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 2hhc_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKERFVISRR RTGFGDCLWS LASAWSYAQR TGRTLVIDWR GSCYVEQPFS DATA SEQUENCE NAFPAFFEPV EDIAGVPVIC DDRVNQLSFP GPFFPRWWNR PSIDCINRPD DATA SEQUENCE EQIFRERDEL TELFQAREDS EANTIVCDAC LMWRCSEEAE RLIFRNIKLR DATA SEQUENCE SEIRARIDAL YEEHFSGHSI IGVHVRHXXX XXXXXXXXXW ADSELALHQV DATA SEQUENCE CMAIRKAKAL SYPKPVKVFL CTDSAQVLDQ VSGLFPDVFA VPKXXXXXXX DATA SEQUENCE XXXXSAEMGI EGGASALIDM YLLARCATVI RFPPTSAFTR YARLLVPRII DATA SEQUENCE EFDXXNPGHL TMIDNP 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.690 174.700 -0.017 0.000 1.109 2 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 2 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 3 K N 1.124 121.514 120.400 -0.016 0.000 2.267 3 K HA 0.555 4.874 4.320 -0.003 0.000 0.246 3 K C -0.280 176.302 176.600 -0.030 0.000 0.954 3 K CA -0.997 55.289 56.287 -0.001 0.000 0.824 3 K CB 2.477 34.992 32.500 0.025 0.000 1.167 3 K HN 0.640 nan 8.250 nan 0.000 0.431 4 E N 1.840 122.023 120.200 -0.028 0.000 2.373 4 E HA 0.056 4.405 4.350 -0.003 0.000 0.267 4 E C -0.748 175.718 176.600 -0.223 0.000 1.032 4 E CA 0.074 56.365 56.400 -0.181 0.000 0.889 4 E CB 0.709 30.292 29.700 -0.195 0.000 0.984 4 E HN 0.286 nan 8.360 nan 0.000 0.425 5 R N 2.465 122.700 120.500 -0.441 0.000 2.854 5 R HA 0.550 4.888 4.340 -0.003 0.000 0.271 5 R C -1.211 174.759 176.300 -0.549 0.000 0.994 5 R CA -0.705 55.236 56.100 -0.265 0.000 0.945 5 R CB 1.310 31.542 30.300 -0.113 0.000 1.194 5 R HN 0.362 nan 8.270 nan 0.000 0.476 6 F N -0.335 119.611 119.950 -0.008 0.000 2.613 6 F HA 0.531 5.057 4.527 -0.003 0.000 0.314 6 F C -0.652 175.123 175.800 -0.042 0.000 1.075 6 F CA -0.985 56.982 58.000 -0.055 0.000 0.945 6 F CB 2.005 40.938 39.000 -0.111 0.000 1.310 6 F HN 0.001 nan 8.300 nan 0.000 0.467 7 V N 3.440 123.422 119.914 0.115 0.000 2.483 7 V HA 0.459 4.577 4.120 -0.003 0.000 0.297 7 V C -0.379 175.707 176.094 -0.014 0.000 1.027 7 V CA -0.690 61.659 62.300 0.081 0.000 0.855 7 V CB 1.769 33.651 31.823 0.099 0.000 0.995 7 V HN 0.529 nan 8.190 nan 0.000 0.424 8 I N 3.243 123.772 120.570 -0.068 0.000 2.321 8 I HA 0.359 4.527 4.170 -0.003 0.000 0.291 8 I C 0.392 176.476 176.117 -0.055 0.000 0.998 8 I CA -0.073 61.138 61.300 -0.147 0.000 1.227 8 I CB 1.776 39.625 38.000 -0.253 0.000 1.368 8 I HN 0.573 nan 8.210 nan 0.000 0.466 9 S N 7.317 123.011 115.700 -0.009 0.000 2.404 9 S HA 0.416 4.884 4.470 -0.003 0.000 0.309 9 S C -0.222 174.468 174.600 0.151 0.000 1.076 9 S CA -0.653 57.597 58.200 0.083 0.000 1.095 9 S CB -0.010 63.258 63.200 0.113 0.000 0.972 9 S HN 0.496 nan 8.310 nan 0.000 0.484 10 R N 2.929 123.508 120.500 0.132 0.000 2.338 10 R HA 0.632 4.970 4.340 -0.003 0.000 0.317 10 R C -0.602 175.792 176.300 0.157 0.000 0.968 10 R CA -0.787 55.415 56.100 0.171 0.000 0.849 10 R CB 1.412 31.766 30.300 0.090 0.000 1.128 10 R HN 0.494 nan 8.270 nan 0.000 0.448 11 R N 1.007 121.595 120.500 0.147 0.000 2.604 11 R HA 0.259 4.597 4.340 -0.003 0.000 0.261 11 R C -0.669 175.518 176.300 -0.188 0.000 1.080 11 R CA -0.511 55.573 56.100 -0.027 0.000 0.917 11 R CB 1.265 31.541 30.300 -0.040 0.000 1.252 11 R HN 0.593 nan 8.270 nan 0.000 0.456 12 R N 0.551 120.945 120.500 -0.177 0.000 2.549 12 R HA 0.186 4.524 4.340 -0.003 0.000 0.399 12 R C -0.012 176.128 176.300 -0.266 0.000 0.964 12 R CA 0.336 56.319 56.100 -0.194 0.000 1.173 12 R CB 1.304 31.556 30.300 -0.080 0.000 1.535 12 R HN 0.797 nan 8.270 nan 0.000 0.551 13 T N -2.551 111.839 114.554 -0.275 0.000 2.923 13 T HA 0.499 4.848 4.350 -0.003 0.000 0.282 13 T C 1.030 175.536 174.700 -0.324 0.000 1.137 13 T CA -0.402 61.546 62.100 -0.252 0.000 0.958 13 T CB 0.315 69.103 68.868 -0.134 0.000 1.961 13 T HN 0.075 nan 8.240 nan 0.000 0.586 14 G N -0.612 108.080 108.800 -0.180 0.000 2.594 14 G HA2 0.393 4.351 3.960 -0.003 0.000 0.243 14 G HA3 0.393 4.351 3.960 -0.003 0.000 0.243 14 G C 0.006 174.841 174.900 -0.108 0.000 1.229 14 G CA -0.624 44.413 45.100 -0.105 0.000 0.843 14 G HN 0.505 nan 8.290 nan 0.000 0.578 15 F N 1.348 121.348 119.950 0.083 0.000 2.216 15 F HA 0.005 4.530 4.527 -0.003 0.000 0.300 15 F C 2.750 178.589 175.800 0.064 0.000 1.085 15 F CA 1.295 59.296 58.000 0.003 0.000 1.326 15 F CB -0.523 38.493 39.000 0.026 0.000 1.027 15 F HN 0.513 nan 8.300 nan 0.000 0.497 16 G N -0.482 108.475 108.800 0.262 0.000 2.446 16 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.217 16 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.217 16 G C 1.518 176.586 174.900 0.279 0.000 1.168 16 G CA 1.235 46.491 45.100 0.260 0.000 0.771 16 G HN 0.316 nan 8.290 nan 0.000 0.551 17 D N 0.055 120.576 120.400 0.201 0.000 2.097 17 D HA -0.105 4.534 4.640 -0.003 0.000 0.195 17 D C 2.556 178.929 176.300 0.123 0.000 0.989 17 D CA 1.124 55.211 54.000 0.144 0.000 0.827 17 D CB -0.711 40.125 40.800 0.060 0.000 0.966 17 D HN 0.256 nan 8.370 nan 0.000 0.456 18 C N 0.220 119.542 119.300 0.036 0.000 2.398 18 C HA -0.105 4.353 4.460 -0.003 0.000 0.276 18 C C 3.003 178.122 174.990 0.214 0.000 1.222 18 C CA 0.493 59.509 59.018 -0.002 0.000 1.746 18 C CB -1.237 26.259 27.740 -0.405 0.000 2.039 18 C HN 0.418 nan 8.230 nan 0.000 0.470 19 L N -1.104 120.248 121.223 0.215 0.000 2.156 19 L HA -0.111 4.227 4.340 -0.003 0.000 0.208 19 L C 2.605 179.542 176.870 0.112 0.000 1.095 19 L CA 1.074 55.978 54.840 0.107 0.000 0.770 19 L CB -0.571 41.399 42.059 -0.148 0.000 0.914 19 L HN 0.546 nan 8.230 nan 0.000 0.439 20 W N 0.933 122.235 121.300 0.004 0.000 2.407 20 W HA -0.117 4.541 4.660 -0.002 0.000 0.305 20 W C 2.646 179.184 176.519 0.031 0.000 1.196 20 W CA 1.390 58.733 57.345 -0.004 0.000 1.311 20 W CB -0.507 28.928 29.460 -0.041 0.000 1.135 20 W HN 0.041 nan 8.180 nan 0.000 0.514 21 S N 0.953 116.825 115.700 0.287 0.000 2.382 21 S HA -0.213 4.255 4.470 -0.003 0.000 0.228 21 S C 1.750 176.482 174.600 0.221 0.000 1.027 21 S CA 1.382 59.700 58.200 0.196 0.000 0.991 21 S CB -0.757 62.524 63.200 0.136 0.000 0.823 21 S HN 0.216 nan 8.310 nan 0.000 0.469 22 L N 2.104 123.463 121.223 0.227 0.000 2.017 22 L HA -0.028 4.310 4.340 -0.003 0.000 0.208 22 L C 2.374 179.350 176.870 0.176 0.000 1.073 22 L CA 1.919 56.872 54.840 0.188 0.000 0.745 22 L CB -1.128 41.024 42.059 0.156 0.000 0.894 22 L HN 0.245 nan 8.230 nan 0.000 0.432 23 A N -1.472 121.444 122.820 0.161 0.000 1.940 23 A HA -0.220 4.098 4.320 -0.003 0.000 0.219 23 A C 2.388 180.137 177.584 0.276 0.000 1.176 23 A CA 2.135 54.281 52.037 0.182 0.000 0.631 23 A CB -0.973 18.099 19.000 0.120 0.000 0.814 23 A HN 0.557 nan 8.150 nan 0.000 0.446 24 S N -0.188 115.663 115.700 0.251 0.000 2.356 24 S HA -0.026 4.442 4.470 -0.003 0.000 0.223 24 S C 2.346 176.963 174.600 0.029 0.000 1.032 24 S CA 1.192 59.497 58.200 0.174 0.000 1.005 24 S CB -0.526 62.832 63.200 0.263 0.000 0.867 24 S HN 0.820 nan 8.310 nan 0.000 0.449 25 A N 0.627 123.523 122.820 0.127 0.000 1.902 25 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 25 A C 1.850 179.456 177.584 0.038 0.000 1.181 25 A CA 1.589 53.680 52.037 0.091 0.000 0.623 25 A CB -1.168 17.912 19.000 0.134 0.000 0.818 25 A HN 0.726 nan 8.150 nan 0.000 0.443 26 W N 0.781 122.052 121.300 -0.048 0.000 2.335 26 W HA -0.210 4.448 4.660 -0.003 0.000 0.311 26 W C 2.653 179.119 176.519 -0.088 0.000 1.213 26 W CA 2.266 59.568 57.345 -0.072 0.000 1.274 26 W CB -0.379 29.036 29.460 -0.074 0.000 1.148 26 W HN 0.285 nan 8.180 nan 0.000 0.498 27 S N -1.089 114.568 115.700 -0.072 0.000 2.368 27 S HA -0.297 4.171 4.470 -0.003 0.000 0.225 27 S C 1.874 176.216 174.600 -0.430 0.000 1.030 27 S CA 1.535 59.557 58.200 -0.297 0.000 0.999 27 S CB -0.993 62.223 63.200 0.027 0.000 0.844 27 S HN 0.454 nan 8.310 nan 0.000 0.459 28 Y N 1.896 121.876 120.300 -0.534 0.000 2.242 28 Y HA 0.122 4.671 4.550 -0.003 0.000 0.291 28 Y C 2.437 178.109 175.900 -0.380 0.000 1.137 28 Y CA 0.910 58.704 58.100 -0.510 0.000 1.181 28 Y CB -0.866 37.189 38.460 -0.675 0.000 0.989 28 Y HN 0.326 nan 8.280 nan 0.000 0.527 29 A N -0.002 122.605 122.820 -0.355 0.000 1.908 29 A HA -0.243 4.075 4.320 -0.003 0.000 0.218 29 A C 2.243 179.513 177.584 -0.523 0.000 1.181 29 A CA 1.858 53.660 52.037 -0.391 0.000 0.627 29 A CB -0.778 18.032 19.000 -0.318 0.000 0.818 29 A HN 0.529 nan 8.150 nan 0.000 0.445 30 Q N 0.027 119.385 119.800 -0.737 0.000 2.046 30 Q HA -0.187 4.152 4.340 -0.003 0.000 0.200 30 Q C 2.300 178.015 176.000 -0.475 0.000 0.975 30 Q CA 1.864 57.254 55.803 -0.690 0.000 0.836 30 Q CB -0.360 27.720 28.738 -1.097 0.000 0.896 30 Q HN 0.723 nan 8.270 nan 0.000 0.428 31 R N -0.046 120.161 120.500 -0.487 0.000 2.096 31 R HA -0.091 4.247 4.340 -0.003 0.000 0.235 31 R C 1.619 177.687 176.300 -0.386 0.000 1.127 31 R CA 1.841 57.712 56.100 -0.381 0.000 0.968 31 R CB -0.070 30.008 30.300 -0.370 0.000 0.861 31 R HN 0.367 nan 8.270 nan 0.000 0.440 32 T N -3.972 110.281 114.554 -0.501 0.000 3.092 32 T HA 0.249 4.597 4.350 -0.003 0.000 0.258 32 T C 0.821 175.335 174.700 -0.311 0.000 1.031 32 T CA 0.280 62.117 62.100 -0.438 0.000 0.925 32 T CB 0.934 69.431 68.868 -0.617 0.000 1.036 32 T HN 0.350 nan 8.240 nan 0.000 0.544 33 G N 1.918 110.541 108.800 -0.294 0.000 2.256 33 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.272 33 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.272 33 G C -0.153 174.604 174.900 -0.237 0.000 1.076 33 G CA -0.270 44.690 45.100 -0.233 0.000 0.882 33 G HN 0.711 nan 8.290 nan 0.000 0.497 34 R N -0.690 119.651 120.500 -0.265 0.000 2.787 34 R HA 0.664 5.003 4.340 -0.003 0.000 0.271 34 R C 0.039 176.183 176.300 -0.260 0.000 0.993 34 R CA -0.643 55.300 56.100 -0.261 0.000 0.993 34 R CB 1.117 31.301 30.300 -0.195 0.000 1.155 34 R HN 0.141 nan 8.270 nan 0.000 0.486 35 T N 2.081 116.441 114.554 -0.325 0.000 2.869 35 T HA 0.204 4.553 4.350 -0.003 0.000 0.295 35 T C -0.563 174.084 174.700 -0.088 0.000 0.987 35 T CA -0.377 61.589 62.100 -0.224 0.000 1.109 35 T CB 0.613 69.292 68.868 -0.316 0.000 0.932 35 T HN 0.146 nan 8.240 nan 0.000 0.518 36 L N 5.493 126.682 121.223 -0.057 0.000 2.275 36 L HA 0.547 4.885 4.340 -0.003 0.000 0.288 36 L C -0.834 176.004 176.870 -0.053 0.000 1.046 36 L CA -0.231 54.584 54.840 -0.041 0.000 0.805 36 L CB 0.823 42.869 42.059 -0.022 0.000 1.193 36 L HN 0.390 nan 8.230 nan 0.000 0.426 37 V N 6.932 126.786 119.914 -0.100 0.000 2.384 37 V HA 0.404 4.522 4.120 -0.003 0.000 0.287 37 V C 0.193 176.180 176.094 -0.179 0.000 1.020 37 V CA -0.489 61.711 62.300 -0.166 0.000 0.850 37 V CB 1.420 33.017 31.823 -0.377 0.000 0.987 37 V HN 0.576 nan 8.190 nan 0.000 0.436 38 I N 4.136 124.551 120.570 -0.257 0.000 2.291 38 I HA 0.323 4.491 4.170 -0.003 0.000 0.290 38 I C -0.373 175.604 176.117 -0.234 0.000 1.050 38 I CA -0.005 61.068 61.300 -0.379 0.000 1.245 38 I CB 0.953 38.431 38.000 -0.869 0.000 1.405 38 I HN 0.539 nan 8.210 nan 0.000 0.478 39 D N 7.129 127.523 120.400 -0.009 0.000 2.458 39 D HA 0.190 4.829 4.640 -0.003 0.000 0.258 39 D C -0.356 176.201 176.300 0.428 0.000 1.134 39 D CA -0.415 53.679 54.000 0.156 0.000 0.915 39 D CB 0.514 41.383 40.800 0.115 0.000 1.028 39 D HN 0.307 nan 8.370 nan 0.000 0.508 40 W N 3.036 124.440 121.300 0.174 0.000 3.151 40 W HA 0.302 4.960 4.660 -0.003 0.000 0.424 40 W C 0.506 177.145 176.519 0.200 0.000 1.012 40 W CA -0.854 56.619 57.345 0.213 0.000 2.018 40 W CB -0.564 29.090 29.460 0.324 0.000 1.087 40 W HN 0.092 nan 8.180 nan 0.000 0.740 41 R N 0.349 121.068 120.500 0.366 0.000 2.585 41 R HA 0.282 4.620 4.340 -0.003 0.000 0.275 41 R C 1.411 177.837 176.300 0.209 0.000 1.018 41 R CA 1.256 57.520 56.100 0.274 0.000 1.072 41 R CB 0.008 30.470 30.300 0.269 0.000 0.953 41 R HN 0.323 nan 8.270 nan 0.000 0.419 42 G N 1.637 110.524 108.800 0.144 0.000 2.143 42 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.249 42 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.249 42 G C 0.233 175.155 174.900 0.038 0.000 0.981 42 G CA 0.346 45.485 45.100 0.065 0.000 0.665 42 G HN 0.666 nan 8.290 nan 0.000 0.528 43 S N -0.485 115.266 115.700 0.085 0.000 2.561 43 S HA 0.150 4.618 4.470 -0.003 0.000 0.294 43 S C 2.372 176.924 174.600 -0.080 0.000 1.294 43 S CA 0.807 59.011 58.200 0.008 0.000 1.055 43 S CB -0.041 63.264 63.200 0.174 0.000 0.819 43 S HN 1.578 nan 8.310 nan 0.000 0.503 44 C N 4.627 123.761 119.300 -0.277 0.000 2.409 44 C HA 0.011 4.469 4.460 -0.003 0.000 0.288 44 C C 1.679 176.434 174.990 -0.393 0.000 1.395 44 C CA 0.221 59.003 59.018 -0.394 0.000 1.792 44 C CB -2.123 25.267 27.740 -0.585 0.000 1.847 44 C HN 0.923 nan 8.230 nan 0.000 0.534 45 Y N 0.568 120.865 120.300 -0.004 0.000 2.462 45 Y HA 0.424 4.972 4.550 -0.003 0.000 0.261 45 Y C 1.059 177.077 175.900 0.196 0.000 1.146 45 Y CA -0.030 58.134 58.100 0.106 0.000 1.283 45 Y CB -0.008 38.544 38.460 0.154 0.000 1.090 45 Y HN 0.145 nan 8.280 nan 0.000 0.526 46 V N 0.584 120.660 119.914 0.269 0.000 2.409 46 V HA 0.140 4.259 4.120 -0.003 0.000 0.291 46 V C 0.954 177.108 176.094 0.100 0.000 1.020 46 V CA -0.885 61.542 62.300 0.212 0.000 0.848 46 V CB 1.853 33.821 31.823 0.242 0.000 0.990 46 V HN 0.167 nan 8.190 nan 0.000 0.430 47 E N 3.339 123.584 120.200 0.074 0.000 2.106 47 E HA -0.144 4.205 4.350 -0.003 0.000 0.192 47 E C 0.453 177.043 176.600 -0.016 0.000 0.984 47 E CA 0.931 57.347 56.400 0.026 0.000 0.806 47 E CB 0.268 29.986 29.700 0.029 0.000 0.750 47 E HN 0.759 nan 8.360 nan 0.000 0.458 48 Q N 1.414 121.210 119.800 -0.006 0.000 2.307 48 Q HA 0.091 4.429 4.340 -0.003 0.000 0.259 48 Q C -1.765 174.160 176.000 -0.124 0.000 0.998 48 Q CA -1.366 54.405 55.803 -0.053 0.000 0.923 48 Q CB 1.314 30.056 28.738 0.007 0.000 1.196 48 Q HN 0.197 nan 8.270 nan 0.000 0.416 49 P HA -0.088 nan 4.420 nan 0.000 0.229 49 P C -0.205 176.867 177.300 -0.379 0.000 1.160 49 P CA 1.012 63.845 63.100 -0.444 0.000 0.777 49 P CB 0.305 31.544 31.700 -0.769 0.000 0.814 50 F N -0.759 119.244 119.950 0.087 0.000 2.678 50 F HA 0.272 4.797 4.527 -0.003 0.000 0.305 50 F C 1.325 177.188 175.800 0.105 0.000 1.090 50 F CA -0.699 57.356 58.000 0.092 0.000 1.272 50 F CB -0.585 38.459 39.000 0.073 0.000 1.060 50 F HN -0.205 nan 8.300 nan 0.000 0.576 51 S N 1.374 117.195 115.700 0.201 0.000 2.523 51 S HA 0.149 4.618 4.470 -0.003 0.000 0.275 51 S C 0.046 174.775 174.600 0.216 0.000 1.281 51 S CA -0.580 57.729 58.200 0.183 0.000 1.050 51 S CB 0.152 63.433 63.200 0.134 0.000 0.937 51 S HN 0.195 nan 8.310 nan 0.000 0.492 52 N N 3.849 122.683 118.700 0.222 0.000 2.420 52 N HA 0.221 4.959 4.740 -0.003 0.000 0.262 52 N C 0.812 176.520 175.510 0.329 0.000 1.144 52 N CA 0.110 53.325 53.050 0.274 0.000 0.952 52 N CB 1.182 39.801 38.487 0.222 0.000 1.081 52 N HN 0.700 nan 8.380 nan 0.000 0.480 53 A N 4.454 127.559 122.820 0.475 0.000 2.119 53 A HA -0.097 4.221 4.320 -0.003 0.000 0.217 53 A C 1.786 179.781 177.584 0.685 0.000 1.153 53 A CA 0.424 52.809 52.037 0.581 0.000 0.692 53 A CB -0.664 18.795 19.000 0.765 0.000 0.799 53 A HN 0.766 nan 8.150 nan 0.000 0.458 54 F N 1.752 121.967 119.950 0.442 0.000 2.065 54 F HA -0.130 4.395 4.527 -0.003 0.000 0.298 54 F C -0.834 175.104 175.800 0.230 0.000 1.112 54 F CA 2.347 60.450 58.000 0.172 0.000 1.212 54 F CB -0.851 37.855 39.000 -0.490 0.000 0.975 54 F HN 0.186 nan 8.300 nan 0.000 0.476 55 P HA -0.051 nan 4.420 nan 0.000 0.230 55 P C 1.081 178.320 177.300 -0.102 0.000 1.158 55 P CA 1.563 64.684 63.100 0.035 0.000 0.769 55 P CB -0.383 31.377 31.700 0.101 0.000 0.807 56 A N -1.915 120.812 122.820 -0.155 0.000 2.066 56 A HA -0.049 4.269 4.320 -0.003 0.000 0.218 56 A C 1.385 178.481 177.584 -0.815 0.000 1.157 56 A CA 1.232 52.978 52.037 -0.486 0.000 0.670 56 A CB -1.117 17.514 19.000 -0.616 0.000 0.804 56 A HN 0.138 nan 8.150 nan 0.000 0.453 57 F N -3.084 116.764 119.950 -0.169 0.000 2.711 57 F HA 0.432 4.958 4.527 -0.003 0.000 0.296 57 F C 0.107 175.388 175.800 -0.866 0.000 1.096 57 F CA -0.500 57.213 58.000 -0.479 0.000 1.280 57 F CB 0.341 39.043 39.000 -0.498 0.000 1.060 57 F HN 0.005 nan 8.300 nan 0.000 0.608 58 F N 0.439 120.150 119.950 -0.399 0.000 2.579 58 F HA 0.412 4.937 4.527 -0.003 0.000 0.324 58 F C 0.379 175.972 175.800 -0.346 0.000 1.058 58 F CA -1.545 56.146 58.000 -0.515 0.000 0.944 58 F CB 0.956 39.312 39.000 -1.073 0.000 1.245 58 F HN -0.298 nan 8.300 nan 0.000 0.477 59 E N 1.921 122.118 120.200 -0.006 0.000 2.390 59 E HA 0.193 4.542 4.350 -0.003 0.000 0.261 59 E C -2.327 174.348 176.600 0.125 0.000 1.076 59 E CA -1.690 54.728 56.400 0.029 0.000 0.905 59 E CB 0.116 29.829 29.700 0.023 0.000 0.984 59 E HN 0.162 nan 8.360 nan 0.000 0.427 60 P HA -0.074 nan 4.420 nan 0.000 0.264 60 P C -1.015 176.361 177.300 0.128 0.000 1.183 60 P CA 0.315 63.497 63.100 0.137 0.000 0.763 60 P CB 0.451 32.196 31.700 0.076 0.000 0.807 61 V N 3.091 123.080 119.914 0.125 0.000 2.638 61 V HA 0.258 4.376 4.120 -0.003 0.000 0.306 61 V C 0.143 176.243 176.094 0.010 0.000 1.052 61 V CA -0.319 62.015 62.300 0.057 0.000 0.885 61 V CB 2.002 33.857 31.823 0.053 0.000 0.999 61 V HN 0.395 nan 8.190 nan 0.000 0.424 62 E N 3.426 123.633 120.200 0.012 0.000 2.511 62 E HA 0.345 4.693 4.350 -0.003 0.000 0.209 62 E C -0.174 176.430 176.600 0.006 0.000 0.986 62 E CA 0.109 56.513 56.400 0.008 0.000 0.974 62 E CB 0.625 30.335 29.700 0.018 0.000 1.030 62 E HN 0.720 nan 8.360 nan 0.000 0.490 63 D N 0.295 120.700 120.400 0.008 0.000 2.977 63 D HA 0.247 4.886 4.640 -0.003 0.000 0.220 63 D C -1.195 175.123 176.300 0.029 0.000 1.267 63 D CA -0.478 53.536 54.000 0.024 0.000 0.884 63 D CB 1.451 42.265 40.800 0.023 0.000 1.667 63 D HN -0.079 nan 8.370 nan 0.000 0.536 64 I N 2.709 123.329 120.570 0.082 0.000 2.420 64 I HA 0.360 4.529 4.170 -0.003 0.000 0.282 64 I C 0.715 176.955 176.117 0.204 0.000 1.019 64 I CA -0.511 60.823 61.300 0.056 0.000 1.130 64 I CB 1.658 39.623 38.000 -0.058 0.000 1.262 64 I HN 0.672 nan 8.210 nan 0.000 0.454 65 A N 4.753 127.627 122.820 0.091 0.000 2.640 65 A HA -0.094 4.224 4.320 -0.003 0.000 0.300 65 A C 1.435 179.151 177.584 0.220 0.000 1.499 65 A CA 1.076 53.202 52.037 0.149 0.000 0.759 65 A CB -1.757 17.321 19.000 0.130 0.000 1.048 65 A HN 1.765 nan 8.150 nan 0.000 0.450 66 G N -3.729 105.148 108.800 0.129 0.000 2.195 66 G HA2 0.003 3.962 3.960 -0.003 0.000 0.246 66 G HA3 0.003 3.962 3.960 -0.003 0.000 0.246 66 G C 0.311 175.233 174.900 0.036 0.000 0.984 66 G CA 0.308 45.450 45.100 0.070 0.000 0.633 66 G HN 1.812 nan 8.290 nan 0.000 0.525 67 V N 2.935 122.905 119.914 0.093 0.000 2.383 67 V HA 0.483 4.601 4.120 -0.003 0.000 0.275 67 V C -1.723 174.384 176.094 0.022 0.000 1.036 67 V CA -1.628 60.674 62.300 0.003 0.000 0.889 67 V CB 1.613 33.404 31.823 -0.052 0.000 0.985 67 V HN 0.116 nan 8.190 nan 0.000 0.459 68 P HA 0.228 nan 4.420 nan 0.000 0.269 68 P C -0.861 176.432 177.300 -0.013 0.000 1.209 68 P CA 0.028 63.117 63.100 -0.019 0.000 0.776 68 P CB 0.742 32.416 31.700 -0.043 0.000 0.876 69 V N 4.354 124.265 119.914 -0.005 0.000 2.709 69 V HA 0.414 4.532 4.120 -0.003 0.000 0.308 69 V C 0.039 176.123 176.094 -0.016 0.000 1.062 69 V CA -0.496 61.786 62.300 -0.031 0.000 0.901 69 V CB 1.975 33.755 31.823 -0.072 0.000 1.003 69 V HN 0.362 nan 8.190 nan 0.000 0.425 70 I N 4.424 124.987 120.570 -0.013 0.000 2.355 70 I HA 0.341 4.509 4.170 -0.003 0.000 0.288 70 I C 0.517 176.586 176.117 -0.080 0.000 0.999 70 I CA -0.330 60.981 61.300 0.018 0.000 1.163 70 I CB 1.330 39.412 38.000 0.137 0.000 1.316 70 I HN 0.903 nan 8.210 nan 0.000 0.454 71 C N 1.642 120.885 119.300 -0.096 0.000 3.240 71 C HA 0.458 4.916 4.460 -0.003 0.000 0.271 71 C C 0.143 175.123 174.990 -0.017 0.000 1.534 71 C CA -0.366 58.523 59.018 -0.216 0.000 1.796 71 C CB -1.710 25.816 27.740 -0.357 0.000 2.892 71 C HN 0.792 nan 8.230 nan 0.000 0.566 72 D N -0.570 119.859 120.400 0.049 0.000 2.989 72 D HA 0.260 4.899 4.640 -0.003 0.000 0.284 72 D C 0.100 176.463 176.300 0.106 0.000 1.212 72 D CA -0.326 53.733 54.000 0.099 0.000 1.055 72 D CB -0.147 40.708 