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 1u3t_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWELKKP FSIEEVEVAP PKAHEVRIKM VAVGICGTDD DATA SEQUENCE HVVSGTMVTP LPVILGHEAA GIVESVGEGV TTVKPGDKVI PLAIPQCGKC DATA SEQUENCE RICKNPESNY CLKNDVSNPQ GTLQDGTSRF TCRRKPIHHF LGISTFSQYT DATA SEQUENCE VVDENAVAKI DAASPLEKVC LIGCGFSTGY GSAVNVAKVT PGSTCAVFGL DATA SEQUENCE GGVGLSAIMG CKAAGAARII AVDINKDKFA KAKELGATEC INPQDYKKPI DATA SEQUENCE QEVLKEMTDG GVDFSFEVIG RLDTMMASLL CCHEACGTSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLT GRTWKGAILG GFKSKECVPK LVADFMAKKF SLDALITHVL DATA SEQUENCE PFEKINEGFD LLHSGKSIRT ILMF 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.582 174.600 -0.031 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 2 T N -0.231 114.297 114.554 -0.043 0.000 3.028 2 T HA 0.589 4.936 4.350 -0.006 0.000 0.250 2 T C 0.928 175.583 174.700 -0.076 0.000 0.979 2 T CA 0.764 62.816 62.100 -0.081 0.000 1.004 2 T CB -0.743 68.052 68.868 -0.122 0.000 1.120 2 T HN 1.303 nan 8.240 nan 0.000 0.482 3 A N 1.303 124.092 122.820 -0.051 0.000 2.584 3 A HA 0.451 4.768 4.320 -0.006 0.000 0.239 3 A C 1.843 179.402 177.584 -0.042 0.000 1.043 3 A CA 0.749 52.761 52.037 -0.043 0.000 0.756 3 A CB -1.282 17.701 19.000 -0.028 0.000 0.963 3 A HN 1.754 nan 8.150 nan 0.000 0.511 4 G N 0.958 109.732 108.800 -0.043 0.000 2.267 4 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.257 4 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.257 4 G C 0.364 175.240 174.900 -0.040 0.000 0.998 4 G CA 1.134 46.211 45.100 -0.038 0.000 0.620 4 G HN 1.031 nan 8.290 nan 0.000 0.529 5 K N 0.106 120.476 120.400 -0.049 0.000 2.295 5 K HA 0.724 5.041 4.320 -0.006 0.000 0.239 5 K C 0.392 176.956 176.600 -0.060 0.000 0.991 5 K CA -0.752 55.507 56.287 -0.047 0.000 0.845 5 K CB 1.785 34.261 32.500 -0.042 0.000 1.197 5 K HN 0.254 nan 8.250 nan 0.000 0.441 6 V N 4.107 123.994 119.914 -0.045 0.000 2.529 6 V HA 0.130 4.246 4.120 -0.006 0.000 0.292 6 V C 0.467 176.524 176.094 -0.062 0.000 1.028 6 V CA 0.082 62.357 62.300 -0.042 0.000 1.074 6 V CB 0.054 31.868 31.823 -0.015 0.000 0.958 6 V HN 0.534 nan 8.190 nan 0.000 0.481 7 I N 5.290 125.807 120.570 -0.089 0.000 2.385 7 I HA 0.374 4.541 4.170 -0.006 0.000 0.294 7 I C 0.330 176.422 176.117 -0.041 0.000 0.988 7 I CA -0.462 60.756 61.300 -0.137 0.000 1.265 7 I CB 1.240 39.036 38.000 -0.340 0.000 1.388 7 I HN 0.516 nan 8.210 nan 0.000 0.480 8 K N 5.690 126.079 120.400 -0.019 0.000 2.265 8 K HA 0.592 4.908 4.320 -0.006 0.000 0.267 8 K C -0.960 175.685 176.600 0.075 0.000 0.994 8 K CA -0.396 55.915 56.287 0.041 0.000 0.860 8 K CB 1.282 33.805 32.500 0.038 0.000 1.099 8 K HN 0.840 nan 8.250 nan 0.000 0.448 9 C N 0.127 119.501 119.300 0.122 0.000 3.293 9 C HA 0.552 5.008 4.460 -0.006 0.000 0.362 9 C C -1.332 173.760 174.990 0.169 0.000 1.539 9 C CA -1.299 57.824 59.018 0.174 0.000 1.201 9 C CB 0.973 28.881 27.740 0.279 0.000 1.770 9 C HN 0.699 nan 8.230 nan 0.000 0.440 10 K N 0.673 121.195 120.400 0.203 0.000 2.156 10 K HA 0.825 5.142 4.320 -0.006 0.000 0.254 10 K C -0.446 176.330 176.600 0.293 0.000 0.950 10 K CA 0.051 56.477 56.287 0.231 0.000 0.849 10 K CB 1.991 34.643 32.500 0.252 0.000 1.100 10 K HN 1.128 nan 8.250 nan 0.000 0.434 11 A N 0.845 123.830 122.820 0.275 0.000 2.594 11 A HA 0.675 4.992 4.320 -0.006 0.000 0.295 11 A C -1.582 176.161 177.584 0.265 0.000 1.071 11 A CA -0.807 51.404 52.037 0.291 0.000 0.685 11 A CB 1.597 20.588 19.000 -0.015 0.000 1.285 11 A HN 0.670 nan 8.150 nan 0.000 0.405 12 A N 1.204 124.243 122.820 0.366 0.000 2.343 12 A HA 0.562 4.878 4.320 -0.006 0.000 0.305 12 A C -0.169 177.457 177.584 0.070 0.000 1.308 12 A CA -0.175 51.917 52.037 0.092 0.000 0.949 12 A CB -0.567 18.317 19.000 -0.193 0.000 1.148 12 A HN 1.180 nan 8.150 nan 0.000 0.545 13 V N 3.423 123.308 119.914 -0.048 0.000 2.539 13 V HA 0.341 4.458 4.120 -0.006 0.000 0.292 13 V C -0.169 175.741 176.094 -0.306 0.000 1.045 13 V CA -0.518 61.596 62.300 -0.310 0.000 0.945 13 V CB 1.469 32.870 31.823 -0.703 0.000 0.993 13 V HN 0.757 nan 8.190 nan 0.000 0.464 14 L N 4.077 125.096 121.223 -0.339 0.000 2.295 14 L HA 0.450 4.786 4.340 -0.006 0.000 0.281 14 L C -0.122 176.579 176.870 -0.283 0.000 1.018 14 L CA 0.178 54.850 54.840 -0.279 0.000 0.841 14 L CB 0.957 42.889 42.059 -0.213 0.000 1.218 14 L HN 0.738 nan 8.230 nan 0.000 0.424 15 W N 2.089 123.367 121.300 -0.037 0.000 2.481 15 W HA 0.180 4.837 4.660 -0.006 0.000 0.293 15 W C 0.548 177.051 176.519 -0.027 0.000 1.201 15 W CA -0.028 57.307 57.345 -0.017 0.000 1.328 15 W CB 0.384 29.833 29.460 -0.018 0.000 1.112 15 W HN 0.374 nan 8.180 nan 0.000 0.546 16 E N -0.123 120.172 120.200 0.158 0.000 2.369 16 E HA 0.372 4.718 4.350 -0.006 0.000 0.270 16 E C -0.798 175.788 176.600 -0.023 0.000 0.909 16 E CA -0.884 55.555 56.400 0.065 0.000 0.775 16 E CB 2.255 31.987 29.700 0.053 0.000 1.270 16 E HN -0.234 nan 8.360 nan 0.000 0.445 17 L N 1.505 122.712 121.223 -0.027 0.000 2.464 17 L HA 0.168 4.504 4.340 -0.006 0.000 0.264 17 L C 0.509 177.336 176.870 -0.073 0.000 1.199 17 L CA -0.098 54.706 54.840 -0.060 0.000 0.818 17 L CB -0.054 41.986 42.059 -0.031 0.000 1.102 17 L HN 0.624 nan 8.230 nan 0.000 0.473 18 K N -0.220 120.124 120.400 -0.094 0.000 3.035 18 K HA -0.228 4.088 4.320 -0.006 0.000 0.262 18 K C -0.660 175.881 176.600 -0.099 0.000 1.024 18 K CA 0.734 56.969 56.287 -0.087 0.000 0.748 18 K CB -0.953 31.516 32.500 -0.052 0.000 1.247 18 K HN 0.346 nan 8.250 nan 0.000 0.482 19 K N -0.102 120.207 120.400 -0.153 0.000 2.400 19 K HA 0.500 4.817 4.320 -0.006 0.000 0.246 19 K C -2.707 173.746 176.600 -0.245 0.000 0.995 19 K CA -2.218 53.984 56.287 -0.142 0.000 0.840 19 K CB 1.341 33.789 32.500 -0.087 0.000 1.293 19 K HN -0.267 nan 8.250 nan 0.000 0.445 20 P HA 0.256 nan 4.420 nan 0.000 0.276 20 P C -0.752 176.400 177.300 -0.247 0.000 1.244 20 P CA -0.326 62.651 63.100 -0.206 0.000 0.801 20 P CB 0.349 32.004 31.700 -0.074 0.000 1.006 21 F N -0.112 119.719 119.950 -0.197 0.000 2.496 21 F HA 0.180 4.704 4.527 -0.006 0.000 0.344 21 F C 1.091 176.816 175.800 -0.126 0.000 1.155 21 F CA 0.892 58.770 58.000 -0.204 0.000 1.302 21 F CB 0.365 39.180 39.000 -0.308 0.000 1.159 21 F HN 0.110 nan 8.300 nan 0.000 0.595 22 S N 3.151 118.919 115.700 0.114 0.000 2.640 22 S HA 0.415 4.881 4.470 -0.006 0.000 0.320 22 S C -0.440 174.203 174.600 0.073 0.000 1.097 22 S CA -0.734 57.534 58.200 0.112 0.000 1.092 22 S CB 0.532 63.890 63.200 0.263 0.000 0.988 22 S HN 0.505 nan 8.310 nan 0.000 0.470 23 I N 1.567 122.138 120.570 0.002 0.000 2.452 23 I HA 0.501 4.667 4.170 -0.006 0.000 0.287 23 I C 0.002 176.158 176.117 0.066 0.000 1.079 23 I CA 0.144 61.436 61.300 -0.013 0.000 1.387 23 I CB 0.356 38.267 38.000 -0.148 0.000 1.404 23 I HN 0.471 nan 8.210 nan 0.000 0.522 24 E N 4.506 124.771 120.200 0.108 0.000 2.440 24 E HA 0.441 4.787 4.350 -0.006 0.000 0.263 24 E C -1.267 175.410 176.600 0.128 0.000 0.938 24 E CA -1.017 55.464 56.400 0.135 0.000 0.831 24 E CB 1.455 31.284 29.700 0.215 0.000 1.456 24 E HN 0.622 nan 8.360 nan 0.000 0.427 25 E N 1.339 121.614 120.200 0.125 0.000 2.200 25 E HA 0.306 4.652 4.350 -0.006 0.000 0.283 25 E C -0.823 175.849 176.600 0.120 0.000 1.015 25 E CA -0.500 55.969 56.400 0.116 0.000 0.819 25 E CB 1.536 31.294 29.700 0.098 0.000 1.081 25 E HN 0.288 nan 8.360 nan 0.000 0.397 26 V N 0.648 120.630 119.914 0.115 0.000 2.864 26 V HA 0.552 4.668 4.120 -0.006 0.000 0.314 26 V C -0.614 175.562 176.094 0.136 0.000 1.073 26 V CA -1.041 61.330 62.300 0.118 0.000 0.956 26 V CB 1.983 33.848 31.823 0.070 0.000 1.023 26 V HN 0.495 nan 8.190 nan 0.000 0.435 27 E N 2.122 122.410 120.200 0.147 0.000 2.146 27 E HA 0.580 4.927 4.350 -0.006 0.000 0.282 27 E C -0.848 175.851 176.600 0.165 0.000 0.989 27 E CA -0.355 56.118 56.400 0.122 0.000 0.799 27 E CB 1.799 31.552 29.700 0.089 0.000 1.088 27 E HN 0.654 nan 8.360 nan 0.000 0.397 28 V N 3.214 123.205 119.914 0.129 0.000 2.294 28 V HA 0.463 4.580 4.120 -0.006 0.000 0.272 28 V C 0.359 176.448 176.094 -0.008 0.000 1.027 28 V CA -0.945 61.415 62.300 0.100 0.000 0.823 28 V CB 0.883 32.801 31.823 0.158 0.000 1.030 28 V HN 0.823 nan 8.190 nan 0.000 0.457 29 A N 8.778 131.576 122.820 -0.037 0.000 2.466 29 A HA 0.504 4.820 4.320 -0.006 0.000 0.238 29 A C -1.809 175.739 177.584 -0.061 0.000 1.074 29 A CA -0.768 51.243 52.037 -0.044 0.000 0.774 29 A CB -0.175 18.800 19.000 -0.042 0.000 1.015 29 A HN 0.637 nan 8.150 nan 0.000 0.498 30 P HA 0.189 nan 4.420 nan 0.000 0.272 30 P C -2.669 174.601 177.300 -0.051 0.000 1.230 30 P CA -1.124 61.943 63.100 -0.054 0.000 0.788 30 P CB -0.304 31.368 31.700 -0.047 0.000 0.949 31 P HA 0.158 nan 4.420 nan 0.000 0.271 31 P C -0.110 177.164 177.300 -0.043 0.000 1.216 31 P CA 0.274 63.349 63.100 -0.042 0.000 0.776 31 P CB 1.013 32.694 31.700 -0.033 0.000 0.881 32 K N 1.220 121.595 120.400 -0.041 0.000 2.632 32 K HA 0.566 4.882 4.320 -0.006 0.000 0.267 32 K C 0.305 176.880 176.600 -0.043 0.000 1.028 32 K CA -0.900 55.365 56.287 -0.038 0.000 1.045 32 K CB 0.357 32.839 32.500 -0.029 0.000 1.400 32 K HN 0.466 nan 8.250 nan 0.000 0.522 33 A N 1.067 123.864 122.820 -0.038 0.000 2.545 33 A HA 0.039 4.355 4.320 -0.006 0.000 0.253 33 A C -0.645 176.946 177.584 0.012 0.000 1.074 33 A CA 0.485 52.478 52.037 -0.072 0.000 0.760 33 A CB -0.983 18.009 19.000 -0.013 0.000 1.005 33 A HN 0.881 nan 8.150 nan 0.000 0.506 34 H N -0.211 118.845 119.070 -0.024 0.000 2.839 34 H HA -0.142 4.411 4.556 -0.006 0.000 0.298 34 H C -0.032 175.279 175.328 -0.029 0.000 1.224 34 H CA 1.503 57.536 56.048 -0.024 0.000 1.144 34 H CB -1.466 28.281 29.762 -0.025 0.000 1.372 34 H HN 0.867 nan 8.280 nan 0.000 0.408 35 E N -0.369 119.850 120.200 0.031 0.000 2.359 35 E HA 0.729 5.075 4.350 -0.006 0.000 0.266 35 E C -0.589 176.008 176.600 -0.004 0.000 0.920 35 E CA -1.166 55.239 56.400 0.008 0.000 0.788 35 E CB 3.135 32.825 29.700 -0.016 0.000 1.279 35 E HN -0.010 nan 8.360 nan 0.000 0.438 36 V N 1.382 121.295 119.914 -0.002 0.000 2.686 36 V HA 0.394 4.511 4.120 -0.006 0.000 0.306 36 V C -0.734 175.366 176.094 0.010 0.000 1.065 36 V CA -0.784 61.517 62.300 0.002 0.000 0.894 36 V CB 2.007 33.834 31.823 0.007 0.000 1.004 36 V HN 0.531 nan 8.190 nan 0.000 0.424 37 R N 4.014 124.525 120.500 0.018 0.000 2.294 37 R HA 0.759 5.095 4.340 -0.006 0.000 0.319 37 R C -1.151 175.195 176.300 0.076 0.000 0.984 37 R CA -0.332 55.798 56.100 0.050 0.000 0.861 37 R CB 0.915 31.240 30.300 0.041 0.000 1.104 37 R HN 0.721 nan 8.270 nan 0.000 0.451 38 I N 3.155 123.770 120.570 0.076 0.000 2.530 38 I HA 0.324 4.491 4.170 -0.006 0.000 0.297 38 I C -0.306 175.772 176.117 -0.064 0.000 1.011 38 I CA -0.993 60.316 61.300 0.014 0.000 1.107 38 I CB 2.080 40.056 38.000 -0.041 0.000 1.285 38 I HN 0.442 nan 8.210 nan 0.000 0.436 39 K N 6.360 126.643 120.400 -0.194 0.000 2.264 39 K HA 0.365 4.682 4.320 -0.006 0.000 0.277 39 K C -0.550 175.740 176.600 -0.517 0.000 1.067 39 K CA -0.687 55.235 56.287 -0.609 0.000 0.900 39 K CB 0.662 32.862 32.500 -0.499 0.000 1.124 39 K HN 0.488 nan 8.250 nan 0.000 0.469 40 M N 4.261 123.422 119.600 -0.732 0.000 2.238 40 M HA -0.007 4.470 4.480 -0.006 0.000 0.350 40 M C 0.737 176.656 176.300 -0.636 0.000 1.321 40 M CA 0.261 55.057 55.300 -0.841 0.000 1.097 40 M CB 1.071 32.726 32.600 -1.574 0.000 1.713 40 M HN 0.481 nan 8.290 nan 0.000 0.455 41 V N 2.130 121.924 119.914 -0.201 0.000 2.908 41 V HA 0.352 4.468 4.120 -0.006 0.000 0.240 41 V C 0.575 176.851 176.094 0.303 0.000 1.117 41 V CA 0.821 63.158 62.300 0.063 0.000 1.133 41 V CB 0.587 32.411 31.823 0.001 0.000 0.857 41 V HN 0.906 nan 8.190 nan 0.000 0.478 42 A N -0.486 122.484 122.820 0.250 0.000 2.515 42 A HA 0.790 5.106 4.320 -0.006 0.000 0.298 42 A C -1.716 176.013 177.584 0.242 0.000 1.059 42 A CA -0.402 51.768 52.037 0.222 0.000 0.698 42 A CB 2.409 21.460 19.000 0.086 0.000 1.289 42 A HN 0.193 nan 8.150 nan 0.000 0.404 43 V N 1.468 121.505 119.914 0.204 0.000 2.711 43 V HA 0.706 4.823 4.120 -0.006 0.000 0.304 43 V C 0.344 176.505 176.094 0.111 0.000 1.097 43 V CA 0.427 62.840 62.300 0.189 0.000 0.906 43 V CB 1.759 33.813 31.823 0.384 0.000 1.015 43 V HN 1.655 nan 8.190 nan 0.000 0.427 44 G N 5.505 114.328 108.800 0.039 0.000 2.476 44 G HA2 0.625 4.581 3.960 -0.006 0.000 0.286 44 G HA3 0.625 4.581 3.960 -0.006 0.000 0.286 44 G C -0.601 174.309 174.900 0.016 0.000 1.177 44 G CA -0.678 44.423 45.100 0.001 0.000 0.870 44 G HN 0.753 nan 8.290 nan 0.000 0.528 45 I N 0.587 121.130 120.570 -0.045 0.000 2.312 45 I HA 0.232 4.398 4.170 -0.006 0.000 0.290 45 I C 0.113 176.165 176.117 -0.108 0.000 1.008 45 I CA -0.426 60.809 61.300 -0.108 0.000 1.226 45 I CB 1.203 38.945 38.000 -0.431 0.000 1.371 45 I HN 0.343 nan 8.210 nan 0.000 0.468 46 C N 4.425 123.718 119.300 -0.010 0.000 2.399 46 C HA 0.570 5.027 4.460 -0.006 0.000 0.348 46 C C 1.877 176.906 174.990 0.065 0.000 1.183 46 C CA -0.223 58.826 59.018 0.052 0.000 2.023 46 C CB 1.055 28.894 27.740 0.165 0.000 2.361 46 C HN 1.008 nan 8.230 nan 0.000 0.521 47 G N 1.976 110.777 108.800 0.002 0.000 2.462 47 G HA2 -0.140 3.817 3.960 -0.006 0.000 0.220 47 G HA3 -0.140 3.817 3.960 -0.006 0.000 0.220 47 G C 1.351 175.998 174.900 -0.420 0.000 1.121 47 G CA 1.692 46.699 45.100 -0.154 0.000 0.758 47 G HN 0.807 nan 8.290 nan 0.000 0.559 48 T N 0.858 115.349 114.554 -0.104 0.000 2.788 48 T HA -0.079 4.268 4.350 -0.006 0.000 0.268 48 T C 1.988 176.833 174.700 0.243 0.000 1.044 48 T CA 1.333 63.469 62.100 0.060 0.000 1.139 48 T CB -0.215 68.749 68.868 0.161 0.000 0.867 48 T HN 0.249 nan 8.240 nan 0.000 0.454 49 D N 0.997 121.630 120.400 0.388 0.000 2.117 49 D HA -0.111 4.526 4.640 -0.006 0.000 0.197 49 D C 1.919 178.482 176.300 0.437 0.000 0.987 49 D CA 1.188 55.464 54.000 0.460 0.000 0.829 49 D CB -0.390 40.835 40.800 0.707 0.000 0.961 49 D HN 0.362 nan 8.370 nan 0.000 0.460 50 D N -0.374 120.307 120.400 0.468 0.000 2.219 50 D HA -0.156 4.481 4.640 -0.006 0.000 0.205 50 D C 1.808 178.289 176.300 0.301 0.000 0.970 50 D CA 0.898 55.169 54.000 0.451 0.000 0.851 50 D CB 0.109 41.183 40.800 0.456 0.000 0.943 50 D HN 0.152 nan 8.370 nan 0.000 0.488 51 H N -0.676 118.527 119.070 0.222 0.000 2.387 51 H HA -0.031 4.521 4.556 -0.006 0.000 0.299 51 H C 2.272 177.654 175.328 0.090 0.000 1.090 51 H CA 0.933 57.067 56.048 0.143 0.000 1.332 51 H CB -0.533 29.315 29.762 0.144 0.000 1.386 51 H HN 0.122 nan 8.280 nan 0.000 0.516 52 V N 0.235 120.264 119.914 0.193 0.000 2.358 52 V HA -0.177 3.939 4.120 -0.006 0.000 0.246 52 V C 2.693 178.785 176.094 -0.004 0.000 1.047 52 V CA 1.198 63.527 62.300 0.049 0.000 1.035 52 V CB -0.641 31.109 31.823 -0.123 0.000 0.658 52 V HN 0.191 nan 8.190 nan 0.000 0.452 53 V N 0.259 120.164 119.914 -0.016 0.000 2.332 53 V HA -0.235 3.882 4.120 -0.006 0.000 0.248 53 V C 2.377 178.439 176.094 -0.055 0.000 1.055 53 V CA 2.400 64.628 62.300 -0.120 0.000 1.038 53 V CB -0.746 30.956 31.823 -0.202 0.000 0.651 53 V HN 0.595 nan 8.190 nan 0.000 0.450 54 S N -0.393 115.323 115.700 0.027 0.000 2.561 54 S HA 0.200 4.667 4.470 -0.006 0.000 0.225 54 S C 1.687 176.297 174.600 0.017 0.000 0.977 54 S CA 0.813 59.028 58.200 0.025 0.000 0.926 54 S CB 0.226 63.469 63.200 0.071 0.000 0.769 54 S HN 0.979 nan 8.310 nan 0.000 0.533 55 G N 1.001 109.814 108.800 0.021 0.000 2.159 55 G HA2 -0.315 3.641 3.960 -0.006 0.000 0.256 55 G HA3 -0.315 3.641 3.960 -0.006 0.000 0.256 55 G C 0.773 175.686 174.900 0.021 0.000 0.977 55 G CA 0.755 45.864 45.100 0.015 0.000 0.652 55 G HN 0.462 nan 8.290 nan 0.000 0.531 56 T N -0.312 114.263 114.554 0.034 0.000 2.812 56 T HA 0.169 4.516 4.350 -0.006 0.000 0.264 56 T C 1.299 176.002 174.700 0.006 0.000 1.042 56 T CA 1.486 63.584 62.100 -0.004 0.000 1.140 56 T CB 0.020 68.857 68.868 -0.053 0.000 0.870 56 T HN 0.491 nan 8.240 nan 0.000 0.445 57 M N 2.406 122.050 119.600 0.073 0.000 2.114 57 M HA 0.414 4.891 4.480 -0.006 0.000 0.332 57 M C -1.376 174.979 176.300 0.092 0.000 1.014 57 M CA -0.494 54.865 55.300 0.099 0.000 0.956 57 M CB 1.037 33.754 32.600 0.195 0.000 1.551 57 M HN -0.161 