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 2hlh_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 XXXXXXXXXX XDSELALHQV DATA SEQUENCE CMAIRKAKAL SYPKPVKVFL CTDSAQVLDQ VSGLFPDVFA VPKXXXXXXX DATA SEQUENCE XXXXXAEMGI EGGASALIDM YLLARCATVI RFPPTSAFTR YARLLVPRII DATA SEQUENCE EFDXXXXGHL 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 0.000 174.673 174.700 -0.045 0.000 1.109 2 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 2 T CB 0.000 68.837 68.868 -0.051 0.000 0.612 3 K N 1.902 122.281 120.400 -0.034 0.000 2.485 3 K HA 0.126 4.447 4.320 0.001 0.000 0.277 3 K C 0.643 177.204 176.600 -0.065 0.000 0.990 3 K CA -0.047 56.225 56.287 -0.025 0.000 0.994 3 K CB 0.870 33.370 32.500 -0.001 0.000 0.906 3 K HN 0.573 nan 8.250 nan 0.000 0.488 4 E N 2.856 123.012 120.200 -0.074 0.000 2.360 4 E HA 0.010 4.360 4.350 0.001 0.000 0.269 4 E C -0.560 175.835 176.600 -0.342 0.000 1.022 4 E CA 0.033 56.291 56.400 -0.237 0.000 0.887 4 E CB 0.641 30.208 29.700 -0.223 0.000 0.990 4 E HN 0.319 nan 8.360 nan 0.000 0.426 5 R N 2.838 123.019 120.500 -0.532 0.000 2.892 5 R HA 0.554 4.894 4.340 0.001 0.000 0.265 5 R C -1.079 174.783 176.300 -0.731 0.000 1.025 5 R CA -0.769 55.086 56.100 -0.408 0.000 0.982 5 R CB 1.294 31.496 30.300 -0.163 0.000 1.185 5 R HN 0.375 nan 8.270 nan 0.000 0.484 6 F N -0.444 119.499 119.950 -0.011 0.000 2.599 6 F HA 0.516 5.044 4.527 0.001 0.000 0.311 6 F C -0.600 175.174 175.800 -0.045 0.000 1.076 6 F CA -0.987 56.978 58.000 -0.057 0.000 0.937 6 F CB 2.130 41.062 39.000 -0.114 0.000 1.282 6 F HN -0.007 nan 8.300 nan 0.000 0.460 7 V N 3.530 123.511 119.914 0.112 0.000 2.483 7 V HA 0.448 4.569 4.120 0.001 0.000 0.297 7 V C -0.421 175.667 176.094 -0.011 0.000 1.027 7 V CA -0.689 61.660 62.300 0.081 0.000 0.855 7 V CB 1.805 33.690 31.823 0.103 0.000 0.995 7 V HN 0.533 nan 8.190 nan 0.000 0.424 8 I N 3.263 123.791 120.570 -0.070 0.000 2.321 8 I HA 0.367 4.538 4.170 0.001 0.000 0.291 8 I C 0.376 176.458 176.117 -0.058 0.000 0.998 8 I CA -0.076 61.134 61.300 -0.151 0.000 1.227 8 I CB 1.756 39.599 38.000 -0.261 0.000 1.368 8 I HN 0.578 nan 8.210 nan 0.000 0.466 9 S N 7.556 123.250 115.700 -0.010 0.000 2.404 9 S HA 0.393 4.863 4.470 0.001 0.000 0.309 9 S C -0.234 174.460 174.600 0.157 0.000 1.076 9 S CA -0.773 57.478 58.200 0.086 0.000 1.095 9 S CB -0.002 63.271 63.200 0.123 0.000 0.972 9 S HN 0.459 nan 8.310 nan 0.000 0.484 10 R N 3.497 124.079 120.500 0.135 0.000 2.295 10 R HA 0.559 4.899 4.340 0.001 0.000 0.324 10 R C -0.567 175.835 176.300 0.170 0.000 0.968 10 R CA -0.779 55.429 56.100 0.180 0.000 0.837 10 R CB 1.475 31.833 30.300 0.096 0.000 1.133 10 R HN 0.507 nan 8.270 nan 0.000 0.450 11 R N 1.015 121.622 120.500 0.179 0.000 2.629 11 R HA 0.291 4.632 4.340 0.001 0.000 0.266 11 R C -0.420 175.783 176.300 -0.161 0.000 1.051 11 R CA -0.475 55.620 56.100 -0.009 0.000 0.895 11 R CB 1.443 31.721 30.300 -0.037 0.000 1.246 11 R HN 0.592 nan 8.270 nan 0.000 0.459 12 R N 0.442 120.850 120.500 -0.153 0.000 2.569 12 R HA 0.196 4.536 4.340 0.001 0.000 0.422 12 R C -0.098 176.056 176.300 -0.244 0.000 0.980 12 R CA 0.273 56.272 56.100 -0.169 0.000 1.164 12 R CB 1.252 31.514 30.300 -0.063 0.000 1.520 12 R HN 0.808 nan 8.270 nan 0.000 0.567 13 T N -2.761 111.639 114.554 -0.256 0.000 2.850 13 T HA 0.502 4.852 4.350 0.001 0.000 0.269 13 T C 1.015 175.533 174.700 -0.303 0.000 1.075 13 T CA -0.438 61.523 62.100 -0.232 0.000 0.987 13 T CB 0.289 69.087 68.868 -0.118 0.000 1.889 13 T HN 0.075 nan 8.240 nan 0.000 0.584 14 G N -0.522 108.178 108.800 -0.166 0.000 2.554 14 G HA2 0.378 4.338 3.960 0.001 0.000 0.238 14 G HA3 0.378 4.338 3.960 0.001 0.000 0.238 14 G C -0.006 174.836 174.900 -0.096 0.000 1.259 14 G CA -0.588 44.461 45.100 -0.084 0.000 0.843 14 G HN 0.508 nan 8.290 nan 0.000 0.582 15 F N 1.451 121.455 119.950 0.090 0.000 2.293 15 F HA 0.015 4.542 4.527 0.001 0.000 0.300 15 F C 2.731 178.568 175.800 0.062 0.000 1.086 15 F CA 1.243 59.239 58.000 -0.007 0.000 1.375 15 F CB -0.476 38.517 39.000 -0.011 0.000 1.045 15 F HN 0.518 nan 8.300 nan 0.000 0.516 16 G N -0.455 108.509 108.800 0.273 0.000 2.421 16 G HA2 -0.317 3.644 3.960 0.001 0.000 0.216 16 G HA3 -0.317 3.644 3.960 0.001 0.000 0.216 16 G C 1.505 176.578 174.900 0.289 0.000 1.171 16 G CA 1.223 46.483 45.100 0.267 0.000 0.775 16 G HN 0.313 nan 8.290 nan 0.000 0.543 17 D N 0.122 120.649 120.400 0.212 0.000 2.084 17 D HA -0.111 4.530 4.640 0.001 0.000 0.194 17 D C 2.564 178.942 176.300 0.129 0.000 0.990 17 D CA 1.191 55.283 54.000 0.154 0.000 0.826 17 D CB -0.740 40.103 40.800 0.071 0.000 0.971 17 D HN 0.257 nan 8.370 nan 0.000 0.453 18 C N 0.250 119.575 119.300 0.042 0.000 2.398 18 C HA -0.116 4.344 4.460 0.001 0.000 0.276 18 C C 3.012 178.133 174.990 0.219 0.000 1.222 18 C CA 0.518 59.539 59.018 0.005 0.000 1.746 18 C CB -1.268 26.223 27.740 -0.415 0.000 2.039 18 C HN 0.419 nan 8.230 nan 0.000 0.470 19 L N -1.172 120.179 121.223 0.213 0.000 2.109 19 L HA -0.113 4.228 4.340 0.001 0.000 0.207 19 L C 2.634 179.561 176.870 0.096 0.000 1.086 19 L CA 1.138 56.028 54.840 0.082 0.000 0.760 19 L CB -0.602 41.352 42.059 -0.175 0.000 0.910 19 L HN 0.530 nan 8.230 nan 0.000 0.437 20 W N 1.040 122.336 121.300 -0.006 0.000 2.379 20 W HA -0.137 4.524 4.660 0.002 0.000 0.307 20 W C 2.707 179.247 176.519 0.035 0.000 1.200 20 W CA 1.462 58.802 57.345 -0.008 0.000 1.297 20 W CB -0.572 28.863 29.460 -0.042 0.000 1.140 20 W HN 0.048 nan 8.180 nan 0.000 0.507 21 S N 0.873 116.747 115.700 0.289 0.000 2.383 21 S HA -0.226 4.245 4.470 0.001 0.000 0.229 21 S C 1.755 176.495 174.600 0.232 0.000 1.030 21 S CA 1.466 59.786 58.200 0.200 0.000 1.002 21 S CB -0.839 62.446 63.200 0.142 0.000 0.829 21 S HN 0.222 nan 8.310 nan 0.000 0.467 22 L N 1.974 123.340 121.223 0.237 0.000 2.046 22 L HA -0.029 4.311 4.340 0.001 0.000 0.208 22 L C 2.325 179.305 176.870 0.184 0.000 1.077 22 L CA 1.909 56.869 54.840 0.200 0.000 0.747 22 L CB -1.088 41.074 42.059 0.172 0.000 0.896 22 L HN 0.247 nan 8.230 nan 0.000 0.432 23 A N -1.597 121.324 122.820 0.169 0.000 1.933 23 A HA -0.165 4.155 4.320 0.001 0.000 0.218 23 A C 2.363 180.123 177.584 0.293 0.000 1.175 23 A CA 1.869 54.020 52.037 0.189 0.000 0.628 23 A CB -0.856 18.216 19.000 0.120 0.000 0.814 23 A HN 0.538 nan 8.150 nan 0.000 0.444 24 S N 0.005 115.872 115.700 0.280 0.000 2.368 24 S HA -0.017 4.453 4.470 0.001 0.000 0.224 24 S C 2.282 176.942 174.600 0.101 0.000 1.029 24 S CA 1.121 59.458 58.200 0.227 0.000 0.988 24 S CB -0.427 62.964 63.200 0.318 0.000 0.838 24 S HN 0.790 nan 8.310 nan 0.000 0.462 25 A N 0.553 123.483 122.820 0.182 0.000 1.898 25 A HA -0.120 4.201 4.320 0.001 0.000 0.216 25 A C 1.832 179.460 177.584 0.074 0.000 1.181 25 A CA 1.330 53.451 52.037 0.141 0.000 0.620 25 A CB -1.071 18.028 19.000 0.165 0.000 0.819 25 A HN 0.719 nan 8.150 nan 0.000 0.442 26 W N 0.723 122.007 121.300 -0.026 0.000 2.335 26 W HA -0.193 4.468 4.660 0.001 0.000 0.311 26 W C 2.589 179.062 176.519 -0.077 0.000 1.213 26 W CA 2.114 59.424 57.345 -0.058 0.000 1.274 26 W CB -0.357 29.063 29.460 -0.067 0.000 1.148 26 W HN 0.269 nan 8.180 nan 0.000 0.498 27 S N -0.943 114.749 115.700 -0.013 0.000 2.368 27 S HA -0.304 4.166 4.470 0.001 0.000 0.225 27 S C 1.836 176.183 174.600 -0.422 0.000 1.030 27 S CA 1.607 59.655 58.200 -0.253 0.000 0.999 27 S CB -0.979 62.246 63.200 0.042 0.000 0.844 27 S HN 0.469 nan 8.310 nan 0.000 0.459 28 Y N 1.907 121.891 120.300 -0.528 0.000 2.200 28 Y HA 0.076 4.626 4.550 0.001 0.000 0.290 28 Y C 2.413 178.079 175.900 -0.390 0.000 1.137 28 Y CA 0.983 58.770 58.100 -0.523 0.000 1.163 28 Y CB -0.900 37.141 38.460 -0.699 0.000 0.988 28 Y HN 0.307 nan 8.280 nan 0.000 0.518 29 A N 0.114 122.728 122.820 -0.343 0.000 1.883 29 A HA -0.273 4.048 4.320 0.001 0.000 0.217 29 A C 2.256 179.518 177.584 -0.537 0.000 1.186 29 A CA 1.970 53.772 52.037 -0.391 0.000 0.624 29 A CB -0.881 17.927 19.000 -0.320 0.000 0.822 29 A HN 0.542 nan 8.150 nan 0.000 0.444 30 Q N -0.143 119.190 119.800 -0.778 0.000 2.050 30 Q HA -0.205 4.136 4.340 0.001 0.000 0.202 30 Q C 2.316 178.014 176.000 -0.504 0.000 0.980 30 Q CA 1.935 57.287 55.803 -0.752 0.000 0.840 30 Q CB -0.363 27.645 28.738 -1.216 0.000 0.898 30 Q HN 0.713 nan 8.270 nan 0.000 0.424 31 R N -0.066 120.130 120.500 -0.507 0.000 2.115 31 R HA -0.083 4.258 4.340 0.001 0.000 0.230 31 R C 1.563 177.622 176.300 -0.402 0.000 1.111 31 R CA 1.785 57.645 56.100 -0.399 0.000 0.976 31 R CB -0.039 30.028 30.300 -0.387 0.000 0.870 31 R HN 0.367 nan 8.270 nan 0.000 0.445 32 T N -3.941 110.302 114.554 -0.518 0.000 3.092 32 T HA 0.247 4.598 4.350 0.001 0.000 0.258 32 T C 0.769 175.276 174.700 -0.321 0.000 1.031 32 T CA 0.303 62.137 62.100 -0.443 0.000 0.925 32 T CB 0.910 69.405 68.868 -0.620 0.000 1.036 32 T HN 0.331 nan 8.240 nan 0.000 0.544 33 G N 1.918 110.532 108.800 -0.309 0.000 2.289 33 G HA2 -0.225 3.735 3.960 0.001 0.000 0.280 33 G HA3 -0.225 3.735 3.960 0.001 0.000 0.280 33 G C -0.204 174.549 174.900 -0.246 0.000 1.089 33 G CA -0.373 44.581 45.100 -0.243 0.000 0.939 33 G HN 0.715 nan 8.290 nan 0.000 0.499 34 R N -0.507 119.829 120.500 -0.274 0.000 2.778 34 R HA 0.624 4.965 4.340 0.001 0.000 0.277 34 R C 0.108 176.250 176.300 -0.263 0.000 0.977 34 R CA -0.677 55.258 56.100 -0.275 0.000 0.950 34 R CB 1.185 31.360 30.300 -0.209 0.000 1.165 34 R HN 0.148 nan 8.270 nan 0.000 0.474 35 T N 2.547 116.903 114.554 -0.330 0.000 2.901 35 T HA 0.128 4.478 4.350 0.001 0.000 0.301 35 T C -0.381 174.290 174.700 -0.049 0.000 1.012 35 T CA -0.214 61.773 62.100 -0.189 0.000 1.135 35 T CB 0.421 69.162 68.868 -0.212 0.000 0.936 35 T HN 0.150 nan 8.240 nan 0.000 0.539 36 L N 5.731 126.937 121.223 -0.029 