.400 0.156 0.000 0.872 346 E CB -0.160 29.632 29.700 0.154 0.000 0.792 346 E HN 0.731 nan 8.360 nan 0.000 0.542 347 T N -3.399 111.232 114.554 0.129 0.000 3.111 347 T HA 0.509 4.858 4.350 -0.001 0.000 0.284 347 T C 0.579 175.332 174.700 0.089 0.000 0.983 347 T CA -0.075 62.089 62.100 0.106 0.000 0.900 347 T CB 0.614 69.541 68.868 0.098 0.000 1.132 347 T HN 0.091 nan 8.240 nan 0.000 0.531 348 A N 1.595 124.483 122.820 0.114 0.000 2.251 348 A HA 0.778 5.097 4.320 -0.001 0.000 0.277 348 A C 0.546 178.135 177.584 0.008 0.000 1.313 348 A CA -0.137 51.944 52.037 0.074 0.000 0.813 348 A CB -0.019 19.077 19.000 0.160 0.000 1.210 348 A HN 0.675 nan 8.150 nan 0.000 0.509 349 S N -4.101 111.487 115.700 -0.187 0.000 2.587 349 S HA 0.588 5.057 4.470 -0.001 0.000 0.269 349 S C -1.690 172.567 174.600 -0.571 0.000 1.154 349 S CA -0.437 57.665 58.200 -0.164 0.000 0.824 349 S CB 0.580 63.770 63.200 -0.018 0.000 1.118 349 S HN 0.669 nan 8.310 nan 0.000 0.462 350 Y N 1.742 122.070 120.300 0.047 0.000 2.777 350 Y HA 0.352 4.902 4.550 -0.001 0.000 0.248 350 Y C 0.880 176.748 175.900 -0.054 0.000 1.127 350 Y CA -0.364 57.710 58.100 -0.044 0.000 1.149 350 Y CB 0.105 38.343 38.460 -0.370 0.000 1.230 350 Y HN 0.807 nan 8.280 nan 0.000 0.586 351 N N -1.188 117.558 118.700 0.078 0.000 2.194 351 N HA 0.296 5.035 4.740 -0.001 0.000 0.231 351 N C 1.018 176.590 175.510 0.105 0.000 1.247 351 N CA 0.097 53.189 53.050 0.071 0.000 0.884 351 N CB 1.133 39.648 38.487 0.047 0.000 1.146 351 N HN 0.167 nan 8.380 nan 0.000 0.516 352 G N 0.743 109.646 108.800 0.171 0.000 2.298 352 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.287 352 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.287 352 G C -0.623 174.480 174.900 0.338 0.000 1.075 352 G CA 0.182 45.451 45.100 0.281 0.000 0.960 352 G HN 0.287 nan 8.290 nan 0.000 0.502 353 V N 1.433 121.503 119.914 0.260 0.000 2.577 353 V HA 0.517 4.636 4.120 -0.001 0.000 0.294 353 V C 0.148 176.082 176.094 -0.268 0.000 1.052 353 V CA -0.921 61.350 62.300 -0.048 0.000 0.891 353 V CB 1.884 33.694 31.823 -0.022 0.000 1.017 353 V HN 0.489 nan 8.190 nan 0.000 0.436 354 L N 5.702 126.540 121.223 -0.642 0.000 2.322 354 L HA 0.652 4.992 4.340 -0.001 0.000 0.279 354 L C -1.176 175.536 176.870 -0.262 0.000 1.036 354 L CA -0.569 53.891 54.840 -0.634 0.000 0.807 354 L CB 1.689 43.060 42.059 -1.146 0.000 1.226 354 L HN 0.467 nan 8.230 nan 0.000 0.433 355 I N 4.836 125.345 120.570 -0.102 0.000 2.495 355 I HA 0.122 4.292 4.170 -0.001 0.000 0.277 355 I C -1.026 175.210 176.117 0.198 0.000 1.045 355 I CA -0.374 60.963 61.300 0.061 0.000 1.135 355 I CB 1.190 39.236 38.000 0.077 0.000 1.241 355 I HN 0.631 nan 8.210 nan 0.000 0.469 356 W N 7.682 128.973 121.300 -0.015 0.000 2.308 356 W HA 0.337 4.997 4.660 -0.001 0.000 0.311 356 W C 0.184 176.690 176.519 -0.023 0.000 1.088 356 W CA -1.254 56.073 57.345 -0.029 0.000 1.309 356 W CB 0.784 30.198 29.460 -0.078 0.000 1.229 356 W HN 0.366 nan 8.180 nan 0.000 0.427 357 K N 7.489 127.953 120.400 0.107 0.000 2.334 357 K HA 0.399 4.719 4.320 -0.001 0.000 0.265 357 K C -0.752 175.636 176.600 -0.353 0.000 1.039 357 K CA -0.378 55.711 56.287 -0.330 0.000 0.920 357 K CB 0.197 32.553 32.500 -0.240 0.000 1.160 357 K HN 0.464 nan 8.250 nan 0.000 0.451 358 I N 5.504 125.751 120.570 -0.538 0.000 2.304 358 I HA 0.287 4.457 4.170 -0.001 0.000 0.291 358 I C 0.122 176.049 176.117 -0.317 0.000 1.018 358 I CA -0.731 60.273 61.300 -0.494 0.000 1.260 358 I CB 1.135 38.701 38.000 -0.723 0.000 1.390 358 I HN 0.479 nan 8.210 nan 0.000 0.475 359 R N 4.526 124.906 120.500 -0.201 0.000 2.643 359 R HA 0.443 4.783 4.340 -0.001 0.000 0.272 359 R C -0.756 175.500 176.300 -0.074 0.000 0.995 359 R CA -0.889 55.139 56.100 -0.121 0.000 1.032 359 R CB 0.652 30.906 30.300 -0.077 0.000 1.126 359 R HN 0.529 nan 8.270 nan 0.000 0.505 360 D N 0.617 121.000 120.400 -0.028 0.000 2.718 360 D HA -0.209 4.430 4.640 -0.001 0.000 0.242 360 D C 0.033 176.355 176.300 0.035 0.000 1.123 360 D CA 0.635 54.638 54.000 0.005 0.000 0.690 360 D CB -1.390 39.406 40.800 -0.007 0.000 1.059 360 D HN 0.610 nan 8.370 nan 0.000 0.429 361 Y N 1.243 121.490 120.300 -0.088 0.000 2.036 361 Y HA -0.271 4.279 4.550 -0.001 0.000 0.273 361 Y C 2.407 178.273 175.900 -0.057 0.000 1.135 361 Y CA 2.591 60.639 58.100 -0.087 0.000 1.106 361 Y CB -0.296 38.112 38.460 -0.085 0.000 0.976 361 Y HN 0.208 nan 8.280 nan 0.000 0.483 362 K N 0.010 120.641 120.400 0.385 0.000 2.097 362 K HA -0.339 3.980 4.320 -0.001 0.000 0.214 362 K C 2.527 179.209 176.600 0.136 0.000 1.052 362 K CA 2.380 58.805 56.287 0.230 0.000 0.932 362 K CB -0.368 32.179 32.500 0.078 0.000 0.716 362 K HN 0.374 nan 8.250 nan 0.000 0.455 363 R N 0.157 120.705 120.500 0.080 0.000 2.075 363 R HA -0.104 4.235 4.340 -0.001 0.000 0.226 363 R C 2.403 178.707 176.300 0.007 0.000 1.114 363 R CA 1.204 57.325 56.100 0.036 0.000 0.972 363 R CB -0.171 30.142 30.300 0.022 0.000 0.869 363 R HN 0.055 nan 8.270 nan 0.000 0.437 364 R N 1.582 122.069 120.500 -0.022 0.000 2.082 364 R HA -0.123 4.216 4.340 -0.001 0.000 0.234 364 R C 1.934 178.167 176.300 -0.111 0.000 1.136 364 R CA 1.888 57.938 56.100 -0.083 0.000 0.935 364 R CB -0.412 29.796 30.300 -0.153 0.000 0.842 364 R HN -0.032 nan 8.270 nan 0.000 0.430 365 K N 0.101 120.399 120.400 -0.170 0.000 2.611 365 K HA -0.052 4.267 4.320 -0.001 0.000 0.193 365 K C 0.664 177.248 176.600 -0.025 0.000 1.026 365 K CA 0.580 56.767 56.287 -0.166 0.000 1.063 365 K CB 0.294 32.590 32.500 -0.340 0.000 0.839 365 K HN 0.252 nan 8.250 nan 