nan 8.290 nan 0.000 0.427 58 V N 4.361 124.315 119.914 0.067 0.000 2.614 58 V HA 0.428 4.544 4.120 -0.006 0.000 0.291 58 V C 0.285 176.425 176.094 0.076 0.000 1.049 58 V CA 0.150 62.482 62.300 0.054 0.000 1.038 58 V CB 1.225 33.067 31.823 0.032 0.000 0.980 58 V HN 0.944 nan 8.190 nan 0.000 0.481 59 T N 5.512 120.101 114.554 0.059 0.000 2.885 59 T HA 0.469 4.816 4.350 -0.006 0.000 0.322 59 T C -2.941 171.755 174.700 -0.007 0.000 1.387 59 T CA -1.011 61.130 62.100 0.068 0.000 1.041 59 T CB 2.118 71.092 68.868 0.177 0.000 1.287 59 T HN 0.450 nan 8.240 nan 0.000 0.491 60 P HA 0.446 nan 4.420 nan 0.000 0.271 60 P C -1.153 176.100 177.300 -0.077 0.000 1.220 60 P CA -0.325 62.624 63.100 -0.251 0.000 0.768 60 P CB 0.338 31.562 31.700 -0.793 0.000 0.848 61 L N 5.527 126.800 121.223 0.083 0.000 2.334 61 L HA 0.591 4.928 4.340 -0.006 0.000 0.272 61 L C -1.917 175.151 176.870 0.330 0.000 1.020 61 L CA -1.888 53.062 54.840 0.184 0.000 0.812 61 L CB 0.626 42.746 42.059 0.102 0.000 1.264 61 L HN 0.326 nan 8.230 nan 0.000 0.439 62 P HA 0.291 nan 4.420 nan 0.000 0.274 62 P C -1.192 176.153 177.300 0.075 0.000 1.237 62 P CA -0.260 62.890 63.100 0.083 0.000 0.793 62 P CB 2.111 33.803 31.700 -0.013 0.000 0.977 63 V N 2.295 122.177 119.914 -0.053 0.000 3.120 63 V HA 0.438 4.554 4.120 -0.006 0.000 0.303 63 V C -1.125 174.920 176.094 -0.081 0.000 1.238 63 V CA -1.045 61.258 62.300 0.004 0.000 1.008 63 V CB 2.264 34.134 31.823 0.079 0.000 1.064 63 V HN 0.348 nan 8.190 nan 0.000 0.434 64 I N 6.310 126.840 120.570 -0.066 0.000 2.330 64 I HA 0.353 4.520 4.170 -0.006 0.000 0.286 64 I C 0.268 176.419 176.117 0.056 0.000 1.025 64 I CA -0.222 61.031 61.300 -0.078 0.000 1.197 64 I CB 1.194 38.974 38.000 -0.366 0.000 1.358 64 I HN 0.492 nan 8.210 nan 0.000 0.467 65 L N 5.128 126.419 121.223 0.113 0.000 2.671 65 L HA 0.672 5.009 4.340 -0.006 0.000 0.188 65 L C 0.783 177.467 176.870 -0.310 0.000 1.165 65 L CA -0.474 54.351 54.840 -0.026 0.000 0.926 65 L CB 0.069 42.129 42.059 0.001 0.000 1.664 65 L HN 0.761 nan 8.230 nan 0.000 0.512 66 G N -0.253 108.158 108.800 -0.648 0.000 2.895 66 G HA2 -0.077 3.879 3.960 -0.006 0.000 0.686 66 G HA3 -0.077 3.879 3.960 -0.006 0.000 0.686 66 G C -0.383 174.419 174.900 -0.162 0.000 1.108 66 G CA -0.043 44.354 45.100 -1.171 0.000 0.761 66 G HN 1.146 nan 8.290 nan 0.000 0.611 67 H N -0.309 118.654 119.070 -0.178 0.000 3.861 67 H HA 0.215 4.767 4.556 -0.006 0.000 0.266 67 H C 0.270 175.568 175.328 -0.050 0.000 1.134 67 H CA 0.463 56.465 56.048 -0.077 0.000 1.195 67 H CB 0.457 30.171 29.762 -0.080 0.000 1.552 67 H HN 0.600 nan 8.280 nan 0.000 0.840 68 E N 1.770 121.678 120.200 -0.486 0.000 2.373 68 E HA 0.611 4.958 4.350 -0.006 0.000 0.233 68 E C -0.731 175.797 176.600 -0.121 0.000 1.035 68 E CA -0.369 55.876 56.400 -0.259 0.000 0.930 68 E CB 0.291 29.808 29.700 -0.304 0.000 1.278 68 E HN 0.502 nan 8.360 nan 0.000 0.452 69 A N 2.113 124.892 122.820 -0.069 0.000 2.486 69 A HA 1.008 5.325 4.320 -0.006 0.000 0.277 69 A C -1.201 176.365 177.584 -0.029 0.000 1.282 69 A CA -0.239 51.783 52.037 -0.025 0.000 0.784 69 A CB 1.745 20.731 19.000 -0.022 0.000 1.350 69 A HN 0.514 nan 8.150 nan 0.000 0.454 70 A N -1.781 121.023 122.820 -0.027 0.000 2.594 70 A HA 0.807 5.124 4.320 -0.006 0.000 0.296 70 A C -0.277 177.271 177.584 -0.060 0.000 1.056 70 A CA 0.285 52.300 52.037 -0.037 0.000 0.693 70 A CB 0.833 19.818 19.000 -0.026 0.000 1.278 70 A HN 2.537 nan 8.150 nan 0.000 0.408 71 G N 0.038 108.794 108.800 -0.072 0.000 2.570 71 G HA2 0.594 4.550 3.960 -0.006 0.000 0.310 71 G HA3 0.594 4.550 3.960 -0.006 0.000 0.310 71 G C -1.798 173.057 174.900 -0.075 0.000 1.266 71 G CA -0.472 44.565 45.100 -0.105 0.000 0.825 71 G HN 0.784 nan 8.290 nan 0.000 0.483 72 I N 0.979 121.498 120.570 -0.086 0.000 2.509 72 I HA 0.396 4.562 4.170 -0.006 0.000 0.293 72 I C 0.301 176.399 176.117 -0.032 0.000 1.020 72 I CA -0.915 60.357 61.300 -0.047 0.000 1.088 72 I CB 1.499 39.477 38.000 -0.035 0.000 1.267 72 I HN 0.187 nan 8.210 nan 0.000 0.430 73 V N 5.786 125.694 119.914 -0.010 0.000 2.485 73 V HA 0.023 4.140 4.120 -0.006 0.000 0.287 73 V C 1.485 177.598 176.094 0.031 0.000 1.022 73 V CA 0.132 62.437 62.300 0.008 0.000 1.067 73 V CB 0.707 32.533 31.823 0.005 0.000 0.967 73 V HN 0.861 nan 8.190 nan 0.000 0.479 74 E N 3.710 123.949 120.200 0.066 0.000 2.045 74 E HA -0.006 4.341 4.350 -0.006 0.000 0.190 74 E C 0.742 177.368 176.600 0.043 0.000 0.968 74 E CA 1.148 57.605 56.400 0.094 0.000 0.813 74 E CB 0.658 30.484 29.700 0.210 0.000 0.780 74 E HN 0.800 nan 8.360 nan 0.000 0.455 75 S N -0.406 115.312 115.700 0.029 0.000 2.588 75 S HA 0.603 5.070 4.470 -0.006 0.000 0.275 75 S C -0.753 173.845 174.600 -0.003 0.000 1.130 75 S CA -0.961 57.241 58.200 0.003 0.000 0.855 75 S CB 2.184 65.377 63.200 -0.013 0.000 1.116 75 S HN -0.019 nan 8.310 nan 0.000 0.472 76 V N 1.553 121.459 119.914 -0.014 0.000 2.581 76 V HA 0.759 4.875 4.120 -0.006 0.000 0.303 76 V C 1.099 177.169 176.094 -0.039 0.000 1.041 76 V CA 0.002 62.289 62.300 -0.022 0.000 0.907 76 V CB 1.680 33.490 31.823 -0.021 0.000 0.994 76 V HN 1.217 nan 8.190 nan 0.000 0.442 77 G N 2.138 110.908 108.800 -0.050 0.000 2.535 77 G HA2 0.314 4.271 3.960 -0.006 0.000 0.282 77 G HA3 0.314 4.271 3.960 -0.006 0.000 0.282 77 G C -0.149 174.683 174.900 -0.112 0.000 1.350 77 G CA -0.417 44.640 45.100 -0.071 0.000 1.039 77 G HN 0.734 nan 8.290 nan 0.000 0.509 78 E N -0.471 119.647 120.200 -0.136 0.000 2.366 78 E HA 0.345 4.691 4.350 -0.006 0.000 0.266 78 E C 1.276 177.669 176.600 -0.345 0.000 1.015 78 E CA 0.774 57.068 56.400 -0.176 0.000 0.906 78 E CB -0.045 29.573 29.700 -0.136 0.000 0.979 78 E HN 0.998 nan 8.360 nan 0.000 0.443 79 G N 2.980 111.609 108.800 -0.286 0.000 2.205 79 G HA2 -0.290 3.666 3.960 -0.006 0.000 0.261 79 G HA3 -0.290 3.666 3.960 -0.006 0.000 0.261 79 G C 0.330 175.077 174.900 -0.254 0.000 0.980 79 G CA 0.158 45.040 45.100 -0.363 0.000 0.632 79 G HN 0.545 nan 8.290 nan 0.000 0.533 80 V N 0.709 120.515 119.914 -0.180 0.000 2.763 80 V HA 0.464 4.581 4.120 -0.006 0.000 0.306 80 V C 1.448 177.540 176.094 -0.003 0.000 1.059 80 V CA 1.692 63.973 62.300 -0.032 0.000 1.138 80 V CB 1.443 33.250 31.823 -0.026 0.000 0.940 80 V HN 0.584 nan 8.190 nan 0.000 0.489 81 T N 0.548 115.122 114.554 0.034 0.000 3.009 81 T HA -0.020 4.326 4.350 -0.006 0.000 0.267 81 T C 1.475 176.187 174.700 0.021 0.000 0.942 81 T CA 0.630 62.745 62.100 0.025 0.000 0.883 81 T CB 0.040 68.930 68.868 0.037 0.000 1.192 81 T HN 0.878 nan 8.240 nan 0.000 0.524 82 T N 0.327 114.896 114.554 0.025 0.000 3.054 82 T HA 0.388 4.735 4.350 -0.006 0.000 0.259 82 T C 0.688 175.395 174.700 0.011 0.000 1.092 82 T CA 0.637 62.748 62.100 0.018 0.000 1.121 82 T CB -0.144 68.735 68.868 0.019 0.000 0.912 82 T HN 0.469 nan 8.240 nan 0.000 0.489 83 V N -1.125 118.794 119.914 0.010 0.000 3.130 83 V HA 0.869 4.985 4.120 -0.006 0.000 0.310 83 V C -1.535 174.561 176.094 0.002 0.000 1.158 83 V CA -1.396 60.907 62.300 0.005 0.000 1.029 83 V CB 2.542 34.368 31.823 0.004 0.000 1.057 83 V HN 0.580 nan 8.190 nan 0.000 0.436 84 K N 1.003 121.403 120.400 0.001 0.000 2.536 84 K HA 0.662 4.979 4.320 -0.006 0.000 0.269 84 K C -3.354 173.246 176.600 0.001 0.000 0.965 84 K CA -1.928 54.359 56.287 -0.001 0.000 0.860 84 K CB 2.052 34.551 32.500 -0.002 0.000 1.423 84 K HN 0.470 nan 8.250 nan 0.000 0.438 85 P HA -0.057 nan 4.420 nan 0.000 0.259 85 P C 0.543 177.847 177.300 0.006 0.000 1.163 85 P CA 2.155 65.259 63.100 0.006 0.000 0.760 85 P CB 0.195 31.898 31.700 0.005 0.000 0.762 86 G N 2.131 110.936 108.800 0.008 0.000 2.232 86 G HA2 -0.185 3.772 3.960 -0.006 0.000 0.226 86 G HA3 -0.185 3.772 3.960 -0.006 0.000 0.226 86 G C 0.082 174.982 174.900 0.000 0.000 0.996 86 G CA -0.363 44.740 45.100 0.005 0.000 0.626 86 G HN 0.515 nan 8.290 nan 0.000 0.509 87 D N 1.160 121.560 120.400 -0.001 0.000 2.372 87 D HA 0.309 4.946 4.640 -0.006 0.000 0.243 87 D C 0.409 176.705 176.300 -0.007 0.000 1.121 87 D CA 0.312 54.311 54.000 -0.003 0.000 0.898 87 