0.000 2.276 36 L HA 0.550 4.890 4.340 0.001 0.000 0.286 36 L C -0.803 176.048 176.870 -0.032 0.000 1.061 36 L CA -0.246 54.581 54.840 -0.023 0.000 0.807 36 L CB 0.893 42.950 42.059 -0.003 0.000 1.177 36 L HN 0.393 nan 8.230 nan 0.000 0.429 37 V N 6.926 126.790 119.914 -0.084 0.000 2.384 37 V HA 0.411 4.531 4.120 0.001 0.000 0.287 37 V C 0.178 176.167 176.094 -0.175 0.000 1.020 37 V CA -0.483 61.726 62.300 -0.152 0.000 0.850 37 V CB 1.393 33.011 31.823 -0.341 0.000 0.987 37 V HN 0.593 nan 8.190 nan 0.000 0.436 38 I N 4.100 124.511 120.570 -0.264 0.000 2.297 38 I HA 0.339 4.509 4.170 0.001 0.000 0.291 38 I C -0.392 175.573 176.117 -0.253 0.000 1.033 38 I CA -0.021 61.045 61.300 -0.389 0.000 1.253 38 I CB 0.993 38.457 38.000 -0.893 0.000 1.396 38 I HN 0.528 nan 8.210 nan 0.000 0.476 39 D N 7.229 127.610 120.400 -0.031 0.000 2.462 39 D HA 0.208 4.848 4.640 0.001 0.000 0.249 39 D C -0.503 176.048 176.300 0.418 0.000 1.117 39 D CA -0.400 53.686 54.000 0.143 0.000 0.900 39 D CB 0.558 41.423 40.800 0.108 0.000 1.039 39 D HN 0.311 nan 8.370 nan 0.000 0.516 40 W N 3.380 124.789 121.300 0.182 0.000 2.937 40 W HA 0.315 4.975 4.660 0.000 0.000 0.435 40 W C 0.458 177.100 176.519 0.205 0.000 0.912 40 W CA -0.864 56.613 57.345 0.219 0.000 2.209 40 W CB -0.524 29.135 29.460 0.332 0.000 1.144 40 W HN 0.097 nan 8.180 nan 0.000 0.762 41 R N 0.229 120.947 120.500 0.364 0.000 2.570 41 R HA 0.319 4.659 4.340 0.001 0.000 0.277 41 R C 1.396 177.825 176.300 0.215 0.000 1.039 41 R CA 1.191 57.457 56.100 0.277 0.000 1.065 41 R CB 0.115 30.576 30.300 0.268 0.000 0.964 41 R HN 0.321 nan 8.270 nan 0.000 0.428 42 G N 1.456 110.345 108.800 0.148 0.000 2.143 42 G HA2 -0.323 3.638 3.960 0.001 0.000 0.249 42 G HA3 -0.323 3.638 3.960 0.001 0.000 0.249 42 G C 0.230 175.160 174.900 0.050 0.000 0.981 42 G CA 0.319 45.461 45.100 0.070 0.000 0.665 42 G HN 0.658 nan 8.290 nan 0.000 0.528 43 S N -0.449 115.314 115.700 0.105 0.000 2.561 43 S HA 0.145 4.616 4.470 0.001 0.000 0.294 43 S C 2.352 176.916 174.600 -0.060 0.000 1.294 43 S CA 0.823 59.047 58.200 0.041 0.000 1.055 43 S CB -0.050 63.281 63.200 0.218 0.000 0.819 43 S HN 1.566 nan 8.310 nan 0.000 0.503 44 C N 4.726 123.871 119.300 -0.259 0.000 2.422 44 C HA 0.036 4.496 4.460 0.001 0.000 0.286 44 C C 1.714 176.458 174.990 -0.410 0.000 1.412 44 C CA 0.177 58.966 59.018 -0.382 0.000 1.786 44 C CB -2.135 25.268 27.740 -0.562 0.000 1.835 44 C HN 0.930 nan 8.230 nan 0.000 0.533 45 Y N 0.743 121.040 120.300 -0.005 0.000 2.500 45 Y HA 0.397 4.948 4.550 0.001 0.000 0.270 45 Y C 1.114 177.128 175.900 0.191 0.000 1.134 45 Y CA 0.101 58.270 58.100 0.114 0.000 1.293 45 Y CB -0.099 38.482 38.460 0.203 0.000 1.063 45 Y HN 0.150 nan 8.280 nan 0.000 0.534 46 V N 0.509 120.581 119.914 0.263 0.000 2.448 46 V HA 0.122 4.243 4.120 0.001 0.000 0.295 46 V C 0.972 177.123 176.094 0.096 0.000 1.025 46 V CA -0.937 61.487 62.300 0.206 0.000 0.859 46 V CB 1.877 33.849 31.823 0.247 0.000 0.988 46 V HN 0.177 nan 8.190 nan 0.000 0.431 47 E N 3.174 123.415 120.200 0.069 0.000 2.110 47 E HA -0.128 4.222 4.350 0.001 0.000 0.193 47 E C 0.688 177.278 176.600 -0.016 0.000 0.988 47 E CA 0.913 57.326 56.400 0.021 0.000 0.804 47 E CB 0.264 29.978 29.700 0.023 0.000 0.745 47 E HN 0.744 nan 8.360 nan 0.000 0.458 48 Q N 1.056 120.853 119.800 -0.005 0.000 2.295 48 Q HA 0.070 4.411 4.340 0.001 0.000 0.259 48 Q C -1.788 174.144 176.000 -0.112 0.000 0.976 48 Q CA -1.567 54.205 55.803 -0.051 0.000 0.923 48 Q CB 1.337 30.080 28.738 0.008 0.000 1.185 48 Q HN 0.254 nan 8.270 nan 0.000 0.410 49 P HA -0.080 nan 4.420 nan 0.000 0.229 49 P C 0.002 177.064 177.300 -0.396 0.000 1.160 49 P CA 1.042 63.881 63.100 -0.436 0.000 0.777 49 P CB 0.297 31.572 31.700 -0.708 0.000 0.814 50 F N -0.711 119.291 119.950 0.086 0.000 2.653 50 F HA 0.284 4.812 4.527 0.001 0.000 0.304 50 F C 1.216 177.078 175.800 0.104 0.000 1.092 50 F CA -0.727 57.328 58.000 0.092 0.000 1.279 50 F CB -0.508 38.536 39.000 0.073 0.000 1.044 50 F HN -0.208 nan 8.300 nan 0.000 0.564 51 S N 1.418 117.239 115.700 0.201 0.000 2.489 51 S HA 0.151 4.621 4.470 0.001 0.000 0.277 51 S C 0.068 174.798 174.600 0.217 0.000 1.230 51 S CA -0.597 57.713 58.200 0.183 0.000 1.053 51 S CB 0.104 63.383 63.200 0.133 0.000 0.955 51 S HN 0.205 nan 8.310 nan 0.000 0.488 52 N N 4.027 122.860 118.700 0.223 0.000 2.438 52 N HA 0.163 4.904 4.740 0.001 0.000 0.267 52 N C 0.872 176.578 175.510 0.326 0.000 1.222 52 N CA 0.189 53.403 53.050 0.273 0.000 0.930 52 N CB 1.117 39.734 38.487 0.217 0.000 1.083 52 N HN 0.720 nan 8.380 nan 0.000 0.476 53 A N 4.456 127.560 122.820 0.472 0.000 2.119 53 A HA -0.094 4.226 4.320 0.001 0.000 0.217 53 A C 1.786 179.784 177.584 0.689 0.000 1.153 53 A CA 0.380 52.767 52.037 0.583 0.000 0.692 53 A CB -0.632 18.834 19.000 0.778 0.000 0.799 53 A HN 0.768 nan 8.150 nan 0.000 0.458 54 F N 1.696 121.898 119.950 0.420 0.000 2.069 54 F HA -0.104 4.424 4.527 0.001 0.000 0.298 54 F C -0.869 175.066 175.800 0.225 0.000 1.113 54 F CA 2.159 60.252 58.000 0.154 0.000 1.214 54 F CB -0.826 37.875 39.000 -0.497 0.000 0.978 54 F HN 0.177 nan 8.300 nan 0.000 0.474 55 P HA -0.063 nan 4.420 nan 0.000 0.230 55 P C 1.134 178.384 177.300 -0.084 0.000 1.158 55 P CA 1.577 64.709 63.100 0.053 0.000 0.769 55 P CB -0.338 31.426 31.700 0.107 0.000 0.807 56 A N -1.873 120.868 122.820 -0.131 0.000 2.014 56 A HA -0.080 4.240 4.320 0.001 0.000 0.218 56 A C 1.429 178.564 177.584 -0.749 0.000 1.163 56 A CA 1.336 53.108 52.037 -0.443 0.000 0.652 56 A CB -1.160 17.489 19.000 -0.585 0.000 0.808 56 A HN 0.137 nan 8.150 nan 0.000 0.449 57 F N -2.964 116.873 119.950 -0.187 0.000 2.667 57 F HA 0.422 4.950 4.527 0.001 0.000 0.288 57 F C 0.145 175.397 175.800 -0.912 0.000 1.086 57 F CA -0.440 57.246 58.000 -0.524 0.000 1.297 57 F CB 0.276 38.943 39.000 -0.554 0.000 1.059 57 F HN 0.004 nan 8.300 nan 0.000 0.624 58 F N 0.449 120.155 119.950 -0.407 0.000 2.561 58 F HA 0.410 4.937 4.527 0.000 0.000 0.321 58 F C 0.402 175.999 175.800 -0.339 0.000 1.065 58 F CA -1.516 56.173 58.000 -0.517 0.000 0.934 58 F CB 0.949 39.307 39.000 -1.069 0.000 1.215 58 F HN -0.287 nan 8.300 nan 0.000 0.471 59 E N 1.770 121.976 120.200 0.010 0.000 2.392 59 E HA 0.201 4.552 4.350 0.001 0.000 0.259 59 E C -2.343 174.333 176.600 0.126 0.000 1.108 59 E CA -1.679 54.742 56.400 0.035 0.000 0.916 59 E CB 0.109 29.824 29.700 0.025 0.000 0.989 59 E HN 0.194 nan 8.360 nan 0.000 0.432 60 P HA -0.040 nan 4.420 nan 0.000 0.265 60 P C -1.118 176.254 177.300 0.119 0.000 1.193 60 P CA 0.250 63.428 63.100 0.130 0.000 0.765 60 P CB 0.502 32.247 31.700 0.075 0.000 0.823 61 V N 2.976 122.958 119.914 0.114 0.000 2.733 61 V HA 0.269 4.389 4.120 0.001 0.000 0.306 61 V C -0.063 176.039 176.094 0.012 0.000 1.084 61 V CA -0.305 62.029 62.300 0.057 0.000 0.905 61 V CB 2.079 33.938 31.823 0.059 0.000 1.010 61 V HN 0.399 nan 8.190 nan 0.000 0.424 62 E N 3.340 123.548 120.200 0.014 0.000 2.539 62 E HA 0.362 4.712 4.350 0.001 0.000 0.215 62 E C -0.235 176.372 176.600 0.013 0.000 0.965 62 E CA 0.083 56.490 56.400 0.012 0.000 1.019 62 E CB 0.690 30.403 29.700 0.021 0.000 1.059 62 E HN 0.720 nan 8.360 nan 0.000 0.496 63 D N 0.316 120.725 120.400 0.014 0.000 2.977 63 D HA 0.267 4.908 4.640 0.001 0.000 0.220 63 D C -1.146 175.174 176.300 0.034 0.000 1.267 63 D CA -0.483 53.535 54.000 0.031 0.000 0.884 63 D CB 1.499 42.316 40.800 0.028 0.000 1.667 63 D HN -0.079 nan 8.370 nan 0.000 0.536 64 I N 2.665 123.287 120.570 0.087 0.000 2.420 64 I HA 0.345 4.516 4.170 0.001 0.000 0.282 64 I C 0.718 176.966 176.117 0.218 0.000 1.019 64 I CA -0.484 60.854 61.300 0.064 0.000 1.130 64 I CB 1.690 39.662 38.000 -0.048 0.000 1.262 64 I HN 0.668 nan 8.210 nan 0.000 0.454 65 A N 4.879 127.760 122.820 0.102 0.000 2.511 65 A HA -0.093 4.228 4.320 0.001 0.000 0.297 65 A C 1.468 179.186 177.584 0.223 0.000 1.476 65 A CA 1.070 53.202 52.037 0.159 0.000 0.757 65 A CB -1.727 17.373 19.000 0.166 0.000 1.072 65 A HN 1.746 nan 8.150 nan 0.000 0.413 66 G N -3.476 105.402 108.800 0.130 0.000 2.195 66 G HA2 -0.027 3.934 3.960 0.001 0.000 0.246 66 G HA3 -0.027 3.934 3.960 0.001 0.000 0.246 66 G C 0.330 175.254 174.900 0.040 0.000 0.984 66 G CA 0.319 45.460 45.100 0.069 0.000 0.633 66 G HN 1.823 nan 8.290 nan 0.000 0.525 67 V N 2.983 122.959 119.914 0.103 0.000 2.383 67 V HA 0.464 4.584 4.120 0.001 0.000 0.275 67 V C -1.641 174.473 176.094 0.033 0.000 1.036 67 V CA -1.553 60.755 62.300 0.012 0.000 0.889 67 V CB 1.534 33.339 31.823 -0.029 0.000 0.985 67 V HN 0.117 nan 8.190 nan 0.000 0.459 68 P HA 0.238 nan 4.420 nan 0.000 0.271 68 P C -0.843 176.461 177.300 0.005 0.000 1.218 68 P CA 0.005 63.103 63.100 -0.004 0.000 0.780 68 P CB 0.754 32.440 31.700 -0.022 0.000 0.901 69 V N 4.021 123.941 119.914 0.010 0.000 2.709 69 V HA 0.425 4.546 4.120 0.001 0.000 0.308 69 V C -0.013 176.077 176.094 -0.007 0.000 1.062 69 V CA -0.477 61.812 62.300 -0.017 0.000 0.901 69 V CB 1.995 33.782 31.823 -0.061 0.000 1.003 69 V HN 0.359 nan 8.190 nan 0.000 0.425 70 I N 4.336 124.900 120.570 -0.010 0.000 2.382 70 I HA 0.334 4.505 4.170 0.001 0.000 0.286 70 I C 0.469 176.535 176.117 -0.084 0.000 1.002 70 I CA -0.336 60.974 61.300 0.016 0.000 1.135 70 I CB 1.383 39.459 38.000 0.127 0.000 1.288 70 I HN 0.897 nan 8.210 nan 0.000 0.448 71 C N 1.687 120.927 119.300 -0.100 0.000 3.240 71 C HA 0.463 4.923 4.460 0.001 0.000 0.271 71 C C 0.173 175.146 174.990 -0.029 0.000 1.534 71 C CA -0.347 58.531 59.018 -0.234 0.000 1.796 71 C CB -1.729 25.765 27.740 -0.411 0.000 2.892 71 C HN 0.783 nan 8.230 nan 0.000 0.566 72 D N -0.623 119.801 120.400 0.041 0.000 2.989 72 D HA 0.267 4.907 4.640 0.001 0.000 0.284 72 D C 0.021 176.380 