0.000 0.505 366 Q N -0.124 119.675 119.800 -0.003 0.000 2.353 366 Q HA 0.055 4.395 4.340 -0.001 0.000 0.240 366 Q C 0.767 176.773 176.000 0.010 0.000 0.868 366 Q CA 0.479 56.294 55.803 0.020 0.000 0.944 366 Q CB 0.714 29.471 28.738 0.032 0.000 1.104 366 Q HN 0.444 nan 8.270 nan 0.000 0.531 367 E N 0.109 120.308 120.200 -0.002 0.000 2.371 367 E HA 0.055 4.404 4.350 -0.001 0.000 0.194 367 E C 1.645 178.249 176.600 0.006 0.000 1.012 367 E CA 0.605 57.007 56.400 0.002 0.000 0.860 367 E CB 0.235 29.933 29.700 -0.003 0.000 0.811 367 E HN 0.201 nan 8.360 nan 0.000 0.502 368 A N 1.167 123.987 122.820 -0.001 0.000 1.843 368 A HA -0.083 4.236 4.320 -0.001 0.000 0.213 368 A C 2.488 180.090 177.584 0.029 0.000 1.202 368 A CA 0.757 52.804 52.037 0.017 0.000 0.607 368 A CB -0.754 18.248 19.000 0.004 0.000 0.847 368 A HN 0.097 nan 8.150 nan 0.000 0.445 369 V N 0.449 120.377 119.914 0.023 0.000 2.278 369 V HA -0.341 3.779 4.120 -0.001 0.000 0.251 369 V C 2.484 178.592 176.094 0.024 0.000 1.062 369 V CA 2.353 64.669 62.300 0.027 0.000 1.038 369 V CB -0.732 31.108 31.823 0.028 0.000 0.646 369 V HN 0.588 nan 8.190 nan 0.000 0.447 370 M N -0.476 119.136 119.600 0.021 0.000 2.682 370 M HA 0.159 4.638 4.480 -0.001 0.000 0.235 370 M C 1.661 177.973 176.300 0.021 0.000 1.114 370 M CA 0.977 56.288 55.300 0.019 0.000 1.053 370 M CB -0.319 32.291 32.600 0.017 0.000 1.599 370 M HN 0.574 nan 8.290 nan 0.000 0.520 371 G N 1.117 109.932 108.800 0.026 0.000 2.196 371 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.268 371 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.268 371 G C 0.994 175.912 174.900 0.030 0.000 0.975 371 G CA 1.050 46.169 45.100 0.031 0.000 0.648 371 G HN 0.454 nan 8.290 nan 0.000 0.538 372 K N -0.450 119.965 120.400 0.024 0.000 1.991 372 K HA -0.017 4.303 4.320 -0.001 0.000 0.212 372 K C 0.778 177.393 176.600 0.025 0.000 1.049 372 K CA 1.662 57.962 56.287 0.022 0.000 0.932 372 K CB -0.117 32.393 32.500 0.017 0.000 0.717 372 K HN 0.357 nan 8.250 nan 0.000 0.441 373 T N 1.267 115.834 114.554 0.022 0.000 3.150 373 T HA 0.287 4.636 4.350 -0.001 0.000 0.383 373 T C 0.963 175.676 174.700 0.022 0.000 1.313 373 T CA -0.327 61.785 62.100 0.019 0.000 1.235 373 T CB 0.857 69.728 68.868 0.007 0.000 1.088 373 T HN 0.031 nan 8.240 nan 0.000 0.556 374 L N 1.159 122.414 121.223 0.054 0.000 2.043 374 L HA -0.056 4.283 4.340 -0.001 0.000 0.212 374 L C 1.639 178.542 176.870 0.056 0.000 1.075 374 L CA 0.986 55.897 54.840 0.119 0.000 0.752 374 L CB -0.418 41.763 42.059 0.204 0.000 0.891 374 L HN 0.605 nan 8.230 nan 0.000 0.432 375 S N -1.532 114.104 115.700 -0.107 0.000 2.794 375 S HA 0.815 5.285 4.470 -0.001 0.000 0.299 375 S C -0.858 173.608 174.600 -0.222 0.000 1.179 375 S CA -0.954 57.044 58.200 -0.335 0.000 0.838 375 S CB 2.221 64.931 63.200 -0.817 0.000 1.206 375 S HN 0.052 nan 8.310 nan 0.000 0.523 376 L N -0.323 120.764 121.223 -0.228 0.000 2.518 376 L HA 0.634 4.973 4.340 -0.001 0.000 0.257 376 L C -1.861 175.016 176.870 0.011 0.000 0.980 376 L CA -0.900 53.953 54.840 0.022 0.000 0.837 376 L CB 1.432 43.629 42.059 0.231 0.000 1.410 376 L HN 0.778 nan 8.230 nan 0.000 0.410 377 Y N -0.485 119.844 120.300 0.048 0.000 2.509 377 Y HA 0.655 5.204 4.550 -0.001 0.000 0.341 377 Y C 0.506 175.946 175.900 -0.766 0.000 1.038 377 Y CA -0.797 57.085 58.100 -0.363 0.000 1.089 377 Y CB 2.291 40.607 38.460 -0.240 0.000 1.241 377 Y HN 0.634 nan 8.280 nan 0.000 0.468 378 S N 1.719 116.644 115.700 -1.292 0.000 2.672 378 S HA 0.281 4.750 4.470 -0.001 0.000 0.276 378 S C -0.447 173.843 174.600 -0.517 0.000 1.207 378 S CA -1.186 56.182 58.200 -1.388 0.000 1.002 378 S CB 1.033 63.151 63.200 -1.804 0.000 0.998 378 S HN 0.600 nan 8.310 nan 0.000 0.542 379 Q N -0.078 119.532 119.800 -0.317 0.000 2.349 379 Q HA 0.260 4.599 4.340 -0.001 0.000 0.287 379 Q C -2.713 173.198 176.000 -0.148 0.000 1.044 379 Q CA -1.154 54.563 55.803 -0.143 0.000 0.918 379 Q CB -1.355 27.355 28.738 -0.047 0.000 1.242 379 Q HN 0.364 nan 8.270 nan 0.000 0.405 380 P HA 0.053 nan 4.420 nan 0.000 0.270 380 P C -0.940 176.188 177.300 -0.287 0.000 1.221 380 P CA 0.172 63.127 63.100 -0.243 0.000 0.788 380 P CB 0.186 31.697 31.700 -0.316 0.000 0.904 381 F N -0.884 118.613 119.950 -0.755 0.000 2.604 381 F HA 0.590 5.116 4.527 -0.001 0.000 0.316 381 F C -1.857 173.514 175.800 -0.715 0.000 1.136 381 F CA -1.363 56.241 58.000 -0.660 0.000 0.989 381 F CB 0.455 39.264 39.000 -0.318 0.000 1.258 381 F HN 0.186 nan 8.300 nan 0.000 0.451 382 Y N 0.711 120.831 120.300 -0.300 0.000 2.534 382 Y HA 0.537 5.087 4.550 -0.001 0.000 0.329 382 Y C 1.629 177.454 175.900 -0.125 0.000 1.154 382 Y CA -0.458 57.502 58.100 -0.234 0.000 1.192 382 Y CB 1.638 40.023 38.460 -0.126 0.000 1.275 382 Y HN 0.766 nan 8.280 nan 0.000 0.491 383 T N -2.439 112.208 114.554 0.156 0.000 2.978 383 T HA 0.371 4.720 4.350 -0.001 0.000 0.262 383 T C 0.739 175.527 174.700 0.146 0.000 1.063 383 T CA 0.654 62.847 62.100 0.156 0.000 1.140 383 T CB -0.284 68.742 68.868 0.263 0.000 0.886 383 T HN 0.822 nan 8.240 nan 0.000 0.470 384 G N -1.563 107.342 108.800 0.174 0.000 2.725 384 G HA2 0.521 4.480 3.960 -0.001 0.000 0.288 384 G HA3 0.521 4.480 3.960 -0.001 0.000 0.288 384 G C -0.423 174.539 174.900 0.103 0.000 1.399 384 G CA -0.937 44.224 45.100 0.103 0.000 0.859 384 G HN 0.064 nan 8.290 nan 0.000 0.479 385 Y N -0.629 119.607 120.300 -0.106 0.000 2.193 385 Y HA -0.052 4.498 4.550 -0.001 0.000 0.285 385 Y C 0.960 176.338 175.900 -0.869 0.000 1.166 385 Y CA 1.752 59.484 58.100 -0.613 0.000 