D CB 0.678 41.477 40.800 -0.002 0.000 1.202 87 D HN 0.222 nan 8.370 nan 0.000 0.428 88 K N 1.045 121.440 120.400 -0.007 0.000 2.234 88 K HA 0.350 4.667 4.320 -0.006 0.000 0.282 88 K C -0.256 176.337 176.600 -0.012 0.000 1.039 88 K CA -0.547 55.733 56.287 -0.011 0.000 0.928 88 K CB 1.355 33.851 32.500 -0.007 0.000 1.039 88 K HN 0.235 nan 8.250 nan 0.000 0.470 89 V N 0.296 120.198 119.914 -0.019 0.000 3.130 89 V HA 0.616 4.733 4.120 -0.006 0.000 0.310 89 V C -0.666 175.413 176.094 -0.024 0.000 1.158 89 V CA -1.127 61.162 62.300 -0.018 0.000 1.029 89 V CB 1.899 33.712 31.823 -0.016 0.000 1.057 89 V HN 0.606 nan 8.190 nan 0.000 0.436 90 I N 3.383 123.941 120.570 -0.020 0.000 2.439 90 I HA 0.461 4.628 4.170 -0.006 0.000 0.285 90 I C -2.531 173.577 176.117 -0.015 0.000 1.021 90 I CA -2.033 59.254 61.300 -0.022 0.000 1.091 90 I CB 2.843 40.830 38.000 -0.022 0.000 1.242 90 I HN 0.542 nan 8.210 nan 0.000 0.439 91 P HA 0.168 nan 4.420 nan 0.000 0.271 91 P C -1.028 176.273 177.300 0.001 0.000 1.216 91 P CA -0.152 62.944 63.100 -0.006 0.000 0.776 91 P CB 0.902 32.599 31.700 -0.005 0.000 0.881 92 L N 2.426 123.651 121.223 0.003 0.000 2.257 92 L HA 0.368 4.705 4.340 -0.006 0.000 0.290 92 L C 1.739 178.609 176.870 -0.001 0.000 1.044 92 L CA -0.740 54.104 54.840 0.006 0.000 0.810 92 L CB 1.002 43.063 42.059 0.003 0.000 1.193 92 L HN 0.350 nan 8.230 nan 0.000 0.425 93 A N 4.699 127.525 122.820 0.011 0.000 2.125 93 A HA 0.033 4.350 4.320 -0.006 0.000 0.219 93 A C 0.819 178.366 177.584 -0.061 0.000 1.156 93 A CA 1.098 53.119 52.037 -0.027 0.000 0.671 93 A CB -0.196 18.807 19.000 0.006 0.000 0.794 93 A HN 0.495 nan 8.150 nan 0.000 0.459 94 I N 0.268 120.822 120.570 -0.026 0.000 2.512 94 I HA 0.317 4.484 4.170 -0.006 0.000 0.287 94 I C -2.625 173.472 176.117 -0.032 0.000 1.069 94 I CA -2.810 58.467 61.300 -0.037 0.000 1.056 94 I CB 1.921 39.931 38.000 0.018 0.000 1.229 94 I HN -0.021 nan 8.210 nan 0.000 0.429 95 P HA 0.203 nan 4.420 nan 0.000 0.279 95 P C -1.012 176.265 177.300 -0.038 0.000 1.282 95 P CA -0.439 62.633 63.100 -0.047 0.000 0.788 95 P CB 1.306 32.967 31.700 -0.064 0.000 1.139 96 Q N -0.064 119.719 119.800 -0.028 0.000 3.090 96 Q HA 0.231 4.568 4.340 -0.006 0.000 0.241 96 Q C 0.914 176.898 176.000 -0.027 0.000 0.958 96 Q CA -0.474 55.318 55.803 -0.019 0.000 0.715 96 Q CB -0.315 28.425 28.738 0.003 0.000 1.298 96 Q HN 0.573 nan 8.270 nan 0.000 0.468 97 C N 0.610 119.885 119.300 -0.042 0.000 2.410 97 C HA 0.195 4.652 4.460 -0.006 0.000 0.281 97 C C 1.823 176.789 174.990 -0.040 0.000 1.318 97 C CA 1.044 60.033 59.018 -0.048 0.000 1.776 97 C CB -1.175 26.529 27.740 -0.060 0.000 1.942 97 C HN 1.060 nan 8.230 nan 0.000 0.508 98 G N 0.398 109.181 108.800 -0.028 0.000 2.267 98 G HA2 -0.345 3.612 3.960 -0.006 0.000 0.257 98 G HA3 -0.345 3.612 3.960 -0.006 0.000 0.257 98 G C 0.813 175.700 174.900 -0.022 0.000 0.998 98 G CA 0.859 45.947 45.100 -0.020 0.000 0.620 98 G HN 0.598 nan 8.290 nan 0.000 0.529 99 K N -0.529 119.852 120.400 -0.031 0.000 2.353 99 K HA 0.419 4.736 4.320 -0.006 0.000 0.195 99 K C 1.265 177.849 176.600 -0.027 0.000 1.031 99 K CA 0.192 56.462 56.287 -0.030 0.000 1.079 99 K CB 0.382 32.858 32.500 -0.039 0.000 0.857 99 K HN 0.392 nan 8.250 nan 0.000 0.535 100 C N 1.354 120.637 119.300 -0.028 0.000 2.727 100 C HA 0.078 4.534 4.460 -0.006 0.000 0.401 100 C C 2.186 177.167 174.990 -0.015 0.000 1.294 100 C CA -0.258 58.743 59.018 -0.027 0.000 2.134 100 C CB 0.466 28.188 27.740 -0.031 0.000 2.724 100 C HN 0.564 nan 8.230 nan 0.000 0.677 101 R N 1.398 121.891 120.500 -0.012 0.000 2.092 101 R HA -0.076 4.261 4.340 -0.006 0.000 0.231 101 R C 1.590 177.891 176.300 0.001 0.000 1.119 101 R CA 1.665 57.763 56.100 -0.005 0.000 0.970 101 R CB -0.088 30.210 30.300 -0.003 0.000 0.864 101 R HN 0.726 nan 8.270 nan 0.000 0.440 102 I N 0.624 121.195 120.570 0.002 0.000 2.286 102 I HA -0.220 3.947 4.170 -0.006 0.000 0.245 102 I C 2.440 178.564 176.117 0.012 0.000 1.104 102 I CA 0.735 62.043 61.300 0.014 0.000 1.397 102 I CB -1.309 36.707 38.000 0.026 0.000 1.072 102 I HN 0.300 nan 8.210 nan 0.000 0.417 103 C N 1.078 120.378 119.300 0.001 0.000 2.425 103 C HA -0.115 4.341 4.460 -0.006 0.000 0.277 103 C C 2.613 177.607 174.990 0.006 0.000 1.280 103 C CA 0.588 59.607 59.018 0.002 0.000 1.744 103 C CB -0.810 26.925 27.740 -0.010 0.000 1.989 103 C HN 0.433 nan 8.230 nan 0.000 0.491 104 K N 0.514 120.915 120.400 0.002 0.000 2.439 104 K HA -0.035 4.281 4.320 -0.006 0.000 0.197 104 K C 0.489 177.094 176.600 0.007 0.000 1.041 104 K CA 0.296 56.585 56.287 0.003 0.000 0.970 104 K CB -0.253 32.247 32.500 -0.001 0.000 0.773 104 K HN 0.375 nan 8.250 nan 0.000 0.479 105 N N 2.200 120.906 118.700 0.010 0.000 2.415 105 N HA 0.032 4.769 4.740 -0.006 0.000 0.246 105 N C -1.793 173.726 175.510 0.015 0.000 1.078 105 N CA -2.064 50.992 53.050 0.011 0.000 0.942 105 N CB 1.204 39.699 38.487 0.012 0.000 1.140 105 N HN -0.085 nan 8.380 nan 0.000 0.501 106 P HA -0.140 nan 4.420 nan 0.000 0.228 106 P C 0.439 177.747 177.300 0.014 0.000 1.151 106 P CA 1.102 64.213 63.100 0.018 0.000 0.770 106 P CB 0.339 32.049 31.700 0.016 0.000 0.786 107 E N 0.025 120.230 120.200 0.008 0.000 2.415 107 E HA 0.055 4.402 4.350 -0.006 0.000 0.197 107 E C 0.525 177.124 176.600 -0.002 0.000 1.007 107 E CA -0.195 56.205 56.400 -0.001 0.000 0.890 107 E CB 0.062 29.760 29.700 -0.004 0.000 0.891 107 E HN 0.183 nan 8.360 nan 0.000 0.496 108 S N 0.458 116.165 115.700 0.011 0.000 2.689 108 S HA 0.349 4.815 4.470 -0.006 0.000 0.306 108 S C 0.264 174.889 174.600 0.042 0.000 1.104 108 S CA -0.445 57.768 58.200 0.022 0.000 0.973 108 S CB 1.361 64.580 63.200 0.032 0.000 1.121 108 S HN 0.307 nan 8.310 nan 0.000 0.523 109 N N -1.036 117.705 118.700 0.069 0.000 2.075 109 N HA -0.028 4.709 4.740 -0.006 0.000 0.226 109 N C -0.600 174.985 175.510 0.125 0.000 1.343 109 N CA -0.133 52.969 53.050 0.087 0.000 0.881 109 N CB -0.392 38.150 38.487 0.092 0.000 1.100 109 N HN 0.622 nan 8.380 nan 0.000 0.495 110 Y N 3.013 123.306 120.300 -0.012 0.000 2.604 110 Y HA 0.240 4.787 4.550 -0.005 0.000 0.341 110 Y C 0.546 176.434 175.900 -0.019 0.000 1.249 110 Y CA -1.187 56.902 58.100 -0.019 0.000 1.926 110 Y CB -0.968 37.476 38.460 -0.027 0.000 1.941 110 Y HN 0.240 nan 8.280 nan 0.000 0.426 111 C N 4.671 123.894 119.300 -0.128 0.000 2.597 111 C HA -0.076 4.381 4.460 -0.006 0.000 0.412 111 C C 1.857 176.684 174.990 -0.271 0.000 1.348 111 C CA -0.344 58.583 59.018 -0.153 0.000 1.769 111 C CB -0.660 27.013 27.740 -0.112 0.000 2.641 111 C HN 0.927 nan 8.230 nan 0.000 0.612 112 L N 4.249 125.369 121.223 -0.172 0.000 2.353 112 L HA -0.047 4.289 4.340 -0.006 0.000 0.220 112 L C 2.452 179.218 176.870 -0.173 0.000 1.133 112 L CA 1.614 56.354 54.840 -0.168 0.000 0.798 112 L CB -0.390 41.614 42.059 -0.091 0.000 0.922 112 L HN 0.672 nan 8.230 nan 0.000 0.445 113 K N 0.376 120.680 120.400 -0.159 0.000 2.525 113 K HA 0.008 4.324 4.320 -0.006 0.000 0.192 113 K C 0.391 176.895 176.600 -0.160 0.000 1.029 113 K CA -0.020 56.187 56.287 -0.134 0.000 1.029 113 K CB -0.944 31.494 32.500 -0.103 0.000 0.814 113 K HN 0.567 nan 8.250 nan 0.000 0.503 114 N N 0.800 119.353 118.700 -0.245 0.000 2.381 114 N HA -0.095 4.642 4.740 -0.006 0.000 0.241 114 N C 0.019 175.420 175.510 -0.183 0.000 1.279 114 N CA 0.058 52.951 53.050 -0.263 0.000 0.896 114 N CB 0.522 38.710 38.487 -0.499 0.000 1.118 114 N HN -0.217 nan 8.380 nan 0.000 0.438 115 D N 0.215 120.532 120.400 -0.139 0.000 2.593 115 D HA 0.195 4.831 4.640 -0.006 0.000 0.241 115 D C 0.334 176.597 176.300 -0.062 0.000 1.257 115 D CA -0.224 53.724 54.000 -0.086 0.000 0.828 115 D CB 0.151 40.910 40.800 -0.068 0.000 1.049 115 D HN 0.382 nan 8.370 nan 0.000 0.490 116 V N -0.723 119.161 119.914 -0.049 0.000 2.492 116 V HA -0.030 4.086 4.120 -0.006 0.000 0.241 116 V C 2.350 178.496 176.094 0.088 0.000 1.041 116 V CA 0.830 63.151 62.300 0.034 0.000 1.057 116 V CB -0.375 31.530 31.823 0.137 0.000 0.711 116 V HN 0.142 nan 8.190 nan 0.000 0.468 117 S N 0.797 