176.300 0.098 0.000 1.212 72 D CA -0.352 53.704 54.000 0.094 0.000 1.055 72 D CB -0.128 40.725 40.800 0.088 0.000 1.351 72 D HN -0.167 nan 8.370 nan 0.000 0.611 73 D N -1.159 119.298 120.400 0.095 0.000 2.363 73 D HA 0.056 4.696 4.640 0.001 0.000 0.226 73 D C 1.514 177.860 176.300 0.076 0.000 1.020 73 D CA 0.208 54.266 54.000 0.096 0.000 0.892 73 D CB -0.014 40.840 40.800 0.090 0.000 0.900 73 D HN 0.268 nan 8.370 nan 0.000 0.531 74 R N 0.125 120.667 120.500 0.069 0.000 2.200 74 R HA -0.109 4.231 4.340 0.001 0.000 0.234 74 R C 2.224 178.558 176.300 0.058 0.000 1.127 74 R CA 0.829 56.958 56.100 0.049 0.000 0.989 74 R CB -0.237 30.097 30.300 0.058 0.000 0.869 74 R HN 0.211 nan 8.270 nan 0.000 0.459 75 V N -0.748 119.240 119.914 0.124 0.000 2.688 75 V HA -0.190 3.931 4.120 0.001 0.000 0.256 75 V C 1.194 177.346 176.094 0.096 0.000 1.084 75 V CA 1.748 64.158 62.300 0.183 0.000 1.103 75 V CB -0.411 31.535 31.823 0.205 0.000 0.688 75 V HN 0.239 nan 8.190 nan 0.000 0.480 76 N N -0.023 118.712 118.700 0.059 0.000 2.412 76 N HA 0.052 4.792 4.740 0.001 0.000 0.184 76 N C 1.649 177.140 175.510 -0.033 0.000 1.101 76 N CA 0.833 53.895 53.050 0.020 0.000 0.881 76 N CB 0.591 39.101 38.487 0.040 0.000 0.969 76 N HN 0.640 nan 8.380 nan 0.000 0.459 77 Q N -0.321 119.445 119.800 -0.057 0.000 2.471 77 Q HA 0.319 4.660 4.340 0.001 0.000 0.241 77 Q C 0.217 176.116 176.000 -0.168 0.000 0.886 77 Q CA 0.232 55.983 55.803 -0.086 0.000 0.953 77 Q CB 0.773 29.477 28.738 -0.057 0.000 1.108 77 Q HN 0.176 nan 8.270 nan 0.000 0.575 78 L N 1.136 122.187 121.223 -0.287 0.000 2.371 78 L HA 0.327 4.668 4.340 0.001 0.000 0.272 78 L C -0.446 176.044 176.870 -0.632 0.000 1.124 78 L CA -0.450 54.081 54.840 -0.514 0.000 0.816 78 L CB 1.386 42.962 42.059 -0.805 0.000 1.129 78 L HN -0.020 nan 8.230 nan 0.000 0.448 79 S N 2.748 118.153 115.700 -0.491 0.000 2.420 79 S HA 0.472 4.943 4.470 0.001 0.000 0.313 79 S C -0.522 173.850 174.600 -0.380 0.000 1.079 79 S CA -0.591 57.403 58.200 -0.344 0.000 1.104 79 S CB 0.224 63.343 63.200 -0.134 0.000 0.969 79 S HN 0.180 nan 8.310 nan 0.000 0.471 80 F N 4.653 124.563 119.950 -0.067 0.000 2.427 80 F HA 0.346 4.874 4.527 0.001 0.000 0.352 80 F C -1.656 174.189 175.800 0.074 0.000 1.100 80 F CA -2.220 55.683 58.000 -0.162 0.000 1.191 80 F CB 0.149 39.004 39.000 -0.241 0.000 1.128 80 F HN 0.304 nan 8.300 nan 0.000 0.533 81 P HA 0.218 nan 4.420 nan 0.000 0.280 81 P C 0.049 177.153 177.300 -0.327 0.000 1.244 81 P CA -0.251 62.875 63.100 0.043 0.000 0.784 81 P CB 1.084 32.849 31.700 0.109 0.000 0.913 82 G N 3.406 111.894 108.800 -0.520 0.000 2.588 82 G HA2 0.466 4.427 3.960 0.001 0.000 0.281 82 G HA3 0.466 4.427 3.960 0.001 0.000 0.281 82 G C -2.509 172.174 174.900 -0.361 0.000 1.236 82 G CA -1.346 43.181 45.100 -0.955 0.000 0.969 82 G HN 0.332 nan 8.290 nan 0.000 0.504 83 P HA 0.287 nan 4.420 nan 0.000 0.271 83 P C -0.916 176.162 177.300 -0.370 0.000 1.233 83 P CA -0.094 62.868 63.100 -0.230 0.000 0.789 83 P CB 0.428 32.125 31.700 -0.005 0.000 0.951 84 F N 0.190 120.256 119.950 0.193 0.000 2.507 84 F HA 0.614 5.142 4.527 0.001 0.000 0.327 84 F C 0.002 175.977 175.800 0.291 0.000 1.068 84 F CA -0.420 57.719 58.000 0.233 0.000 0.965 84 F CB 1.057 40.218 39.000 0.268 0.000 1.192 84 F HN 0.144 nan 8.300 nan 0.000 0.476 85 F N 3.115 123.258 119.950 0.323 0.000 2.569 85 F HA 0.627 5.154 4.527 0.001 0.000 0.312 85 F C -2.777 173.147 175.800 0.206 0.000 1.109 85 F CA -2.838 55.306 58.000 0.241 0.000 0.919 85 F CB 1.916 40.999 39.000 0.138 0.000 1.211 85 F HN 0.176 nan 8.300 nan 0.000 0.446 86 P HA 0.175 nan 4.420 nan 0.000 0.269 86 P C 0.081 177.323 177.300 -0.097 0.000 1.217 86 P CA 0.217 62.822 63.100 -0.825 0.000 0.783 86 P CB 0.657 32.158 31.700 -0.331 0.000 0.898 87 R N 0.833 121.231 120.500 -0.170 0.000 2.127 87 R HA -0.182 4.158 4.340 0.001 0.000 0.238 87 R C 1.993 178.385 176.300 0.154 0.000 1.134 87 R CA 1.567 57.715 56.100 0.079 0.000 0.975 87 R CB -0.653 29.679 30.300 0.053 0.000 0.865 87 R HN 0.585 nan 8.270 nan 0.000 0.447 88 W N 0.164 121.421 121.300 -0.072 0.000 2.331 88 W HA -0.226 4.435 4.660 0.001 0.000 0.291 88 W C 0.696 177.075 176.519 -0.233 0.000 1.214 88 W CA 1.151 58.386 57.345 -0.182 0.000 1.228 88 W CB -0.171 29.111 29.460 -0.297 0.000 1.135 88 W HN 0.120 nan 8.180 nan 0.000 0.537 89 W N 0.493 121.921 121.300 0.214 0.000 2.961 89 W HA -0.026 4.635 4.660 0.001 0.000 0.240 89 W C 1.683 178.134 176.519 -0.113 0.000 1.305 89 W CA 0.442 57.796 57.345 0.015 0.000 1.465 89 W CB -0.689 28.810 29.460 0.065 0.000 1.135 89 W HN -0.152 nan 8.180 nan 0.000 0.688 90 N N 0.413 119.221 118.700 0.179 0.000 2.398 90 N HA 0.049 4.790 4.740 0.001 0.000 0.188 90 N C 0.421 175.913 175.510 -0.029 0.000 1.122 90 N CA 0.295 53.455 53.050 0.183 0.000 0.866 90 N CB -0.013 38.600 38.487 0.211 0.000 0.970 90 N HN 0.170 nan 8.380 nan 0.000 0.462 91 R N 1.369 121.729 120.500 -0.234 0.000 2.641 91 R HA 0.217 4.558 4.340 0.001 0.000 0.269 91 R C -2.136 173.993 176.300 -0.285 0.000 1.074 91 R CA -1.262 54.648 56.100 -0.317 0.000 1.133 91 R CB -0.037 29.903 30.300 -0.599 0.000 1.029 91 R HN -0.032 nan 8.270 nan 0.000 0.488 92 P HA -0.083 nan 4.420 nan 0.000 0.267 92 P C 0.410 177.567 177.300 -0.237 0.000 1.200 92 P CA 0.206 63.202 63.100 -0.173 0.000 0.772 92 P CB 0.691 32.314 31.700 -0.128 0.000 0.855 93 S N 1.881 117.473 115.700 -0.181 0.000 2.400 93 S HA -0.210 4.261 4.470 0.001 0.000 0.232 93 S C 1.779 176.278 174.600 -0.169 0.000 1.025 93 S CA 1.047 59.136 58.200 -0.185 0.000 0.993 93 S CB -1.142 61.992 63.200 -0.110 0.000 0.808 93 S HN 0.396 nan 8.310 nan 0.000 0.478 94 I N 2.961 123.451 120.570 -0.134 0.000 2.335 94 I HA -0.132 4.038 4.170 0.001 0.000 0.251 94 I C 0.895 176.928 176.117 -0.140 0.000 1.129 94 I CA 1.424 62.659 61.300 -0.109 0.000 1.402 94 I CB -0.502 37.449 38.000 -0.082 0.000 1.069 94 I HN 0.112 nan 8.210 nan 0.000 0.424 95 D N -1.019 119.257 120.400 -0.206 0.000 2.349 95 D HA 0.019 4.659 4.640 0.001 0.000 0.224 95 D C 1.701 177.781 176.300 -0.367 0.000 1.029 95 D CA 0.541 54.390 54.000 -0.251 0.000 0.879 95 D CB -0.199 40.424 40.800 -0.295 0.000 0.906 95 D HN 0.366 nan 8.370 nan 0.000 0.528 96 C N 0.266 119.324 119.300 -0.404 0.000 3.038 96 C HA 0.220 4.680 4.460 0.001 0.000 0.279 96 C C 2.287 177.241 174.990 -0.059 0.000 1.276 96 C CA -0.561 58.165 59.018 -0.487 0.000 1.697 96 C CB -0.336 26.936 27.740 -0.781 0.000 2.032 96 C HN 0.278 nan 8.230 nan 0.000 0.636 97 I N 1.962 122.499 120.570 -0.056 0.000 2.226 97 I HA -0.102 4.068 4.170 0.001 0.000 0.245 97 I C 1.221 177.363 176.117 0.042 0.000 1.100 97 I CA 1.503 62.804 61.300 0.003 0.000 1.374 97 I CB -1.108 36.883 38.000 -0.016 0.000 1.057 97 I HN 0.372 nan 8.210 nan 0.000 0.413 98 N N 1.893 120.622 118.700 0.048 0.000 2.402 98 N HA 0.042 4.783 4.740 0.001 0.000 0.252 98 N C 0.103 175.685 175.510 0.120 0.000 1.118 98 N CA 0.248 53.332 53.050 0.057 0.000 0.945 98 N CB 0.048 38.556 38.487 0.035 0.000 1.147 98 N HN 0.101 nan 8.380 nan 0.000 0.495 99 R N 4.411 124.923 120.500 0.021 0.000 2.629 99 R HA 0.324 4.665 4.340 0.001 0.000 0.277 99 R C -2.394 173.794 176.300 -0.187 0.000 1.637 99 R CA -1.286 54.743 56.100 -0.119 0.000 1.663 99 R CB 0.505 30.702 30.300 -0.171 0.000 1.228 99 R HN 0.506 nan 8.270 nan 0.000 0.632 100 P HA 0.157 nan 4.420 nan 0.000 0.274 100 P C -0.275 176.845 177.300 -0.300 0.000 1.256 100 P CA -0.295 62.695 63.100 -0.184 0.000 0.795 100 P CB 1.022 32.645 31.700 -0.127 0.000 1.038 101 D N -0.304 119.893 120.400 -0.338 0.000 2.182 101 D HA -0.179 4.461 4.640 0.001 0.000 0.201 101 D C 1.690 177.525 176.300 -0.775 0.000 0.986 101 D CA 1.255 54.869 54.000 -0.643 0.000 0.847 101 D CB -0.274 40.187 40.800 -0.565 0.000 0.942 101 D HN 0.639 nan 8.370 nan 0.000 0.467 102 E N 0.286 120.270 120.200 -0.360 0.000 2.097 102 E HA -0.304 4.047 4.350 0.001 0.000 0.196 102 E C 1.901 178.375 176.600 -0.209 0.000 1.000 102 E CA 1.269 57.564 56.400 -0.174 0.000 0.804 102 E CB 0.083 29.744 29.700 -0.066 0.000 0.740 102 E HN 0.055 nan 8.360 nan 0.000 0.454 103 Q N 0.713 120.338 119.800 -0.292 0.000 2.123 103 Q HA -0.064 4.276 4.340 0.001 0.000 0.199 103 Q C 2.035 177.805 176.000 -0.384 0.000 0.966 103 Q CA 1.530 57.125 55.803 -0.346 0.000 0.845 103 Q CB -0.195 28.248 28.738 -0.492 0.000 0.907 103 Q HN 0.470 nan 8.270 nan 0.000 0.439 104 I N -0.196 120.106 120.570 -0.447 0.000 2.226 104 I HA -0.244 3.927 4.170 0.001 0.000 0.245 104 I C 1.496 177.524 176.117 -0.149 0.000 1.100 104 I CA 0.950 62.036 61.300 -0.358 0.000 1.374 104 I CB -0.373 37.367 38.000 -0.434 0.000 1.057 104 I HN 0.155 nan 8.210 nan 0.000 0.413 105 F N 1.088 120.973 119.950 -0.109 0.000 2.186 105 F HA -0.102 4.425 4.527 0.001 0.000 0.299 105 F C 2.632 178.382 175.800 -0.084 0.000 1.090 105 F CA 0.948 58.899 58.000 -0.082 0.000 1.307 105 F CB -1.178 37.783 39.000 -0.065 0.000 1.019 105 F HN -0.070 nan 8.300 nan 0.000 0.489 106 R N 0.432 120.970 120.500 0.064 0.000 2.091 106 R HA -0.183 4.157 4.340 0.001 0.000 0.238 106 R C 2.080 178.363 176.300 -0.030 0.000 1.136 106 R CA 1.819 57.919 56.100 0.001 0.000 0.959 106 R CB -0.473 29.799 30.300 -0.047 0.000 0.856 106 R HN 0.383 nan 8.270 nan 0.000 0.437 107 E N -0.115 120.043 120.200 -0.069 0.000 2.106 107 E HA -0.190 4.160 4.350 0.001 0.000 0.192 107 E C 2.062 178.635 176.600 -0.045 0.000 0.984 107 E CA 0.630 56.988 56.400 -0.071 0.000 0.806 107 E CB -0.084 29.573 29.700 -0.072 0.000 0.750 107 E HN 0.231 nan 8.360 nan 0.000 0.458 108 R N 1.111 121.608 120.500 -0.005 0.000 2.096 108 R HA -0.218 4.122 4.340 0.001 0.000 0.240 108 R C 1.513 177.785 176.300 -0.047 0.000 1.139 108 R CA 2.175 58.269 56.100 -0.010 0.000 0.952 