1.181 385 Y CB -0.033 37.900 38.460 -0.878 0.000 0.976 385 Y HN 0.271 nan 8.280 nan 0.000 0.520 386 F N -0.301 119.592 119.950 -0.095 0.000 2.584 386 F HA 0.524 5.050 4.527 -0.001 0.000 0.328 386 F C 0.578 176.197 175.800 -0.303 0.000 1.407 386 F CA -0.491 57.186 58.000 -0.537 0.000 1.145 386 F CB 0.618 39.079 39.000 -0.899 0.000 1.440 386 F HN -0.129 nan 8.300 nan 0.000 0.580 387 G N -1.115 107.773 108.800 0.147 0.000 3.085 387 G HA2 0.349 4.308 3.960 -0.001 0.000 0.264 387 G HA3 0.349 4.308 3.960 -0.001 0.000 0.264 387 G C -1.415 173.656 174.900 0.286 0.000 1.206 387 G CA -0.750 44.442 45.100 0.153 0.000 0.809 387 G HN -0.007 nan 8.290 nan 0.000 0.592 388 Y N 1.054 121.482 120.300 0.215 0.000 2.881 388 Y HA 0.087 4.636 4.550 -0.001 0.000 0.335 388 Y C 1.187 177.171 175.900 0.140 0.000 1.263 388 Y CA 0.833 59.026 58.100 0.154 0.000 1.572 388 Y CB 0.482 38.975 38.460 0.055 0.000 1.237 388 Y HN 0.227 nan 8.280 nan 0.000 0.568 389 K N 5.936 126.512 120.400 0.293 0.000 2.268 389 K HA 0.439 4.759 4.320 -0.001 0.000 0.276 389 K C -1.049 175.444 176.600 -0.179 0.000 1.080 389 K CA -0.265 56.050 56.287 0.046 0.000 0.910 389 K CB 0.128 32.752 32.500 0.207 0.000 1.163 389 K HN 0.677 nan 8.250 nan 0.000 0.465 390 M N 3.137 122.459 119.600 -0.463 0.000 2.724 390 M HA 0.530 5.009 4.480 -0.001 0.000 0.310 390 M C -0.317 175.861 176.300 -0.204 0.000 1.217 390 M CA -1.034 54.028 55.300 -0.397 0.000 0.894 390 M CB 1.702 33.910 32.600 -0.654 0.000 1.719 390 M HN 0.773 nan 8.290 nan 0.000 0.479 391 C N -0.727 118.612 119.300 0.065 0.000 3.316 391 C HA 1.051 5.510 4.460 -0.001 0.000 0.360 391 C C -1.428 173.683 174.990 0.203 0.000 1.560 391 C CA -0.655 58.445 59.018 0.136 0.000 1.229 391 C CB 1.308 29.008 27.740 -0.067 0.000 1.823 391 C HN 1.188 nan 8.230 nan 0.000 0.440 392 A N 0.793 123.611 122.820 -0.003 0.000 2.475 392 A HA 0.923 5.243 4.320 -0.001 0.000 0.301 392 A C -0.977 176.548 177.584 -0.099 0.000 1.059 392 A CA -0.519 51.529 52.037 0.018 0.000 0.710 392 A CB 1.474 20.464 19.000 -0.017 0.000 1.288 392 A HN 1.114 nan 8.150 nan 0.000 0.408 393 R N 1.074 121.594 120.500 0.034 0.000 2.562 393 R HA 0.733 5.073 4.340 -0.001 0.000 0.298 393 R C -2.040 174.269 176.300 0.016 0.000 0.961 393 R CA -0.386 55.626 56.100 -0.146 0.000 0.881 393 R CB 1.930 32.066 30.300 -0.274 0.000 1.159 393 R HN 0.582 nan 8.270 nan 0.000 0.450 394 V N 4.984 124.882 119.914 -0.027 0.000 2.709 394 V HA 0.415 4.534 4.120 -0.001 0.000 0.308 394 V C -1.583 174.345 176.094 -0.276 0.000 1.062 394 V CA -0.610 61.635 62.300 -0.092 0.000 0.901 394 V CB 2.002 33.800 31.823 -0.042 0.000 1.003 394 V HN 0.738 nan 8.190 nan 0.000 0.425 395 Y N 6.076 126.339 120.300 -0.061 0.000 2.491 395 Y HA 0.396 4.946 4.550 -0.001 0.000 0.334 395 Y C 1.082 176.931 175.900 -0.085 0.000 0.969 395 Y CA -0.399 57.679 58.100 -0.037 0.000 1.241 395 Y CB 1.431 39.919 38.460 0.047 0.000 1.105 395 Y HN 0.528 nan 8.280 nan 0.000 0.503 396 L N 1.814 123.019 121.223 -0.030 0.000 2.362 396 L HA -0.158 4.182 4.340 -0.001 0.000 0.219 396 L C 1.719 178.570 176.870 -0.031 0.000 1.134 396 L CA 1.031 55.787 54.840 -0.139 0.000 0.807 396 L CB -0.025 41.828 42.059 -0.344 0.000 0.927 396 L HN 0.605 nan 8.230 nan 0.000 0.447 397 N N -0.185 118.549 118.700 0.056 0.000 2.463 397 N HA 0.118 4.857 4.740 -0.001 0.000 0.183 397 N C 0.350 175.913 175.510 0.089 0.000 1.064 397 N CA 1.018 54.110 53.050 0.070 0.000 0.879 397 N CB 1.063 39.587 38.487 0.062 0.000 1.148 397 N HN 0.175 nan 8.380 nan 0.000 0.451 398 G N 0.207 109.074 108.800 0.113 0.000 2.627 398 G HA2 0.107 4.066 3.960 -0.001 0.000 0.680 398 G HA3 0.107 4.066 3.960 -0.001 0.000 0.680 398 G C -2.025 172.770 174.900 -0.176 0.000 1.341 398 G CA -0.531 44.591 45.100 0.037 0.000 0.835 398 G HN 0.318 nan 8.290 nan 0.000 0.643 399 D N 0.164 120.416 120.400 -0.247 0.000 2.780 399 D HA 0.778 5.417 4.640 -0.001 0.000 0.242 399 D C 0.923 177.139 176.300 -0.140 0.000 1.135 399 D CA 1.635 55.386 54.000 -0.415 0.000 0.859 399 D CB 1.575 41.895 40.800 -0.801 0.000 1.530 399 D HN 1.918 nan 8.370 nan 0.000 0.493 400 G N 2.949 111.667 108.800 -0.136 0.000 2.552 400 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.265 400 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.265 400 G C 0.497 175.358 174.900 -0.064 0.000 1.234 400 G CA 0.040 45.093 45.100 -0.077 0.000 0.944 400 G HN 0.527 nan 8.290 nan 0.000 0.568 401 M N 2.610 122.177 119.600 -0.055 0.000 3.235 401 M HA 0.239 4.719 4.480 -0.001 0.000 0.184 401 M C 1.658 177.878 176.300 -0.133 0.000 1.325 401 M CA 1.415 56.673 55.300 -0.071 0.000 1.374 401 M CB -1.538 31.028 32.600 -0.057 0.000 1.620 401 M HN 1.351 nan 8.290 nan 0.000 0.429 402 G N -0.582 108.145 108.800 -0.121 0.000 3.668 402 G HA2 0.001 3.961 3.960 -0.001 0.000 0.185 402 G HA3 0.001 3.961 3.960 -0.001 0.000 0.185 402 G C 0.301 175.188 174.900 -0.022 0.000 1.159 402 G CA -0.477 44.514 45.100 -0.181 0.000 0.875 402 G HN 0.394 nan 8.290 nan 0.000 0.689 403 K N 1.171 121.548 120.400 -0.038 0.000 2.489 403 K HA 0.351 4.670 4.320 -0.001 0.000 0.278 403 K C 1.515 178.128 176.600 0.022 0.000 1.000 403 K CA 1.085 57.356 56.287 -0.027 0.000 1.012 403 K CB 0.137 32.601 32.500 -0.059 0.000 0.903 403 K HN 0.775 nan 8.250 nan 0.000 0.485 404 G N 2.330 111.153 108.800 0.037 0.000 2.196 404 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.268 404 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.268 404 G C 0.579 175.526 174.900 0.078 0.000 0.975 404 G CA 1.241 46.371 45.100 0.050 0.000 0.648 404 G HN 0.854 