116.573 115.700 0.126 0.000 2.353 117 S HA -0.151 4.315 4.470 -0.006 0.000 0.222 117 S C 1.313 175.945 174.600 0.053 0.000 1.035 117 S CA 1.945 60.218 58.200 0.121 0.000 1.025 117 S CB -0.256 63.029 63.200 0.142 0.000 0.902 117 S HN 0.591 nan 8.310 nan 0.000 0.440 118 N N 1.088 119.803 118.700 0.025 0.000 2.790 118 N HA 0.262 4.999 4.740 -0.006 0.000 0.256 118 N C -3.115 172.399 175.510 0.007 0.000 1.409 118 N CA -2.087 50.971 53.050 0.014 0.000 0.799 118 N CB 0.822 39.313 38.487 0.007 0.000 1.170 118 N HN 0.055 nan 8.380 nan 0.000 0.507 119 P HA -0.022 nan 4.420 nan 0.000 0.255 119 P C -0.037 177.264 177.300 0.001 0.000 1.173 119 P CA 0.290 63.400 63.100 0.017 0.000 0.780 119 P CB 0.986 32.713 31.700 0.045 0.000 0.758 120 Q N 2.604 122.407 119.800 0.004 0.000 2.349 120 Q HA 0.119 4.456 4.340 -0.006 0.000 0.209 120 Q C 1.538 177.547 176.000 0.017 0.000 0.920 120 Q CA 1.098 56.904 55.803 0.005 0.000 0.901 120 Q CB -0.192 28.556 28.738 0.017 0.000 1.021 120 Q HN 0.791 nan 8.270 nan 0.000 0.519 121 G N 2.289 111.130 108.800 0.068 0.000 2.212 121 G HA2 -0.235 3.722 3.960 -0.006 0.000 0.255 121 G HA3 -0.235 3.722 3.960 -0.006 0.000 0.255 121 G C 0.252 175.335 174.900 0.305 0.000 1.062 121 G CA 0.704 45.915 45.100 0.186 0.000 0.815 121 G HN 0.487 nan 8.290 nan 0.000 0.497 122 T N -3.095 111.537 114.554 0.130 0.000 2.669 122 T HA 0.800 5.146 4.350 -0.006 0.000 0.283 122 T C 0.353 174.908 174.700 -0.242 0.000 1.019 122 T CA -0.979 61.101 62.100 -0.034 0.000 1.039 122 T CB 1.966 70.837 68.868 0.004 0.000 1.374 122 T HN 0.502 nan 8.240 nan 0.000 0.523 123 L N 0.785 121.791 121.223 -0.361 0.000 2.448 123 L HA 0.387 4.724 4.340 -0.006 0.000 0.258 123 L C 2.024 178.808 176.870 -0.144 0.000 1.104 123 L CA -0.891 53.778 54.840 -0.284 0.000 0.800 123 L CB 0.588 42.467 42.059 -0.300 0.000 1.241 123 L HN 0.843 nan 8.230 nan 0.000 0.472 124 Q N 0.330 120.065 119.800 -0.107 0.000 2.376 124 Q HA -0.207 4.130 4.340 -0.006 0.000 0.211 124 Q C 0.760 176.723 176.000 -0.062 0.000 0.986 124 Q CA 1.445 57.202 55.803 -0.077 0.000 0.886 124 Q CB -0.093 28.603 28.738 -0.070 0.000 0.927 124 Q HN 0.611 nan 8.270 nan 0.000 0.457 125 D N -1.515 118.846 120.400 -0.064 0.000 2.328 125 D HA 0.031 4.667 4.640 -0.006 0.000 0.221 125 D C 0.984 177.262 176.300 -0.038 0.000 1.072 125 D CA 0.705 54.678 54.000 -0.045 0.000 0.850 125 D CB 0.178 40.955 40.800 -0.038 0.000 0.922 125 D HN 0.247 nan 8.370 nan 0.000 0.516 126 G N 0.458 109.232 108.800 -0.043 0.000 2.143 126 G HA2 -0.252 3.705 3.960 -0.006 0.000 0.249 126 G HA3 -0.252 3.705 3.960 -0.006 0.000 0.249 126 G C 0.376 175.270 174.900 -0.009 0.000 0.981 126 G CA 0.689 45.777 45.100 -0.020 0.000 0.665 126 G HN 0.804 nan 8.290 nan 0.000 0.528 127 T N -2.744 111.787 114.554 -0.038 0.000 2.887 127 T HA 0.782 5.129 4.350 -0.006 0.000 0.292 127 T C -0.212 174.458 174.700 -0.051 0.000 1.087 127 T CA 0.187 62.276 62.100 -0.019 0.000 1.009 127 T CB 2.222 71.080 68.868 -0.017 0.000 1.203 127 T HN 0.912 nan 8.240 nan 0.000 0.518 128 S N -0.900 114.824 115.700 0.039 0.000 2.638 128 S HA 0.547 5.013 4.470 -0.006 0.000 0.298 128 S C 0.423 175.096 174.600 0.121 0.000 1.111 128 S CA -0.908 57.398 58.200 0.178 0.000 1.027 128 S CB 0.826 64.178 63.200 0.254 0.000 1.064 128 S HN 0.671 nan 8.310 nan 0.000 0.525 129 R N 1.133 121.726 120.500 0.155 0.000 2.509 129 R HA 0.232 4.568 4.340 -0.006 0.000 0.297 129 R C -1.052 175.105 176.300 -0.239 0.000 0.951 129 R CA 0.105 56.122 56.100 -0.138 0.000 1.103 129 R CB -0.038 30.100 30.300 -0.269 0.000 1.283 129 R HN 0.459 nan 8.270 nan 0.000 0.534 130 F N 0.848 120.829 119.950 0.053 0.000 2.422 130 F HA 0.448 4.971 4.527 -0.006 0.000 0.333 130 F C 0.451 176.252 175.800 0.002 0.000 1.095 130 F CA -0.521 57.464 58.000 -0.026 0.000 1.038 130 F CB 1.898 40.813 39.000 -0.142 0.000 1.156 130 F HN -0.317 nan 8.300 nan 0.000 0.483 131 T N 1.511 116.210 114.554 0.241 0.000 3.071 131 T HA 0.323 4.669 4.350 -0.006 0.000 0.311 131 T C -1.601 173.193 174.700 0.156 0.000 1.042 131 T CA -0.571 61.624 62.100 0.158 0.000 1.028 131 T CB 1.341 70.280 68.868 0.118 0.000 1.068 131 T HN 0.729 nan 8.240 nan 0.000 0.451 132 C N 4.548 123.957 119.300 0.181 0.000 2.386 132 C HA 0.704 5.161 4.460 -0.006 0.000 0.318 132 C C 0.399 175.532 174.990 0.239 0.000 1.128 132 C CA -0.416 58.741 59.018 0.230 0.000 1.438 132 C CB -1.095 26.838 27.740 0.321 0.000 1.987 132 C HN 1.070 nan 8.230 nan 0.000 0.426 133 R N 3.627 124.218 120.500 0.152 0.000 3.084 133 R HA -0.199 4.138 4.340 -0.006 0.000 0.258 133 R C 1.213 177.562 176.300 0.083 0.000 0.914 133 R CA 1.043 57.202 56.100 0.097 0.000 0.646 133 R CB -0.904 29.437 30.300 0.070 0.000 1.330 133 R HN 1.100 nan 8.270 nan 0.000 0.465 134 R N -1.571 118.976 120.500 0.077 0.000 4.023 134 R HA -0.326 4.011 4.340 -0.006 0.000 0.368 134 R C -1.041 175.302 176.300 0.072 0.000 1.187 134 R CA 2.320 58.458 56.100 0.062 0.000 1.089 134 R CB -1.646 28.678 30.300 0.040 0.000 1.574 134 R HN 0.632 nan 8.270 nan 0.000 0.564 135 K N 0.745 121.208 120.400 0.106 0.000 2.376 135 K HA 0.596 4.912 4.320 -0.006 0.000 0.257 135 K C -2.632 174.042 176.600 0.123 0.000 0.939 135 K CA -2.388 53.969 56.287 0.117 0.000 0.809 135 K CB 2.709 35.301 32.500 0.154 0.000 1.121 135 K HN -0.155 nan 8.250 nan 0.000 0.425 136 P HA 0.088 nan 4.420 nan 0.000 0.271 136 P C -0.508 176.788 177.300 -0.007 0.000 1.218 136 P CA -0.234 62.892 63.100 0.043 0.000 0.780 136 P CB 0.610 32.312 31.700 0.005 0.000 0.901 137 I N 2.684 123.269 120.570 0.026 0.000 2.441 137 I HA 0.287 4.454 4.170 -0.006 0.000 0.295 137 I C 0.950 177.091 176.117 0.041 0.000 0.994 137 I CA -0.946 60.334 61.300 -0.032 0.000 1.144 137 I CB 0.523 38.480 38.000 -0.071 0.000 1.314 137 I HN 0.435 nan 8.210 nan 0.000 0.445 138 H N 4.499 123.653 119.070 0.139 0.000 2.690 138 H HA 0.222 4.774 4.556 -0.005 0.000 0.365 138 H C 0.158 175.642 175.328 0.258 0.000 1.142 138 H CA 0.233 56.415 56.048 0.225 0.000 1.417 138 H CB 0.688 30.552 29.762 0.171 0.000 1.446 138 H HN 0.435 nan 8.280 nan 0.000 0.599 139 H N 1.009 120.315 119.070 0.392 0.000 2.499 139 H HA 0.184 4.737 4.556 -0.006 0.000 0.352 139 H C -0.833 174.711 175.328 0.360 0.000 1.237 139 H CA -0.400 55.872 56.048 0.374 0.000 1.343 139 H CB 1.406 31.333 29.762 0.274 0.000 1.578 139 H HN 0.450 nan 8.280 nan 0.000 0.577 140 F N 1.451 121.552 119.950 0.251 0.000 2.536 140 F HA 0.180 4.704 4.527 -0.006 0.000 0.322 140 F C 0.074 175.941 175.800 0.112 0.000 1.144 140 F CA -0.714 57.371 58.000 0.142 0.000 0.924 140 F CB 0.483 39.544 39.000 0.102 0.000 1.181 140 F HN 0.539 nan 8.300 nan 0.000 0.438 141 L N 6.047 127.045 121.223 -0.375 0.000 4.179 141 L HA -0.310 4.026 4.340 -0.006 0.000 0.418 141 L C 1.185 177.972 176.870 -0.138 0.000 1.168 141 L CA 0.890 55.495 54.840 -0.392 0.000 0.972 141 L CB -1.990 39.657 42.059 -0.688 0.000 2.005 141 L HN 1.183 nan 8.230 nan 0.000 0.935 142 G N 0.062 108.857 108.800 -0.008 0.000 2.189 142 G HA2 -0.365 3.592 3.960 -0.006 0.000 0.267 142 G HA3 -0.365 3.592 3.960 -0.006 0.000 0.267 142 G C 0.645 175.605 174.900 0.099 0.000 0.975 142 G CA 0.878 45.997 45.100 0.031 0.000 0.644 142 G HN 0.871 nan 8.290 nan 0.000 0.537 143 I N -4.098 116.546 120.570 0.124 0.000 4.471 143 I HA 0.456 4.622 4.170 -0.006 0.000 0.326 143 I C 1.014 177.251 176.117 0.200 0.000 1.300 143 I CA 0.517 61.901 61.300 0.140 0.000 1.237 143 I CB 0.065 38.102 38.000 0.061 0.000 1.195 143 I HN 0.113 nan 8.210 nan 0.000 0.427 144 S N 3.102 118.950 115.700 0.245 0.000 3.245 144 S HA -0.173 4.293 4.470 -0.006 0.000 0.306 144 S C 1.225 175.876 174.600 0.085 0.000 0.878 144 S CA 1.092 59.416 58.200 0.207 0.000 1.354 144 S CB -1.193 62.165 63.200 0.263 0.000 0.969 144 S HN 0.837 nan 8.310 nan 0.000 0.493 145 T N -2.022 112.523 114.554 -0.015 0.000 3.129 145 T HA 0.179 4.526 4.350 -0.006 0.000 0.251 145 T C 0.477 175.203 174.700 0.044 0.000 1.117 145 T CA 0.003 62.070 62.100 -0.056 0.000 1.034 145 T CB -0.363 68.460 68.868 -0.076 0.000 0.968 145 T HN 0.580 nan 8.240 nan 