108 R CB -0.077 30.255 30.300 0.054 0.000 0.854 108 R HN 0.095 nan 8.270 nan 0.000 0.436 109 D N 0.073 120.463 120.400 -0.017 0.000 2.117 109 D HA -0.132 4.508 4.640 0.001 0.000 0.198 109 D C 1.826 178.111 176.300 -0.025 0.000 0.982 109 D CA 1.293 55.280 54.000 -0.022 0.000 0.828 109 D CB -0.222 40.577 40.800 -0.002 0.000 0.967 109 D HN 0.437 nan 8.370 nan 0.000 0.464 110 E N 0.239 120.433 120.200 -0.010 0.000 2.077 110 E HA -0.119 4.232 4.350 0.001 0.000 0.193 110 E C 2.332 178.988 176.600 0.093 0.000 0.989 110 E CA 0.501 56.939 56.400 0.063 0.000 0.800 110 E CB -0.082 29.613 29.700 -0.007 0.000 0.746 110 E HN 0.238 nan 8.360 nan 0.000 0.452 111 L N 0.543 121.718 121.223 -0.080 0.000 2.046 111 L HA -0.178 4.163 4.340 0.001 0.000 0.208 111 L C 2.575 178.982 176.870 -0.772 0.000 1.077 111 L CA 1.251 55.816 54.840 -0.457 0.000 0.747 111 L CB -0.600 41.123 42.059 -0.560 0.000 0.896 111 L HN 0.157 nan 8.230 nan 0.000 0.432 112 T N -0.859 113.458 114.554 -0.395 0.000 2.684 112 T HA -0.184 4.167 4.350 0.001 0.000 0.267 112 T C 1.789 176.436 174.700 -0.088 0.000 1.036 112 T CA 1.344 63.326 62.100 -0.198 0.000 1.148 112 T CB -0.171 68.658 68.868 -0.064 0.000 0.863 112 T HN 0.303 nan 8.240 nan 0.000 0.436 113 E N 0.819 120.984 120.200 -0.059 0.000 2.077 113 E HA -0.073 4.278 4.350 0.001 0.000 0.193 113 E C 2.262 178.853 176.600 -0.014 0.000 0.989 113 E CA 0.676 57.075 56.400 -0.002 0.000 0.800 113 E CB -0.587 29.131 29.700 0.031 0.000 0.746 113 E HN 0.317 nan 8.360 nan 0.000 0.452 114 L N 0.512 121.676 121.223 -0.098 0.000 2.012 114 L HA -0.152 4.188 4.340 0.001 0.000 0.210 114 L C 2.161 179.067 176.870 0.061 0.000 1.073 114 L CA 1.572 56.312 54.840 -0.167 0.000 0.748 114 L CB -0.556 41.218 42.059 -0.475 0.000 0.891 114 L HN -0.043 nan 8.230 nan 0.000 0.431 115 F N -0.187 119.686 119.950 -0.129 0.000 2.365 115 F HA -0.117 4.411 4.527 0.001 0.000 0.300 115 F C 2.517 178.359 175.800 0.070 0.000 1.090 115 F CA 0.926 58.920 58.000 -0.010 0.000 1.408 115 F CB -1.119 37.879 39.000 -0.003 0.000 1.060 115 F HN 0.339 nan 8.300 nan 0.000 0.534 116 Q N -0.342 119.589 119.800 0.218 0.000 2.398 116 Q HA 0.221 4.561 4.340 0.001 0.000 0.204 116 Q C 1.001 177.064 176.000 0.105 0.000 0.932 116 Q CA 0.242 56.130 55.803 0.141 0.000 0.916 116 Q CB 0.048 28.846 28.738 0.099 0.000 1.024 116 Q HN 0.226 nan 8.270 nan 0.000 0.504 117 A N 0.649 123.529 122.820 0.100 0.000 2.407 117 A HA 0.090 4.411 4.320 0.001 0.000 0.248 117 A C 0.709 178.335 177.584 0.071 0.000 1.082 117 A CA -0.147 51.930 52.037 0.067 0.000 0.785 117 A CB 0.518 19.543 19.000 0.041 0.000 1.020 117 A HN 0.243 nan 8.150 nan 0.000 0.489 118 R N 0.069 120.595 120.500 0.043 0.000 2.075 118 R HA -0.041 4.300 4.340 0.001 0.000 0.232 118 R C 0.290 176.600 176.300 0.018 0.000 1.126 118 R CA 1.156 57.273 56.100 0.028 0.000 0.963 118 R CB 0.038 30.349 30.300 0.018 0.000 0.858 118 R HN 0.850 nan 8.270 nan 0.000 0.435 119 E N 1.139 121.350 120.200 0.018 0.000 2.249 119 E HA -0.008 4.343 4.350 0.001 0.000 0.280 119 E C -0.985 175.627 176.600 0.020 0.000 1.016 119 E CA -0.443 55.960 56.400 0.005 0.000 0.830 119 E CB 1.247 30.948 29.700 0.002 0.000 1.081 119 E HN 0.092 nan 8.360 nan 0.000 0.395 120 D N 1.321 121.717 120.400 -0.007 0.000 2.419 120 D HA -0.091 4.549 4.640 0.001 0.000 0.236 120 D C -0.299 176.017 176.300 0.027 0.000 1.165 120 D CA 0.412 54.414 54.000 0.004 0.000 0.882 120 D CB 0.789 41.544 40.800 -0.076 0.000 1.201 120 D HN 0.200 nan 8.370 nan 0.000 0.443 121 S N 1.555 117.296 115.700 0.068 0.000 2.576 121 S HA 0.019 4.490 4.470 0.001 0.000 0.276 121 S C 1.060 175.671 174.600 0.017 0.000 1.339 121 S CA -0.424 57.771 58.200 -0.008 0.000 1.039 121 S CB 0.671 63.824 63.200 -0.078 0.000 0.902 121 S HN 0.418 nan 8.310 nan 0.000 0.516 122 E N 2.107 122.319 120.200 0.019 0.000 2.347 122 E HA 0.035 4.386 4.350 0.001 0.000 0.196 122 E C 0.899 177.521 176.600 0.036 0.000 1.008 122 E CA 0.382 56.797 56.400 0.024 0.000 0.852 122 E CB -0.424 29.293 29.700 0.028 0.000 0.783 122 E HN 0.698 nan 8.360 nan 0.000 0.505 123 A N 1.870 124.732 122.820 0.069 0.000 2.511 123 A HA -0.007 4.313 4.320 0.001 0.000 0.242 123 A C 0.998 178.608 177.584 0.045 0.000 1.069 123 A CA -0.134 51.951 52.037 0.079 0.000 0.763 123 A CB 0.187 19.305 19.000 0.197 0.000 1.001 123 A HN 0.048 nan 8.150 nan 0.000 0.498 124 N N 0.435 119.124 118.700 -0.018 0.000 2.416 124 N HA -0.007 4.733 4.740 0.001 0.000 0.177 124 N C -0.267 175.303 175.510 0.099 0.000 1.036 124 N CA 1.017 54.075 53.050 0.013 0.000 0.901 124 N CB 0.252 38.734 38.487 -0.009 0.000 0.976 124 N HN 0.622 nan 8.380 nan 0.000 0.444 125 T N 1.935 116.528 114.554 0.065 0.000 2.881 125 T HA 0.386 4.737 4.350 0.001 0.000 0.291 125 T C -0.342 174.506 174.700 0.247 0.000 0.990 125 T CA -0.543 61.680 62.100 0.205 0.000 0.976 125 T CB 1.824 70.860 68.868 0.280 0.000 0.970 125 T HN -0.164 nan 8.240 nan 0.000 0.438 126 I N 3.886 124.588 120.570 0.220 0.000 2.325 126 I HA 0.316 4.487 4.170 0.001 0.000 0.291 126 I C 0.102 176.261 176.117 0.069 0.000 1.019 126 I CA -0.820 60.609 61.300 0.215 0.000 1.302 126 I CB 0.937 39.082 38.000 0.241 0.000 1.401 126 I HN 0.313 nan 8.210 nan 0.000 0.485 127 V N 6.169 126.036 119.914 -0.078 0.000 2.333 127 V HA 0.227 4.348 4.120 0.001 0.000 0.274 127 V C 0.002 175.913 176.094 -0.304 0.000 1.028 127 V CA -0.490 61.561 62.300 -0.414 0.000 0.851 127 V CB 1.150 32.246 31.823 -1.211 0.000 1.000 127 V HN 0.788 nan 8.190 nan 0.000 0.456 128 C N 3.918 123.132 119.300 -0.142 0.000 2.225 128 C HA 0.452 4.913 4.460 0.001 0.000 0.328 128 C C 0.645 175.619 174.990 -0.027 0.000 1.187 128 C CA -0.371 58.632 59.018 -0.025 0.000 1.665 128 C CB -0.517 27.277 27.740 0.090 0.000 2.253 128 C HN 0.891 nan 8.230 nan 0.000 0.497 129 D N 1.847 122.251 120.400 0.007 0.000 2.945 129 D HA 0.539 5.180 4.640 0.001 0.000 0.369 129 D C -0.174 176.160 176.300 0.056 0.000 1.294 129 D CA 0.262 54.303 54.000 0.069 0.000 0.778 129 D CB 0.444 41.355 40.800 0.184 0.000 1.188 129 D HN 0.744 nan 8.370 nan 0.000 0.479 130 A N -0.440 122.404 122.820 0.041 0.000 2.581 130 A HA 0.482 4.803 4.320 0.001 0.000 0.290 130 A C -0.843 176.770 177.584 0.048 0.000 1.119 130 A CA -0.720 51.339 52.037 0.037 0.000 0.670 130 A CB 0.929 19.947 19.000 0.030 0.000 1.280 130 A HN 0.266 nan 8.150 nan 0.000 0.425 131 C N 0.884 120.219 119.300 0.059 0.000 2.627 131 C HA 0.522 4.982 4.460 0.001 0.000 0.404 131 C C 0.712 175.707 174.990 0.008 0.000 1.340 131 C CA 0.065 59.101 59.018 0.030 0.000 1.758 131 C CB -2.000 25.759 27.740 0.032 0.000 2.501 131 C HN 0.532 nan 8.230 nan 0.000 0.588 132 L N 6.637 127.859 121.223 -0.001 0.000 3.110 132 L HA 0.248 4.589 4.340 0.001 0.000 0.266 132 L C 0.627 177.401 176.870 -0.161 0.000 1.257 132 L CA -0.128 54.718 54.840 0.009 0.000 1.038 132 L CB -0.430 41.716 42.059 0.145 0.000 1.395 132 L HN 0.727 nan 8.230 nan 0.000 0.566 133 M N -0.388 118.969 119.600 -0.405 0.000 2.250 133 M HA -0.093 4.388 4.480 0.001 0.000 0.337 133 M C 0.057 175.879 176.300 -0.796 0.000 1.161 133 M CA 1.005 55.565 55.300 -1.233 0.000 1.088 133 M CB 0.033 31.899 32.600 -1.222 0.000 1.639 133 M HN 0.230 nan 8.290 nan 0.000 0.447 134 W N -0.358 120.326 121.300 -1.028 0.000 2.303 134 W HA -0.254 4.406 4.660 0.000 0.000 0.267 134 W C 0.542 177.096 176.519 0.058 0.000 1.054 134 W CA 0.001 57.251 57.345 -0.157 0.000 0.501 134 W CB -1.399 27.972 29.460 -0.148 0.000 2.076 134 W HN 0.516 nan 8.180 nan 0.000 1.317 135 R N 0.650 121.285 120.500 0.226 0.000 2.831 135 R HA 0.474 4.815 4.340 0.001 0.000 0.337 135 R C 0.130 176.626 176.300 0.326 0.000 1.200 135 R CA 0.747 57.025 56.100 0.296 0.000 1.088 135 R CB -0.238 30.249 30.300 0.312 0.000 1.397 135 R HN 0.271 nan 8.270 nan 0.000 0.581 136 C N -3.750 115.752 119.300 0.337 0.000 3.295 136 C HA 0.693 5.153 4.460 0.001 0.000 0.341 136 C C 0.090 175.250 174.990 0.283 0.000 1.418 136 C CA -1.293 57.894 59.018 0.282 0.000 1.240 136 C CB 1.213 29.125 27.740 0.286 0.000 1.562 136 C HN 0.392 nan 8.230 nan 0.000 0.457 137 S N 0.066 115.896 115.700 0.217 0.000 2.593 137 S HA 0.314 4.785 4.470 0.001 0.000 0.269 137 S C 0.520 175.209 174.600 0.148 0.000 1.334 137 S CA 0.149 58.456 58.200 0.179 0.000 1.015 137 S CB 0.543 63.828 63.200 0.142 0.000 0.912 137 S HN 0.864 nan 8.310 nan 0.000 0.541 138 E N 0.685 120.950 120.200 0.109 0.000 2.204 138 E HA -0.140 4.210 4.350 0.001 0.000 0.194 138 E C 1.575 178.183 176.600 0.013 0.000 0.989 138 E CA 1.117 57.537 56.400 0.034 0.000 0.824 138 E CB -0.096 29.619 29.700 0.025 0.000 0.756 138 E HN 0.729 nan 8.360 nan 0.000 0.477 139 E N 0.679 120.902 120.200 0.039 0.000 2.106 139 E HA -0.138 4.212 4.350 0.001 0.000 0.192 139 E C 1.873 178.466 176.600 -0.012 0.000 0.984 139 E CA 1.062 57.473 56.400 0.018 0.000 0.806 139 E CB -0.175 29.552 29.700 0.044 0.000 0.750 139 E HN 0.272 nan 8.360 nan 0.000 0.458 140 A N 1.031 123.879 122.820 0.046 0.000 1.902 140 A HA -0.263 4.057 4.320 0.001 0.000 0.217 140 A C 1.961 179.481 177.584 -0.107 0.000 1.181 140 A CA 1.719 53.762 52.037 0.010 0.000 0.623 140 A CB -0.489 18.663 19.000 0.253 0.000 0.818 140 A HN 0.226 nan 8.150 nan 0.000 0.443 141 E N -0.433 119.739 120.200 -0.046 0.000 2.058 141 E HA -0.223 4.127 4.350 0.001 0.000 0.194 141 E C 2.317 178.907 176.600 -0.017 0.000 0.997 141 E CA 1.381 57.727 56.400 -0.090 0.000 0.801 141 E CB -0.224 29.366 29.700 -0.184 0.000 0.746 141 E HN 0.556 nan 8.360 nan 0.000 0.450 142 R N 0.497 120.993 120.500 -0.006 0.000 2.096 142 R HA -0.102 4.238 4.340 0.001 0.000 0.235 142 R C 2.507 178.777 176.300 -0.049 0.000 1.127 142 R CA 0.850 56.971 56.100 0.035 0.000 0.968 142 R CB -0.335 29.965 30.300 0.000 0.000 0.861 