nan 8.290 nan 0.000 0.538 405 T N -4.766 109.869 114.554 0.136 0.000 3.080 405 T HA 0.415 4.765 4.350 -0.001 0.000 0.280 405 T C 0.444 175.278 174.700 0.222 0.000 0.926 405 T CA 0.654 62.866 62.100 0.188 0.000 0.883 405 T CB 0.566 69.588 68.868 0.257 0.000 1.194 405 T HN 0.657 nan 8.240 nan 0.000 0.541 406 H N -0.360 118.727 119.070 0.028 0.000 2.959 406 H HA 0.600 5.155 4.556 -0.001 0.000 0.296 406 H C -1.667 173.688 175.328 0.045 0.000 1.421 406 H CA -1.116 54.953 56.048 0.035 0.000 1.206 406 H CB 2.379 32.162 29.762 0.034 0.000 1.891 406 H HN 0.093 nan 8.280 nan 0.000 0.573 407 L N 1.326 122.668 121.223 0.198 0.000 2.298 407 L HA 0.391 4.730 4.340 -0.001 0.000 0.284 407 L C -0.879 176.062 176.870 0.119 0.000 1.013 407 L CA -0.320 54.593 54.840 0.121 0.000 0.824 407 L CB 1.055 43.163 42.059 0.081 0.000 1.221 407 L HN 0.374 nan 8.230 nan 0.000 0.418 408 S N 6.343 122.074 115.700 0.052 0.000 2.438 408 S HA 0.478 4.947 4.470 -0.001 0.000 0.293 408 S C -0.358 173.920 174.600 -0.537 0.000 1.141 408 S CA -0.483 57.605 58.200 -0.187 0.000 1.080 408 S CB 1.118 64.271 63.200 -0.078 0.000 0.978 408 S HN 0.554 nan 8.310 nan 0.000 0.479 409 L N 4.699 125.515 121.223 -0.679 0.000 2.265 409 L HA 0.547 4.886 4.340 -0.001 0.000 0.289 409 L C -1.503 174.974 176.870 -0.656 0.000 1.033 409 L CA -0.426 54.032 54.840 -0.637 0.000 0.814 409 L CB 0.427 42.037 42.059 -0.748 0.000 1.203 409 L HN 0.630 nan 8.230 nan 0.000 0.423 410 F N 3.936 123.948 119.950 0.104 0.000 2.529 410 F HA 0.313 4.839 4.527 -0.001 0.000 0.320 410 F C 0.069 176.005 175.800 0.228 0.000 1.118 410 F CA -0.896 57.206 58.000 0.170 0.000 0.915 410 F CB 1.723 40.800 39.000 0.127 0.000 1.161 410 F HN 0.273 nan 8.300 nan 0.000 0.445 411 F N 3.873 124.036 119.950 0.355 0.000 2.406 411 F HA 0.703 5.230 4.527 -0.001 0.000 0.327 411 F C -0.761 175.165 175.800 0.211 0.000 1.153 411 F CA -0.971 57.198 58.000 0.283 0.000 1.218 411 F CB 0.808 40.068 39.000 0.434 0.000 1.215 411 F HN 0.133 nan 8.300 nan 0.000 0.570 412 V N 6.154 125.834 119.914 -0.390 0.000 2.891 412 V HA 0.356 4.475 4.120 -0.001 0.000 0.304 412 V C -0.398 175.260 176.094 -0.727 0.000 1.171 412 V CA -0.963 61.022 62.300 -0.525 0.000 0.943 412 V CB 1.735 33.498 31.823 -0.100 0.000 1.037 412 V HN 0.703 nan 8.190 nan 0.000 0.427 413 I N 4.435 124.623 120.570 -0.638 0.000 2.437 413 I HA 0.542 4.711 4.170 -0.001 0.000 0.298 413 I C -0.249 175.739 176.117 -0.214 0.000 0.984 413 I CA -0.409 60.648 61.300 -0.406 0.000 1.214 413 I CB 1.833 39.669 38.000 -0.275 0.000 1.365 413 I HN 0.491 nan 8.210 nan 0.000 0.469 414 M N 4.727 124.256 119.600 -0.119 0.000 2.664 414 M HA 0.441 4.921 4.480 -0.001 0.000 0.314 414 M C -0.065 176.235 176.300 0.001 0.000 1.200 414 M CA -0.863 54.386 55.300 -0.086 0.000 0.916 414 M CB 1.940 34.480 32.600 -0.100 0.000 1.717 414 M HN 0.383 nan 8.290 nan 0.000 0.470 415 R N 1.082 121.564 120.500 -0.030 0.000 2.413 415 R HA 0.209 4.548 4.340 -0.001 0.000 0.333 415 R C 0.018 176.344 176.300 0.043 0.000 1.074 415 R CA 0.019 56.114 56.100 -0.008 0.000 0.982 415 R CB -0.219 30.050 30.300 -0.051 0.000 0.981 415 R HN 0.854 nan 8.270 nan 0.000 0.452 416 G N 2.088 110.969 108.800 0.134 0.000 2.503 416 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.257 416 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.257 416 G C 0.273 175.170 174.900 -0.006 0.000 1.214 416 G CA -0.531 44.657 45.100 0.148 0.000 0.839 416 G HN 0.705 nan 8.290 nan 0.000 0.559 417 E N 0.026 120.109 120.200 -0.196 0.000 2.338 417 E HA -0.043 4.306 4.350 -0.001 0.000 0.197 417 E C 0.332 176.414 176.600 -0.862 0.000 1.007 417 E CA 1.031 57.074 56.400 -0.595 0.000 0.849 417 E CB -0.078 29.087 29.700 -0.891 0.000 0.774 417 E HN 0.631 nan 8.360 nan 0.000 0.506 418 Y N -0.203 120.169 120.300 0.121 0.000 2.713 418 Y HA 0.291 4.840 4.550 -0.001 0.000 0.269 418 Y C -0.481 175.483 175.900 0.106 0.000 1.106 418 Y CA -0.906 57.248 58.100 0.090 0.000 1.174 418 Y CB 0.440 38.944 38.460 0.074 0.000 1.186 418 Y HN -0.189 nan 8.280 nan 0.000 0.555 419 D N 1.533 122.069 120.400 0.227 0.000 2.402 419 D HA 0.465 5.105 4.640 -0.001 0.000 0.235 419 D C 0.903 177.383 176.300 0.300 0.000 1.226 419 D CA 0.438 54.697 54.000 0.431 0.000 0.918 419 D CB 1.241 42.336 40.800 0.492 0.000 1.043 419 D HN 0.510 nan 8.370 nan 0.000 0.506 420 A N 1.666 124.641 122.820 0.258 0.000 2.557 420 A HA -0.064 4.255 4.320 -0.001 0.000 0.183 420 A C 1.161 178.819 177.584 0.123 0.000 1.851 420 A CA -0.234 51.907 52.037 0.174 0.000 1.521 420 A CB -0.598 18.472 19.000 0.118 0.000 1.343 420 A HN 0.374 nan 8.150 nan 0.000 0.335 421 L N 0.779 122.062 121.223 0.100 0.000 2.554 421 L HA 0.411 4.751 4.340 -0.001 0.000 0.225 421 L C 0.244 177.097 176.870 -0.030 0.000 1.104 421 L CA 0.292 55.157 54.840 0.041 0.000 0.866 421 L CB 0.134 42.221 42.059 0.046 0.000 1.047 421 L HN 0.263 nan 8.230 nan 0.000 0.468 422 L N 0.991 122.169 121.223 -0.075 0.000 2.307 422 L HA 0.383 4.722 4.340 -0.001 0.000 0.282 422 L C -2.060 174.537 176.870 -0.457 0.000 1.051 422 L CA -1.891 52.740 54.840 -0.349 0.000 0.804 422 L CB 1.321 42.995 42.059 -0.642 0.000 1.197 422 L HN -0.239 nan 8.230 nan 0.000 0.431 423 P HA 0.023 nan 4.420 nan 0.000 0.270 423 P C -1.521 175.481 177.300 -0.497 0.000 1.227 423 P CA 0.143 63.089 63.100 -0.258 0.000 0.788 423 P CB 0.389 32.026 31.700 -0.106 0.000 0.926 424 W N 0.167 121.577 121.300 0.183 0.000 3.363 424 W HA 0.282 4.942 4.660 -0.000 0.000 0.306 424 W C -2.001 174.600 176.519 0.137 0.000 1.253 424 W CA -1.410 56.056 57.345 