0.000 0.526 146 F N 2.453 122.427 119.950 0.040 0.000 2.783 146 F HA 0.466 4.990 4.527 -0.006 0.000 0.338 146 F C 0.917 176.676 175.800 -0.069 0.000 1.178 146 F CA -0.756 57.280 58.000 0.060 0.000 1.343 146 F CB -0.095 38.945 39.000 0.066 0.000 1.496 146 F HN 0.193 nan 8.300 nan 0.000 0.583 147 S N -0.197 115.457 115.700 -0.076 0.000 2.537 147 S HA 0.183 4.650 4.470 -0.006 0.000 0.271 147 S C 0.366 174.683 174.600 -0.471 0.000 1.148 147 S CA -0.633 57.457 58.200 -0.185 0.000 0.868 147 S CB 1.833 64.948 63.200 -0.142 0.000 1.115 147 S HN 0.429 nan 8.310 nan 0.000 0.461 148 Q N 0.870 120.484 119.800 -0.310 0.000 2.364 148 Q HA 0.067 4.404 4.340 -0.006 0.000 0.207 148 Q C -0.844 174.781 176.000 -0.626 0.000 0.970 148 Q CA 1.258 56.778 55.803 -0.472 0.000 0.888 148 Q CB 0.094 28.785 28.738 -0.078 0.000 0.951 148 Q HN 0.611 nan 8.270 nan 0.000 0.469 149 Y N -1.794 118.413 120.300 -0.156 0.000 2.479 149 Y HA 0.382 4.929 4.550 -0.006 0.000 0.338 149 Y C -0.463 175.480 175.900 0.071 0.000 1.055 149 Y CA -0.796 57.268 58.100 -0.061 0.000 1.023 149 Y CB 2.543 41.002 38.460 -0.002 0.000 1.287 149 Y HN -0.353 nan 8.280 nan 0.000 0.447 150 T N 2.136 116.819 114.554 0.214 0.000 2.923 150 T HA 0.682 5.028 4.350 -0.006 0.000 0.311 150 T C -2.018 172.753 174.700 0.119 0.000 1.183 150 T CA -0.539 61.719 62.100 0.264 0.000 1.020 150 T CB 1.007 70.024 68.868 0.248 0.000 1.165 150 T HN 0.335 nan 8.240 nan 0.000 0.482 151 V N 5.192 125.122 119.914 0.026 0.000 2.370 151 V HA 0.716 4.832 4.120 -0.006 0.000 0.283 151 V C 0.433 176.545 176.094 0.029 0.000 1.023 151 V CA -0.572 61.725 62.300 -0.005 0.000 0.857 151 V CB 0.939 32.716 31.823 -0.077 0.000 0.985 151 V HN 0.820 nan 8.190 nan 0.000 0.443 152 V N 1.300 121.229 119.914 0.024 0.000 3.113 152 V HA 0.685 4.802 4.120 -0.006 0.000 0.316 152 V C -0.299 175.791 176.094 -0.007 0.000 1.125 152 V CA -0.887 61.424 62.300 0.019 0.000 1.026 152 V CB 2.217 34.058 31.823 0.030 0.000 1.080 152 V HN 0.714 nan 8.190 nan 0.000 0.444 153 D N 1.095 121.484 120.400 -0.018 0.000 2.339 153 D HA 0.116 4.752 4.640 -0.006 0.000 0.245 153 D C 0.837 177.138 176.300 0.002 0.000 1.115 153 D CA 0.349 54.341 54.000 -0.014 0.000 0.917 153 D CB 1.942 42.724 40.800 -0.031 0.000 1.192 153 D HN 0.917 nan 8.370 nan 0.000 0.428 154 E N 1.506 121.721 120.200 0.023 0.000 2.118 154 E HA -0.241 4.106 4.350 -0.006 0.000 0.195 154 E C 1.197 177.805 176.600 0.012 0.000 0.992 154 E CA 1.166 57.585 56.400 0.031 0.000 0.804 154 E CB 0.098 29.844 29.700 0.076 0.000 0.741 154 E HN 0.419 nan 8.360 nan 0.000 0.458 155 N N 0.220 118.918 118.700 -0.003 0.000 2.521 155 N HA -0.049 4.687 4.740 -0.006 0.000 0.188 155 N C 0.542 176.043 175.510 -0.016 0.000 1.146 155 N CA 0.932 53.972 53.050 -0.015 0.000 0.893 155 N CB 0.242 38.709 38.487 -0.033 0.000 0.975 155 N HN 0.130 nan 8.380 nan 0.000 0.451 156 A N -0.432 122.380 122.820 -0.013 0.000 2.630 156 A HA 0.540 4.857 4.320 -0.006 0.000 0.290 156 A C -0.260 177.322 177.584 -0.004 0.000 1.267 156 A CA -0.471 51.558 52.037 -0.013 0.000 0.950 156 A CB 0.117 19.106 19.000 -0.019 0.000 1.144 156 A HN 0.148 nan 8.150 nan 0.000 0.527 157 V N -0.516 119.397 119.914 -0.001 0.000 2.891 157 V HA 0.720 4.836 4.120 -0.006 0.000 0.304 157 V C -1.326 174.769 176.094 0.001 0.000 1.171 157 V CA -0.036 62.264 62.300 -0.000 0.000 0.943 157 V CB 1.904 33.727 31.823 0.001 0.000 1.037 157 V HN 0.794 nan 8.190 nan 0.000 0.427 158 A N 5.866 128.685 122.820 -0.001 0.000 2.343 158 A HA 0.737 5.054 4.320 -0.006 0.000 0.316 158 A C -0.543 177.040 177.584 -0.002 0.000 1.104 158 A CA -0.706 51.331 52.037 0.000 0.000 0.768 158 A CB 1.516 20.517 19.000 0.000 0.000 1.213 158 A HN 0.767 nan 8.150 nan 0.000 0.456 159 K N 3.697 124.097 120.400 0.001 0.000 2.379 159 K HA 0.357 4.673 4.320 -0.006 0.000 0.284 159 K C -0.389 176.212 176.600 0.000 0.000 1.044 159 K CA 0.073 56.360 56.287 0.000 0.000 0.974 159 K CB 0.053 32.554 32.500 0.003 0.000 0.962 159 K HN 0.749 nan 8.250 nan 0.000 0.474 160 I N -0.476 120.094 120.570 -0.001 0.000 3.237 160 I HA 0.355 4.522 4.170 -0.006 0.000 0.308 160 I C 0.032 176.151 176.117 0.003 0.000 1.093 160 I CA -1.095 60.206 61.300 0.001 0.000 1.001 160 I CB 1.117 39.117 38.000 -0.001 0.000 1.245 160 I HN 0.396 nan 8.210 nan 0.000 0.485 161 D N 1.901 122.306 120.400 0.007 0.000 2.520 161 D HA 0.068 4.705 4.640 -0.006 0.000 0.243 161 D C 1.052 177.355 176.300 0.005 0.000 1.160 161 D CA 0.565 54.569 54.000 0.006 0.000 0.877 161 D CB 1.631 42.436 40.800 0.008 0.000 1.150 161 D HN 0.716 nan 8.370 nan 0.000 0.494 162 A N 3.847 126.667 122.820 0.001 0.000 2.125 162 A HA 0.003 4.319 4.320 -0.006 0.000 0.219 162 A C 1.646 179.230 177.584 0.001 0.000 1.156 162 A CA 1.428 53.465 52.037 -0.000 0.000 0.671 162 A CB -0.048 18.951 19.000 -0.002 0.000 0.794 162 A HN 0.580 nan 8.150 nan 0.000 0.459 163 A N -0.288 122.532 122.820 -0.000 0.000 2.532 163 A HA 0.508 4.824 4.320 -0.006 0.000 0.273 163 A C 0.577 178.167 177.584 0.009 0.000 1.342 163 A CA -0.126 51.910 52.037 -0.002 0.000 0.929 163 A CB -0.321 18.671 19.000 -0.013 0.000 1.051 163 A HN 0.197 nan 8.150 nan 0.000 0.521 164 S N 2.637 118.350 115.700 0.021 0.000 2.513 164 S HA 0.400 4.866 4.470 -0.006 0.000 0.276 164 S C -2.483 172.148 174.600 0.050 0.000 1.254 164 S CA -0.811 57.417 58.200 0.048 0.000 1.053 164 S CB 0.776 64.000 63.200 0.041 0.000 0.958 164 S HN 0.388 nan 8.310 nan 0.000 0.491 165 P HA 0.168 nan 4.420 nan 0.000 0.260 165 P C 0.641 177.969 177.300 0.047 0.000 1.651 165 P CA -0.177 62.968 63.100 0.075 0.000 1.139 165 P CB 0.042 31.819 31.700 0.129 0.000 1.756 166 L N 2.099 123.335 121.223 0.022 0.000 2.197 166 L HA -0.257 4.080 4.340 -0.006 0.000 0.215 166 L C 1.942 178.812 176.870 0.000 0.000 1.095 166 L CA 1.864 56.706 54.840 0.003 0.000 0.764 166 L CB -0.845 41.217 42.059 0.004 0.000 0.897 166 L HN 0.284 nan 8.230 nan 0.000 0.436 167 E N -0.397 119.810 120.200 0.012 0.000 2.418 167 E HA -0.151 4.195 4.350 -0.006 0.000 0.197 167 E C 1.782 178.375 176.600 -0.011 0.000 1.026 167 E CA 0.738 57.144 56.400 0.009 0.000 0.862 167 E CB -0.060 29.650 29.700 0.017 0.000 0.799 167 E HN 0.385 nan 8.360 nan 0.000 0.518 168 K N 0.073 120.456 120.400 -0.027 0.000 2.325 168 K HA 0.070 4.387 4.320 -0.006 0.000 0.203 168 K C 1.829 178.280 176.600 -0.248 0.000 1.128 168 K CA 0.728 56.961 56.287 -0.090 0.000 0.931 168 K CB 0.448 32.959 32.500 0.018 0.000 1.125 168 K HN 0.128 nan 8.250 nan 0.000 0.487 169 V N 0.700 120.469 119.914 -0.242 0.000 2.867 169 V HA -0.241 3.876 4.120 -0.006 0.000 0.260 169 V C 2.316 178.308 176.094 -0.170 0.000 1.099 169 V CA 1.527 63.651 62.300 -0.293 0.000 1.122 169 V CB -1.804 29.924 31.823 -0.159 0.000 0.708 169 V HN 0.505 nan 8.190 nan 0.000 0.490 170 C N 0.176 119.412 119.300 -0.107 0.000 2.411 170 C HA -0.086 4.370 4.460 -0.006 0.000 0.279 170 C C 2.448 177.399 174.990 -0.065 0.000 1.288 170 C CA 0.728 59.707 59.018 -0.065 0.000 1.764 170 C CB -1.979 25.743 27.740 -0.031 0.000 1.974 170 C HN 0.575 nan 8.230 nan 0.000 0.498 171 L N 0.539 121.711 121.223 -0.084 0.000 2.362 171 L HA -0.001 4.335 4.340 -0.006 0.000 0.219 171 L C 2.603 179.478 176.870 0.008 0.000 1.134 171 L CA 1.094 55.911 54.840 -0.039 0.000 0.807 171 L CB -0.565 41.469 42.059 -0.042 0.000 0.927 171 L HN 0.370 nan 8.230 nan 0.000 0.447 172 I N -0.017 120.533 120.570 -0.032 0.000 2.830 172 I HA -0.108 4.059 4.170 -0.006 0.000 0.263 172 I C 2.367 178.486 176.117 0.003 0.000 1.230 172 I CA 0.862 62.172 61.300 0.017 0.000 1.480 172 I CB -0.427 37.556 38.000 -0.028 0.000 1.095 172 I HN 0.242 nan 8.210 nan 0.000 0.455 173 G N -0.746 108.050 108.800 -0.007 0.000 2.598 173 G HA2 -0.141 3.816 3.960 -0.006 0.000 0.215 173 G HA3 -0.141 3.816 3.960 -0.006 0.000 0.215 173 G C 1.103 176.030 174.900 0.044 0.000 1.131 173 G CA 0.855 45.958 45.100 0.005 0.000 0.785 173 G HN 0.501 nan 8.290 nan 0.000 0.539 174 C N -2.733 116.599 119.300 0.053 0.000 3.291 174 C HA 0.420 4.877 4.460 -0.006 0.000 0.230 174 C C 2.836 177.877 174.990 0.085 0.000 