142 R HN 0.171 nan 8.270 nan 0.000 0.440 143 L N 0.389 121.500 121.223 -0.187 0.000 2.042 143 L HA -0.225 4.116 4.340 0.001 0.000 0.210 143 L C 2.276 178.919 176.870 -0.378 0.000 1.076 143 L CA 0.970 55.611 54.840 -0.332 0.000 0.749 143 L CB -0.342 41.352 42.059 -0.609 0.000 0.893 143 L HN 0.182 nan 8.230 nan 0.000 0.432 144 I N -0.683 119.628 120.570 -0.433 0.000 2.163 144 I HA -0.307 3.864 4.170 0.001 0.000 0.243 144 I C 2.506 178.375 176.117 -0.412 0.000 1.085 144 I CA 1.830 62.844 61.300 -0.476 0.000 1.347 144 I CB -1.148 36.544 38.000 -0.512 0.000 1.044 144 I HN 0.129 nan 8.210 nan 0.000 0.408 145 F N 1.106 120.893 119.950 -0.271 0.000 2.216 145 F HA -0.147 4.381 4.527 0.002 0.000 0.300 145 F C 2.637 178.353 175.800 -0.141 0.000 1.085 145 F CA 1.245 59.068 58.000 -0.295 0.000 1.326 145 F CB -0.531 38.154 39.000 -0.525 0.000 1.027 145 F HN 0.050 nan 8.300 nan 0.000 0.497 146 R N -0.518 120.008 120.500 0.044 0.000 2.240 146 R HA 0.058 4.398 4.340 0.001 0.000 0.203 146 R C 0.815 177.106 176.300 -0.014 0.000 1.011 146 R CA 0.700 56.818 56.100 0.031 0.000 1.007 146 R CB -0.116 30.185 30.300 0.001 0.000 0.911 146 R HN 0.273 nan 8.270 nan 0.000 0.468 147 N N 0.609 119.262 118.700 -0.079 0.000 2.197 147 N HA 0.131 4.871 4.740 0.001 0.000 0.228 147 N C -0.162 175.303 175.510 -0.074 0.000 1.212 147 N CA 0.077 53.075 53.050 -0.086 0.000 0.883 147 N CB 1.202 39.600 38.487 -0.148 0.000 1.107 147 N HN 0.193 nan 8.380 nan 0.000 0.519 148 I N -2.215 118.317 120.570 -0.064 0.000 2.740 148 I HA 0.547 4.718 4.170 0.001 0.000 0.303 148 I C -0.708 175.480 176.117 0.119 0.000 1.044 148 I CA -0.844 60.453 61.300 -0.005 0.000 1.064 148 I CB 2.409 40.318 38.000 -0.152 0.000 1.249 148 I HN -0.328 nan 8.210 nan 0.000 0.433 149 K N 5.406 125.925 120.400 0.198 0.000 2.426 149 K HA 0.551 4.872 4.320 0.001 0.000 0.254 149 K C -1.118 175.580 176.600 0.163 0.000 0.936 149 K CA -0.684 55.699 56.287 0.159 0.000 0.801 149 K CB 1.822 34.363 32.500 0.069 0.000 1.139 149 K HN 0.743 nan 8.250 nan 0.000 0.424 150 L N 3.813 125.026 121.223 -0.018 0.000 2.506 150 L HA 0.114 4.454 4.340 0.001 0.000 0.281 150 L C 0.931 177.638 176.870 -0.272 0.000 1.228 150 L CA -0.186 54.424 54.840 -0.384 0.000 0.850 150 L CB 0.248 41.991 42.059 -0.527 0.000 1.110 150 L HN 0.551 nan 8.230 nan 0.000 0.496 151 R N 1.269 121.565 120.500 -0.340 0.000 2.698 151 R HA -0.046 4.295 4.340 0.001 0.000 0.266 151 R C 1.502 177.691 176.300 -0.184 0.000 1.026 151 R CA 0.556 56.523 56.100 -0.223 0.000 1.102 151 R CB 0.374 30.533 30.300 -0.235 0.000 0.978 151 R HN 0.865 nan 8.270 nan 0.000 0.436 152 S N 1.353 116.977 115.700 -0.127 0.000 2.387 152 S HA -0.259 4.211 4.470 0.001 0.000 0.230 152 S C 1.689 176.228 174.600 -0.102 0.000 1.035 152 S CA 1.538 59.677 58.200 -0.102 0.000 1.014 152 S CB -0.098 63.059 63.200 -0.072 0.000 0.836 152 S HN 0.716 nan 8.310 nan 0.000 0.466 153 E N 1.398 121.536 120.200 -0.104 0.000 2.110 153 E HA -0.079 4.271 4.350 0.001 0.000 0.193 153 E C 1.823 178.364 176.600 -0.098 0.000 0.988 153 E CA 1.517 57.864 56.400 -0.087 0.000 0.804 153 E CB -0.391 29.260 29.700 -0.082 0.000 0.745 153 E HN 0.762 nan 8.360 nan 0.000 0.458 154 I N -0.042 120.442 120.570 -0.143 0.000 2.286 154 I HA -0.170 4.000 4.170 0.001 0.000 0.245 154 I C 2.537 178.550 176.117 -0.173 0.000 1.104 154 I CA 0.814 62.012 61.300 -0.169 0.000 1.397 154 I CB -0.332 37.510 38.000 -0.263 0.000 1.072 154 I HN 0.029 nan 8.210 nan 0.000 0.417 155 R N 1.164 121.555 120.500 -0.183 0.000 2.096 155 R HA -0.131 4.210 4.340 0.001 0.000 0.235 155 R C 2.495 178.733 176.300 -0.103 0.000 1.127 155 R CA 1.484 57.490 56.100 -0.156 0.000 0.968 155 R CB -0.517 29.701 30.300 -0.136 0.000 0.861 155 R HN 0.374 nan 8.270 nan 0.000 0.440 156 A N 1.394 124.165 122.820 -0.082 0.000 1.908 156 A HA -0.203 4.117 4.320 0.001 0.000 0.218 156 A C 2.119 179.682 177.584 -0.035 0.000 1.181 156 A CA 1.383 53.389 52.037 -0.052 0.000 0.627 156 A CB -0.361 18.612 19.000 -0.044 0.000 0.818 156 A HN 0.247 nan 8.150 nan 0.000 0.445 157 R N -0.744 119.733 120.500 -0.037 0.000 2.092 157 R HA 0.044 4.385 4.340 0.001 0.000 0.231 157 R C 1.984 178.285 176.300 0.002 0.000 1.119 157 R CA 1.408 57.504 56.100 -0.006 0.000 0.970 157 R CB -0.420 29.880 30.300 0.000 0.000 0.864 157 R HN 0.567 nan 8.270 nan 0.000 0.440 158 I N 0.957 121.505 120.570 -0.035 0.000 2.179 158 I HA -0.271 3.899 4.170 0.001 0.000 0.242 158 I C 1.548 177.646 176.117 -0.031 0.000 1.088 158 I CA 1.284 62.557 61.300 -0.044 0.000 1.357 158 I CB -0.245 37.705 38.000 -0.084 0.000 1.051 158 I HN 0.103 nan 8.210 nan 0.000 0.409 159 D N 1.010 121.388 120.400 -0.037 0.000 2.117 159 D HA -0.136 4.504 4.640 0.001 0.000 0.197 159 D C 2.271 178.599 176.300 0.046 0.000 0.987 159 D CA 1.542 55.533 54.000 -0.015 0.000 0.829 159 D CB -0.256 40.520 40.800 -0.041 0.000 0.961 159 D HN 0.334 nan 8.370 nan 0.000 0.460 160 A N 0.805 123.641 122.820 0.027 0.000 1.883 160 A HA -0.159 4.162 4.320 0.001 0.000 0.217 160 A C 2.400 180.014 177.584 0.050 0.000 1.186 160 A CA 1.133 53.189 52.037 0.031 0.000 0.624 160 A CB -0.914 18.100 19.000 0.022 0.000 0.822 160 A HN 0.218 nan 8.150 nan 0.000 0.444 161 L N -2.325 118.949 121.223 0.086 0.000 2.141 161 L HA -0.177 4.164 4.340 0.001 0.000 0.209 161 L C 2.545 179.515 176.870 0.168 0.000 1.094 161 L CA 1.566 56.510 54.840 0.173 0.000 0.763 161 L CB -0.552 41.630 42.059 0.205 0.000 0.908 161 L HN 0.599 nan 8.230 nan 0.000 0.437 162 Y N 0.997 121.257 120.300 -0.067 0.000 2.145 162 Y HA -0.319 4.231 4.550 0.000 0.000 0.286 162 Y C 2.626 178.552 175.900 0.044 0.000 1.145 162 Y CA 2.045 60.084 58.100 -0.101 0.000 1.148 162 Y CB 0.023 38.341 38.460 -0.237 0.000 0.981 162 Y HN 0.145 nan 8.280 nan 0.000 0.507 163 E N 0.557 120.839 120.200 0.137 0.000 2.077 163 E HA -0.209 4.142 4.350 0.001 0.000 0.193 163 E C 1.917 178.461 176.600 -0.095 0.000 0.989 163 E CA 2.063 58.491 56.400 0.046 0.000 0.800 163 E CB -0.195 29.537 29.700 0.053 0.000 0.746 163 E HN 0.645 nan 8.360 nan 0.000 0.452 164 E N -1.460 118.643 120.200 -0.162 0.000 2.152 164 E HA -0.124 4.226 4.350 0.001 0.000 0.192 164 E C 1.540 177.725 176.600 -0.692 0.000 0.983 164 E CA 1.193 57.341 56.400 -0.420 0.000 0.818 164 E CB 0.070 29.463 29.700 -0.511 0.000 0.758 164 E HN 0.442 nan 8.360 nan 0.000 0.467 165 H N -2.846 116.090 119.070 -0.224 0.000 2.824 165 H HA 0.129 4.686 4.556 0.000 0.000 0.238 165 H C 1.246 176.362 175.328 -0.354 0.000 0.931 165 H CA 0.151 55.904 56.048 -0.492 0.000 1.090 165 H CB 0.233 29.346 29.762 -1.082 0.000 1.433 165 H HN 0.086 nan 8.280 nan 0.000 0.437 166 F N 1.809 121.545 119.950 -0.356 0.000 2.262 166 F HA 0.068 4.596 4.527 0.001 0.000 0.292 166 F C 1.597 177.133 175.800 -0.440 0.000 1.081 166 F CA 0.364 58.100 58.000 -0.440 0.000 1.355 166 F CB -0.047 38.463 39.000 -0.816 0.000 1.069 166 F HN -0.129 nan 8.300 nan 0.000 0.506 167 S N -0.023 115.439 115.700 -0.395 0.000 2.537 167 S HA 0.351 4.821 4.470 0.001 0.000 0.286 167 S C 1.196 175.738 174.600 -0.098 0.000 1.299 167 S CA 0.504 58.575 58.200 -0.213 0.000 1.067 167 S CB 0.036 63.181 63.200 -0.092 0.000 0.864 167 S HN 0.860 nan 8.310 nan 0.000 0.494 168 G N 3.516 112.232 108.800 -0.141 0.000 2.162 168 G HA2 -0.202 3.759 3.960 0.001 0.000 0.260 168 G HA3 -0.202 3.759 3.960 0.001 0.000 0.260 168 G C -0.088 174.476 174.900 -0.561 0.000 0.976 168 G CA 0.745 45.659 45.100 -0.310 0.000 0.655 168 G HN 0.960 nan 8.290 nan 0.000 0.533 169 H N -0.819 118.203 119.070 -0.079 0.000 2.946 169 H HA 0.705 5.262 4.556 0.002 0.000 0.365 169 H C -0.599 174.679 175.328 -0.084 0.000 1.197 169 H CA -0.239 55.752 56.048 -0.096 0.000 1.131 169 H CB 1.823 31.492 29.762 -0.155 0.000 1.849 169 H HN 0.134 nan 8.280 nan 0.000 0.555 170 S N 2.027 117.745 115.700 0.031 0.000 2.438 170 S HA 0.368 4.838 4.470 0.001 0.000 0.316 170 S C -0.489 173.997 174.600 -0.190 0.000 1.084 170 S CA -0.690 57.485 58.200 -0.042 0.000 1.107 170 S CB 0.192 63.395 63.200 0.003 0.000 0.981 170 S HN 0.278 nan 8.310 nan 0.000 0.466 171 I N 3.739 124.204 120.570 -0.175 0.000 2.359 171 I HA 0.406 4.577 4.170 0.001 0.000 0.294 171 I C -0.105 175.910 176.117 -0.170 0.000 0.987 171 I CA -0.766 60.385 61.300 -0.249 0.000 1.225 171 I CB 1.211 38.902 38.000 -0.514 0.000 1.366 171 I HN 0.552 nan 8.210 nan 0.000 0.466 172 I N 5.149 125.602 120.570 -0.193 0.000 2.297 172 I HA 0.322 4.493 4.170 0.001 0.000 0.291 172 I C 0.884 176.964 176.117 -0.062 0.000 1.033 172 I CA -0.231 60.998 61.300 -0.119 0.000 1.253 172 I CB 1.334 39.229 38.000 -0.175 0.000 1.396 172 I HN 0.632 nan 8.210 nan 0.000 0.476 173 G N 5.684 114.506 108.800 0.037 0.000 2.395 173 G HA2 0.549 4.510 3.960 0.001 0.000 0.283 173 G HA3 0.549 4.510 3.960 0.001 0.000 0.283 173 G C -0.683 174.220 174.900 0.004 0.000 1.178 173 G CA -0.231 44.924 45.100 0.091 0.000 0.837 173 G HN 0.371 nan 8.290 nan 0.000 0.518 174 V N 3.036 122.902 119.914 -0.079 0.000 2.524 174 V HA 0.298 4.419 4.120 0.001 0.000 0.297 174 V C -0.555 175.518 176.094 -0.035 0.000 1.035 174 V CA -0.883 61.373 62.300 -0.073 0.000 0.867 174 V CB 1.504 33.218 31.823 -0.182 0.000 1.004 174 V HN 0.906 nan 8.190 nan 0.000 0.426 175 H N 4.305 123.354 119.070 -0.035 0.000 2.504 175 H HA 0.704 5.260 4.556 0.001 0.000 0.322 175 H C -1.668 173.651 175.328 -0.014 0.000 1.055 175 H CA -0.548 55.479 56.048 -0.035 0.000 1.231 175 H CB 1.981 31.790 29.762 0.079 0.000 1.417 175 H HN 0.468 nan 8.280 nan 0.000 0.472 176 V N 7.227 126.900 119.914 -0.403 0.000 2.380 176 V HA 0.229 4.350 4.120 0.001 0.000 0.286 176 V C 0.096 175.919 176.094 -0.452 0.000 1.015 176 V CA -0.718 61.360 62.300 -0.370 0.000 0.834 176 V CB 1.195 32.847 31.823 -0.286 0.000 