40.800 0.092 0.000 1.351 72 D HN -0.163 nan 8.370 nan 0.000 0.611 73 D N -1.051 119.409 120.400 0.100 0.000 2.378 73 D HA 0.022 4.660 4.640 -0.003 0.000 0.227 73 D C 1.557 177.906 176.300 0.082 0.000 1.012 73 D CA 0.281 54.340 54.000 0.099 0.000 0.905 73 D CB -0.050 40.805 40.800 0.092 0.000 0.895 73 D HN 0.281 nan 8.370 nan 0.000 0.532 74 R N 0.217 120.764 120.500 0.078 0.000 2.200 74 R HA -0.105 4.233 4.340 -0.003 0.000 0.234 74 R C 2.264 178.606 176.300 0.070 0.000 1.127 74 R CA 0.778 56.914 56.100 0.060 0.000 0.989 74 R CB -0.285 30.058 30.300 0.072 0.000 0.869 74 R HN 0.221 nan 8.270 nan 0.000 0.459 75 V N -0.707 119.292 119.914 0.142 0.000 2.568 75 V HA -0.204 3.914 4.120 -0.003 0.000 0.253 75 V C 1.198 177.349 176.094 0.095 0.000 1.072 75 V CA 1.786 64.208 62.300 0.204 0.000 1.084 75 V CB -0.408 31.552 31.823 0.228 0.000 0.676 75 V HN 0.236 nan 8.190 nan 0.000 0.469 76 N N -0.103 118.633 118.700 0.060 0.000 2.398 76 N HA 0.070 4.808 4.740 -0.003 0.000 0.188 76 N C 1.616 177.106 175.510 -0.033 0.000 1.122 76 N CA 0.791 53.851 53.050 0.018 0.000 0.866 76 N CB 0.650 39.161 38.487 0.040 0.000 0.970 76 N HN 0.661 nan 8.380 nan 0.000 0.462 77 Q N -0.404 119.362 119.800 -0.056 0.000 2.471 77 Q HA 0.319 4.657 4.340 -0.003 0.000 0.241 77 Q C 0.206 176.108 176.000 -0.163 0.000 0.886 77 Q CA 0.210 55.962 55.803 -0.084 0.000 0.953 77 Q CB 0.699 29.406 28.738 -0.052 0.000 1.108 77 Q HN 0.170 nan 8.270 nan 0.000 0.575 78 L N 0.951 122.009 121.223 -0.275 0.000 2.397 78 L HA 0.281 4.619 4.340 -0.003 0.000 0.271 78 L C -0.270 176.221 176.870 -0.631 0.000 1.148 78 L CA -0.314 54.227 54.840 -0.498 0.000 0.825 78 L CB 1.166 42.751 42.059 -0.790 0.000 1.117 78 L HN -0.046 nan 8.230 nan 0.000 0.456 79 S N 2.628 118.024 115.700 -0.506 0.000 2.488 79 S HA 0.424 4.892 4.470 -0.003 0.000 0.310 79 S C -0.452 173.920 174.600 -0.381 0.000 1.093 79 S CA -0.565 57.429 58.200 -0.342 0.000 1.129 79 S CB -0.107 63.008 63.200 -0.142 0.000 0.989 79 S HN 0.185 nan 8.310 nan 0.000 0.479 80 F N 5.093 124.977 119.950 -0.110 0.000 2.495 80 F HA 0.291 4.816 4.527 -0.003 0.000 0.365 80 F C -1.510 174.313 175.800 0.039 0.000 1.090 80 F CA -2.189 55.670 58.000 -0.234 0.000 1.235 80 F CB 0.024 38.833 39.000 -0.320 0.000 1.119 80 F HN 0.292 nan 8.300 nan 0.000 0.562 81 P HA 0.209 nan 4.420 nan 0.000 0.275 81 P C 0.046 177.138 177.300 -0.346 0.000 1.227 81 P CA -0.250 62.867 63.100 0.028 0.000 0.781 81 P CB 1.131 32.884 31.700 0.088 0.000 0.906 82 G N 3.396 111.850 108.800 -0.577 0.000 2.588 82 G HA2 0.476 4.434 3.960 -0.003 0.000 0.281 82 G HA3 0.476 4.434 3.960 -0.003 0.000 0.281 82 G C -2.486 172.183 174.900 -0.385 0.000 1.236 82 G CA -1.307 43.173 45.100 -1.033 0.000 0.969 82 G HN 0.344 nan 8.290 nan 0.000 0.504 83 P HA 0.323 nan 4.420 nan 0.000 0.272 83 P C -0.932 176.117 177.300 -0.418 0.000 1.240 83 P CA -0.219 62.718 63.100 -0.272 0.000 0.791 83 P CB 0.478 32.163 31.700 -0.024 0.000 0.978 84 F N -0.159 119.905 119.950 0.190 0.000 2.470 84 F HA 0.602 5.127 4.527 -0.003 0.000 0.329 84 F C 0.056 176.032 175.800 0.293 0.000 1.072 84 F CA -0.460 57.681 58.000 0.234 0.000 0.989 84 F CB 0.995 40.159 39.000 0.273 0.000 1.193 84 F HN 0.135 nan 8.300 nan 0.000 0.481 85 F N 2.905 123.043 119.950 0.312 0.000 2.556 85 F HA 0.632 5.157 4.527 -0.003 0.000 0.314 85 F C -2.772 173.153 175.800 0.209 0.000 1.106 85 F CA -2.819 55.323 58.000 0.237 0.000 0.911 85 F CB 1.925 41.009 39.000 0.139 0.000 1.190 85 F HN 0.180 nan 8.300 nan 0.000 0.448 86 P HA 0.197 nan 4.420 nan 0.000 0.271 86 P C 0.149 177.408 177.300 -0.068 0.000 1.233 86 P CA 0.083 62.738 63.100 -0.741 0.000 0.789 86 P CB 0.654 32.162 31.700 -0.320 0.000 0.951 87 R N 0.316 120.727 120.500 -0.149 0.000 2.152 87 R HA -0.160 4.178 4.340 -0.003 0.000 0.232 87 R C 1.996 178.393 176.300 0.161 0.000 1.117 87 R CA 1.336 57.483 56.100 0.078 0.000 0.981 87 R CB -0.598 29.730 30.300 0.045 0.000 0.870 87 R HN 0.585 nan 8.270 nan 0.000 0.451 88 W N 0.526 121.790 121.300 -0.061 0.000 2.331 88 W HA -0.233 4.425 4.660 -0.003 0.000 0.291 88 W C 0.770 177.145 176.519 -0.240 0.000 1.214 88 W CA 1.188 58.428 57.345 -0.175 0.000 1.228 88 W CB -0.216 29.074 29.460 -0.284 0.000 1.135 88 W HN 0.118 nan 8.180 nan 0.000 0.537 89 W N 0.430 121.854 121.300 0.208 0.000 2.825 89 W HA -0.041 4.617 4.660 -0.003 0.000 0.243 89 W C 1.797 178.254 176.519 -0.103 0.000 1.293 89 W CA 0.550 57.909 57.345 0.023 0.000 1.403 89 W CB -0.654 28.853 29.460 0.079 0.000 1.134 89 W HN -0.149 nan 8.180 nan 0.000 0.666 90 N N 0.400 119.198 118.700 0.164 0.000 2.412 90 N HA 0.041 4.779 4.740 -0.003 0.000 0.184 90 N C 0.432 175.912 175.510 -0.050 0.000 1.101 90 N CA 0.309 53.458 53.050 0.164 0.000 0.881 90 N CB -0.042 38.564 38.487 0.197 0.000 0.969 90 N HN 0.166 nan 8.380 nan 0.000 0.459 91 R N 1.433 121.777 120.500 -0.260 0.000 2.694 91 R HA 0.170 4.508 4.340 -0.003 0.000 0.268 91 R C -2.143 173.971 176.300 -0.310 0.000 1.061 91 R CA -1.133 54.759 56.100 -0.347 0.000 1.133 91 R CB -0.188 29.728 30.300 -0.640 0.000 1.020 91 R HN -0.016 nan 8.270 nan 0.000 0.475 92 P HA -0.079 nan 4.420 nan 0.000 0.267 92 P C 0.402 177.556 177.300 -0.242 0.000 1.200 92 P CA 0.176 63.166 63.100 -0.184 0.000 0.772 92 P CB 0.734 32.353 31.700 -0.135 0.000 0.855 93 S N 1.910 117.500 115.700 -0.184 0.000 2.383 93 S HA -0.220 4.249 4.470 -0.003 0.000 0.229 93 S C 1.786 176.286 174.600 -0.166 0.000 1.030 93 S CA 1.132 59.223 58.200 -0.183 0.000 1.002 93 S CB -1.167 61.967 63.200 -0.110 0.000 0.829 93 S HN 0.406 nan 8.310 nan 0.000 0.467 94 I N 2.873 123.365 120.570 -0.130 0.000 2.361 94 I HA -0.124 4.045 4.170 -0.003 0.000 0.251 94 I C 0.907 176.945 176.117 -0.132 0.000 1.133 94 I CA 1.395 62.632 61.300 -0.105 0.000 1.413 94 I CB -0.447 37.507 38.000 -0.077 0.000 1.073 94 I HN 0.102 nan 8.210 nan 0.000 0.424 95 D N -1.027 119.256 120.400 -0.195 0.000 2.349 95 D HA 0.019 4.657 4.640 -0.003 0.000 0.224 95 D C 1.711 177.814 176.300 -0.328 0.000 1.029 95 D CA 0.533 54.394 54.000 -0.232 0.000 0.879 95 D CB -0.178 40.459 40.800 -0.272 0.000 0.906 95 D HN 0.362 nan 8.370 nan 0.000 0.528 96 C N 0.294 119.367 119.300 -0.378 0.000 3.038 96 C HA 0.224 4.682 4.460 -0.003 0.000 0.279 96 C C 2.344 177.317 174.990 -0.028 0.000 1.276 96 C CA -0.571 58.174 59.018 -0.456 0.000 1.697 96 C CB -0.351 26.913 27.740 -0.794 0.000 2.032 96 C HN 0.295 nan 8.230 nan 0.000 0.636 97 I N 1.827 122.373 120.570 -0.039 0.000 2.163 97 I HA -0.109 4.059 4.170 -0.003 0.000 0.243 97 I C 1.198 177.345 176.117 0.050 0.000 1.085 97 I CA 1.538 62.846 61.300 0.012 0.000 1.347 97 I CB -1.051 36.944 38.000 -0.010 0.000 1.044 97 I HN 0.366 nan 8.210 nan 0.000 0.408 98 N N 1.871 120.606 118.700 0.058 0.000 2.405 98 N HA 0.040 4.778 4.740 -0.003 0.000 0.260 98 N C 0.068 175.649 175.510 0.118 0.000 1.152 98 N CA 0.282 53.368 53.050 0.060 0.000 0.948 98 N CB 0.058 38.573 38.487 0.045 0.000 1.111 98 N HN 0.116 nan 8.380 nan 0.000 0.485 99 R N 4.570 125.078 120.500 0.013 0.000 2.629 99 R HA 0.337 4.675 4.340 -0.003 0.000 0.277 99 R C -2.410 173.770 176.300 -0.200 0.000 1.637 99 R CA -1.276 54.742 56.100 -0.137 0.000 1.663 99 R CB 0.530 30.716 30.300 -0.190 0.000 1.228 99 R HN 0.478 nan 8.270 nan 0.000 0.632 100 P HA 0.159 nan 4.420 nan 0.000 0.274 100 P C -0.290 176.817 177.300 -0.323 0.000 1.256 100 P CA -0.306 62.675 63.100 -0.199 0.000 0.795 100 P CB 1.041 32.656 31.700 -0.141 0.000 1.038 101 D N -0.155 120.024 120.400 -0.368 0.000 2.178 101 D HA -0.181 4.457 4.640 -0.003 0.000 0.201 101 D C 1.814 177.606 176.300 -0.847 0.000 0.980 101 D CA 1.480 55.057 54.000 -0.704 0.000 0.842 101 D CB -0.225 40.202 40.800 -0.622 0.000 0.948 101 D HN 0.657 nan 8.370 nan 0.000 0.472 102 E N 0.452 120.416 120.200 -0.394 0.000 2.118 102 E HA -0.290 4.058 4.350 -0.003 0.000 0.195 102 E C 1.947 178.425 176.600 -0.204 0.000 0.992 102 E CA 1.115 57.404 56.400 -0.185 0.000 0.804 102 E CB -0.195 29.467 29.700 -0.063 0.000 0.741 102 E HN 0.092 nan 8.360 nan 0.000 0.458 103 Q N 1.244 120.873 119.800 -0.285 0.000 2.083 103 Q HA -0.038 4.301 4.340 -0.003 0.000 0.198 103 Q C 2.092 177.873 176.000 -0.366 0.000 0.969 103 Q CA 1.567 57.173 55.803 -0.329 0.000 0.838 103 Q CB -0.194 28.261 28.738 -0.472 0.000 0.900 103 Q HN 0.505 nan 8.270 nan 0.000 0.436 104 I N -0.171 120.140 120.570 -0.432 0.000 2.226 104 I HA -0.242 3.927 4.170 -0.003 0.000 0.245 104 I C 1.518 177.560 176.117 -0.125 0.000 1.100 104 I CA 0.890 61.989 61.300 -0.335 0.000 1.374 104 I CB -0.362 37.400 38.000 -0.397 0.000 1.057 104 I HN 0.155 nan 8.210 nan 0.000 0.413 105 F N 0.853 120.737 119.950 -0.110 0.000 2.186 105 F HA -0.138 4.388 4.527 -0.003 0.000 0.299 105 F C 2.657 178.407 175.800 -0.082 0.000 1.090 105 F CA 1.114 59.065 58.000 -0.082 0.000 1.307 105 F CB -1.190 37.770 39.000 -0.067 0.000 1.019 105 F HN 0.008 nan 8.300 nan 0.000 0.489 106 R N 0.812 121.356 120.500 0.073 0.000 2.091 106 R HA -0.184 4.155 4.340 -0.003 0.000 0.238 106 R C 1.976 178.260 176.300 -0.027 0.000 1.136 106 R CA 1.956 58.059 56.100 0.005 0.000 0.959 106 R CB -0.267 30.009 30.300 -0.040 0.000 0.856 106 R HN 0.330 nan 8.270 nan 0.000 0.437 107 E N -0.143 120.021 120.200 -0.060 0.000 2.106 107 E HA -0.200 4.148 4.350 -0.003 0.000 0.192 107 E C 2.112 178.689 176.600 -0.038 0.000 0.984 107 E CA 0.785 57.147 56.400 -0.063 0.000 0.806 107 E CB -0.150 29.513 29.700 -0.061 0.000 0.750 107 E HN 0.307 nan 8.360 nan 0.000 0.458 108 R N 1.180 121.680 120.500 0.000 0.000 2.096 108 R HA -0.219 4.119 4.340 -0.003 0.000 0.240 108 R C 1.365 177.637 176.300 -0.046 0.000 1.139 108 R CA 2.119 58.215 56.100 -0.007 0.000 0.952 108 R CB -0.091 30.241 30.300 0.054 0.000 0.854 108 R HN 0.094 nan 8.270 nan 0.000 0.436 109 D N 0.118 120.506 120.400 -0.020 0.000 2.144 109 D HA -0.120 4.518 4.640 -0.003 0.000 0.200 109 D C 1.804 178.084 176.300 -0.034 0.000 0.978 109 D CA 1.210 55.194 54.000 -0.027 0.000 0.833 109 D CB -0.176 40.620 40.800 -0.006 0.000 0.961 109 D HN 0.446 nan 8.370 nan 0.000 0.470 110 E N 0.202 120.390 120.200 -0.020 0.000 2.077 110 E HA -0.091 4.257 4.350 -0.003 0.000 0.193 110 E C 2.290 178.926 176.600 0.061 0.000 0.989 110 E CA 0.455 56.882 56.400 0.045 0.000 0.800 110 E CB -0.043 29.643 29.700 -0.023 0.000 0.746 110 E HN 0.238 nan 8.360 nan 0.000 0.452 111 L N 0.526 121.690 121.223 -0.099 0.000 2.093 111 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 111 L C 2.526 178.884 176.870 -0.854 0.000 1.085 111 L CA 1.081 55.628 54.840 -0.488 0.000 0.755 111 L CB -0.442 41.282 42.059 -0.557 0.000 0.904 111 L HN 0.160 nan 8.230 nan 0.000 0.435 112 T N -0.901 113.396 114.554 -0.428 0.000 2.708 112 T HA -0.263 4.086 4.350 -0.003 0.000 0.266 112 T C 1.767 176.394 174.700 -0.122 0.000 1.037 112 T CA 1.700 63.662 62.100 -0.230 0.000 1.146 112 T CB -0.141 68.681 68.868 -0.075 0.000 0.865 112 T HN 0.400 nan 8.240 nan 0.000 0.435 113 E N 0.426 120.574 120.200 -0.088 0.000 2.077 113 E HA -0.151 4.197 4.350 -0.003 0.000 0.193 113 E C 2.218 178.795 176.600 -0.038 0.000 0.989 113 E CA 0.921 57.307 56.400 -0.022 0.000 0.800 113 E CB -0.205 29.502 29.700 0.012 0.000 0.746 113 E HN 0.295 nan 8.360 nan 0.000 0.452 114 L N 0.363 121.503 121.223 -0.138 0.000 2.046 114 L HA -0.147 4.192 4.340 -0.003 0.000 0.208 114 L C 2.022 178.900 176.870 0.013 0.000 1.077 114 L CA 1.651 56.376 54.840 -0.191 0.000 0.747 114 L CB -0.602 41.147 42.059 -0.516 0.000 0.896 114 L HN 0.158 nan 8.230 nan 0.000 0.432 115 F N -0.216 119.644 119.950 -0.150 0.000 2.365 115 F HA -0.106 4.419 4.527 -0.003 0.000 0.300 115 F C 2.441 178.283 175.800 0.070 0.000 1.090 115 F CA 0.879 58.862 58.000 -0.030 0.000 1.408 115 F CB -1.106 37.884 39.000 -0.018 0.000 1.060 115 F HN 0.331 nan 8.300 nan 0.000 0.534 116 Q N -0.490 119.440 119.800 0.217 0.000 2.392 116 Q HA 0.292 4.630 4.340 -0.003 0.000 0.203 116 Q C 0.846 176.910 176.000 0.107 0.000 0.917 116 Q CA 0.061 55.951 55.803 0.145 0.000 0.939 116 Q CB 0.212 29.013 28.738 0.104 0.000 1.063 116 Q HN 0.222 nan 8.270 nan 0.000 0.516 117 A N 0.762 123.645 122.820 0.105 0.000 2.351 117 A HA 0.168 4.486 4.320 -0.003 0.000 0.257 117 A C 0.830 178.458 177.584 0.074 0.000 1.087 117 A CA -0.312 51.768 52.037 0.071 0.000 0.798 117 A CB 0.608 19.637 19.000 0.047 0.000 1.033 117 A HN 0.271 nan 8.150 nan 0.000 0.488 118 R N -0.046 120.482 120.500 0.047 0.000 2.075 118 R HA -0.063 4.275 4.340 -0.003 0.000 0.232 118 R C -0.266 176.049 176.300 0.024 0.000 1.126 118 R CA 1.192 57.312 56.100 0.032 0.000 0.963 118 R CB 0.039 30.352 30.300 0.021 0.000 0.858 118 R HN 0.763 nan 8.270 nan 0.000 0.435 119 E N 1.553 121.768 120.200 0.025 0.000 2.216 119 E HA 0.058 4.406 4.350 -0.003 0.000 0.279 119 E C -1.060 175.555 176.600 0.026 0.000 0.997 119 E CA -0.572 55.835 56.400 0.012 0.000 0.817 119 E CB 1.340 31.045 29.700 0.008 0.000 1.096 119 E HN 0.152 nan 8.360 nan 0.000 0.393 120 D N 0.902 121.303 120.400 0.001 0.000 2.449 120 D HA -0.077 4.561 4.640 -0.003 0.000 0.236 120 D C -0.081 176.233 176.300 0.023 0.000 1.149 120 D CA 0.314 54.321 54.000 0.010 0.000 0.878 120 D CB 0.709 41.469 40.800 -0.067 0.000 1.198 120 D HN 0.199 nan 8.370 nan 0.000 0.446 121 S N 1.807 117.538 115.700 0.050 0.000 2.560 121 S HA -0.030 4.439 4.470 -0.003 0.000 0.284 121 S C 1.084 175.691 174.600 0.011 0.000 1.327 121 S CA -0.090 58.094 58.200 -0.027 0.000 1.055 121 S CB 0.417 63.539 63.200 -0.129 0.000 0.868 121 S HN 0.473 nan 8.310 nan 0.000 0.506 122 E N 2.305 122.516 120.200 0.019 0.000 2.347 122 E HA 0.041 4.389 4.350 -0.003 0.000 0.196 122 E C 0.847 177.471 176.600 0.040 0.000 1.008 122 E CA 0.402 56.819 56.400 0.027 0.000 0.852 122 E CB -0.072 29.646 29.700 0.031 0.000 0.783 122 E HN 0.733 nan 8.360 nan 0.000 0.505 123 A N 1.708 124.572 122.820 0.074 0.000 2.540 123 A HA -0.040 4.278 4.320 -0.003 0.000 0.239 123 A C 0.792 178.408 177.584 0.053 0.000 1.061 123 A CA -0.159 51.928 52.037 0.083 0.000 0.758 123 A CB 0.234 19.353 19.000 0.199 0.000 0.991 123 A HN 0.121 nan 8.150 nan 0.000 0.502 124 N N 0.379 119.077 118.700 -0.004 0.000 2.354 124 N HA -0.013 4.725 4.740 -0.003 0.000 0.179 124 N C -0.198 175.385 175.510 0.121 0.000 1.021 124 N CA 1.092 54.161 53.050 0.031 0.000 0.887 124 N CB 0.174 38.664 38.487 0.005 0.000 0.974 124 N HN 0.625 nan 8.380 nan 0.000 0.437 125 T N 1.979 116.587 114.554 0.089 0.000 2.881 125 T HA 0.391 4.740 4.350 -0.003 0.000 0.291 125 T C -0.305 174.547 174.700 0.255 0.000 0.990 125 T CA -0.558 61.674 62.100 0.220 0.000 0.976 125 T CB 1.865 70.908 68.868 0.292 0.000 0.970 125 T HN -0.166 nan 8.240 nan 0.000 0.438 126 I N 3.833 124.539 120.570 0.227 0.000 2.325 126 I HA 0.325 4.493 4.170 -0.003 0.000 0.291 126 I C 0.082 176.252 176.117 0.087 0.000 1.019 126 I CA -0.837 60.602 61.300 0.231 0.000 1.302 126 I CB 0.959 39.113 38.000 0.257 0.000 1.401 126 I HN 0.315 nan 8.210 nan 0.000 0.485 127 V N 6.113 125.995 119.914 -0.052 0.000 2.328 127 V HA 0.241 4.359 4.120 -0.003 0.000 0.278 127 V C -0.040 175.895 176.094 -0.264 0.000 1.021 127 V CA -0.500 61.571 62.300 -0.383 0.000 0.838 127 V CB 1.260 32.373 31.823 -1.182 0.000 0.999 127 V HN 0.790 nan 8.190 nan 0.000 0.447 128 C N 3.921 123.150 119.300 -0.117 0.000 2.200 128 C HA 0.455 4.913 4.460 -0.003 0.000 0.328 128 C C 0.630 175.615 174.990 -0.009 0.000 1.148 128 C CA -0.353 58.664 59.018 -0.003 0.000 1.624 128 C CB -0.547 27.257 27.740 0.107 0.000 2.167 128 C HN 0.888 nan 8.230 nan 0.000 0.484 129 D N 1.862 122.274 120.400 0.019 0.000 2.945 129 D HA 0.524 5.162 4.640 -0.003 0.000 0.369 129 D C -0.164 176.170 176.300 0.057 0.000 1.294 129 D CA 0.272 54.314 54.000 0.070 0.000 0.778 129 D CB 0.540 41.447 40.800 0.179 0.000 1.188 129 D HN 0.723 nan 8.370 nan 0.000 0.479 130 A N -0.514 122.334 122.820 0.047 0.000 2.588 130 A HA 0.503 4.822 4.320 -0.003 0.000 0.290 130 A C -0.849 176.766 177.584 0.052 0.000 1.136 130 A CA -0.696 51.366 52.037 0.043 0.000 0.681 130 A CB 1.016 20.041 19.000 0.042 0.000 1.282 130 A HN 0.264 nan 8.150 nan 0.000 0.421 131 C N 0.822 120.158 119.300 0.059 0.000 2.627 131 C HA 0.554 5.012 4.460 -0.003 0.000 0.404 131 C C 0.712 175.706 174.990 0.007 0.000 1.340 131 C CA -0.030 59.003 59.018 0.026 0.000 1.758 131 C CB -1.929 25.825 27.740 0.022 0.000 2.501 131 C HN 0.541 nan 8.230 nan 0.000 0.588 132 L N 6.395 127.614 121.223 -0.006 0.000 3.066 132 L HA 0.242 4.580 4.340 -0.003 0.000 0.265 132 L C 0.637 177.406 176.870 -0.169 0.000 1.232 132 L CA -0.127 54.722 54.840 0.015 0.000 1.031 132 L CB -0.409 41.745 42.059 0.157 0.000 1.379 132 L HN 0.730 nan 8.230 nan 0.000 0.563 133 M N -0.208 119.128 119.600 -0.440 0.000 2.251 133 M HA -0.127 4.352 4.480 -0.003 0.000 0.343 133 M C 0.055 175.878 176.300 -0.795 0.000 1.245 133 M CA 1.158 55.686 55.300 -1.287 0.000 1.061 133 M CB -0.041 31.770 32.600 -1.316 0.000 1.723 133 M HN 0.235 nan 8.290 nan 0.000 0.449 134 W N -0.175 120.607 121.300 -0.864 0.000 2.303 134 W HA -0.240 4.418 4.660 -0.004 0.000 0.267 134 W C 0.605 177.174 176.519 0.083 0.000 1.054 134 W CA -0.094 57.207 57.345 -0.074 0.000 0.501 134 W CB -1.275 28.125 29.460 -0.100 0.000 2.076 134 W HN 0.548 nan 8.180 nan 0.000 1.317 135 R N 0.684 121.327 120.500 0.238 0.000 2.831 135 R HA 0.435 4.773 4.340 -0.003 0.000 0.337 135 R C 0.307 176.801 176.300 0.322 0.000 1.200 135 R CA 0.856 57.135 56.100 0.297 0.000 1.088 135 R CB -0.472 30.008 30.300 0.300 0.000 1.397 135 R HN 0.281 nan 8.270 nan 0.000 0.581 136 C N -3.026 116.473 119.300 0.331 0.000 3.295 136 C HA 0.609 5.068 4.460 -0.003 0.000 0.341 136 C C 0.384 175.545 174.990 0.285 0.000 1.418 136 C CA -1.210 57.975 59.018 0.278 0.000 1.240 136 C CB 1.367 29.271 27.740 0.274 0.000 1.562 136 C HN 0.413 nan 8.230 nan 0.000 0.457 137 S N -0.069 115.761 115.700 0.217 0.000 2.603 137 S HA 0.254 4.722 4.470 -0.003 0.000 0.268 137 S C 0.799 175.486 174.600 0.144 0.000 1.317 137 S CA 0.631 58.940 58.200 0.182 0.000 1.012 137 S CB 0.815 64.100 63.200 0.142 0.000 0.926 137 S HN 1.062 nan 8.310 nan 0.000 0.539 138 E N 0.646 120.910 120.200 0.108 0.000 2.153 138 E HA -0.218 4.130 4.350 -0.003 0.000 0.194 138 E C 1.314 177.918 176.600 0.008 0.000 0.988 138 E CA 1.407 57.823 56.400 0.027 0.000 0.811 138 E CB -0.153 29.563 29.700 0.028 0.000 0.746 138 E HN 0.792 nan 8.360 nan 0.000 0.466 139 E N 0.525 120.747 120.200 0.038 0.000 2.077 139 E HA -0.155 4.193 4.350 -0.003 0.000 0.193 139 E C 1.849 178.445 176.600 -0.006 0.000 0.989 139 E CA 1.301 57.713 56.400 0.020 0.000 0.800 139 E CB -0.336 29.392 29.700 0.046 0.000 0.746 139 E HN 0.392 nan 8.360 nan 0.000 0.452 140 A N 0.944 123.794 122.820 0.050 0.000 1.902 140 A HA -0.264 4.054 4.320 -0.003 0.000 0.217 140 A C 1.987 179.514 177.584 -0.095 0.000 1.181 140 A CA 1.759 53.812 52.037 0.025 0.000 0.623 140 A CB -0.488 18.660 19.000 0.247 0.000 0.818 140 A HN 0.234 nan 8.150 nan 0.000 0.443 141 E N -0.537 119.634 120.200 -0.048 0.000 2.051 141 E HA -0.194 4.154 4.350 -0.003 0.000 0.192 141 E C 2.348 178.936 176.600 -0.021 0.000 0.991 141 E CA 1.252 57.599 56.400 -0.089 0.000 0.799 141 E CB -0.183 29.390 29.700 -0.211 0.000 0.748 141 E HN 0.551 nan 8.360 nan 0.000 0.449 142 R N 0.459 120.949 120.500 -0.017 0.000 2.096 142 R HA -0.082 4.257 4.340 -0.003 0.000 0.235 142 R C 2.495 178.771 176.300 -0.040 0.000 1.127 142 R CA 0.800 56.919 56.100 0.031 0.000 0.968 142 R CB -0.310 29.987 30.300 -0.006 0.000 0.861 142 R HN 0.166 nan 8.270 nan 0.000 0.440 143 L N 0.462 121.583 121.223 -0.169 0.000 2.042 143 L HA -0.221 4.118 4.340 -0.003 0.000 0.210 143 L C 2.272 178.923 176.870 -0.364 0.000 1.076 143 L CA 0.944 55.598 54.840 -0.309 0.000 0.749 143 L CB -0.305 41.403 42.059 -0.585 0.000 0.893 143 L HN 0.195 nan 8.230 nan 0.000 0.432 144 I N -0.799 119.529 120.570 -0.402 0.000 2.179 144 I HA -0.291 3.878 4.170 -0.003 0.000 0.242 144 I C 2.487 178.386 176.117 -0.363 0.000 1.088 144 I CA 1.765 62.804 61.300 -0.435 0.000 