2.506 174 C CA 1.552 60.631 59.018 0.101 0.000 1.173 174 C CB -0.545 27.298 27.740 0.172 0.000 1.387 174 C HN 0.391 nan 8.230 nan 0.000 0.680 175 G N 0.921 109.767 108.800 0.077 0.000 2.672 175 G HA2 -0.311 3.646 3.960 -0.006 0.000 0.218 175 G HA3 -0.311 3.646 3.960 -0.006 0.000 0.218 175 G C 1.359 176.305 174.900 0.076 0.000 1.238 175 G CA 1.767 46.914 45.100 0.078 0.000 0.791 175 G HN 0.699 nan 8.290 nan 0.000 0.606 176 F N 1.734 121.658 119.950 -0.044 0.000 2.102 176 F HA -0.089 4.435 4.527 -0.005 0.000 0.298 176 F C 3.058 178.834 175.800 -0.040 0.000 1.105 176 F CA 2.046 59.995 58.000 -0.085 0.000 1.239 176 F CB -0.156 38.726 39.000 -0.197 0.000 0.991 176 F HN 0.177 nan 8.300 nan 0.000 0.474 177 S N -0.299 115.291 115.700 -0.183 0.000 2.370 177 S HA -0.204 4.262 4.470 -0.006 0.000 0.226 177 S C 1.901 176.538 174.600 0.062 0.000 1.033 177 S CA 1.806 59.918 58.200 -0.146 0.000 1.011 177 S CB -0.737 62.422 63.200 -0.068 0.000 0.852 177 S HN 0.484 nan 8.310 nan 0.000 0.457 178 T N 1.539 116.114 114.554 0.035 0.000 2.708 178 T HA -0.044 4.302 4.350 -0.006 0.000 0.266 178 T C 2.071 176.756 174.700 -0.025 0.000 1.037 178 T CA 1.386 63.514 62.100 0.047 0.000 1.146 178 T CB -0.881 68.020 68.868 0.056 0.000 0.865 178 T HN 0.545 nan 8.240 nan 0.000 0.435 179 G N -0.270 108.479 108.800 -0.086 0.000 2.453 179 G HA2 -0.221 3.736 3.960 -0.006 0.000 0.215 179 G HA3 -0.221 3.736 3.960 -0.006 0.000 0.215 179 G C 1.369 176.136 174.900 -0.221 0.000 1.201 179 G CA 0.704 45.721 45.100 -0.138 0.000 0.784 179 G HN 0.514 nan 8.290 nan 0.000 0.545 180 Y N 1.654 121.660 120.300 -0.491 0.000 2.097 180 Y HA -0.102 4.445 4.550 -0.004 0.000 0.282 180 Y C 2.905 178.655 175.900 -0.249 0.000 1.152 180 Y CA 1.921 59.716 58.100 -0.508 0.000 1.136 180 Y CB -0.368 37.446 38.460 -1.076 0.000 0.975 180 Y HN 0.166 nan 8.280 nan 0.000 0.498 181 G N -1.588 107.217 108.800 0.008 0.000 2.422 181 G HA2 -0.221 3.736 3.960 -0.006 0.000 0.218 181 G HA3 -0.221 3.736 3.960 -0.006 0.000 0.218 181 G C 1.792 176.538 174.900 -0.256 0.000 1.140 181 G CA 0.969 45.945 45.100 -0.206 0.000 0.775 181 G HN 0.427 nan 8.290 nan 0.000 0.545 182 S N 0.837 116.448 115.700 -0.148 0.000 2.382 182 S HA -0.020 4.447 4.470 -0.006 0.000 0.228 182 S C 2.726 177.376 174.600 0.083 0.000 1.027 182 S CA 1.246 59.435 58.200 -0.017 0.000 0.991 182 S CB -0.242 62.985 63.200 0.045 0.000 0.823 182 S HN 0.586 nan 8.310 nan 0.000 0.469 183 A N 0.775 123.503 122.820 -0.154 0.000 1.855 183 A HA 0.077 4.393 4.320 -0.006 0.000 0.213 183 A C 2.328 179.794 177.584 -0.197 0.000 1.195 183 A CA 1.085 53.037 52.037 -0.142 0.000 0.610 183 A CB -0.771 17.961 19.000 -0.447 0.000 0.837 183 A HN 0.316 nan 8.150 nan 0.000 0.444 184 V N 1.031 120.743 119.914 -0.336 0.000 2.239 184 V HA -0.205 3.912 4.120 -0.006 0.000 0.242 184 V C 2.301 178.268 176.094 -0.212 0.000 1.038 184 V CA 2.186 64.304 62.300 -0.303 0.000 1.002 184 V CB -0.929 30.665 31.823 -0.382 0.000 0.641 184 V HN 0.551 nan 8.190 nan 0.000 0.449 185 N N 0.179 118.723 118.700 -0.260 0.000 2.132 185 N HA -0.069 4.668 4.740 -0.006 0.000 0.187 185 N C 1.750 177.166 175.510 -0.155 0.000 1.038 185 N CA 1.514 54.418 53.050 -0.243 0.000 0.846 185 N CB -0.782 37.446 38.487 -0.432 0.000 1.012 185 N HN 0.320 nan 8.380 nan 0.000 0.429 186 V N 1.737 121.569 119.914 -0.136 0.000 2.216 186 V HA -0.140 3.976 4.120 -0.006 0.000 0.243 186 V C 2.483 178.574 176.094 -0.005 0.000 1.044 186 V CA 2.108 64.374 62.300 -0.058 0.000 0.995 186 V CB -1.261 30.546 31.823 -0.028 0.000 0.633 186 V HN 0.315 nan 8.190 nan 0.000 0.446 187 A N -1.451 121.391 122.820 0.037 0.000 1.930 187 A HA -0.125 4.192 4.320 -0.006 0.000 0.217 187 A C 1.407 178.986 177.584 -0.007 0.000 1.175 187 A CA 1.346 53.420 52.037 0.062 0.000 0.627 187 A CB -0.417 18.619 19.000 0.059 0.000 0.815 187 A HN 0.613 nan 8.150 nan 0.000 0.443 188 K N -1.088 119.242 120.400 -0.117 0.000 3.239 188 K HA -0.104 4.213 4.320 -0.006 0.000 0.270 188 K C -0.592 175.807 176.600 -0.334 0.000 1.049 188 K CA 0.285 56.486 56.287 -0.144 0.000 0.769 188 K CB -1.915 30.567 32.500 -0.030 0.000 1.305 188 K HN 0.249 nan 8.250 nan 0.000 0.469 189 V N 1.989 121.556 119.914 -0.578 0.000 2.584 189 V HA -0.078 4.039 4.120 -0.006 0.000 0.303 189 V C 1.230 177.084 176.094 -0.401 0.000 1.035 189 V CA 1.042 62.804 62.300 -0.897 0.000 1.172 189 V CB 0.609 32.104 31.823 -0.547 0.000 0.896 189 V HN 0.473 nan 8.190 nan 0.000 0.486 190 T N 5.018 119.424 114.554 -0.246 0.000 2.909 190 T HA 0.478 4.825 4.350 -0.006 0.000 0.286 190 T C -2.595 172.111 174.700 0.010 0.000 1.002 190 T CA -2.266 59.825 62.100 -0.014 0.000 1.074 190 T CB 1.512 70.453 68.868 0.122 0.000 0.984 190 T HN 0.415 nan 8.240 nan 0.000 0.495 191 P HA 0.292 nan 4.420 nan 0.000 0.265 191 P C 1.129 178.453 177.300 0.040 0.000 1.193 191 P CA 0.991 64.103 63.100 0.019 0.000 0.765 191 P CB 0.273 31.983 31.700 0.017 0.000 0.823 192 G N 1.583 110.407 108.800 0.041 0.000 2.179 192 G HA2 -0.232 3.724 3.960 -0.006 0.000 0.260 192 G HA3 -0.232 3.724 3.960 -0.006 0.000 0.260 192 G C 0.396 175.337 174.900 0.068 0.000 0.977 192 G CA 0.319 45.447 45.100 0.046 0.000 0.641 192 G HN 0.748 nan 8.290 nan 0.000 0.533 193 S N -0.768 114.993 115.700 0.101 0.000 2.681 193 S HA 0.749 5.215 4.470 -0.006 0.000 0.270 193 S C 0.021 174.709 174.600 0.147 0.000 1.209 193 S CA 0.324 58.622 58.200 0.163 0.000 0.988 193 S CB 1.974 65.371 63.200 0.328 0.000 1.006 193 S HN 0.540 nan 8.310 nan 0.000 0.558 194 T N 0.982 115.638 114.554 0.169 0.000 2.792 194 T HA 0.567 4.914 4.350 -0.006 0.000 0.280 194 T C -0.552 174.270 174.700 0.203 0.000 0.990 194 T CA -0.453 61.730 62.100 0.137 0.000 0.960 194 T CB 0.216 69.135 68.868 0.085 0.000 0.939 194 T HN 0.777 nan 8.240 nan 0.000 0.439 195 C N 2.442 121.859 119.300 0.194 0.000 2.562 195 C HA 0.980 5.437 4.460 -0.006 0.000 0.332 195 C C 0.276 175.391 174.990 0.208 0.000 1.201 195 C CA -0.812 58.367 59.018 0.268 0.000 1.803 195 C CB 0.994 28.923 27.740 0.315 0.000 2.328 195 C HN 1.005 nan 8.230 nan 0.000 0.500 196 A N 1.182 124.172 122.820 0.283 0.000 2.381 196 A HA 0.760 5.077 4.320 -0.006 0.000 0.299 196 A C -1.324 176.492 177.584 0.386 0.000 1.049 196 A CA -0.259 51.917 52.037 0.232 0.000 0.715 196 A CB 0.951 20.093 19.000 0.235 0.000 1.222 196 A HN 0.726 nan 8.150 nan 0.000 0.428 197 V N 3.082 123.134 119.914 0.230 0.000 2.376 197 V HA 0.384 4.501 4.120 -0.006 0.000 0.287 197 V C -0.923 175.295 176.094 0.207 0.000 1.015 197 V CA -0.225 62.248 62.300 0.288 0.000 0.834 197 V CB 0.786 32.679 31.823 0.116 0.000 1.001 197 V HN 0.750 nan 8.190 nan 0.000 0.428 198 F N 2.939 122.975 119.950 0.143 0.000 2.411 198 F HA 0.689 5.211 4.527 -0.007 0.000 0.350 198 F C 0.977 176.849 175.800 0.119 0.000 1.114 198 F CA 0.196 58.268 58.000 0.120 0.000 1.135 198 F CB 1.672 40.741 39.000 0.115 0.000 1.120 198 F HN 0.745 nan 8.300 nan 0.000 0.495 199 G N 4.198 113.142 108.800 0.240 0.000 3.421 199 G HA2 -0.134 3.822 3.960 -0.006 0.000 0.686 199 G HA3 -0.134 3.822 3.960 -0.006 0.000 0.686 199 G C -0.997 173.990 174.900 0.145 0.000 1.056 199 G CA -1.089 44.125 45.100 0.191 0.000 0.891 199 G HN 0.717 nan 8.290 nan 0.000 0.514 200 L N 2.811 124.114 121.223 0.134 0.000 3.100 200 L HA 0.482 4.818 4.340 -0.006 0.000 0.259 200 L C 1.459 178.388 176.870 0.099 0.000 1.316 200 L CA -0.005 54.905 54.840 0.118 0.000 0.992 200 L CB 0.237 42.385 42.059 0.149 0.000 1.390 200 L HN 0.762 nan 8.230 nan 0.000 0.550 201 G N -0.483 108.371 108.800 0.091 0.000 2.543 201 G HA2 0.368 4.324 3.960 -0.006 0.000 0.267 201 G HA3 0.368 4.324 3.960 -0.006 0.000 0.267 201 G C 1.009 175.950 174.900 0.068 0.000 1.406 201 G CA 0.233 45.376 45.100 0.072 0.000 1.048 201 G HN 0.247 nan 8.290 nan 0.000 0.548 202 G N -1.341 107.493 108.800 0.057 0.000 2.422 202 G HA2 -0.113 3.844 3.960 -0.006 0.000 0.218 202 G HA3 -0.113 3.844 3.960 -0.006 0.000 0.218 202 G C 1.569 176.512 174.900 0.071 0.000 1.146 202 G CA 1.500 46.638 45.100 0.064 0.000 0.769 202 G HN 0.408 nan 8.290 nan 0.000 0.547 