1.009 176 V HN 0.691 nan 8.190 nan 0.000 0.428 177 R N 4.028 124.230 120.500 -0.497 0.000 2.229 177 R HA 0.458 4.799 4.340 0.001 0.000 0.332 177 R C -0.089 176.177 176.300 -0.058 0.000 0.989 177 R CA -0.364 55.562 56.100 -0.291 0.000 0.842 177 R CB 0.632 30.772 30.300 -0.267 0.000 1.119 177 R HN 0.941 nan 8.270 nan 0.000 0.456 194 S N 1.143 116.795 115.700 -0.081 0.000 2.368 194 S HA -0.096 4.374 4.470 0.001 0.000 0.225 194 S C 1.741 176.296 174.600 -0.075 0.000 1.030 194 S CA 1.408 59.542 58.200 -0.110 0.000 0.999 194 S CB -0.474 62.666 63.200 -0.100 0.000 0.844 194 S HN 0.388 nan 8.310 nan 0.000 0.459 195 E N 0.932 121.103 120.200 -0.048 0.000 2.051 195 E HA -0.067 4.283 4.350 0.001 0.000 0.192 195 E C 2.096 178.695 176.600 -0.000 0.000 0.991 195 E CA 0.926 57.309 56.400 -0.028 0.000 0.799 195 E CB -0.265 29.415 29.700 -0.032 0.000 0.748 195 E HN 0.276 nan 8.360 nan 0.000 0.449 196 L N 0.925 122.146 121.223 -0.002 0.000 1.989 196 L HA -0.173 4.168 4.340 0.001 0.000 0.211 196 L C 2.449 179.344 176.870 0.042 0.000 1.071 196 L CA 1.941 56.804 54.840 0.038 0.000 0.749 196 L CB -1.358 40.714 42.059 0.022 0.000 0.890 196 L HN 0.066 nan 8.230 nan 0.000 0.431 197 A N -0.492 122.316 122.820 -0.020 0.000 1.883 197 A HA -0.259 4.062 4.320 0.001 0.000 0.217 197 A C 2.251 179.771 177.584 -0.107 0.000 1.186 197 A CA 2.008 54.011 52.037 -0.056 0.000 0.624 197 A CB -0.838 18.094 19.000 -0.115 0.000 0.822 197 A HN 0.425 nan 8.150 nan 0.000 0.444 198 L N -0.794 120.380 121.223 -0.081 0.000 2.027 198 L HA -0.181 4.159 4.340 0.001 0.000 0.206 198 L C 2.399 179.255 176.870 -0.023 0.000 1.074 198 L CA 2.709 57.499 54.840 -0.082 0.000 0.745 198 L CB -0.845 41.186 42.059 -0.046 0.000 0.898 198 L HN 0.645 nan 8.230 nan 0.000 0.433 199 H N -0.718 118.319 119.070 -0.055 0.000 2.352 199 H HA -0.204 4.352 4.556 0.001 0.000 0.299 199 H C 2.038 177.361 175.328 -0.007 0.000 1.097 199 H CA 2.209 58.246 56.048 -0.019 0.000 1.311 199 H CB 0.250 30.008 29.762 -0.007 0.000 1.377 199 H HN 0.555 nan 8.280 nan 0.000 0.504 200 Q N -0.103 119.655 119.800 -0.070 0.000 2.119 200 Q HA -0.093 4.248 4.340 0.001 0.000 0.201 200 Q C 2.673 178.585 176.000 -0.148 0.000 0.972 200 Q CA 1.352 57.121 55.803 -0.056 0.000 0.847 200 Q CB 0.204 29.030 28.738 0.146 0.000 0.903 200 Q HN 0.284 nan 8.270 nan 0.000 0.433 201 V N 0.158 119.844 119.914 -0.379 0.000 2.295 201 V HA -0.331 3.790 4.120 0.001 0.000 0.246 201 V C 2.312 178.256 176.094 -0.250 0.000 1.049 201 V CA 1.579 63.553 62.300 -0.543 0.000 1.024 201 V CB -0.530 30.925 31.823 -0.613 0.000 0.648 201 V HN 0.524 nan 8.190 nan 0.000 0.447 202 C N -0.543 118.691 119.300 -0.110 0.000 2.429 202 C HA -0.175 4.286 4.460 0.001 0.000 0.277 202 C C 2.847 177.862 174.990 0.042 0.000 1.262 202 C CA 0.859 59.947 59.018 0.116 0.000 1.733 202 C CB -0.938 26.907 27.740 0.175 0.000 2.010 202 C HN 0.488 nan 8.230 nan 0.000 0.483 203 M N 1.039 120.566 119.600 -0.121 0.000 2.175 203 M HA -0.053 4.427 4.480 0.001 0.000 0.264 203 M C 2.463 178.745 176.300 -0.030 0.000 1.063 203 M CA 1.845 57.087 55.300 -0.098 0.000 1.119 203 M CB -1.698 30.781 32.600 -0.201 0.000 1.377 203 M HN 0.427 nan 8.290 nan 0.000 0.415 204 A N 0.457 123.258 122.820 -0.032 0.000 1.877 204 A HA -0.130 4.190 4.320 0.001 0.000 0.216 204 A C 2.284 179.832 177.584 -0.061 0.000 1.186 204 A CA 1.421 53.461 52.037 0.006 0.000 0.620 204 A CB -0.840 18.211 19.000 0.084 0.000 0.822 204 A HN 0.448 nan 8.150 nan 0.000 0.443 205 I N -0.930 119.531 120.570 -0.182 0.000 2.226 205 I HA -0.278 3.892 4.170 0.001 0.000 0.245 205 I C 2.784 178.778 176.117 -0.205 0.000 1.100 205 I CA 1.425 62.520 61.300 -0.342 0.000 1.374 205 I CB -0.357 37.129 38.000 -0.856 0.000 1.057 205 I HN 0.283 nan 8.210 nan 0.000 0.413 206 R N 0.745 121.218 120.500 -0.045 0.000 2.091 206 R HA -0.220 4.121 4.340 0.001 0.000 0.238 206 R C 2.354 178.688 176.300 0.056 0.000 1.136 206 R CA 1.566 57.722 56.100 0.094 0.000 0.959 206 R CB -0.321 30.072 30.300 0.155 0.000 0.856 206 R HN 0.338 nan 8.270 nan 0.000 0.437 207 K N 0.675 121.096 120.400 0.034 0.000 2.026 207 K HA -0.111 4.209 4.320 0.001 0.000 0.208 207 K C 2.071 178.705 176.600 0.056 0.000 1.048 207 K CA 1.474 57.787 56.287 0.043 0.000 0.929 207 K CB -0.129 32.393 32.500 0.037 0.000 0.713 207 K HN 0.141 nan 8.250 nan 0.000 0.439 208 A N 1.499 124.347 122.820 0.046 0.000 1.933 208 A HA -0.158 4.162 4.320 0.001 0.000 0.218 208 A C 1.899 179.593 177.584 0.183 0.000 1.175 208 A CA 1.669 53.767 52.037 0.100 0.000 0.628 208 A CB -0.353 18.677 19.000 0.051 0.000 0.814 208 A HN 0.351 nan 8.150 nan 0.000 0.444 209 K N -0.482 119.975 120.400 0.096 0.000 2.217 209 K HA 0.066 4.386 4.320 0.001 0.000 0.202 209 K C 1.981 178.686 176.600 0.176 0.000 1.051 209 K CA 0.792 57.155 56.287 0.126 0.000 0.952 209 K CB -0.185 32.350 32.500 0.058 0.000 0.736 209 K HN 0.442 nan 8.250 nan 0.000 0.453 210 A N 1.173 124.070 122.820 0.127 0.000 2.167 210 A HA 0.046 4.366 4.320 0.001 0.000 0.214 210 A C 0.984 178.612 177.584 0.072 0.000 1.151 210 A CA 0.341 52.435 52.037 0.095 0.000 0.735 210 A CB -0.263 18.777 19.000 0.067 0.000 0.802 210 A HN 0.089 nan 8.150 nan 0.000 0.467 211 L N 0.123 121.391 121.223 0.074 0.000 2.476 211 L HA 0.226 4.567 4.340 0.001 0.000 0.255 211 L C 1.034 177.800 176.870 -0.172 0.000 1.218 211 L CA -0.201 54.587 54.840 -0.086 0.000 0.819 211 L CB 0.699 42.633 42.059 -0.208 0.000 1.119 211 L HN 0.296 nan 8.230 nan 0.000 0.485 212 S N -0.072 115.444 115.700 -0.307 0.000 2.541 212 S HA 0.566 5.036 4.470 0.001 0.000 0.283 212 S C -1.035 173.271 174.600 -0.490 0.000 1.196 212 S CA -0.451 57.618 58.200 -0.219 0.000 1.062 212 S CB 0.677 63.816 63.200 -0.102 0.000 1.009 212 S HN 0.338 nan 8.310 nan 0.000 0.502 213 Y N 2.010 122.318 120.300 0.012 0.000 2.545 213 Y HA 0.487 5.039 4.550 0.002 0.000 0.348 213 Y C -1.416 174.490 175.900 0.010 0.000 1.002 213 Y CA -1.817 56.291 58.100 0.013 0.000 1.039 213 Y CB 1.654 40.123 38.460 0.016 0.000 1.271 213 Y HN 0.534 nan 8.280 nan 0.000 0.467 214 P HA 0.078 nan 4.420 nan 0.000 0.227 214 P C -0.671 176.672 177.300 0.071 0.000 1.161 214 P CA 0.891 64.042 63.100 0.086 0.000 0.788 214 P CB 0.947 32.685 31.700 0.063 0.000 0.822 215 K N -0.313 120.141 120.400 0.089 0.000 2.444 215 K HA 0.521 4.842 4.320 0.001 0.000 0.252 215 K C -2.897 173.729 176.600 0.044 0.000 0.993 215 K CA -2.569 53.733 56.287 0.025 0.000 0.847 215 K CB 1.210 33.695 32.500 -0.025 0.000 1.340 215 K HN -0.267 nan 8.250 nan 0.000 0.446 216 P HA 0.003 nan 4.420 nan 0.000 0.265 216 P C -0.754 176.611 177.300 0.109 0.000 1.193 216 P CA -0.247 62.909 63.100 0.094 0.000 0.765 216 P CB 0.445 32.234 31.700 0.148 0.000 0.823 217 V N 4.810 124.725 119.914 0.002 0.000 2.546 217 V HA 0.244 4.364 4.120 0.001 0.000 0.284 217 V C 0.605 176.639 176.094 -0.099 0.000 1.050 217 V CA 0.180 62.402 62.300 -0.130 0.000 0.981 217 V CB 0.647 32.332 31.823 -0.230 0.000 0.990 217 V HN 0.520 nan 8.190 nan 0.000 0.474 218 K N 2.880 123.199 120.400 -0.136 0.000 2.433 218 K HA 0.792 5.113 4.320 0.001 0.000 0.252 218 K C -1.683 174.878 176.600 -0.066 0.000 1.015 218 K CA -0.885 55.361 56.287 -0.067 0.000 0.860 218 K CB 2.592 35.060 32.500 -0.054 0.000 1.359 218 K HN 0.327 nan 8.250 nan 0.000 0.452 219 V N 2.112 122.011 119.914 -0.025 0.000 2.409 219 V HA 0.330 4.451 4.120 0.001 0.000 0.291 219 V C -1.291 174.600 176.094 -0.339 0.000 1.020 219 V CA -0.719 61.486 62.300 -0.157 0.000 0.848 219 V CB 0.986 32.695 31.823 -0.189 0.000 0.990 219 V HN 0.583 nan 8.190 nan 0.000 0.430 220 F N 7.074 126.640 119.950 -0.640 0.000 2.361 220 F HA 0.705 5.232 4.527 0.001 0.000 0.364 220 F C -0.770 174.733 175.800 -0.495 0.000 1.120 220 F CA -1.296 56.103 58.000 -1.002 0.000 1.102 220 F CB 1.296 39.858 39.000 -0.729 0.000 1.183 220 F HN 0.390 nan 8.300 nan 0.000 0.476 221 L N 7.287 128.066 121.223 -0.740 0.000 2.296 221 L HA 0.528 4.868 4.340 0.001 0.000 0.286 221 L C -1.328 175.155 176.870 -0.645 0.000 1.023 221 L CA -0.359 54.147 54.840 -0.557 0.000 0.812 221 L CB 0.921 42.783 42.059 -0.327 0.000 1.223 221 L HN 0.737 nan 8.230 nan 0.000 0.421 222 C N 3.693 122.702 119.300 -0.484 0.000 2.293 222 C HA 0.779 5.240 4.460 0.001 0.000 0.323 222 C C 0.316 175.237 174.990 -0.114 0.000 1.240 222 C CA -0.498 58.357 59.018 -0.272 0.000 1.497 222 C CB 0.292 27.953 27.740 -0.132 0.000 2.171 222 C HN 0.893 nan 8.230 nan 0.000 0.465 223 T N 0.956 115.437 114.554 -0.122 0.000 2.894 223 T HA 0.344 4.695 4.350 0.001 0.000 0.309 223 T C 0.284 174.931 174.700 -0.089 0.000 1.208 223 T CA -0.356 61.668 62.100 -0.126 0.000 1.016 223 T CB 1.248 70.035 68.868 -0.135 0.000 1.192 223 T HN 0.688 nan 8.240 nan 0.000 0.491 224 D N 1.259 121.603 120.400 -0.094 0.000 2.340 224 D HA 0.135 4.776 4.640 0.001 0.000 0.220 224 D C 0.648 176.914 176.300 -0.057 0.000 1.039 224 D CA 0.047 54.005 54.000 -0.069 0.000 0.866 224 D CB 0.171 40.919 40.800 -0.086 0.000 0.913 224 D HN 0.253 nan 8.370 nan 0.000 0.523 225 S N -0.495 115.180 115.700 -0.042 0.000 2.438 225 S HA 0.584 5.055 4.470 0.001 0.000 0.316 225 S C 1.049 175.641 174.600 -0.013 0.000 1.084 225 S CA -0.240 57.955 58.200 -0.008 0.000 1.107 225 S CB 1.250 64.487 63.200 0.061 0.000 0.981 225 S HN 0.185 nan 8.310 nan 0.000 0.466 226 A N 4.556 127.371 122.820 -0.008 0.000 1.972 226 A HA -0.102 4.218 4.320 0.001 0.000 0.219 226 A C 1.972 179.553 177.584 -0.005 0.000 1.169 226 A CA 1.467 53.500 52.037 -0.006 0.000 0.635 226 A CB -0.561 18.439 19.000 -0.000 0.000 0.810 226 A HN 0.901 nan 8.150 nan 0.000 0.446 227 Q N -0.614 119.187 119.800 0.002 0.000 2.079 227 Q HA -0.092 4.249 4.340 0.001 0.000 0.200 227 Q C 2.084 178.075 176.000 -0.016 0.000 0.974 227 