0.201 0.000 1.195 424 W CB 0.922 30.489 29.460 0.178 0.000 1.366 424 W HN 0.294 nan 8.180 nan 0.000 0.551 425 P HA 0.176 nan 4.420 nan 0.000 0.274 425 P C -0.849 176.783 177.300 0.553 0.000 1.256 425 P CA -0.245 63.233 63.100 0.630 0.000 0.795 425 P CB 0.894 32.849 31.700 0.425 0.000 1.038 426 F N 1.407 121.715 119.950 0.596 0.000 2.529 426 F HA 0.131 4.658 4.527 -0.001 0.000 0.365 426 F C 1.309 177.076 175.800 -0.054 0.000 1.102 426 F CA 0.317 58.423 58.000 0.177 0.000 1.271 426 F CB 0.569 39.743 39.000 0.290 0.000 1.120 426 F HN 0.341 nan 8.300 nan 0.000 0.579 427 K N 4.377 124.197 120.400 -0.967 0.000 2.932 427 K HA 0.197 4.517 4.320 -0.001 0.000 0.194 427 K C -1.063 175.088 176.600 -0.748 0.000 1.132 427 K CA -0.582 55.272 56.287 -0.720 0.000 1.071 427 K CB 0.231 32.530 32.500 -0.335 0.000 0.727 427 K HN 0.438 nan 8.250 nan 0.000 0.441 428 Q N 2.144 121.231 119.800 -1.188 0.000 2.243 428 Q HA 0.166 4.506 4.340 -0.001 0.000 0.252 428 Q C -0.592 175.214 176.000 -0.323 0.000 0.909 428 Q CA -0.288 55.129 55.803 -0.644 0.000 0.922 428 Q CB 1.986 30.360 28.738 -0.607 0.000 1.215 428 Q HN 0.195 nan 8.270 nan 0.000 0.427 429 K N 2.199 122.474 120.400 -0.208 0.000 2.430 429 K HA 0.098 4.417 4.320 -0.001 0.000 0.280 429 K C -0.868 175.606 176.600 -0.210 0.000 1.063 429 K CA -0.019 56.173 56.287 -0.158 0.000 1.071 429 K CB 0.214 32.645 32.500 -0.114 0.000 0.899 429 K HN 0.342 nan 8.250 nan 0.000 0.473 430 V N 4.597 124.287 119.914 -0.373 0.000 2.370 430 V HA 0.140 4.260 4.120 -0.001 0.000 0.279 430 V C 0.009 175.739 176.094 -0.606 0.000 1.029 430 V CA -0.640 61.327 62.300 -0.556 0.000 0.870 430 V CB 1.489 32.790 31.823 -0.870 0.000 0.984 430 V HN 0.747 nan 8.190 nan 0.000 0.451 431 T N 7.135 121.482 114.554 -0.345 0.000 3.149 431 T HA 0.478 4.827 4.350 -0.001 0.000 0.373 431 T C -0.117 174.479 174.700 -0.174 0.000 1.364 431 T CA -0.273 61.694 62.100 -0.223 0.000 1.110 431 T CB -0.221 68.575 68.868 -0.120 0.000 1.127 431 T HN 0.527 nan 8.240 nan 0.000 0.576 432 L N 2.383 123.498 121.223 -0.180 0.000 2.375 432 L HA 0.862 5.202 4.340 -0.001 0.000 0.271 432 L C -0.004 176.855 176.870 -0.019 0.000 1.107 432 L CA -0.893 53.865 54.840 -0.138 0.000 0.806 432 L CB 0.645 42.599 42.059 -0.176 0.000 1.146 432 L HN 0.504 nan 8.230 nan 0.000 0.447 433 M N 1.931 121.521 119.600 -0.016 0.000 2.880 433 M HA 0.569 5.048 4.480 -0.001 0.000 0.269 433 M C -1.993 174.416 176.300 0.181 0.000 1.248 433 M CA -0.920 54.513 55.300 0.222 0.000 0.821 433 M CB 2.390 35.100 32.600 0.182 0.000 1.650 433 M HN 0.482 nan 8.290 nan 0.000 0.479 434 L N 2.463 123.906 121.223 0.367 0.000 2.295 434 L HA 0.533 4.873 4.340 -0.001 0.000 0.281 434 L C -1.077 175.976 176.870 0.306 0.000 1.018 434 L CA -0.425 54.590 54.840 0.290 0.000 0.841 434 L CB 1.481 43.717 42.059 0.295 0.000 1.218 434 L HN 0.708 nan 8.230 nan 0.000 0.424 435 M N 2.987 122.732 119.600 0.241 0.000 2.245 435 M HA 0.175 4.655 4.480 -0.001 0.000 0.344 435 M C -0.192 176.422 176.300 0.525 0.000 1.170 435 M CA 0.109 55.547 55.300 0.230 0.000 1.135 435 M CB 0.127 32.751 32.600 0.040 0.000 1.574 435 M HN 0.542 nan 8.290 nan 0.000 0.452 436 D N 1.744 122.585 120.400 0.735 0.000 2.381 436 D HA 0.256 4.896 4.640 -0.001 0.000 0.235 436 D C 0.349 176.742 176.300 0.155 0.000 1.068 436 D CA -0.200 53.993 54.000 0.322 0.000 0.832 436 D CB 0.875 41.704 40.800 0.048 0.000 1.101 436 D HN 0.541 nan 8.370 nan 0.000 0.515 437 Q N 2.190 122.055 119.800 0.108 0.000 2.541 437 Q HA 0.123 4.462 4.340 -0.001 0.000 0.215 437 Q C 1.003 176.994 176.000 -0.016 0.000 0.977 437 Q CA 0.195 56.037 55.803 0.065 0.000 0.934 437 Q CB 0.304 29.116 28.738 0.123 0.000 0.988 437 Q HN 0.512 nan 8.270 nan 0.000 0.521 438 G N 0.180 108.927 108.800 -0.087 0.000 2.398 438 G HA2 0.058 4.017 3.960 -0.001 0.000 0.246 438 G HA3 0.058 4.017 3.960 -0.001 0.000 0.246 438 G C 0.545 175.392 174.900 -0.088 0.000 1.289 438 G CA -0.461 44.570 45.100 -0.115 0.000 0.869 438 G HN 0.110 nan 8.290 nan 0.000 0.543 439 S N 0.221 115.879 115.700 -0.070 0.000 2.464 439 S HA -0.143 4.326 4.470 -0.001 0.000 0.255 439 S C 1.170 175.732 174.600 -0.062 0.000 1.027 439 S CA 1.753 59.920 58.200 -0.055 0.000 0.994 439 S CB -0.193 62.978 63.200 -0.049 0.000 0.769 439 S HN 0.998 nan 8.310 nan 0.000 0.502 440 S N -0.488 115.159 115.700 -0.088 0.000 2.586 440 S HA 0.289 4.758 4.470 -0.001 0.000 0.187 440 S C -0.840 173.683 174.600 -0.128 0.000 0.635 440 S CA -0.706 57.434 58.200 -0.099 0.000 0.799 440 S CB 0.252 63.411 63.200 -0.068 0.000 1.394 440 S HN 0.474 nan 8.310 nan 0.000 0.467 441 R N 2.308 122.693 120.500 -0.191 0.000 2.774 441 R HA 0.531 4.871 4.340 -0.001 0.000 0.272 441 R C -0.495 175.641 176.300 -0.273 0.000 1.000 441 R CA -1.150 54.834 56.100 -0.193 0.000 0.906 441 R CB 1.145 31.322 30.300 -0.204 0.000 1.227 441 R HN 0.664 nan 8.270 nan 0.000 0.468 442 R N 2.962 123.368 120.500 -0.157 0.000 2.449 442 R HA 0.172 4.511 4.340 -0.001 0.000 0.296 442 R C -0.666 175.607 176.300 -0.045 0.000 1.047 442 R CA -0.239 55.790 56.100 -0.119 0.000 1.018 442 R CB 0.331 30.616 30.300 -0.024 0.000 0.962 442 R HN 0.491 nan 8.270 nan 0.000 0.428 443 H N 3.301 122.441 119.070 0.117 0.000 2.707 443 H HA 0.136 4.692 4.556 -0.001 0.000 0.359 443 H C 0.276 175.679 175.328 0.126 0.000 1.113 443 H CA -0.247 55.908 56.048 0.178 0.000 1.422 443 H CB 0.947 30.787 29.762 0.130 0.000 1.443 443 H HN 0.419 nan 8.280 nan 0.000 0.591 444 L N 2.027 123.379 121.223 0.214 0.000 2.292 444 L HA 0.489 4.829 4.340 -0.001 0.000 0.284 444 L C 0.995 177.933 