1.357 144 I CB -1.087 36.636 38.000 -0.462 0.000 1.051 144 I HN 0.130 nan 8.210 nan 0.000 0.409 145 F N 1.228 121.034 119.950 -0.239 0.000 2.202 145 F HA -0.164 4.362 4.527 -0.002 0.000 0.301 145 F C 2.648 178.378 175.800 -0.116 0.000 1.082 145 F CA 1.287 59.138 58.000 -0.249 0.000 1.313 145 F CB -0.537 38.205 39.000 -0.430 0.000 1.024 145 F HN 0.050 nan 8.300 nan 0.000 0.495 146 R N -0.466 120.064 120.500 0.050 0.000 2.236 146 R HA 0.025 4.363 4.340 -0.003 0.000 0.208 146 R C 0.774 177.065 176.300 -0.014 0.000 1.036 146 R CA 0.799 56.917 56.100 0.030 0.000 1.001 146 R CB -0.147 30.152 30.300 -0.001 0.000 0.896 146 R HN 0.260 nan 8.270 nan 0.000 0.464 147 N N 0.551 119.205 118.700 -0.076 0.000 2.197 147 N HA 0.138 4.876 4.740 -0.003 0.000 0.228 147 N C -0.207 175.262 175.510 -0.070 0.000 1.212 147 N CA 0.091 53.090 53.050 -0.086 0.000 0.883 147 N CB 1.160 39.556 38.487 -0.151 0.000 1.107 147 N HN 0.204 nan 8.380 nan 0.000 0.519 148 I N -2.552 117.989 120.570 -0.048 0.000 2.785 148 I HA 0.566 4.734 4.170 -0.003 0.000 0.302 148 I C -0.825 175.364 176.117 0.121 0.000 1.069 148 I CA -0.877 60.433 61.300 0.016 0.000 1.045 148 I CB 2.600 40.538 38.000 -0.104 0.000 1.236 148 I HN -0.332 nan 8.210 nan 0.000 0.429 149 K N 5.032 125.548 120.400 0.193 0.000 2.471 149 K HA 0.552 4.870 4.320 -0.003 0.000 0.252 149 K C -1.220 175.459 176.600 0.132 0.000 0.938 149 K CA -0.686 55.687 56.287 0.144 0.000 0.796 149 K CB 1.954 34.488 32.500 0.057 0.000 1.161 149 K HN 0.760 nan 8.250 nan 0.000 0.425 150 L N 3.756 124.948 121.223 -0.052 0.000 2.506 150 L HA 0.097 4.435 4.340 -0.003 0.000 0.281 150 L C 0.936 177.641 176.870 -0.275 0.000 1.228 150 L CA -0.122 54.477 54.840 -0.401 0.000 0.850 150 L CB 0.228 41.958 42.059 -0.549 0.000 1.110 150 L HN 0.553 nan 8.230 nan 0.000 0.496 151 R N 1.321 121.620 120.500 -0.335 0.000 2.640 151 R HA -0.051 4.287 4.340 -0.003 0.000 0.270 151 R C 1.498 177.691 176.300 -0.179 0.000 1.024 151 R CA 0.577 56.546 56.100 -0.219 0.000 1.085 151 R CB 0.403 30.567 30.300 -0.227 0.000 0.963 151 R HN 0.859 nan 8.270 nan 0.000 0.426 152 S N 1.896 117.522 115.700 -0.123 0.000 2.400 152 S HA -0.183 4.285 4.470 -0.003 0.000 0.232 152 S C 1.335 175.876 174.600 -0.097 0.000 1.025 152 S CA 1.341 59.482 58.200 -0.099 0.000 0.993 152 S CB -0.102 63.056 63.200 -0.070 0.000 0.808 152 S HN 0.695 nan 8.310 nan 0.000 0.478 153 E N 1.798 121.938 120.200 -0.099 0.000 2.150 153 E HA -0.077 4.271 4.350 -0.003 0.000 0.193 153 E C 2.091 178.636 176.600 -0.090 0.000 0.985 153 E CA 1.023 57.374 56.400 -0.082 0.000 0.814 153 E CB -0.634 29.021 29.700 -0.074 0.000 0.752 153 E HN 0.653 nan 8.360 nan 0.000 0.466 154 I N 0.809 121.299 120.570 -0.133 0.000 2.400 154 I HA -0.113 4.055 4.170 -0.003 0.000 0.248 154 I C 2.783 178.805 176.117 -0.159 0.000 1.109 154 I CA 0.544 61.751 61.300 -0.156 0.000 1.425 154 I CB -0.246 37.608 38.000 -0.242 0.000 1.094 154 I HN -0.050 nan 8.210 nan 0.000 0.425 155 R N 1.086 121.483 120.500 -0.172 0.000 2.105 155 R HA -0.150 4.189 4.340 -0.003 0.000 0.239 155 R C 2.414 178.658 176.300 -0.094 0.000 1.135 155 R CA 1.569 57.581 56.100 -0.146 0.000 0.967 155 R CB -0.475 29.746 30.300 -0.132 0.000 0.861 155 R HN 0.366 nan 8.270 nan 0.000 0.442 156 A N 1.146 123.921 122.820 -0.075 0.000 1.969 156 A HA -0.152 4.167 4.320 -0.003 0.000 0.218 156 A C 2.081 179.648 177.584 -0.029 0.000 1.169 156 A CA 1.075 53.084 52.037 -0.046 0.000 0.635 156 A CB -0.274 18.703 19.000 -0.039 0.000 0.810 156 A HN 0.225 nan 8.150 nan 0.000 0.445 157 R N -0.569 119.912 120.500 -0.031 0.000 2.075 157 R HA 0.010 4.348 4.340 -0.003 0.000 0.232 157 R C 1.966 178.269 176.300 0.006 0.000 1.126 157 R CA 1.515 57.613 56.100 -0.004 0.000 0.963 157 R CB -0.462 29.837 30.300 -0.001 0.000 0.858 157 R HN 0.543 nan 8.270 nan 0.000 0.435 158 I N 1.139 121.691 120.570 -0.030 0.000 2.208 158 I HA -0.299 3.869 4.170 -0.003 0.000 0.245 158 I C 1.589 177.696 176.117 -0.015 0.000 1.097 158 I CA 1.315 62.594 61.300 -0.036 0.000 1.363 158 I CB -0.311 37.640 38.000 -0.082 0.000 1.051 158 I HN 0.139 nan 8.210 nan 0.000 0.413 159 D N 1.065 121.451 120.400 -0.023 0.000 2.097 159 D HA -0.165 4.473 4.640 -0.003 0.000 0.195 159 D C 2.273 178.605 176.300 0.053 0.000 0.989 159 D CA 1.685 55.685 54.000 -0.000 0.000 0.827 159 D CB -0.341 40.443 40.800 -0.026 0.000 0.966 159 D HN 0.354 nan 8.370 nan 0.000 0.456 160 A N 0.759 123.600 122.820 0.034 0.000 1.883 160 A HA -0.149 4.169 4.320 -0.003 0.000 0.217 160 A C 2.438 180.059 177.584 0.061 0.000 1.186 160 A CA 1.112 53.171 52.037 0.038 0.000 0.624 160 A CB -0.897 18.119 19.000 0.027 0.000 0.822 160 A HN 0.209 nan 8.150 nan 0.000 0.444 161 L N -2.341 118.943 121.223 0.101 0.000 2.083 161 L HA -0.197 4.142 4.340 -0.003 0.000 0.209 161 L C 2.560 179.552 176.870 0.202 0.000 1.083 161 L CA 1.749 56.706 54.840 0.196 0.000 0.752 161 L CB -0.628 41.552 42.059 0.202 0.000 0.899 161 L HN 0.583 nan 8.230 nan 0.000 0.433 162 Y N 1.092 121.375 120.300 -0.028 0.000 2.114 162 Y HA -0.332 4.216 4.550 -0.004 0.000 0.284 162 Y C 2.674 178.615 175.900 0.068 0.000 1.143 162 Y CA 2.085 60.150 58.100 -0.059 0.000 1.135 162 Y CB -0.043 38.303 38.460 -0.190 0.000 0.980 162 Y HN 0.177 nan 8.280 nan 0.000 0.499 163 E N 0.691 120.961 120.200 0.116 0.000 2.085 163 E HA -0.225 4.123 4.350 -0.003 0.000 0.194 163 E C 1.815 178.354 176.600 -0.101 0.000 0.994 163 E CA 2.146 58.558 56.400 0.019 0.000 0.801 163 E CB -0.270 29.456 29.700 0.043 0.000 0.743 163 E HN 0.666 nan 8.360 nan 0.000 0.453 164 E N -1.545 118.564 120.200 -0.151 0.000 2.208 164 E HA -0.101 4.248 4.350 -0.003 0.000 0.193 164 E C 1.481 177.705 176.600 -0.626 0.000 0.988 164 E CA 1.103 57.271 56.400 -0.387 0.000 0.828 164 E CB 0.076 29.487 29.700 -0.481 0.000 0.763 164 E HN 0.456 nan 8.360 nan 0.000 0.478 165 H N -2.865 116.097 119.070 -0.179 0.000 2.916 165 H HA 0.128 4.682 4.556 -0.003 0.000 0.229 165 H C 1.211 176.371 175.328 -0.281 0.000 0.917 165 H CA 0.129 55.918 56.048 -0.432 0.000 1.048 165 H CB 0.217 29.413 29.762 -0.943 0.000 1.417 165 H HN 0.075 nan 8.280 nan 0.000 0.445 166 F N 1.751 121.523 119.950 -0.297 0.000 2.262 166 F HA 0.084 4.609 4.527 -0.003 0.000 0.292 166 F C 1.591 177.092 175.800 -0.498 0.000 1.081 166 F CA 0.418 58.158 58.000 -0.433 0.000 1.355 166 F CB -0.004 38.478 39.000 -0.863 0.000 1.069 166 F HN -0.137 nan 8.300 nan 0.000 0.506 167 S N -0.220 115.198 115.700 -0.471 0.000 2.546 167 S HA 0.346 4.815 4.470 -0.003 0.000 0.290 167 S C 1.154 175.545 174.600 -0.348 0.000 1.290 167 S CA 0.666 58.684 58.200 -0.303 0.000 1.069 167 S CB 0.024 63.125 63.200 -0.165 0.000 0.846 167 S HN 0.835 nan 8.310 nan 0.000 0.495 168 G N 3.757 112.361 108.800 -0.327 0.000 2.176 168 G HA2 -0.160 3.799 3.960 -0.003 0.000 0.253 168 G HA3 -0.160 3.799 3.960 -0.003 0.000 0.253 168 G C 0.055 174.556 174.900 -0.665 0.000 0.979 168 G CA 0.414 45.207 45.100 -0.512 0.000 0.641 168 G HN 0.847 nan 8.290 nan 0.000 0.530 169 H N -0.414 118.609 119.070 -0.078 0.000 2.894 169 H HA 0.686 5.240 4.556 -0.003 0.000 0.368 169 H C -0.800 174.483 175.328 -0.076 0.000 1.181 169 H CA -0.243 55.749 56.048 -0.093 0.000 1.146 169 H CB 1.693 31.363 29.762 -0.153 0.000 1.839 169 H HN 0.093 nan 8.280 nan 0.000 0.557 170 S N 2.049 117.774 115.700 0.041 0.000 2.438 170 S HA 0.342 4.810 4.470 -0.003 0.000 0.316 170 S C 0.149 174.641 174.600 -0.179 0.000 1.084 170 S CA -0.657 57.521 58.200 -0.037 0.000 1.107 170 S CB 0.042 63.222 63.200 -0.034 0.000 0.981 170 S HN 0.249 nan 8.310 nan 0.000 0.466 171 I N 3.914 124.398 120.570 -0.143 0.000 2.359 171 I HA 0.399 4.568 4.170 -0.003 0.000 0.294 171 I C -0.024 176.005 176.117 -0.146 0.000 0.987 171 I CA -0.773 60.403 61.300 -0.206 0.000 1.225 171 I CB 1.180 38.934 38.000 -0.410 0.000 1.366 171 I HN 0.540 nan 8.210 nan 0.000 0.466 172 I N 5.250 125.712 120.570 -0.179 0.000 2.297 172 I HA 0.317 4.485 4.170 -0.003 0.000 0.291 172 I C 0.877 176.966 176.117 -0.047 0.000 1.033 172 I CA -0.170 61.062 61.300 -0.113 0.000 1.253 172 I CB 1.283 39.179 38.000 -0.173 0.000 1.396 172 I HN 0.639 nan 8.210 nan 0.000 0.476 173 G N 5.657 114.487 108.800 0.050 0.000 2.377 173 G HA2 0.562 4.521 3.960 -0.003 0.000 0.299 173 G HA3 0.562 4.521 3.960 -0.003 0.000 0.299 173 G C -0.736 174.168 174.900 0.007 0.000 1.150 173 G CA -0.255 44.903 45.100 0.097 0.000 0.847 173 G HN 0.363 nan 8.290 nan 0.000 0.501 174 V N 2.538 122.404 119.914 -0.081 0.000 2.482 174 V HA 0.263 4.381 4.120 -0.003 0.000 0.295 174 V C -0.896 175.183 176.094 -0.025 0.000 1.026 174 V CA -0.898 61.362 62.300 -0.067 0.000 0.856 174 V CB 1.356 33.086 31.823 -0.155 0.000 1.001 174 V HN 0.928 nan 8.190 nan 0.000 0.424 175 H N 4.203 123.260 119.070 -0.023 0.000 2.504 175 H HA 0.716 5.270 4.556 -0.003 0.000 0.322 175 H C -1.139 174.208 175.328 0.031 0.000 1.055 175 H CA -0.623 55.412 56.048 -0.021 0.000 1.231 175 H CB 1.723 31.534 29.762 0.081 0.000 1.417 175 H HN 0.385 nan 8.280 nan 0.000 0.472 176 V N 6.773 126.475 119.914 -0.352 0.000 2.349 176 V HA 0.325 4.443 4.120 -0.003 0.000 0.284 176 V C -0.013 175.848 176.094 -0.388 0.000 1.014 176 V CA -0.869 61.283 62.300 -0.247 0.000 0.826 176 V CB 0.751 32.486 31.823 -0.147 0.000 1.009 176 V HN 0.668 nan 8.190 nan 0.000 0.431 177 R N 4.923 125.183 120.500 -0.400 0.000 2.294 177 R HA 0.653 4.991 4.340 -0.003 0.000 0.319 177 R C -0.293 176.009 176.300 0.002 0.000 0.984 177 R CA -0.160 55.780 56.100 -0.267 0.000 0.861 177 R CB 0.561 30.720 30.300 -0.236 0.000 1.104 177 R HN 0.980 nan 8.270 nan 0.000 0.451 192 A N 0.839 123.245 122.820 -0.690 0.000 1.930 192 A HA -0.040 4.278 4.320 -0.003 0.000 0.217 192 A C 1.424 178.766 177.584 -0.402 0.000 1.175 192 A CA 2.472 53.984 52.037 -0.875 0.000 0.627 192 A CB -0.841 17.416 19.000 -1.237 0.000 0.815 192 A HN 0.469 nan 8.150 nan 0.000 0.443 193 D N 0.240 120.482 120.400 -0.264 0.000 2.097 193 D HA -0.116 4.523 4.640 -0.003 0.000 0.197 193 D C 2.523 