Q CA 1.556 57.358 55.803 -0.002 0.000 0.840 227 Q CB -0.320 28.423 28.738 0.008 0.000 0.898 227 Q HN 0.488 nan 8.270 nan 0.000 0.430 228 V N 0.908 120.808 119.914 -0.024 0.000 2.343 228 V HA -0.241 3.880 4.120 0.001 0.000 0.247 228 V C 2.116 178.179 176.094 -0.053 0.000 1.051 228 V CA 1.413 63.682 62.300 -0.053 0.000 1.036 228 V CB -0.498 31.278 31.823 -0.077 0.000 0.654 228 V HN 0.320 nan 8.190 nan 0.000 0.451 229 L N 0.477 121.672 121.223 -0.046 0.000 2.017 229 L HA -0.167 4.174 4.340 0.001 0.000 0.208 229 L C 2.095 178.952 176.870 -0.021 0.000 1.073 229 L CA 2.134 56.947 54.840 -0.044 0.000 0.745 229 L CB -0.962 41.075 42.059 -0.037 0.000 0.894 229 L HN 0.285 nan 8.230 nan 0.000 0.432 230 D N -0.773 119.619 120.400 -0.013 0.000 2.104 230 D HA -0.206 4.434 4.640 0.001 0.000 0.194 230 D C 2.221 178.518 176.300 -0.005 0.000 0.994 230 D CA 1.499 55.496 54.000 -0.005 0.000 0.830 230 D CB -0.087 40.710 40.800 -0.004 0.000 0.959 230 D HN 0.535 nan 8.370 nan 0.000 0.452 231 Q N -0.025 119.768 119.800 -0.011 0.000 2.049 231 Q HA -0.045 4.296 4.340 0.001 0.000 0.198 231 Q C 2.434 178.440 176.000 0.009 0.000 0.971 231 Q CA 0.691 56.487 55.803 -0.011 0.000 0.833 231 Q CB 0.046 28.772 28.738 -0.020 0.000 0.896 231 Q HN 0.103 nan 8.270 nan 0.000 0.434 232 V N 0.410 120.339 119.914 0.024 0.000 2.343 232 V HA -0.262 3.858 4.120 0.001 0.000 0.247 232 V C 2.290 178.469 176.094 0.141 0.000 1.051 232 V CA 1.937 64.301 62.300 0.107 0.000 1.036 232 V CB -0.587 31.251 31.823 0.025 0.000 0.654 232 V HN 0.355 nan 8.190 nan 0.000 0.451 233 S N 0.411 116.146 115.700 0.058 0.000 2.399 233 S HA -0.106 4.364 4.470 0.001 0.000 0.231 233 S C 1.942 176.568 174.600 0.043 0.000 1.022 233 S CA 1.502 59.736 58.200 0.056 0.000 0.983 233 S CB -0.429 62.789 63.200 0.030 0.000 0.803 233 S HN 0.661 nan 8.310 nan 0.000 0.480 234 G N 0.202 109.009 108.800 0.013 0.000 2.650 234 G HA2 0.119 4.079 3.960 0.001 0.000 0.214 234 G HA3 0.119 4.079 3.960 0.001 0.000 0.214 234 G C 1.181 176.037 174.900 -0.073 0.000 1.136 234 G CA 0.222 45.309 45.100 -0.021 0.000 0.789 234 G HN 0.527 nan 8.290 nan 0.000 0.536 235 L N -1.255 119.904 121.223 -0.107 0.000 2.590 235 L HA 0.463 4.803 4.340 0.001 0.000 0.227 235 L C -0.362 176.077 176.870 -0.718 0.000 1.099 235 L CA -0.055 54.562 54.840 -0.373 0.000 0.872 235 L CB 0.389 42.196 42.059 -0.420 0.000 1.088 235 L HN 0.009 nan 8.230 nan 0.000 0.479 236 F N -0.464 119.468 119.950 -0.029 0.000 2.601 236 F HA 0.489 5.017 4.527 0.000 0.000 0.309 236 F C -2.290 173.498 175.800 -0.020 0.000 1.089 236 F CA -2.414 55.569 58.000 -0.028 0.000 0.940 236 F CB 1.170 40.145 39.000 -0.041 0.000 1.273 236 F HN -0.297 nan 8.300 nan 0.000 0.450 237 P HA 0.179 nan 4.420 nan 0.000 0.276 237 P C -0.697 176.661 177.300 0.096 0.000 1.244 237 P CA -0.063 63.094 63.100 0.096 0.000 0.801 237 P CB 0.773 32.513 31.700 0.066 0.000 1.006 238 D N -1.791 118.651 120.400 0.070 0.000 2.800 238 D HA -0.105 4.536 4.640 0.001 0.000 0.232 238 D C -0.359 176.015 176.300 0.123 0.000 1.137 238 D CA 0.603 54.643 54.000 0.068 0.000 0.718 238 D CB -1.804 39.009 40.800 0.021 0.000 1.084 238 D HN 0.087 nan 8.370 nan 0.000 0.432 239 V N 1.029 121.011 119.914 0.113 0.000 2.465 239 V HA 0.591 4.711 4.120 0.001 0.000 0.279 239 V C 0.361 176.544 176.094 0.148 0.000 1.045 239 V CA -0.332 62.012 62.300 0.073 0.000 0.938 239 V CB 0.895 32.739 31.823 0.034 0.000 0.986 239 V HN 0.206 nan 8.190 nan 0.000 0.467 240 F N 2.821 122.733 119.950 -0.063 0.000 2.643 240 F HA 1.001 5.528 4.527 0.000 0.000 0.314 240 F C -0.362 175.449 175.800 0.020 0.000 1.096 240 F CA -1.163 56.788 58.000 -0.082 0.000 0.953 240 F CB 1.628 40.446 39.000 -0.303 0.000 1.345 240 F HN 0.626 nan 8.300 nan 0.000 0.468 241 A N 0.876 123.750 122.820 0.090 0.000 2.566 241 A HA 0.728 5.049 4.320 0.001 0.000 0.292 241 A C -1.581 176.163 177.584 0.267 0.000 1.112 241 A CA -0.962 51.115 52.037 0.068 0.000 0.707 241 A CB 1.365 20.345 19.000 -0.034 0.000 1.302 241 A HN 0.896 nan 8.150 nan 0.000 0.409 242 V N 3.342 123.442 119.914 0.310 0.000 2.479 242 V HA 0.264 4.385 4.120 0.001 0.000 0.281 242 V C -1.481 174.721 176.094 0.181 0.000 1.031 242 V CA -0.508 61.965 62.300 0.288 0.000 1.038 242 V CB 0.123 32.121 31.823 0.293 0.000 0.981 242 V HN 0.840 nan 8.190 nan 0.000 0.478 243 P HA 0.244 nan 4.420 nan 0.000 0.274 243 P C -0.126 177.233 177.300 0.097 0.000 1.256 243 P CA -0.471 62.700 63.100 0.119 0.000 0.795 243 P CB 0.580 32.350 31.700 0.116 0.000 1.038 258 E N 0.443 120.674 120.200 0.052 0.000 2.106 258 E HA -0.089 4.261 4.350 0.001 0.000 0.192 258 E C 1.888 178.534 176.600 0.076 0.000 0.984 258 E CA 1.434 57.866 56.400 0.053 0.000 0.806 258 E CB -0.266 29.456 29.700 0.036 0.000 0.750 258 E HN 0.709 nan 8.360 nan 0.000 0.458 259 M N 0.248 119.893 119.600 0.076 0.000 2.108 259 M HA -0.111 4.369 4.480 0.001 0.000 0.261 259 M C 2.463 178.847 176.300 0.139 0.000 1.066 259 M CA 1.618 56.973 55.300 0.091 0.000 1.107 259 M CB -0.544 32.098 32.600 0.071 0.000 1.356 259 M HN 0.188 nan 8.290 nan 0.000 0.406 260 G N 0.991 109.882 108.800 0.153 0.000 2.459 260 G HA2 -0.184 3.777 3.960 0.001 0.000 0.217 260 G HA3 -0.184 3.777 3.960 0.001 0.000 0.217 260 G C 1.396 176.506 174.900 0.351 0.000 1.183 260 G CA 0.623 45.867 45.100 0.241 0.000 0.776 260 G HN 0.274 nan 8.290 nan 0.000 0.552 261 I N 0.997 121.727 120.570 0.266 0.000 2.226 261 I HA -0.062 4.109 4.170 0.001 0.000 0.245 261 I C 2.636 178.912 176.117 0.264 0.000 1.100 261 I CA 0.958 62.428 61.300 0.282 0.000 1.374 261 I CB -0.953 37.087 38.000 0.068 0.000 1.057 261 I HN 0.154 nan 8.210 nan 0.000 0.413 262 E N 0.917 121.219 120.200 0.170 0.000 2.110 262 E HA -0.126 4.225 4.350 0.001 0.000 0.193 262 E C 2.300 178.992 176.600 0.152 0.000 0.988 262 E CA 1.216 57.697 56.400 0.135 0.000 0.804 262 E CB -0.504 29.254 29.700 0.097 0.000 0.745 262 E HN 0.519 nan 8.360 nan 0.000 0.458 263 G N 0.708 109.625 108.800 0.194 0.000 2.418 263 G HA2 -0.233 3.728 3.960 0.001 0.000 0.217 263 G HA3 -0.233 3.728 3.960 0.001 0.000 0.217 263 G C 1.689 176.665 174.900 0.127 0.000 1.158 263 G CA 1.052 46.283 45.100 0.218 0.000 0.771 263 G HN 0.420 nan 8.290 nan 0.000 0.545 264 G N 1.056 109.835 108.800 -0.036 0.000 2.418 264 G HA2 0.061 4.022 3.960 0.001 0.000 0.217 264 G HA3 0.061 4.022 3.960 0.001 0.000 0.217 264 G C 2.077 176.874 174.900 -0.172 0.000 1.158 264 G CA 1.545 46.281 45.100 -0.608 0.000 0.771 264 G HN 0.644 nan 8.290 nan 0.000 0.545 265 A N 1.442 124.314 122.820 0.087 0.000 1.883 265 A HA -0.085 4.236 4.320 0.001 0.000 0.217 265 A C 2.767 180.357 177.584 0.009 0.000 1.186 265 A CA 2.812 54.868 52.037 0.032 0.000 0.624 265 A CB -0.865 18.178 19.000 0.071 0.000 0.822 265 A HN 0.721 nan 8.150 nan 0.000 0.444 266 S N 0.361 116.103 115.700 0.070 0.000 2.382 266 S HA 0.004 4.474 4.470 0.001 0.000 0.228 266 S C 2.107 176.803 174.600 0.159 0.000 1.027 266 S CA 1.359 59.627 58.200 0.113 0.000 0.991 266 S CB -0.793 62.486 63.200 0.132 0.000 0.823 266 S HN 0.918 nan 8.310 nan 0.000 0.469 267 A N 2.419 125.341 122.820 0.170 0.000 1.865 267 A HA 0.053 4.373 4.320 0.001 0.000 0.217 267 A C 2.340 179.992 177.584 0.112 0.000 1.191 267 A CA 1.624 53.832 52.037 0.284 0.000 0.623 267 A CB -1.015 18.185 19.000 0.333 0.000 0.826 267 A HN 0.515 nan 8.150 nan 0.000 0.444 268 L N -0.601 120.605 121.223 -0.027 0.000 2.083 268 L HA -0.191 4.150 4.340 0.001 0.000 0.209 268 L C 2.498 179.375 176.870 0.012 0.000 1.083 268 L CA 1.212 55.989 54.840 -0.105 0.000 0.752 268 L CB -0.544 41.256 42.059 -0.431 0.000 0.899 268 L HN 0.397 nan 8.230 nan 0.000 0.433 269 I N -0.215 120.361 120.570 0.010 0.000 2.127 269 I HA -0.322 3.848 4.170 0.001 0.000 0.241 269 I C 2.160 178.404 176.117 0.212 0.000 1.075 269 I CA 1.365 62.711 61.300 0.076 0.000 1.334 269 I CB -0.435 37.616 38.000 0.085 0.000 1.040 269 I HN 0.259 nan 8.210 nan 0.000 0.405 270 D N 0.565 121.129 120.400 0.272 0.000 2.104 270 D HA -0.182 4.459 4.640 0.001 0.000 0.194 270 D C 2.312 178.755 176.300 0.238 0.000 0.994 270 D CA 1.489 55.725 54.000 0.392 0.000 0.830 270 D CB -0.218 40.857 40.800 0.458 0.000 0.959 270 D HN 0.291 nan 8.370 nan 0.000 0.452 271 M N -0.746 118.827 119.600 -0.044 0.000 2.086 271 M HA -0.199 4.282 4.480 0.001 0.000 0.261 271 M C 2.055 178.387 176.300 0.053 0.000 1.067 271 M CA 1.330 56.505 55.300 -0.209 0.000 1.116 271 M CB -0.315 32.117 32.600 -0.281 0.000 1.348 271 M HN 0.062 nan 8.290 nan 0.000 0.407 272 Y N 0.167 120.490 120.300 0.039 0.000 2.263 272 Y HA -0.083 4.467 4.550 0.001 0.000 0.292 272 Y C 2.086 177.976 175.900 -0.016 0.000 1.130 272 Y CA 1.147 59.304 58.100 0.097 0.000 1.179 272 Y CB -0.415 38.090 38.460 0.074 0.000 0.998 272 Y HN 0.138 nan 8.280 nan 0.000 0.532 273 L N -1.060 120.253 121.223 0.150 0.000 2.109 273 L HA -0.189 4.151 4.340 0.001 0.000 0.207 273 L C 2.131 179.099 176.870 0.164 0.000 1.086 273 L CA 0.772 55.591 54.840 -0.035 0.000 0.760 273 L CB -0.545 41.392 42.059 -0.204 0.000 0.910 273 L HN 0.236 nan 8.230 nan 0.000 0.437 274 L N -0.124 121.293 121.223 0.323 0.000 2.079 274 L HA -0.219 4.121 4.340 0.001 0.000 0.210 274 L C 2.609 179.515 176.870 0.060 0.000 1.081 274 L CA 1.204 56.213 54.840 0.282 0.000 0.752 274 L CB -0.625 41.556 42.059 0.203 0.000 0.896 274 L HN 0.253 nan 8.230 nan 0.000 0.433 275 A N -0.933 121.792 122.820 -0.158 0.000 2.239 275 A HA -0.060 4.260 4.320 0.001 0.000 0.209 275 A C 1.911 179.358 177.584 -0.229 0.000 1.171 275 A CA 0.744 52.540 52.037 -0.402 0.000 0.768 275 A CB -0.258 18.076 19.000 -1.109 0.000 0.790 275 A HN 0.226 nan 8.150 nan 0.000 0.478 276 R N -1.003 119.477 120.500 -0.032 0.000 2.362 276 R HA 0.171 4.512 4.340 0.001 0.000 0.227 276 R