176.870 0.113 0.000 1.065 444 L CA -0.117 54.709 54.840 -0.024 0.000 0.806 444 L CB 1.275 43.127 42.059 -0.346 0.000 1.175 444 L HN 0.724 nan 8.230 nan 0.000 0.431 445 G N 1.671 110.515 108.800 0.074 0.000 2.495 445 G HA2 0.503 4.462 3.960 -0.001 0.000 0.294 445 G HA3 0.503 4.462 3.960 -0.001 0.000 0.294 445 G C -2.386 172.640 174.900 0.211 0.000 1.397 445 G CA -0.216 45.070 45.100 0.310 0.000 0.790 445 G HN 0.497 nan 8.290 nan 0.000 0.486 446 D N -1.906 118.640 120.400 0.244 0.000 2.742 446 D HA 0.701 5.341 4.640 -0.001 0.000 0.262 446 D C -0.475 175.876 176.300 0.086 0.000 1.240 446 D CA 0.590 54.688 54.000 0.163 0.000 0.752 446 D CB 1.589 42.520 40.800 0.220 0.000 1.290 446 D HN 1.083 nan 8.370 nan 0.000 0.420 447 A N 0.223 123.073 122.820 0.049 0.000 2.530 447 A HA 0.915 5.235 4.320 -0.001 0.000 0.288 447 A C -1.711 175.901 177.584 0.046 0.000 1.172 447 A CA -0.662 51.313 52.037 -0.102 0.000 0.733 447 A CB 1.147 20.077 19.000 -0.117 0.000 1.320 447 A HN 0.849 nan 8.150 nan 0.000 0.419 448 F N -1.307 118.682 119.950 0.065 0.000 2.623 448 F HA 0.563 5.089 4.527 -0.000 0.000 0.323 448 F C -0.761 175.056 175.800 0.028 0.000 1.158 448 F CA -1.048 56.997 58.000 0.076 0.000 1.030 448 F CB 1.193 40.280 39.000 0.144 0.000 1.280 448 F HN 0.549 nan 8.300 nan 0.000 0.474 449 K N 4.983 125.521 120.400 0.231 0.000 2.315 449 K HA 0.390 4.710 4.320 -0.001 0.000 0.291 449 K C -2.417 174.229 176.600 0.077 0.000 1.074 449 K CA -1.420 54.916 56.287 0.082 0.000 0.936 449 K CB 0.419 32.928 32.500 0.015 0.000 1.049 449 K HN 0.400 nan 8.250 nan 0.000 0.471 450 P HA -0.158 nan 4.420 nan 0.000 0.261 450 P C -1.042 176.140 177.300 -0.197 0.000 1.158 450 P CA 0.347 63.143 63.100 -0.506 0.000 0.758 450 P CB 0.376 31.188 31.700 -1.481 0.000 0.763 451 D N 5.477 125.957 120.400 0.134 0.000 2.365 451 D HA 0.080 4.720 4.640 -0.001 0.000 0.237 451 D C -1.103 175.359 176.300 0.268 0.000 1.190 451 D CA -2.204 51.909 54.000 0.188 0.000 0.867 451 D CB 0.462 41.390 40.800 0.214 0.000 1.050 451 D HN 0.159 nan 8.370 nan 0.000 0.491 452 P HA -0.286 nan 4.420 nan 0.000 0.220 452 P C 0.561 177.994 177.300 0.222 0.000 1.155 452 P CA 1.445 64.647 63.100 0.171 0.000 0.880 452 P CB 0.205 31.964 31.700 0.097 0.000 0.790 453 N N 0.114 118.916 118.700 0.169 0.000 2.069 453 N HA -0.108 4.631 4.740 -0.001 0.000 0.191 453 N C 0.941 176.532 175.510 0.136 0.000 1.031 453 N CA 0.823 53.951 53.050 0.129 0.000 0.852 453 N CB -1.323 37.218 38.487 0.090 0.000 1.018 453 N HN 0.172 nan 8.380 nan 0.000 0.423 454 S N 0.320 116.127 115.700 0.179 0.000 2.953 454 S HA -0.108 4.361 4.470 -0.001 0.000 0.348 454 S C 1.166 175.773 174.600 0.012 0.000 1.215 454 S CA 0.210 58.458 58.200 0.080 0.000 1.019 454 S CB 0.118 63.369 63.200 0.086 0.000 0.726 454 S HN 0.444 nan 8.310 nan 0.000 0.503 455 S N 3.516 119.176 115.700 -0.066 0.000 2.603 455 S HA 0.018 4.488 4.470 -0.001 0.000 0.229 455 S C 1.528 176.032 174.600 -0.160 0.000 0.972 455 S CA 0.562 58.713 58.200 -0.081 0.000 0.935 455 S CB -0.051 63.099 63.200 -0.083 0.000 0.769 455 S HN 0.600 nan 8.310 nan 0.000 0.536 456 S N 0.674 116.190 115.700 -0.307 0.000 2.478 456 S HA 0.309 4.779 4.470 -0.001 0.000 0.222 456 S C 0.352 174.681 174.600 -0.451 0.000 1.008 456 S CA 0.181 58.082 58.200 -0.499 0.000 0.928 456 S CB -0.209 62.518 63.200 -0.789 0.000 0.781 456 S HN 0.632 nan 8.310 nan 0.000 0.518 457 F N 1.823 121.852 119.950 0.132 0.000 2.653 457 F HA 0.397 4.924 4.527 -0.001 0.000 0.304 457 F C 0.714 176.698 175.800 0.305 0.000 1.092 457 F CA -0.678 57.503 58.000 0.302 0.000 1.279 457 F CB -0.103 39.109 39.000 0.353 0.000 1.044 457 F HN -0.171 nan 8.300 nan 0.000 0.564 458 K N 1.080 121.595 120.400 0.192 0.000 2.126 458 K HA 0.135 4.455 4.320 -0.001 0.000 0.257 458 K C 0.468 176.896 176.600 -0.287 0.000 1.007 458 K CA -0.781 55.535 56.287 0.049 0.000 0.928 458 K CB 0.967 33.448 32.500 -0.031 0.000 1.013 458 K HN -0.081 nan 8.250 nan 0.000 0.473 459 K N 3.232 123.257 120.400 -0.624 0.000 2.402 459 K HA 0.015 4.335 4.320 -0.001 0.000 0.279 459 K C -2.293 173.845 176.600 -0.770 0.000 1.082 459 K CA -1.130 54.288 56.287 -1.449 0.000 1.080 459 K CB -0.005 31.728 32.500 -1.278 0.000 0.899 459 K HN 0.172 nan 8.250 nan 0.000 0.469 460 P HA -0.137 nan 4.420 nan 0.000 0.266 460 P C -0.374 176.775 177.300 -0.253 0.000 1.162 460 P CA 0.445 63.346 63.100 -0.331 0.000 0.758 460 P CB 0.625 32.195 31.700 -0.217 0.000 0.774 461 T N -0.157 114.289 114.554 -0.180 0.000 3.028 461 T HA 0.242 4.592 4.350 -0.001 0.000 0.250 461 T C 0.741 175.376 174.700 -0.108 0.000 0.979 461 T CA 0.520 62.538 62.100 -0.137 0.000 1.004 461 T CB 0.291 69.086 68.868 -0.122 0.000 1.120 461 T HN 0.528 nan 8.240 nan 0.000 0.482 462 G N 0.425 109.158 108.800 -0.111 0.000 2.705 462 G HA2 0.471 4.430 3.960 -0.001 0.000 0.299 462 G HA3 0.471 4.430 3.960 -0.001 0.000 0.299 462 G C 0.126 174.966 174.900 -0.101 0.000 1.315 462 G CA -0.438 44.604 45.100 -0.096 0.000 1.045 462 G HN 0.187 nan 8.290 nan 0.000 0.517 463 E N -1.073 119.069 120.200 -0.097 0.000 2.267 463 E HA -0.036 4.314 4.350 -0.001 0.000 0.197 463 E C 0.606 177.130 176.600 -0.127 0.000 0.998 463 E CA 0.993 57.331 56.400 -0.104 0.000 0.830 463 E CB -0.017 29.617 29.700 -0.109 0.000 0.751 463 E HN 0.270 nan 8.360 nan 0.000 0.491 464 M N -0.875 118.642 119.600 -0.137 0.000 2.569 464 M HA 0.262 4.741 4.480 -0.001 0.000 0.279 464 M C -0.926 175.283 176.300 -0.151 0.000 1.253 464 M CA -0.482 54.724 55.300 -0.157 0.000 0.867 464 M CB 2.640 35.128 32.600 -0.187 0.000 1.727 464 M HN -0.122 nan 8.290 nan 0.000 0.467 465 N N 0.435 119.030 118.700 -0.175 0.000 2.538 465 N HA 0.508 5.248 4.740 -0.001 0.000 0.292 465 N C -0.919 174.478 175.510 -0.189 0.000 1.262 465 N CA -0.979 51.960 53.050 -0.185 0.000 0.976 465 N CB 0.942 39.302 38.487 -0.211 0.000 1.161 465 N HN 0.356 nan 8.380 nan 0.000 0.598 466 I N 1.558 122.006 120.570 -0.204 0.000 2.648 466 I HA 0.027 4.196 4.170 -0.001 0.000 0.284 466 I C 1.176 177.146 176.117 -0.245 0.000 1.153 466 I CA 0.090 61.270 61.300 -0.201 0.000 1.426 466 I CB -0.006 37.871 38.000 -0.205 0.000 1.381 466 I HN 0.580 nan 8.210 nan 0.000 0.571 467 A N 5.200 127.901 122.820 -0.198 0.000 2.339 467 A HA 0.290 4.610 4.320 -0.001 0.000 0.272 467 A C 0.569 178.048 177.584 -0.174 0.000 1.182 467 A CA 0.050 51.990 52.037 -0.161 0.000 0.819 467 A CB 0.225 19.156 19.000 -0.115 0.000 1.115 467 A HN 0.722 nan 8.150 nan 0.000 0.512 468 S N -1.205 114.514 115.700 0.032 0.000 2.612 468 S HA 0.505 4.974 4.470 -0.001 0.000 0.167 468 S C -0.147 174.708 174.600 0.425 0.000 0.961 468 S CA 0.141 58.392 58.200 0.085 0.000 1.085 468 S CB -0.452 62.739 63.200 -0.015 0.000 1.477 468 S HN 1.718 nan 8.310 nan 0.000 0.413 469 G N 0.979 110.172 108.800 0.654 0.000 3.247 469 G HA2 0.587 4.547 3.960 -0.001 0.000 0.226 469 G HA3 0.587 4.547 3.960 -0.001 0.000 0.226 469 G C -0.951 174.268 174.900 0.531 0.000 1.220 469 G CA -0.449 45.097 45.100 0.742 0.000 0.875 469 G HN 0.753 nan 8.290 nan 0.000 0.606 470 C N 0.584 120.035 119.300 0.251 0.000 2.335 470 C HA 0.432 4.892 4.460 -0.001 0.000 0.318 470 C C -1.695 173.345 174.990 0.084 0.000 1.150 470 C CA -1.079 58.081 59.018 0.236 0.000 1.466 470 C CB 1.382 29.311 27.740 0.315 0.000 2.024 470 C HN 0.467 nan 8.230 nan 0.000 0.429 471 P HA -0.080 nan 4.420 nan 0.000 0.226 471 P C 0.645 177.967 177.300 0.038 0.000 1.146 471 P CA 1.300 64.508 63.100 0.181 0.000 0.773 471 P CB 0.056 31.917 31.700 0.269 0.000 0.772 472 V N -5.622 114.321 119.914 0.048 0.000 2.468 472 V HA 0.326 4.445 4.120 -0.001 0.000 0.256 472 V C 0.630 176.828 176.094 0.174 0.000 0.998 472 V CA -0.640 61.658 62.300 -0.002 0.000 1.114 472 V CB -0.673 31.057 31.823 -0.155 0.000 1.378 472 V HN -0.116 nan 8.190 nan 0.000 0.573 473 F N 2.864 122.846 119.950 0.053 0.000 2.037 473 F HA 0.320 4.847 4.527 -0.001 0.000 0.291 473 F C 0.842 176.662 175.800 0.034 0.000 1.137 473 F CA 1.560 59.576 58.000 0.025 0.000 1.178 473 F CB 0.542 39.519 39.000 -0.038 0.000 0.995 473 F HN 0.226 nan 8.300 nan 0.000 0.472 474 V N 0.879 120.802 119.914 0.016 0.000 2.531 474 V HA 0.618 4.737 4.120 -0.001 0.000 0.301 474 V C -0.241 175.790 176.094 -0.105 0.000 1.034 474 V CA -1.201 61.004 62.300 -0.159 0.000 0.865 474 V CB 0.768 32.471 31.823 -0.201 0.000 0.995 474 V HN 0.430 nan 8.190 nan 0.000 0.424 475 A N 3.413 126.090 122.820 -0.238 0.000 2.540 475 A HA 0.135 4.455 4.320 -0.001 0.000 0.239 475 A C 1.073 178.494 177.584 -0.273 0.000 1.061 475 A CA 0.164 51.901 52.037 -0.500 0.000 0.758 475 A CB 0.048 18.841 19.000 -0.345 0.000 0.991 475 A HN 0.941 nan 8.150 nan 0.000 0.502 476 Q N 0.810 120.454 119.800 -0.260 0.000 2.515 476 Q HA -0.158 4.182 4.340 -0.001 0.000 0.215 476 Q C 1.701 177.675 176.000 -0.044 0.000 0.983 476 Q CA 1.726 57.486 55.803 -0.071 0.000 0.905 476 Q CB -0.281 28.444 28.738 -0.022 0.000 0.961 476 Q HN 1.056 nan 8.270 nan 0.000 0.503 477 T N -3.998 110.508 114.554 -0.081 0.000 3.004 477 T HA 0.025 4.374 4.350 -0.001 0.000 0.243 477 T C 1.814 176.504 174.700 -0.016 0.000 1.020 477 T CA 0.335 62.409 62.100 -0.043 0.000 1.145 477 T CB -0.409 68.430 68.868 -0.048 0.000 0.876 477 T HN 0.023 nan 8.240 nan 0.000 0.449 478 V N 1.647 121.539 119.914 -0.036 0.000 3.186 478 V HA 0.034 4.154 4.120 -0.001 0.000 0.270 478 V C 2.156 178.302 176.094 0.086 0.000 1.149 478 V CA 1.185 63.493 62.300 0.014 0.000 1.160 478 V CB -0.950 30.840 31.823 -0.054 0.000 0.758 478 V HN 0.380 nan 8.190 nan 0.000 0.516 479 L N -0.058 121.190 121.223 0.043 0.000 2.379 479 L HA 0.215 4.554 4.340 -0.001 0.000 0.190 479 L C 2.068 179.013 176.870 0.125 0.000 1.111 479 L CA 1.304 56.204 54.840 0.100 0.000 0.820 479 L CB -0.243 41.850 42.059 0.056 0.000 1.046 479 L HN 0.171 nan 8.230 nan 0.000 0.485 480 E N -0.249 119.961 120.200 0.017 0.000 2.526 480 E HA -0.054 4.296 4.350 -0.001 0.000 0.198 480 E C 0.561 177.126 176.600 -0.057 0.000 1.091 480 E CA 0.580 56.924 56.400 -0.094 0.000 0.880 480 E CB -0.042 29.588 29.700 -0.116 0.000 0.873 480 E HN 0.590 nan 8.360 nan 0.000 0.527 481 N N -0.682 118.020 118.700 0.002 0.000 2.474 481 N HA 0.052 4.791 4.740 -0.001 0.000 0.224 481 N C 0.759 176.268 175.510 -0.001 0.000 1.092 481 N CA 0.389 53.434 53.050 -0.008 0.000 0.844 481 N CB 0.564 39.047 38.487 -0.005 0.000 1.381 481 N HN 0.069 nan 8.380 nan 0.000 0.458 482 G N -0.032 108.803 108.800 0.058 0.000 2.570 482 G HA2 0.144 4.103 3.960 -0.001 0.000 0.276 482 G HA3 0.144 4.103 3.960 -0.001 0.000 0.276 482 G C 0.484 175.300 174.900 -0.140 0.000 1.346 482 G CA 0.050 45.138 45.100 -0.020 0.000 1.034 482 G HN 0.222 nan 8.290 nan 0.000 0.512 483 T N -2.280 112.067 114.554 -0.346 0.000 3.500 483 T HA 0.095 4.445 4.350 -0.001 0.000 0.244 483 T C 0.376 174.861 174.700 -0.358 0.000 0.962 483 T CA 0.097 62.013 62.100 -0.307 0.000 0.932 483 T CB -0.559 68.144 68.868 -0.275 0.000 1.096 483 T HN 0.376 nan 8.240 nan 0.000 0.617 484 Y N 1.033 121.340 120.300 0.013 0.000 2.495 484 Y HA 0.539 5.088 4.550 -0.001 0.000 0.293 484 Y C 0.614 176.531 175.900 0.029 0.000 1.186 484 Y CA -1.282 56.848 58.100 0.049 0.000 1.266 484 