178.730 176.300 -0.156 0.000 0.984 193 D CA 1.858 55.751 54.000 -0.178 0.000 0.826 193 D CB -0.464 40.259 40.800 -0.128 0.000 0.973 193 D HN 0.562 nan 8.370 nan 0.000 0.460 194 S N 0.606 116.220 115.700 -0.143 0.000 2.382 194 S HA -0.145 4.323 4.470 -0.003 0.000 0.228 194 S C 1.850 176.387 174.600 -0.106 0.000 1.027 194 S CA 0.840 58.951 58.200 -0.149 0.000 0.991 194 S CB -0.409 62.726 63.200 -0.108 0.000 0.823 194 S HN 0.277 nan 8.310 nan 0.000 0.469 195 E N 0.992 121.132 120.200 -0.100 0.000 2.031 195 E HA -0.080 4.268 4.350 -0.003 0.000 0.193 195 E C 2.099 178.661 176.600 -0.063 0.000 0.994 195 E CA 1.195 57.549 56.400 -0.077 0.000 0.800 195 E CB -0.354 29.283 29.700 -0.105 0.000 0.752 195 E HN 0.414 nan 8.360 nan 0.000 0.447 196 L N 1.113 122.275 121.223 -0.102 0.000 2.042 196 L HA -0.174 4.164 4.340 -0.003 0.000 0.210 196 L C 2.211 179.071 176.870 -0.018 0.000 1.076 196 L CA 2.087 56.892 54.840 -0.057 0.000 0.749 196 L CB -0.541 41.451 42.059 -0.111 0.000 0.893 196 L HN 0.045 nan 8.230 nan 0.000 0.432 197 A N -0.783 122.010 122.820 -0.044 0.000 1.902 197 A HA -0.188 4.130 4.320 -0.003 0.000 0.217 197 A C 2.240 179.748 177.584 -0.127 0.000 1.181 197 A CA 1.827 53.863 52.037 -0.002 0.000 0.623 197 A CB -0.999 18.020 19.000 0.030 0.000 0.818 197 A HN 0.488 nan 8.150 nan 0.000 0.443 198 L N -0.800 120.368 121.223 -0.092 0.000 2.046 198 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 198 L C 2.343 179.196 176.870 -0.028 0.000 1.077 198 L CA 2.848 57.638 54.840 -0.083 0.000 0.747 198 L CB -0.846 41.197 42.059 -0.027 0.000 0.896 198 L HN 0.621 nan 8.230 nan 0.000 0.432 199 H N -0.641 118.388 119.070 -0.068 0.000 2.352 199 H HA -0.195 4.360 4.556 -0.003 0.000 0.299 199 H C 2.215 177.547 175.328 0.007 0.000 1.097 199 H CA 2.399 58.433 56.048 -0.024 0.000 1.311 199 H CB -0.020 29.725 29.762 -0.028 0.000 1.377 199 H HN 0.528 nan 8.280 nan 0.000 0.504 200 Q N -0.602 119.150 119.800 -0.079 0.000 2.084 200 Q HA -0.110 4.228 4.340 -0.003 0.000 0.202 200 Q C 2.567 178.578 176.000 0.017 0.000 0.978 200 Q CA 1.617 57.393 55.803 -0.045 0.000 0.844 200 Q CB -0.005 28.597 28.738 -0.227 0.000 0.898 200 Q HN 0.344 nan 8.270 nan 0.000 0.426 201 V N 0.339 120.075 119.914 -0.297 0.000 2.332 201 V HA -0.338 3.780 4.120 -0.003 0.000 0.248 201 V C 2.344 178.355 176.094 -0.139 0.000 1.055 201 V CA 1.603 63.693 62.300 -0.350 0.000 1.038 201 V CB -0.579 30.922 31.823 -0.538 0.000 0.651 201 V HN 0.528 nan 8.190 nan 0.000 0.450 202 C N -0.565 118.703 119.300 -0.053 0.000 2.429 202 C HA -0.178 4.281 4.460 -0.003 0.000 0.277 202 C C 2.858 177.887 174.990 0.066 0.000 1.262 202 C CA 0.831 59.924 59.018 0.125 0.000 1.733 202 C CB -0.958 26.900 27.740 0.197 0.000 2.010 202 C HN 0.490 nan 8.230 nan 0.000 0.483 203 M N 1.342 120.905 119.600 -0.062 0.000 2.108 203 M HA -0.112 4.366 4.480 -0.003 0.000 0.261 203 M C 2.477 178.765 176.300 -0.019 0.000 1.066 203 M CA 2.111 57.385 55.300 -0.042 0.000 1.107 203 M CB -1.791 30.766 32.600 -0.071 0.000 1.356 203 M HN 0.443 nan 8.290 nan 0.000 0.406 204 A N 0.307 123.124 122.820 -0.005 0.000 1.902 204 A HA -0.125 4.193 4.320 -0.003 0.000 0.217 204 A C 2.302 179.829 177.584 -0.096 0.000 1.181 204 A CA 1.424 53.427 52.037 -0.058 0.000 0.623 204 A CB -0.839 18.173 19.000 0.020 0.000 0.818 204 A HN 0.464 nan 8.150 nan 0.000 0.443 205 I N -0.869 119.597 120.570 -0.173 0.000 2.226 205 I HA -0.274 3.894 4.170 -0.003 0.000 0.245 205 I C 2.759 178.754 176.117 -0.204 0.000 1.100 205 I CA 1.366 62.466 61.300 -0.333 0.000 1.374 205 I CB -0.356 37.150 38.000 -0.822 0.000 1.057 205 I HN 0.289 nan 8.210 nan 0.000 0.413 206 R N 0.793 121.268 120.500 -0.042 0.000 2.091 206 R HA -0.228 4.110 4.340 -0.003 0.000 0.238 206 R C 2.339 178.658 176.300 0.031 0.000 1.136 206 R CA 1.597 57.744 56.100 0.079 0.000 0.959 206 R CB -0.384 29.998 30.300 0.137 0.000 0.856 206 R HN 0.329 nan 8.270 nan 0.000 0.437 207 K N 0.764 121.162 120.400 -0.003 0.000 2.026 207 K HA -0.130 4.188 4.320 -0.003 0.000 0.208 207 K C 2.104 178.711 176.600 0.012 0.000 1.048 207 K CA 1.507 57.790 56.287 -0.007 0.000 0.929 207 K CB -0.131 32.342 32.500 -0.045 0.000 0.713 207 K HN 0.165 nan 8.250 nan 0.000 0.439 208 A N 1.375 124.199 122.820 0.006 0.000 1.902 208 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 208 A C 1.897 179.575 177.584 0.156 0.000 1.181 208 A CA 1.644 53.722 52.037 0.069 0.000 0.623 208 A CB -0.343 18.670 19.000 0.020 0.000 0.818 208 A HN 0.334 nan 8.150 nan 0.000 0.443 209 K N -0.489 119.958 120.400 0.078 0.000 2.288 209 K HA 0.075 4.393 4.320 -0.003 0.000 0.201 209 K C 1.930 178.624 176.600 0.157 0.000 1.048 209 K CA 0.748 57.103 56.287 0.113 0.000 0.956 209 K CB -0.164 32.367 32.500 0.051 0.000 0.746 209 K HN 0.446 nan 8.250 nan 0.000 0.461 210 A N 1.053 123.937 122.820 0.106 0.000 2.167 210 A HA 0.062 4.381 4.320 -0.003 0.000 0.214 210 A C 0.922 178.533 177.584 0.046 0.000 1.151 210 A CA 0.263 52.343 52.037 0.072 0.000 0.735 210 A CB -0.211 18.816 19.000 0.044 0.000 0.802 210 A HN 0.089 nan 8.150 nan 0.000 0.467 211 L N 0.143 121.390 121.223 0.040 0.000 2.472 211 L HA 0.184 4.522 4.340 -0.003 0.000 0.260 211 L C 0.382 177.127 176.870 -0.209 0.000 1.209 211 L CA -0.373 54.390 54.840 -0.128 0.000 0.817 211 L CB 0.681 42.589 42.059 -0.251 0.000 1.106 211 L HN 0.054 nan 8.230 nan 0.000 0.479 212 S N -0.247 115.256 115.700 -0.329 0.000 2.508 212 S HA 0.577 5.045 4.470 -0.003 0.000 0.284 212 S C -1.027 173.290 174.600 -0.472 0.000 1.192 212 S CA -0.373 57.690 58.200 -0.229 0.000 1.070 212 S CB 0.701 63.831 63.200 -0.117 0.000 1.004 212 S HN 0.233 nan 8.310 nan 0.000 0.493 213 Y N 1.728 122.034 120.300 0.011 0.000 2.545 213 Y HA 0.398 4.948 4.550 0.001 0.000 0.348 213 Y C -1.408 174.501 175.900 0.015 0.000 1.002 213 Y CA -1.822 56.287 58.100 0.014 0.000 1.039 213 Y CB 1.007 39.477 38.460 0.018 0.000 1.271 213 Y HN 0.461 nan 8.280 nan 0.000 0.467 214 P HA 0.059 nan 4.420 nan 0.000 0.227 214 P C -0.642 176.710 177.300 0.087 0.000 1.161 214 P CA 0.938 64.096 63.100 0.096 0.000 0.788 214 P CB 0.922 32.665 31.700 0.072 0.000 0.822 215 K N -0.279 120.186 120.400 0.108 0.000 2.395 215 K HA 0.526 4.844 4.320 -0.003 0.000 0.245 215 K C -2.871 173.782 176.600 0.089 0.000 1.017 215 K CA -2.579 53.751 56.287 0.071 0.000 0.852 215 K CB 1.117 33.638 32.500 0.034 0.000 1.311 215 K HN -0.257 nan 8.250 nan 0.000 0.452 216 P HA 0.010 nan 4.420 nan 0.000 0.266 216 P C -0.758 176.572 177.300 0.051 0.000 1.195 216 P CA -0.245 62.914 63.100 0.098 0.000 0.768 216 P CB 0.475 32.263 31.700 0.146 0.000 0.838 217 V N 4.634 124.524 119.914 -0.042 0.000 2.607 217 V HA 0.280 4.399 4.120 -0.003 0.000 0.289 217 V C 0.545 176.554 176.094 -0.141 0.000 1.053 217 V CA 0.140 62.346 62.300 -0.156 0.000 0.996 217 V CB 0.785 32.479 31.823 -0.216 0.000 0.995 217 V HN 0.520 nan 8.190 nan 0.000 0.476 218 K N 2.682 122.988 120.400 -0.156 0.000 2.480 218 K HA 0.766 5.085 4.320 -0.003 0.000 0.258 218 K C -1.738 174.827 176.600 -0.060 0.000 0.990 218 K CA -0.863 55.381 56.287 -0.071 0.000 0.857 218 K CB 2.629 35.099 32.500 -0.050 0.000 1.384 218 K HN 0.327 nan 8.250 nan 0.000 0.446 219 V N 2.235 122.138 119.914 -0.019 0.000 2.378 219 V HA 0.317 4.435 4.120 -0.003 0.000 0.288 219 V C -1.207 174.709 176.094 -0.298 0.000 1.016 219 V CA -0.702 61.513 62.300 -0.141 0.000 0.840 219 V CB 0.856 32.575 31.823 -0.174 0.000 0.994 219 V HN 0.578 nan 8.190 nan 0.000 0.431 220 F N 7.089 126.678 119.950 -0.601 0.000 2.361 220 F HA 0.690 5.215 4.527 -0.003 0.000 0.364 220 F C -0.718 174.805 175.800 -0.462 0.000 1.120 220 F CA -1.250 56.182 58.000 -0.946 0.000 1.102 220 F CB 1.235 39.796 39.000 -0.733 0.000 1.183 220 F HN 0.390 nan 8.300 nan 0.000 0.476 221 L N 7.166 127.951 121.223 -0.730 0.000 2.295 221 L HA 0.520 4.858 4.340 -0.003 0.000 0.285 221 L C -1.308 175.178 176.870 -0.640 0.000 1.035 221 L CA -0.275 54.238 54.840 -0.546 0.000 0.806 221 L CB 1.021 42.896 42.059 -0.307 0.000 1.214 221 L HN 0.750 nan 8.230 nan 0.000 0.426 222 C N 3.719 122.741 119.300 -0.464 0.000 2.335 222 C HA 0.737 5.195 4.460 -0.003 0.000 0.318 222 C C 0.225 175.147 174.990 -0.113 0.000 1.150 222 C CA -0.507 58.348 59.018 -0.271 0.000 1.466 222 C CB 0.261 27.909 27.740 -0.154 0.000 2.024 222 C HN 0.887 nan 8.230 nan 0.000 0.429 223 T N 0.894 115.371 114.554 -0.128 0.000 2.900 223 T HA 0.349 4.697 4.350 -0.003 0.000 0.303 223 T C 0.392 175.020 174.700 -0.120 0.000 1.142 223 T CA -0.345 61.672 62.100 -0.139 0.000 1.007 223 T CB 1.227 70.007 68.868 -0.146 0.000 1.156 223 T HN 0.667 nan 8.240 nan 0.000 0.490 224 D N 1.333 121.642 120.400 -0.152 0.000 2.349 224 D HA 0.128 4.766 4.640 -0.003 0.000 0.215 224 D C 0.671 176.886 176.300 -0.141 0.000 1.016 224 D CA 0.080 54.005 54.000 -0.125 0.000 0.870 224 D CB 0.149 40.869 40.800 -0.133 0.000 0.917 224 D HN 0.247 nan 8.370 nan 0.000 0.524 225 S N -0.602 114.990 115.700 -0.180 0.000 2.433 225 S HA 0.589 5.058 4.470 -0.003 0.000 0.310 225 S C 1.037 175.597 174.600 -0.068 0.000 1.097 225 S CA -0.245 57.864 58.200 -0.150 0.000 1.103 225 S CB 1.288 64.351 63.200 -0.228 0.000 0.992 225 S HN 0.190 nan 8.310 nan 0.000 0.469 226 A N 4.486 127.285 122.820 -0.035 0.000 1.969 226 A HA -0.055 4.264 4.320 -0.003 0.000 0.218 226 A C 1.954 179.538 177.584 -0.000 0.000 1.169 226 A CA 1.390 53.420 52.037 -0.011 0.000 0.635 226 A CB -0.558 18.442 19.000 0.000 0.000 0.810 226 A HN 0.778 nan 8.150 nan 0.000 0.445 227 Q N -0.442 119.364 119.800 0.010 0.000 2.049 227 Q HA -0.044 4.295 4.340 -0.003 0.000 0.198 227 Q C 2.142 178.158 176.000 0.027 0.000 0.971 227 Q CA 1.618 57.437 55.803 0.027 0.000 0.833 227 Q CB -0.732 28.035 28.738 0.049 0.000 0.896 227 Q HN 0.414 nan 8.270 nan 0.000 0.434 228 V N 0.709 120.640 119.914 0.029 0.000 2.287 228 V HA -0.248 3.870 4.120 -0.003 0.000 0.248 228 V C 2.113 178.201 176.094 -0.010 0.000 1.053 228 V CA 1.594 63.903 62.300 0.014 0.000 1.027 228 V CB -0.720 31.109 31.823 