C 0.044 176.524 176.300 0.299 0.000 0.905 276 R CA -0.119 56.042 56.100 0.102 0.000 1.067 276 R CB -1.335 29.002 30.300 0.062 0.000 1.078 276 R HN 0.490 nan 8.270 nan 0.000 0.516 277 C N 0.300 119.761 119.300 0.268 0.000 2.595 277 C HA 0.380 4.840 4.460 0.001 0.000 0.384 277 C C 2.229 177.307 174.990 0.147 0.000 1.289 277 C CA -0.205 58.953 59.018 0.233 0.000 2.372 277 C CB 1.135 28.998 27.740 0.205 0.000 2.593 277 C HN 0.496 nan 8.230 nan 0.000 0.639 278 A N 1.423 124.324 122.820 0.135 0.000 1.930 278 A HA 0.148 4.469 4.320 0.001 0.000 0.215 278 A C 0.910 178.608 177.584 0.190 0.000 1.176 278 A CA 1.323 53.467 52.037 0.179 0.000 0.632 278 A CB -0.180 18.988 19.000 0.279 0.000 0.819 278 A HN 0.833 nan 8.150 nan 0.000 0.445 279 T N -0.877 113.781 114.554 0.173 0.000 2.912 279 T HA 0.554 4.905 4.350 0.001 0.000 0.299 279 T C -1.272 173.488 174.700 0.099 0.000 1.052 279 T CA -0.356 61.835 62.100 0.150 0.000 0.996 279 T CB 2.010 71.012 68.868 0.224 0.000 1.070 279 T HN -0.015 nan 8.240 nan 0.000 0.465 280 V N 3.484 123.449 119.914 0.085 0.000 2.588 280 V HA 0.540 4.661 4.120 0.001 0.000 0.304 280 V C -0.575 175.576 176.094 0.095 0.000 1.042 280 V CA -0.831 61.522 62.300 0.087 0.000 0.877 280 V CB 1.882 33.757 31.823 0.086 0.000 0.996 280 V HN 0.790 nan 8.190 nan 0.000 0.425 281 I N 4.963 125.593 120.570 0.101 0.000 2.321 281 I HA 0.480 4.651 4.170 0.001 0.000 0.291 281 I C 0.257 176.501 176.117 0.211 0.000 0.998 281 I CA -0.361 61.024 61.300 0.141 0.000 1.227 281 I CB 1.071 39.132 38.000 0.102 0.000 1.368 281 I HN 0.446 nan 8.210 nan 0.000 0.466 282 R N 6.294 126.937 120.500 0.237 0.000 2.247 282 R HA 0.391 4.731 4.340 0.001 0.000 0.329 282 R C -1.335 175.135 176.300 0.283 0.000 1.014 282 R CA -0.428 55.833 56.100 0.269 0.000 0.907 282 R CB 0.895 31.324 30.300 0.214 0.000 1.146 282 R HN 0.400 nan 8.270 nan 0.000 0.499 283 F N 5.162 125.154 119.950 0.070 0.000 2.359 283 F HA 0.349 4.876 4.527 0.000 0.000 0.369 283 F C -1.947 173.798 175.800 -0.091 0.000 1.084 283 F CA -2.282 55.707 58.000 -0.018 0.000 1.096 283 F CB 1.453 40.364 39.000 -0.148 0.000 1.335 283 F HN 0.297 nan 8.300 nan 0.000 0.457 284 P HA 0.321 nan 4.420 nan 0.000 0.285 284 P C -2.502 174.941 177.300 0.237 0.000 1.269 284 P CA -2.001 61.211 63.100 0.187 0.000 0.844 284 P CB 1.681 33.510 31.700 0.215 0.000 1.094 285 P HA -0.027 nan 4.420 nan 0.000 0.245 285 P C 0.975 178.409 177.300 0.224 0.000 1.212 285 P CA 0.928 64.138 63.100 0.183 0.000 0.774 285 P CB -0.535 31.214 31.700 0.083 0.000 0.999 286 T N -4.307 110.381 114.554 0.224 0.000 3.113 286 T HA 0.042 4.392 4.350 0.001 0.000 0.256 286 T C 1.024 175.899 174.700 0.291 0.000 1.131 286 T CA -0.066 62.191 62.100 0.261 0.000 1.074 286 T CB -0.612 68.373 68.868 0.195 0.000 0.944 286 T HN 0.023 nan 8.240 nan 0.000 0.516 287 S N 0.797 116.675 115.700 0.296 0.000 2.499 287 S HA 0.576 5.046 4.470 0.001 0.000 0.275 287 S C 1.542 176.346 174.600 0.339 0.000 1.257 287 S CA -0.264 58.129 58.200 0.322 0.000 1.050 287 S CB 0.557 63.998 63.200 0.401 0.000 0.937 287 S HN 0.461 nan 8.310 nan 0.000 0.490 288 A N 5.199 128.221 122.820 0.336 0.000 2.178 288 A HA 0.012 4.333 4.320 0.001 0.000 0.218 288 A C 1.549 179.307 177.584 0.291 0.000 1.157 288 A CA 0.928 53.178 52.037 0.354 0.000 0.689 288 A CB -0.793 18.433 19.000 0.377 0.000 0.787 288 A HN 0.955 nan 8.150 nan 0.000 0.465 289 F N 1.706 121.729 119.950 0.123 0.000 2.161 289 F HA -0.197 4.330 4.527 0.000 0.000 0.300 289 F C 2.349 178.119 175.800 -0.049 0.000 1.089 289 F CA 2.172 60.176 58.000 0.007 0.000 1.282 289 F CB -0.002 38.885 39.000 -0.187 0.000 1.010 289 F HN 0.316 nan 8.300 nan 0.000 0.485 290 T N -2.844 111.817 114.554 0.178 0.000 3.105 290 T HA 0.139 4.490 4.350 0.001 0.000 0.253 290 T C 1.602 176.307 174.700 0.009 0.000 1.047 290 T CA -0.054 62.098 62.100 0.086 0.000 0.944 290 T CB 0.025 69.003 68.868 0.182 0.000 1.016 290 T HN 0.081 nan 8.240 nan 0.000 0.544 291 R N 0.847 121.341 120.500 -0.010 0.000 2.083 291 R HA -0.100 4.241 4.340 0.001 0.000 0.237 291 R C 1.928 178.094 176.300 -0.224 0.000 1.137 291 R CA 1.383 57.386 56.100 -0.161 0.000 0.951 291 R CB -1.353 28.755 30.300 -0.320 0.000 0.851 291 R HN 0.452 nan 8.270 nan 0.000 0.434 292 Y N 0.576 120.609 120.300 -0.445 0.000 2.128 292 Y HA -0.140 4.411 4.550 0.002 0.000 0.284 292 Y C 2.021 177.621 175.900 -0.500 0.000 1.154 292 Y CA 1.431 59.077 58.100 -0.756 0.000 1.149 292 Y CB -1.023 36.739 38.460 -1.163 0.000 0.976 292 Y HN 0.180 nan 8.280 nan 0.000 0.505 293 A N 0.350 122.946 122.820 -0.374 0.000 1.908 293 A HA -0.240 4.080 4.320 0.001 0.000 0.218 293 A C 2.312 179.770 177.584 -0.209 0.000 1.181 293 A CA 2.023 53.874 52.037 -0.309 0.000 0.627 293 A CB -0.754 18.165 19.000 -0.135 0.000 0.818 293 A HN 0.420 nan 8.150 nan 0.000 0.445 294 R N 0.172 120.586 120.500 -0.145 0.000 2.127 294 R HA -0.046 4.294 4.340 0.001 0.000 0.238 294 R C 1.704 177.929 176.300 -0.125 0.000 1.134 294 R CA 1.703 57.746 56.100 -0.095 0.000 0.975 294 R CB -0.866 29.399 30.300 -0.059 0.000 0.865 294 R HN 0.530 nan 8.270 nan 0.000 0.447 295 L N -0.700 120.408 121.223 -0.191 0.000 2.217 295 L HA -0.015 4.326 4.340 0.001 0.000 0.211 295 L C 1.947 178.717 176.870 -0.166 0.000 1.107 295 L CA 0.819 55.559 54.840 -0.167 0.000 0.783 295 L CB -0.131 41.822 42.059 -0.175 0.000 0.919 295 L HN 0.203 nan 8.230 nan 0.000 0.442 296 L N -1.700 119.379 121.223 -0.240 0.000 2.500 296 L HA 0.164 4.505 4.340 0.001 0.000 0.219 296 L C 0.616 177.396 176.870 -0.150 0.000 1.057 296 L CA -0.146 54.555 54.840 -0.230 0.000 0.854 296 L CB 0.686 42.507 42.059 -0.397 0.000 1.078 296 L HN -0.122 nan 8.230 nan 0.000 0.480 297 V N 1.764 121.599 119.914 -0.132 0.000 2.614 297 V HA 0.078 4.198 4.120 0.001 0.000 0.291 297 V C -1.237 174.843 176.094 -0.023 0.000 1.049 297 V CA -0.803 61.462 62.300 -0.059 0.000 1.038 297 V CB 1.141 32.942 31.823 -0.036 0.000 0.980 297 V HN 0.020 nan 8.190 nan 0.000 0.481 298 P HA -0.060 nan 4.420 nan 0.000 0.218 298 P C 0.203 177.510 177.300 0.011 0.000 1.148 298 P CA 1.253 64.357 63.100 0.007 0.000 0.822 298 P CB 0.233 31.946 31.700 0.021 0.000 0.784 299 R N -0.603 119.913 120.500 0.028 0.000 2.538 299 R HA 0.519 4.859 4.340 0.001 0.000 0.292 299 R C -1.038 175.288 176.300 0.043 0.000 1.008 299 R CA -0.762 55.356 56.100 0.030 0.000 0.896 299 R CB 1.716 32.035 30.300 0.032 0.000 1.187 299 R HN -0.082 nan 8.270 nan 0.000 0.440 300 I N 3.898 124.489 120.570 0.036 0.000 2.433 300 I HA 0.421 4.591 4.170 0.001 0.000 0.292 300 I C -0.275 175.869 176.117 0.045 0.000 1.001 300 I CA -0.319 61.008 61.300 0.046 0.000 1.119 300 I CB 1.852 39.876 38.000 0.041 0.000 1.289 300 I HN 0.421 nan 8.210 nan 0.000 0.438 301 I N 5.780 126.386 120.570 0.061 0.000 2.378 301 I HA 0.412 4.582 4.170 0.001 0.000 0.291 301 I C -0.376 175.785 176.117 0.074 0.000 0.992 301 I CA -0.424 60.909 61.300 0.055 0.000 1.154 301 I CB 1.261 39.300 38.000 0.065 0.000 1.315 301 I HN 0.566 nan 8.210 nan 0.000 0.448 302 E N 5.523 125.741 120.200 0.030 0.000 2.266 302 E HA 0.335 4.686 4.350 0.001 0.000 0.268 302 E C -1.127 175.452 176.600 -0.036 0.000 0.879 302 E CA -0.871 55.535 56.400 0.010 0.000 0.762 302 E CB 2.756 32.438 29.700 -0.030 0.000 1.199 302 E HN 0.402 nan 8.360 nan 0.000 0.422 303 F N 1.285 121.084 119.950 -0.253 0.000 2.429 303 F HA 0.547 5.074 4.527 0.000 0.000 0.348 303 F C -0.166 175.512 175.800 -0.204 0.000 1.109 303 F CA -0.019 57.816 58.000 -0.275 0.000 1.232 303 F CB 0.763 39.507 39.000 -0.426 0.000 1.157 303 F HN 0.258 nan 8.300 nan 0.000 0.564 310 H N -0.413 118.715 119.070 0.095 0.000 2.894 310 H HA 0.822 5.378 4.556 0.000 0.000 0.368 310 H C -0.964 174.411 175.328 0.078 0.000 1.181 310 H CA -1.207 54.888 56.048 0.079 0.000 1.146 310 H CB 1.836 31.625 29.762 0.046 0.000 1.839 310 H HN 0.468 nan 8.280 nan 0.000 0.557 311 L N 1.464 122.522 121.223 -0.274 0.000 2.357 311 L HA 0.457 4.798 4.340 0.001 0.000 0.273 311 L C 0.328 176.930 176.870 -0.446 0.000 1.080 311 L CA -0.455 54.220 54.840 -0.274 0.000 0.803 311 L CB 1.865 43.898 42.059 -0.044 0.000 1.174 311 L HN 0.815 nan 8.230 nan 0.000 0.443 312 T N 2.693 117.064 114.554 -0.306 0.000 2.887 312 T HA 0.604 4.954 4.350 0.001 0.000 0.292 312 T C -1.156 173.508 174.700 -0.059 0.000 1.087 312 T CA -0.607 61.395 62.100 -0.163 0.000 1.009 312 T CB 1.616 70.396 68.868 -0.146 0.000 1.203 312 T HN 0.416 nan 8.240 nan 0.000 0.518 313 M N 3.398 122.987 119.600 -0.017 0.000 2.327 313 M HA 0.541 5.021 4.480 0.001 0.000 0.298 313 M C -1.868 174.437 176.300 0.008 0.000 1.065 313 M CA -0.737 54.565 55.300 0.002 0.000 0.916 313 M CB 1.494 34.098 32.600 0.008 0.000 1.630 313 M HN 0.599 nan 8.290 nan 0.000 0.442 314 I N 3.694 124.272 120.570 0.013 0.000 2.378 314 I HA 0.284 4.455 4.170 0.001 0.000 0.291 314 I C -0.350 175.775 176.117 0.013 0.000 0.992 314 I CA -0.588 60.722 61.300 0.016 0.000 1.154 314 I CB 1.532 39.546 38.000 0.023 0.000 1.315 314 I HN 0.434 nan 8.210 nan 0.000 0.448 315 D N 5.065 125.471 120.400 0.009 0.000 2.249 315 D HA 0.159 4.799 4.640 0.001 0.000 0.246 315 D C -0.443 175.860 176.300 0.004 0.000 1.114 315 D CA 0.045 54.046 54.000 0.003 0.000 0.854 315 D CB 1.374 42.174 40.800 -0.001 0.000 1.132 315 D HN 0.365 nan 8.370 nan 0.000 0.461 316 N N 3.298 121.998 118.700 0.000 0.000 2.746 316 N HA 0.275 5.016 4.740 0.001 0.000 0.250 316 N C -2.737 172.768 175.510 -0.009 0.000 1.146 316 N CA -1.294 51.754 53.050 -0.004 0.000 0.828 316 N CB 1.182 39.663 38.487 -0.010 0.000 1.158 316 N HN 0.090 nan 8.380 nan 0.000 0.519 317 P HA 0.000 nan 4.420 nan 0.000 0.216 317 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 317 P CB 0.000 31.701 31.700 0.001 0.000 0.726