Y CB -0.208 38.287 38.460 0.059 0.000 1.101 484 Y HN 0.387 nan 8.280 nan 0.000 0.517 485 I N 0.459 121.062 120.570 0.054 0.000 2.680 485 I HA 0.300 4.470 4.170 -0.001 0.000 0.291 485 I C -1.092 175.017 176.117 -0.014 0.000 1.244 485 I CA -0.908 60.393 61.300 0.001 0.000 1.042 485 I CB 2.600 40.525 38.000 -0.124 0.000 1.277 485 I HN -0.144 nan 8.210 nan 0.000 0.423 486 K N 4.044 124.448 120.400 0.008 0.000 2.525 486 K HA 0.361 4.681 4.320 -0.001 0.000 0.254 486 K C -1.321 175.285 176.600 0.009 0.000 0.934 486 K CA -0.947 55.346 56.287 0.010 0.000 0.802 486 K CB 2.126 34.651 32.500 0.042 0.000 1.295 486 K HN 0.616 nan 8.250 nan 0.000 0.433 487 D N 1.696 122.095 120.400 -0.001 0.000 2.686 487 D HA -0.201 4.439 4.640 -0.001 0.000 0.235 487 D C -0.534 175.760 176.300 -0.010 0.000 1.160 487 D CA 1.204 55.204 54.000 -0.000 0.000 0.645 487 D CB -1.019 39.791 40.800 0.016 0.000 1.039 487 D HN 0.785 nan 8.370 nan 0.000 0.423 488 D N -0.942 119.444 120.400 -0.023 0.000 2.686 488 D HA -0.223 4.417 4.640 -0.001 0.000 0.235 488 D C -0.593 175.699 176.300 -0.015 0.000 1.160 488 D CA 1.787 55.775 54.000 -0.020 0.000 0.645 488 D CB -0.706 40.090 40.800 -0.005 0.000 1.039 488 D HN 0.642 nan 8.370 nan 0.000 0.423 489 T N -1.767 112.766 114.554 -0.035 0.000 2.952 489 T HA 0.658 5.007 4.350 -0.001 0.000 0.305 489 T C 0.268 174.886 174.700 -0.137 0.000 1.064 489 T CA -0.958 61.074 62.100 -0.113 0.000 1.008 489 T CB 1.619 70.387 68.868 -0.168 0.000 1.078 489 T HN 0.339 nan 8.240 nan 0.000 0.459 490 I N -0.646 119.783 120.570 -0.235 0.000 2.797 490 I HA 0.896 5.066 4.170 -0.001 0.000 0.307 490 I C -1.484 174.367 176.117 -0.443 0.000 1.033 490 I CA -1.665 59.534 61.300 -0.167 0.000 1.071 490 I CB 1.910 39.897 38.000 -0.022 0.000 1.255 490 I HN 0.585 nan 8.210 nan 0.000 0.445 491 F N 3.763 123.732 119.950 0.031 0.000 2.536 491 F HA 0.649 5.176 4.527 -0.001 0.000 0.322 491 F C -0.382 175.432 175.800 0.023 0.000 1.144 491 F CA -0.399 57.611 58.000 0.018 0.000 0.924 491 F CB 1.992 41.015 39.000 0.038 0.000 1.181 491 F HN 0.278 nan 8.300 nan 0.000 0.438 492 I N 3.347 124.020 120.570 0.171 0.000 2.740 492 I HA 0.484 4.654 4.170 -0.001 0.000 0.303 492 I C -0.818 175.356 176.117 0.095 0.000 1.044 492 I CA -0.821 60.542 61.300 0.105 0.000 1.064 492 I CB 2.330 40.359 38.000 0.049 0.000 1.249 492 I HN 0.410 nan 8.210 nan 0.000 0.433 493 K N 4.845 125.249 120.400 0.005 0.000 2.652 493 K HA 0.507 4.826 4.320 -0.001 0.000 0.249 493 K C -1.877 174.637 176.600 -0.144 0.000 0.986 493 K CA -0.413 55.829 56.287 -0.075 0.000 0.867 493 K CB 1.815 34.266 32.500 -0.082 0.000 1.201 493 K HN 0.402 nan 8.250 nan 0.000 0.450 494 V N 4.873 124.635 119.914 -0.252 0.000 2.863 494 V HA 0.547 4.667 4.120 -0.001 0.000 0.307 494 V C 0.228 176.166 176.094 -0.260 0.000 1.061 494 V CA -0.635 61.499 62.300 -0.277 0.000 1.024 494 V CB 1.478 33.090 31.823 -0.351 0.000 1.049 494 V HN 0.675 nan 8.190 nan 0.000 0.471 495 I N 2.200 122.675 120.570 -0.158 0.000 2.563 495 I HA 0.259 4.429 4.170 -0.001 0.000 0.285 495 I C -0.972 175.119 176.117 -0.043 0.000 1.123 495 I CA -0.444 60.816 61.300 -0.067 0.000 1.059 495 I CB 2.105 40.059 38.000 -0.078 0.000 1.229 495 I HN 0.259 nan 8.210 nan 0.000 0.442 496 V N 4.495 124.459 119.914 0.084 0.000 2.385 496 V HA 0.074 4.193 4.120 -0.001 0.000 0.269 496 V C 0.168 176.270 176.094 0.014 0.000 1.043 496 V CA -0.328 61.990 62.300 0.031 0.000 0.906 496 V CB 1.355 33.219 31.823 0.068 0.000 0.995 496 V HN 0.696 nan 8.190 nan 0.000 0.467 497 D N 3.916 124.292 120.400 -0.041 0.000 2.357 497 D HA 0.030 4.670 4.640 -0.001 0.000 0.265 497 D C 1.330 177.607 176.300 -0.039 0.000 1.334 497 D CA 0.497 54.469 54.000 -0.047 0.000 0.984 497 D CB 0.822 41.574 40.800 -0.080 0.000 1.077 497 D HN 0.722 nan 8.370 nan 0.000 0.514 498 T N -0.182 114.372 114.554 -0.001 0.000 3.069 498 T HA 0.020 4.369 4.350 -0.001 0.000 0.252 498 T C 1.779 176.481 174.700 0.004 0.000 1.053 498 T CA 0.241 62.352 62.100 0.017 0.000 0.964 498 T CB 0.115 69.017 68.868 0.058 0.000 1.005 498 T HN 0.223 nan 8.240 nan 0.000 0.532 499 S N 2.127 117.822 115.700 -0.008 0.000 2.456 499 S HA -0.169 4.301 4.470 -0.001 0.000 0.232 499 S C 0.516 175.108 174.600 -0.013 0.000 1.046 499 S CA 1.393 59.588 58.200 -0.009 0.000 1.175 499 S CB -1.041 62.150 63.200 -0.016 0.000 1.129 499 S HN 0.564 nan 8.310 nan 0.000 0.420 500 D N 2.612 122.996 120.400 -0.027 0.000 2.357 500 D HA 0.334 4.974 4.640 -0.001 0.000 0.265 500 D C -0.267 176.015 176.300 -0.030 0.000 1.334 500 D CA 0.536 54.519 54.000 -0.029 0.000 0.984 500 D CB 0.204 40.980 40.800 -0.039 0.000 1.077 500 D HN 0.294 nan 8.370 nan 0.000 0.514 501 L N 3.742 124.956 121.223 -0.016 0.000 4.934 501 L HA 0.056 4.396 4.340 -0.001 0.000 0.234 501 L C -2.542 174.330 176.870 0.003 0.000 1.125 501 L CA -0.651 54.183 54.840 -0.009 0.000 1.318 501 L CB -0.068 41.987 42.059 -0.006 0.000 1.793 501 L HN 0.136 nan 8.230 nan 0.000 0.646 502 P HA 0.087 nan 4.420 nan 0.000 0.270 502 P C -0.829 176.480 177.300 0.014 0.000 1.181 502 P CA 0.704 63.808 63.100 0.007 0.000 0.767 502 P CB 0.421 32.123 31.700 0.004 0.000 0.799 503 D N 1.423 121.835 120.400 0.020 0.000 2.855 503 D HA 0.303 4.943 4.640 -0.001 0.000 0.241 503 D C -2.043 174.276 176.300 0.031 0.000 1.277 503 D CA -1.186 52.832 54.000 0.030 0.000 0.918 503 D CB 0.994 41.817 40.800 0.038 0.000 1.462 503 D HN 0.156 nan 8.370 nan 0.000 0.559 504 P HA 0.000 nan 4.420 nan 0.000 0.216 504 P CA 0.000 63.118 63.100 0.029 0.000 0.800 504 P CB 0.000 31.714 31.700 0.023 0.000 0.726