0.010 0.000 0.646 228 V HN 0.309 nan 8.190 nan 0.000 0.447 229 L N 0.696 121.905 121.223 -0.023 0.000 1.990 229 L HA -0.220 4.118 4.340 -0.003 0.000 0.213 229 L C 2.136 179.007 176.870 0.001 0.000 1.072 229 L CA 2.267 57.092 54.840 -0.024 0.000 0.755 229 L CB -1.053 40.991 42.059 -0.025 0.000 0.889 229 L HN 0.319 nan 8.230 nan 0.000 0.432 230 D N -0.884 119.521 120.400 0.008 0.000 2.123 230 D HA -0.211 4.427 4.640 -0.003 0.000 0.196 230 D C 2.216 178.527 176.300 0.019 0.000 0.992 230 D CA 1.547 55.556 54.000 0.016 0.000 0.833 230 D CB -0.138 40.671 40.800 0.016 0.000 0.954 230 D HN 0.550 nan 8.370 nan 0.000 0.455 231 Q N 0.077 119.889 119.800 0.020 0.000 2.016 231 Q HA -0.058 4.280 4.340 -0.003 0.000 0.200 231 Q C 2.450 178.475 176.000 0.042 0.000 0.978 231 Q CA 0.797 56.613 55.803 0.022 0.000 0.833 231 Q CB -0.049 28.702 28.738 0.021 0.000 0.895 231 Q HN 0.107 nan 8.270 nan 0.000 0.427 232 V N 0.612 120.560 119.914 0.057 0.000 2.407 232 V HA -0.258 3.860 4.120 -0.003 0.000 0.248 232 V C 2.111 178.300 176.094 0.158 0.000 1.055 232 V CA 1.930 64.311 62.300 0.134 0.000 1.049 232 V CB -0.517 31.341 31.823 0.058 0.000 0.662 232 V HN 0.301 nan 8.190 nan 0.000 0.455 233 S N 0.643 116.389 115.700 0.078 0.000 2.399 233 S HA -0.100 4.368 4.470 -0.003 0.000 0.231 233 S C 1.928 176.564 174.600 0.060 0.000 1.022 233 S CA 1.278 59.521 58.200 0.073 0.000 0.983 233 S CB -0.419 62.809 63.200 0.046 0.000 0.803 233 S HN 0.703 nan 8.310 nan 0.000 0.480 234 G N 0.200 109.019 108.800 0.031 0.000 2.813 234 G HA2 0.156 4.114 3.960 -0.003 0.000 0.209 234 G HA3 0.156 4.114 3.960 -0.003 0.000 0.209 234 G C 1.056 175.921 174.900 -0.058 0.000 1.150 234 G CA 0.036 45.133 45.100 -0.005 0.000 0.785 234 G HN 0.432 nan 8.290 nan 0.000 0.535 235 L N -1.175 119.997 121.223 -0.085 0.000 2.590 235 L HA 0.467 4.805 4.340 -0.003 0.000 0.227 235 L C -0.340 176.103 176.870 -0.712 0.000 1.099 235 L CA 0.006 54.633 54.840 -0.354 0.000 0.872 235 L CB 0.375 42.209 42.059 -0.375 0.000 1.088 235 L HN 0.014 nan 8.230 nan 0.000 0.479 236 F N -0.409 119.531 119.950 -0.016 0.000 2.613 236 F HA 0.494 5.019 4.527 -0.003 0.000 0.310 236 F C -2.314 173.479 175.800 -0.012 0.000 1.085 236 F CA -2.340 55.650 58.000 -0.017 0.000 0.945 236 F CB 1.206 40.189 39.000 -0.028 0.000 1.298 236 F HN -0.297 nan 8.300 nan 0.000 0.455 237 P HA 0.201 nan 4.420 nan 0.000 0.276 237 P C -0.754 176.603 177.300 0.096 0.000 1.244 237 P CA -0.107 63.052 63.100 0.098 0.000 0.801 237 P CB 0.950 32.688 31.700 0.063 0.000 1.006 238 D N -1.662 118.780 120.400 0.069 0.000 2.800 238 D HA -0.098 4.540 4.640 -0.003 0.000 0.232 238 D C -0.341 176.035 176.300 0.127 0.000 1.137 238 D CA 0.566 54.605 54.000 0.065 0.000 0.718 238 D CB -1.801 39.001 40.800 0.004 0.000 1.084 238 D HN 0.100 nan 8.370 nan 0.000 0.432 239 V N 1.061 121.048 119.914 0.123 0.000 2.465 239 V HA 0.588 4.706 4.120 -0.003 0.000 0.279 239 V C 0.374 176.575 176.094 0.178 0.000 1.045 239 V CA -0.319 62.038 62.300 0.094 0.000 0.938 239 V CB 0.876 32.730 31.823 0.050 0.000 0.986 239 V HN 0.210 nan 8.190 nan 0.000 0.467 240 F N 2.693 122.631 119.950 -0.020 0.000 2.629 240 F HA 1.006 5.530 4.527 -0.004 0.000 0.316 240 F C -0.360 175.468 175.800 0.048 0.000 1.081 240 F CA -1.211 56.771 58.000 -0.030 0.000 0.954 240 F CB 1.667 40.568 39.000 -0.165 0.000 1.337 240 F HN 0.640 nan 8.300 nan 0.000 0.474 241 A N 0.945 123.824 122.820 0.099 0.000 2.594 241 A HA 0.721 5.039 4.320 -0.003 0.000 0.291 241 A C -1.679 176.050 177.584 0.240 0.000 1.105 241 A CA -0.930 51.156 52.037 0.081 0.000 0.694 241 A CB 1.379 20.365 19.000 -0.024 0.000 1.291 241 A HN 0.889 nan 8.150 nan 0.000 0.410 242 V N 2.617 122.707 119.914 0.293 0.000 2.508 242 V HA 0.278 4.396 4.120 -0.003 0.000 0.281 242 V C -1.926 174.267 176.094 0.166 0.000 1.041 242 V CA -0.707 61.751 62.300 0.262 0.000 1.016 242 V CB 0.414 32.409 31.823 0.286 0.000 0.984 242 V HN 0.782 nan 8.190 nan 0.000 0.478 243 P HA 0.351 nan 4.420 nan 0.000 0.269 243 P C -0.516 176.840 177.300 0.095 0.000 1.209 243 P CA -0.272 62.894 63.100 0.110 0.000 0.776 243 P CB 0.486 32.251 31.700 0.107 0.000 0.876 257 A N 1.516 124.364 122.820 0.048 0.000 1.892 257 A HA -0.134 4.184 4.320 -0.003 0.000 0.218 257 A C 1.584 179.210 177.584 0.070 0.000 1.188 257 A CA 2.402 54.474 52.037 0.058 0.000 0.631 257 A CB -0.938 18.088 19.000 0.043 0.000 0.822 257 A HN 0.671 nan 8.150 nan 0.000 0.447 258 E N -0.371 119.861 120.200 0.054 0.000 2.118 258 E HA -0.211 4.137 4.350 -0.003 0.000 0.195 258 E C 2.090 178.734 176.600 0.073 0.000 0.992 258 E CA 1.685 58.116 56.400 0.052 0.000 0.804 258 E CB -0.419 29.303 29.700 0.037 0.000 0.741 258 E HN 0.881 nan 8.360 nan 0.000 0.458 259 M N -0.875 118.771 119.600 0.076 0.000 2.419 259 M HA 0.110 4.589 4.480 -0.003 0.000 0.264 259 M C 1.979 178.358 176.300 0.132 0.000 1.082 259 M CA 1.781 57.134 55.300 0.090 0.000 1.119 259 M CB -0.016 32.626 32.600 0.071 0.000 1.398 259 M HN 0.082 nan 8.290 nan 0.000 0.453 260 G N 1.734 110.625 108.800 0.152 0.000 2.394 260 G HA2 -0.074 3.884 3.960 -0.003 0.000 0.215 260 G HA3 -0.074 3.884 3.960 -0.003 0.000 0.215 260 G C 1.453 176.550 174.900 0.328 0.000 1.165 260 G CA 0.604 45.849 45.100 0.241 0.000 0.784 260 G HN 0.417 nan 8.290 nan 0.000 0.535 261 I N 1.233 121.959 120.570 0.260 0.000 2.226 261 I HA -0.099 4.069 4.170 -0.003 0.000 0.245 261 I C 2.554 178.822 176.117 0.251 0.000 1.100 261 I CA 1.361 62.836 61.300 0.291 0.000 1.374 261 I CB -0.882 37.175 38.000 0.095 0.000 1.057 261 I HN 0.224 nan 8.210 nan 0.000 0.413 262 E N 1.486 121.780 120.200 0.156 0.000 2.110 262 E HA -0.136 4.212 4.350 -0.003 0.000 0.193 262 E C 2.243 178.908 176.600 0.109 0.000 0.988 262 E CA 1.493 57.962 56.400 0.115 0.000 0.804 262 E CB -0.590 29.162 29.700 0.086 0.000 0.745 262 E HN 0.412 nan 8.360 nan 0.000 0.458 263 G N -0.168 108.714 108.800 0.137 0.000 2.418 263 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.217 263 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.217 263 G C 1.632 176.477 174.900 -0.090 0.000 1.158 263 G CA 0.745 45.921 45.100 0.126 0.000 0.771 263 G HN 0.455 nan 8.290 nan 0.000 0.545 264 G N 1.068 109.691 108.800 -0.295 0.000 2.421 264 G HA2 0.060 4.018 3.960 -0.003 0.000 0.216 264 G HA3 0.060 4.018 3.960 -0.003 0.000 0.216 264 G C 2.073 176.792 174.900 -0.301 0.000 1.171 264 G CA 1.533 46.152 45.100 -0.802 0.000 0.775 264 G HN 0.633 nan 8.290 nan 0.000 0.543 265 A N 0.558 123.384 122.820 0.011 0.000 1.902 265 A HA -0.033 4.286 4.320 -0.003 0.000 0.217 265 A C 2.634 180.201 177.584 -0.029 0.000 1.181 265 A CA 2.350 54.386 52.037 -0.002 0.000 0.623 265 A CB -0.862 18.178 19.000 0.066 0.000 0.818 265 A HN 0.432 nan 8.150 nan 0.000 0.443 266 S N -0.421 115.292 115.700 0.021 0.000 2.370 266 S HA -0.076 4.392 4.470 -0.003 0.000 0.226 266 S C 2.180 176.850 174.600 0.116 0.000 1.033 266 S CA 1.646 59.891 58.200 0.074 0.000 1.011 266 S CB -0.498 62.758 63.200 0.093 0.000 0.852 266 S HN 0.832 nan 8.310 nan 0.000 0.457 267 A N 1.340 124.221 122.820 0.103 0.000 1.877 267 A HA 0.010 4.328 4.320 -0.003 0.000 0.216 267 A C 2.226 179.858 177.584 0.080 0.000 1.186 267 A CA 1.584 53.760 52.037 0.231 0.000 0.620 267 A CB -0.862 18.301 19.000 0.273 0.000 0.822 267 A HN 0.574 nan 8.150 nan 0.000 0.443 268 L N -0.670 120.517 121.223 -0.060 0.000 2.056 268 L HA -0.163 4.175 4.340 -0.003 0.000 0.207 268 L C 2.486 179.356 176.870 -0.001 0.000 1.078 268 L CA 1.155 55.919 54.840 -0.126 0.000 0.749 268 L CB -0.519 41.276 42.059 -0.440 0.000 0.901 268 L HN 0.376 nan 8.230 nan 0.000 0.433 269 I N -0.096 120.469 120.570 -0.007 0.000 2.151 269 I HA -0.340 3.828 4.170 -0.003 0.000 0.243 269 I C 2.135 178.368 176.117 0.194 0.000 1.080 269 I CA 1.403 62.741 61.300 0.063 0.000 1.339 269 I CB -0.413 37.629 38.000 0.071 0.000 1.039 269 I HN 0.270 nan 8.210 nan 0.000 0.409 270 D N 0.430 120.979 120.400 0.248 0.000 2.117 270 D HA -0.163 4.475 4.640 -0.003 0.000 0.197 270 D C 2.325 178.769 176.300 0.241 0.000 0.987 270 D CA 1.408 55.635 54.000 0.378 0.000 0.829 270 D CB -0.184 40.876 40.800 0.433 0.000 0.961 270 D HN 0.295 nan 8.370 nan 0.000 0.460 271 M N -0.776 118.797 119.600 -0.044 0.000 2.086 271 M HA -0.191 4.287 4.480 -0.003 0.000 0.261 271 M C 2.003 178.329 176.300 0.043 0.000 1.067 271 M CA 1.318 56.478 55.300 -0.233 0.000 1.116 271 M CB -0.296 32.072 32.600 -0.386 0.000 1.348 271 M HN 0.065 nan 8.290 nan 0.000 0.407 272 Y N 0.174 120.493 120.300 0.032 0.000 2.263 272 Y HA -0.076 4.472 4.550 -0.003 0.000 0.292 272 Y C 2.104 178.005 175.900 0.002 0.000 1.130 272 Y CA 1.142 59.297 58.100 0.092 0.000 1.179 272 Y CB -0.375 38.119 38.460 0.056 0.000 0.998 272 Y HN 0.123 nan 8.280 nan 0.000 0.532 273 L N -0.906 120.408 121.223 0.152 0.000 2.093 273 L HA -0.217 4.121 4.340 -0.003 0.000 0.208 273 L C 2.138 179.115 176.870 0.177 0.000 1.085 273 L CA 0.911 55.734 54.840 -0.027 0.000 0.755 273 L CB -0.584 41.383 42.059 -0.154 0.000 0.904 273 L HN 0.256 nan 8.230 nan 0.000 0.435 274 L N -0.203 121.228 121.223 0.346 0.000 2.079 274 L HA -0.225 4.113 4.340 -0.003 0.000 0.210 274 L C 2.641 179.569 176.870 0.097 0.000 1.081 274 L CA 1.201 56.229 54.840 0.313 0.000 0.752 274 L CB -0.635 41.560 42.059 0.226 0.000 0.896 274 L HN 0.254 nan 8.230 nan 0.000 0.433 275 A N -0.545 122.220 122.820 -0.092 0.000 2.209 275 A HA -0.086 4.232 4.320 -0.003 0.000 0.212 275 A C 2.159 179.629 177.584 -0.190 0.000 1.158 275 A CA 0.808 52.650 52.037 -0.324 0.000 0.742 275 A CB -0.371 18.101 19.000 -0.881 0.000 0.790 275 A HN 0.358 nan 8.150 nan 0.000 0.472 276 R N -1.444 119.043 120.500 -0.022 0.000 2.334 276 R HA 0.137 4.475 4.340 -0.003 0.000 0.216 276 R C -0.152 176.323 176.300 0.293 0.000 0.905 276 R CA -0.172 55.982 56.100 0.090 0.000 1.064 276 R CB -0.148 30.162 30.300 0.016 0.000 1.046 276 R HN 0.487 nan 8.270 nan 0.000 0.508 277 C N 0.011 119.480 119.300 0.282 0.000 2.580 277 C HA 0.310 4.768 4.460 -0.003 0.000 0.371 277 C C 2.085 177.171 174.990 0.161 0.000 1.308 277 C CA -0.402 58.775 59.018 0.265 0.000 2.428 277 C CB 1.270 29.154 27.740 0.239 0.000 2.529 277 C HN 0.482 nan 8.230 nan 0.000 0.657 278 A N 0.905 123.813 122.820 0.147 0.000 1.935 278 A HA 0.187 4.505 4.320 -0.003 0.000 0.214 278 A C 0.884 178.579 177.584 0.184 0.000 1.178 278 A CA 1.207 53.350 52.037 0.177 0.000 0.640 278 A CB -0.157 18.997 19.000 0.258 0.000 0.825 278 A HN 0.823 nan 8.150 nan 0.000 0.447 279 T N -0.641 114.014 114.554 0.168 0.000 2.916 279 T HA 0.552 4.901 4.350 -0.003 0.000 0.298 279 T C -1.271 173.486 174.700 0.095 0.000 1.031 279 T CA -0.337 61.850 62.100 0.145 0.000 0.993 279 T CB 1.975 70.972 68.868 0.215 0.000 1.045 279 T HN -0.020 nan 8.240 nan 0.000 0.454 280 V N 3.738 123.700 119.914 0.080 0.000 2.588 280 V HA 0.536 4.655 4.120 -0.003 0.000 0.304 280 V C -0.485 175.656 176.094 0.079 0.000 1.042 280 V CA -0.833 61.516 62.300 0.082 0.000 0.877 280 V CB 1.834 33.708 31.823 0.086 0.000 0.996 280 V HN 0.794 nan 8.190 nan 0.000 0.425 281 I N 5.101 125.718 120.570 0.079 0.000 2.315 281 I HA 0.461 4.630 4.170 -0.003 0.000 0.291 281 I C 0.297 176.515 176.117 0.168 0.000 1.006 281 I CA -0.319 61.040 61.300 0.097 0.000 1.265 281 I CB 0.967 38.997 38.000 0.050 0.000 1.387 281 I HN 0.454 nan 8.210 nan 0.000 0.475 282 R N 6.459 127.080 120.500 0.201 0.000 2.247 282 R HA 0.340 4.678 4.340 -0.003 0.000 0.329 282 R C -1.139 175.330 176.300 0.281 0.000 1.014 282 R CA -0.427 55.822 56.100 0.247 0.000 0.907 282 R CB 1.038 31.462 30.300 0.207 0.000 1.146 282 R HN 0.451 nan 8.270 nan 0.000 0.499 283 F N 5.873 125.870 119.950 0.078 0.000 2.451 283 F HA 0.399 4.924 4.527 -0.003 0.000 0.367 283 F C -2.309 173.451 175.800 -0.066 0.000 1.100 283 F CA -2.370 55.647 58.000 0.028 0.000 1.171 283 F CB 1.222 40.224 39.000 0.003 0.000 1.405 283 F HN 0.332 nan 8.300 nan 0.000 0.482 284 P HA 0.356 nan 4.420 nan 0.000 0.285 284 P C -2.558 174.787 177.300 0.074 0.000 1.280 284 P CA -1.859 61.158 63.100 -0.137 0.000 0.862 284 P CB 1.489 33.090 31.700 -0.165 0.000 1.153 285 P HA -0.051 nan 4.420 nan 0.000 0.237 285 P C 1.061 178.491 177.300 0.215 0.000 1.178 285 P CA 1.095 64.297 63.100 0.171 0.000 0.766 285 P CB -0.568 31.226 31.700 0.157 0.000 0.876 286 T N -4.275 110.384 114.554 0.176 0.000 3.118 286 T HA 0.029 4.378 4.350 -0.003 0.000 0.260 286 T C 1.056 175.895 174.700 0.233 0.000 1.139 286 T CA -0.048 62.181 62.100 0.215 0.000 1.085 286 T CB -0.661 68.284 68.868 0.129 0.000 0.934 286 T HN 0.001 nan 8.240 nan 0.000 0.518 287 S N 0.684 116.525 115.700 0.236 0.000 2.505 287 S HA 0.574 5.043 4.470 -0.003 0.000 0.276 287 S C 1.453 176.242 174.600 0.315 0.000 1.274 287 S CA -0.254 58.110 58.200 0.273 0.000 1.053 287 S CB 0.548 63.952 63.200 0.341 0.000 0.919 287 S HN 0.489 nan 8.310 nan 0.000 0.490 288 A N 5.153 128.161 122.820 0.313 0.000 2.168 288 A HA 0.086 4.404 4.320 -0.003 0.000 0.215 288 A C 1.518 179.276 177.584 0.291 0.000 1.152 288 A CA 0.511 52.758 52.037 0.350 0.000 0.716 288 A CB -0.724 18.505 19.000 0.380 0.000 0.794 288 A HN 0.945 nan 8.150 nan 0.000 0.465 289 F N 1.895 121.920 119.950 0.125 0.000 2.120 289 F HA -0.228 4.297 4.527 -0.003 0.000 0.300 289 F C 2.316 178.097 175.800 -0.033 0.000 1.095 289 F CA 2.247 60.251 58.000 0.007 0.000 1.249 289 F CB -0.027 38.857 39.000 -0.194 0.000 0.995 289 F HN 0.312 nan 8.300 nan 0.000 0.480 290 T N -2.616 112.058 114.554 0.201 0.000 3.163 290 T HA 0.144 4.493 4.350 -0.003 0.000 0.252 290 T C 1.538 176.259 174.700 0.036 0.000 1.056 290 T CA -0.091 62.076 62.100 0.110 0.000 0.947 290 T CB 0.047 69.035 68.868 0.201 0.000 1.016 290 T HN 0.086 nan 8.240 nan 0.000 0.554 291 R N 0.772 121.283 120.500 0.019 0.000 2.073 291 R HA -0.056 4.282 4.340 -0.003 0.000 0.234 291 R C 1.878 178.060 176.300 -0.197 0.000 1.134 291 R CA 1.224 57.248 56.100 -0.128 0.000 0.952 291 R CB -1.353 28.792 30.300 -0.258 0.000 0.850 291 R HN 0.455 nan 8.270 nan 0.000 0.433 292 Y N 0.597 120.650 120.300 -0.413 0.000 2.128 292 Y HA -0.134 4.415 4.550 -0.002 0.000 0.284 292 Y C 2.032 177.656 175.900 -0.460 0.000 1.154 292 Y CA 1.526 59.199 58.100 -0.713 0.000 1.149 292 Y CB -1.014 36.791 38.460 -1.093 0.000 0.976 292 Y HN 0.170 nan 8.280 nan 0.000 0.505 293 A N 0.343 122.965 122.820 -0.331 0.000 1.908 293 A HA -0.247 4.071 4.320 -0.003 0.000 0.218 293 A C 2.312 179.781 177.584 -0.193 0.000 1.181 293 A CA 2.071 53.941 52.037 -0.278 0.000 0.627 293 A CB -0.777 18.157 19.000 -0.110 0.000 0.818 293 A HN 0.434 nan 8.150 nan 0.000 0.445 294 R N 0.207 120.630 120.500 -0.127 0.000 2.103 294 R HA -0.079 4.259 4.340 -0.003 0.000 0.242 294 R C 1.799 178.026 176.300 -0.122 0.000 1.142 294 R CA 1.875 57.925 56.100 -0.083 0.000 0.960 294 R CB -0.968 29.306 30.300 -0.042 0.000 0.858 294 R HN 0.522 nan 8.270 nan 0.000 0.439 295 L N -0.515 120.593 121.223 -0.191 0.000 2.131 295 L HA -0.110 4.228 4.340 -0.003 0.000 0.210 295 L C 2.022 178.782 176.870 -0.183 0.000 1.092 295 L CA 1.111 55.843 54.840 -0.180 0.000 0.759 295 L CB -0.200 41.739 42.059 -0.200 0.000 0.903 295 L HN 0.233 nan 8.230 nan 0.000 0.435 296 L N -1.882 119.185 121.223 -0.261 0.000 2.500 296 L HA 0.152 4.490 4.340 -0.003 0.000 0.219 296 L C 0.620 177.395 176.870 -0.157 0.000 1.057 296 L CA -0.227 54.465 54.840 -0.247 0.000 0.854 296 L CB 0.560 42.371 42.059 -0.413 0.000 1.078 296 L HN -0.126 nan 8.230 nan 0.000 0.480 297 V N 1.486 121.320 119.914 -0.133 0.000 2.649 297 V HA 0.086 4.204 4.120 -0.003 0.000 0.292 297 V C -1.230 174.849 176.094 -0.024 0.000 1.055 297 V CA -0.823 61.442 62.300 -0.058 0.000 1.023 297 V CB 1.177 32.982 31.823 -0.031 0.000 0.992 297 V HN -0.007 nan 8.190 nan 0.000 0.480 298 P HA -0.069 nan 4.420 nan 0.000 0.216 298 P C 0.060 177.366 177.300 0.009 0.000 1.150 298 P CA 1.292 64.396 63.100 0.007 0.000 0.837 298 P CB 0.229 31.943 31.700 0.024 0.000 0.786 299 R N -1.180 119.336 120.500 0.026 0.000 2.621 299 R HA 0.583 4.922 4.340 -0.003 0.000 0.284 299 R C -1.059 175.263 176.300 0.037 0.000 0.998 299 R CA -0.651 55.464 56.100 0.025 0.000 0.895 299 R CB 1.714 32.028 30.300 0.023 0.000 1.195 299 R HN -0.145 nan 8.270 nan 0.000 0.450 300 I N 3.096 123.684 120.570 0.030 0.000 2.465 300 I HA 0.448 4.617 4.170 -0.003 0.000 0.291 300 I C -0.604 175.533 176.117 0.033 0.000 1.014 300 I CA -0.287 61.038 61.300 0.041 0.000 1.093 300 I CB 1.877 39.904 38.000 0.044 0.000 1.267 300 I HN 0.425 nan 8.210 nan 0.000 0.431 301 I N 6.121 126.713 120.570 0.037 0.000 2.474 301 I HA 0.546 4.715 4.170 -0.003 0.000 0.294 301 I C -0.553 175.583 176.117 0.032 0.000 1.005 301 I CA -0.359 60.946 61.300 0.007 0.000 1.113 301 I CB 1.667 39.659 38.000 -0.013 0.000 1.289 301 I HN 0.704 nan 8.210 nan 0.000 0.436 302 E N 5.201 125.398 120.200 -0.004 0.000 2.407 302 E HA 0.363 4.711 4.350 -0.003 0.000 0.279 302 E C -1.715 174.864 176.600 -0.035 0.000 1.012 302 E CA -0.826 55.611 56.400 0.060 0.000 0.800 302 E CB 1.520 31.288 29.700 0.113 0.000 1.276 302 E HN 0.192 nan 8.360 nan 0.000 0.452 303 F N 1.343 121.338 119.950 0.075 0.000 2.467 303 F HA 0.353 4.879 4.527 -0.001 0.000 0.362 303 F C 0.421 176.241 175.800 0.033 0.000 1.090 303 F CA 0.719 58.751 58.000 0.053 0.000 1.202 303 F CB 0.826 39.845 39.000 0.031 0.000 1.113 303 F HN 0.432 nan 8.300 nan 0.000 0.541 308 P HA 0.326 nan 4.420 nan 0.000 0.284 308 P C 0.155 177.447 177.300 -0.015 0.000 1.258 308 P CA 0.889 64.041 63.100 0.087 0.000 0.824 308 P CB 1.221 32.935 31.700 0.024 0.000 1.038 309 G N 0.527 109.354 108.800 0.046 0.000 2.225 309 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.254 309 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.254 309 G C -0.114 174.828 174.900 0.070 0.000 0.988 309 G CA 0.006 45.097 45.100 -0.015 0.000 0.625 309 G HN 0.682 nan 8.290 nan 0.000 0.527 310 H N -0.483 118.763 119.070 0.292 0.000 2.469 310 H HA 0.681 5.236 4.556 -0.003 0.000 0.342 310 H C 0.306 175.597 175.328 -0.061 0.000 1.115 310 H CA -0.893 55.219 56.048 0.107 0.000 1.204 310 H CB 1.577 31.373 29.762 0.057 0.000 1.492 310 H HN 0.195 nan 8.280 nan 0.000 0.499 311 L N 2.072 123.198 121.223 -0.163 0.000 2.350 311 L HA 0.337 4.675 4.340 -0.003 0.000 0.275 311 L C 0.579 177.358 176.870 -0.152 0.000 1.099 311 L CA -0.048 54.545 54.840 -0.411 0.000 0.808 311 L CB 1.418 43.195 42.059 -0.471 0.000 1.149 311 L HN 0.590 nan 8.230 nan 0.000 0.442 312 T N 3.537 118.015 114.554 -0.127 0.000 2.916 312 T HA 0.577 4.925 4.350 -0.003 0.000 0.292 312 T C -0.837 173.833 174.700 -0.050 0.000 1.055 312 T CA -0.606 61.459 62.100 -0.057 0.000 1.009 312 T CB 1.369 70.227 68.868 -0.016 0.000 1.118 312 T HN 0.440 nan 8.240 nan 0.000 0.497 313 M N 3.673 123.254 119.600 -0.031 0.000 2.395 313 M HA 0.559 5.037 4.480 -0.003 0.000 0.307 313 M C -1.560 174.736 176.300 -0.005 0.000 1.091 313 M CA -0.791 54.498 55.300 -0.019 0.000 0.919 313 M CB 1.633 34.218 32.600 -0.026 0.000 1.662 313 M HN 0.553 nan 8.290 nan 0.000 0.440 314 I N 3.175 123.748 120.570 0.006 0.000 2.418 314 I HA 0.283 4.451 4.170 -0.003 0.000 0.287 314 I C -0.702 175.420 176.117 0.008 0.000 1.008 314 I CA -0.828 60.479 61.300 0.013 0.000 1.104 314 I CB 1.827 39.844 38.000 0.029 0.000 1.264 314 I HN 0.468 nan 8.210 nan 0.000 0.438 315 D N 5.072 125.474 120.400 0.002 0.000 2.264 315 D HA 0.109 4.747 4.640 -0.003 0.000 0.250 315 D C -0.242 176.059 176.300 0.002 0.000 1.113 315 D CA -0.125 53.874 54.000 -0.003 0.000 0.871 315 D CB 1.387 42.182 40.800 -0.008 0.000 1.167 315 D HN 0.337 nan 8.370 nan 0.000 0.447 316 N N 3.207 121.906 118.700 -0.002 0.000 2.430 316 N HA 0.173 4.911 4.740 -0.003 0.000 0.265 316 N C -1.932 173.575 175.510 -0.005 0.000 1.100 316 N CA -1.047 52.000 53.050 -0.004 0.000 0.961 316 N CB 0.534 39.012 38.487 -0.015 0.000 1.075 316 N HN 0.225 nan 8.380 nan 0.000 0.478 317 P HA 0.000 nan 4.420 nan 0.000 0.216 317 P CA 0.000 63.105 63.100 0.008 0.000 0.800 317 P CB 0.000 31.707 31.700 0.012 0.000 0.726