203 V N 1.290 121.243 119.914 0.064 0.000 2.379 203 V HA 0.026 4.143 4.120 -0.006 0.000 0.245 203 V C 3.102 179.214 176.094 0.030 0.000 1.044 203 V CA 1.764 64.094 62.300 0.050 0.000 1.036 203 V CB -1.024 30.837 31.823 0.063 0.000 0.664 203 V HN 0.399 nan 8.190 nan 0.000 0.453 204 G N -0.063 108.767 108.800 0.051 0.000 2.418 204 G HA2 -0.177 3.780 3.960 -0.006 0.000 0.217 204 G HA3 -0.177 3.780 3.960 -0.006 0.000 0.217 204 G C 1.603 176.514 174.900 0.018 0.000 1.158 204 G CA 0.724 45.849 45.100 0.041 0.000 0.771 204 G HN 0.447 nan 8.290 nan 0.000 0.545 205 L N 0.806 122.058 121.223 0.049 0.000 2.141 205 L HA -0.037 4.300 4.340 -0.006 0.000 0.209 205 L C 2.988 179.897 176.870 0.065 0.000 1.094 205 L CA 0.891 55.766 54.840 0.058 0.000 0.763 205 L CB -0.137 41.970 42.059 0.080 0.000 0.908 205 L HN 0.171 nan 8.230 nan 0.000 0.437 206 S N -0.284 115.456 115.700 0.068 0.000 2.453 206 S HA -0.022 4.444 4.470 -0.006 0.000 0.231 206 S C 2.095 176.672 174.600 -0.038 0.000 1.005 206 S CA 0.855 59.111 58.200 0.092 0.000 0.949 206 S CB 0.023 63.265 63.200 0.070 0.000 0.774 206 S HN 0.478 nan 8.310 nan 0.000 0.510 207 A N 1.434 124.177 122.820 -0.129 0.000 1.929 207 A HA 0.118 4.434 4.320 -0.006 0.000 0.216 207 A C 1.952 179.357 177.584 -0.298 0.000 1.176 207 A CA 0.721 52.563 52.037 -0.324 0.000 0.628 207 A CB -0.496 18.240 19.000 -0.440 0.000 0.816 207 A HN 0.472 nan 8.150 nan 0.000 0.444 208 I N -0.604 119.882 120.570 -0.141 0.000 2.315 208 I HA -0.276 3.891 4.170 -0.006 0.000 0.248 208 I C 2.643 178.742 176.117 -0.029 0.000 1.117 208 I CA 1.174 62.428 61.300 -0.077 0.000 1.404 208 I CB -0.299 37.693 38.000 -0.014 0.000 1.071 208 I HN 0.356 nan 8.210 nan 0.000 0.419 209 M N 0.183 119.806 119.600 0.038 0.000 2.086 209 M HA -0.139 4.337 4.480 -0.006 0.000 0.261 209 M C 2.414 178.775 176.300 0.102 0.000 1.067 209 M CA 2.135 57.528 55.300 0.154 0.000 1.116 209 M CB -0.944 31.852 32.600 0.327 0.000 1.348 209 M HN 0.351 nan 8.290 nan 0.000 0.407 210 G N -0.589 108.152 108.800 -0.098 0.000 2.422 210 G HA2 -0.192 3.764 3.960 -0.006 0.000 0.218 210 G HA3 -0.192 3.764 3.960 -0.006 0.000 0.218 210 G C 1.511 176.219 174.900 -0.321 0.000 1.146 210 G CA 0.899 45.695 45.100 -0.507 0.000 0.769 210 G HN 0.459 nan 8.290 nan 0.000 0.547 211 C N -0.125 119.039 119.300 -0.227 0.000 2.440 211 C HA 0.089 4.545 4.460 -0.006 0.000 0.278 211 C C 2.717 177.664 174.990 -0.071 0.000 1.295 211 C CA 1.131 60.062 59.018 -0.145 0.000 1.738 211 C CB -0.521 27.162 27.740 -0.095 0.000 1.987 211 C HN 0.565 nan 8.230 nan 0.000 0.492 212 K N 1.230 121.612 120.400 -0.029 0.000 2.025 212 K HA -0.082 4.234 4.320 -0.006 0.000 0.207 212 K C 2.093 178.708 176.600 0.025 0.000 1.049 212 K CA 1.510 57.805 56.287 0.014 0.000 0.933 212 K CB -0.321 32.207 32.500 0.046 0.000 0.714 212 K HN 0.364 nan 8.250 nan 0.000 0.438 213 A N 0.667 123.513 122.820 0.043 0.000 2.070 213 A HA -0.061 4.255 4.320 -0.006 0.000 0.220 213 A C 2.054 179.645 177.584 0.011 0.000 1.159 213 A CA 1.698 53.781 52.037 0.077 0.000 0.656 213 A CB -0.538 18.573 19.000 0.185 0.000 0.800 213 A HN 0.465 nan 8.150 nan 0.000 0.453 214 A N -1.849 120.936 122.820 -0.059 0.000 2.251 214 A HA 0.428 4.745 4.320 -0.006 0.000 0.209 214 A C 1.677 179.235 177.584 -0.042 0.000 1.187 214 A CA 1.083 53.072 52.037 -0.079 0.000 0.823 214 A CB -0.810 18.096 19.000 -0.157 0.000 0.846 214 A HN 1.845 nan 8.150 nan 0.000 0.486 215 G N -1.526 107.265 108.800 -0.014 0.000 2.137 215 G HA2 0.103 4.059 3.960 -0.006 0.000 0.237 215 G HA3 0.103 4.059 3.960 -0.006 0.000 0.237 215 G C 0.391 175.296 174.900 0.008 0.000 1.002 215 G CA 0.239 45.342 45.100 0.004 0.000 0.702 215 G HN 1.589 nan 8.290 nan 0.000 0.515 216 A N -0.195 122.626 122.820 0.001 0.000 2.511 216 A HA 0.743 5.059 4.320 -0.006 0.000 0.242 216 A C 1.700 179.304 177.584 0.033 0.000 1.069 216 A CA 1.065 53.117 52.037 0.024 0.000 0.763 216 A CB 0.411 19.428 19.000 0.029 0.000 1.001 216 A HN 1.816 nan 8.150 nan 0.000 0.498 217 A N 3.448 126.294 122.820 0.044 0.000 1.872 217 A HA 0.067 4.383 4.320 -0.006 0.000 0.214 217 A C 1.329 178.934 177.584 0.034 0.000 1.187 217 A CA 1.069 53.128 52.037 0.037 0.000 0.614 217 A CB -0.048 18.975 19.000 0.038 0.000 0.826 217 A HN 0.807 nan 8.150 nan 0.000 0.442 218 R N -1.261 119.266 120.500 0.044 0.000 2.670 218 R HA 0.714 5.050 4.340 -0.006 0.000 0.289 218 R C -1.554 174.774 176.300 0.047 0.000 0.965 218 R CA -0.369 55.752 56.100 0.036 0.000 0.899 218 R CB 1.790 32.110 30.300 0.033 0.000 1.173 218 R HN 0.264 nan 8.270 nan 0.000 0.456 219 I N 4.419 125.006 120.570 0.028 0.000 2.542 219 I HA 0.290 4.456 4.170 -0.006 0.000 0.278 219 I C -0.618 175.497 176.117 -0.003 0.000 1.069 219 I CA -0.411 60.908 61.300 0.030 0.000 1.100 219 I CB 1.458 39.469 38.000 0.018 0.000 1.204 219 I HN 0.438 nan 8.210 nan 0.000 0.470 220 I N 5.149 125.716 120.570 -0.005 0.000 2.301 220 I HA 0.423 4.590 4.170 -0.006 0.000 0.292 220 I C 0.843 176.903 176.117 -0.095 0.000 1.046 220 I CA -0.183 61.078 61.300 -0.065 0.000 1.282 220 I CB 1.180 39.135 38.000 -0.074 0.000 1.409 220 I HN 0.543 nan 8.210 nan 0.000 0.484 221 A N 6.891 129.627 122.820 -0.141 0.000 2.331 221 A HA 0.699 5.016 4.320 -0.006 0.000 0.283 221 A C -0.311 177.139 177.584 -0.222 0.000 1.142 221 A CA -0.344 51.606 52.037 -0.144 0.000 0.812 221 A CB 0.730 19.647 19.000 -0.138 0.000 1.074 221 A HN 0.503 nan 8.150 nan 0.000 0.497 222 V N 3.102 122.904 119.914 -0.187 0.000 2.577 222 V HA 0.624 4.740 4.120 -0.006 0.000 0.303 222 V C -0.798 175.301 176.094 0.008 0.000 1.042 222 V CA -0.541 61.630 62.300 -0.216 0.000 0.872 222 V CB 1.775 33.200 31.823 -0.663 0.000 0.998 222 V HN 1.010 nan 8.190 nan 0.000 0.423 223 D N 2.373 122.884 120.400 0.186 0.000 2.745 223 D HA 0.283 4.920 4.640 -0.006 0.000 0.221 223 D C 0.473 176.905 176.300 0.221 0.000 1.237 223 D CA -0.458 53.683 54.000 0.234 0.000 0.781 223 D CB 2.285 43.261 40.800 0.294 0.000 1.575 223 D HN 0.517 nan 8.370 nan 0.000 0.482 224 I N -0.305 120.344 120.570 0.130 0.000 3.291 224 I HA 0.181 4.347 4.170 -0.006 0.000 0.279 224 I C 0.423 176.535 176.117 -0.008 0.000 1.294 224 I CA 0.224 61.573 61.300 0.081 0.000 1.428 224 I CB -0.077 37.971 38.000 0.079 0.000 1.070 224 I HN -0.034 nan 8.210 nan 0.000 0.478 225 N N 2.875 121.546 118.700 -0.048 0.000 2.546 225 N HA 0.121 4.858 4.740 -0.006 0.000 0.238 225 N C 0.941 176.196 175.510 -0.424 0.000 0.984 225 N CA -0.505 52.456 53.050 -0.148 0.000 0.935 225 N CB 1.047 39.498 38.487 -0.060 0.000 1.122 225 N HN 0.343 nan 8.380 nan 0.000 0.510 226 K N 1.663 121.672 120.400 -0.652 0.000 2.280 226 K HA -0.093 4.224 4.320 -0.006 0.000 0.202 226 K C -0.102 176.066 176.600 -0.721 0.000 1.047 226 K CA 1.061 56.589 56.287 -1.266 0.000 0.942 226 K CB 0.188 32.255 32.500 -0.721 0.000 0.739 226 K HN 0.248 nan 8.250 nan 0.000 0.457 227 D N 1.406 121.605 120.400 -0.335 0.000 2.309 227 D HA -0.089 4.548 4.640 -0.006 0.000 0.212 227 D C 1.327 177.589 176.300 -0.063 0.000 0.968 227 D CA 0.858 54.773 54.000 -0.142 0.000 0.882 227 D CB 0.114 40.868 40.800 -0.076 0.000 0.918 227 D HN 0.218 nan 8.370 nan 0.000 0.503 228 K N -0.075 120.283 120.400 -0.070 0.000 2.361 228 K HA 0.039 4.356 4.320 -0.006 0.000 0.196 228 K C 1.668 178.417 176.600 0.249 0.000 1.039 228 K CA -0.037 56.301 56.287 0.084 0.000 1.001 228 K CB -0.188 32.377 32.500 0.108 0.000 0.795 228 K HN 0.150 nan 8.250 nan 0.000 0.495 229 F N 1.768 121.734 119.950 0.028 0.000 2.126 229 F HA -0.160 4.364 4.527 -0.005 0.000 0.299 229 F C 2.433 178.248 175.800 0.025 0.000 1.096 229 F CA 0.691 58.706 58.000 0.024 0.000 1.255 229 F CB -1.401 37.612 39.000 0.023 0.000 0.997 229 F HN 0.003 nan 8.300 nan 0.000 0.479 230 A N -0.136 122.814 122.820 0.218 0.000 1.865 230 A HA -0.235 4.082 4.320 -0.006 0.000 0.217 230 A C 2.251 179.896 177.584 0.102 0.000 1.191 230 A CA 1.948 54.062 52.037 0.127 0.000 0.623 230 A CB -0.698 18.356 19.000 0.089 0.000 0.826 230 A HN 0.177 nan 8.150 nan 0.000 0.444 231 K N -0.041 120.421 120.400 0.103 0.000 2.097 231 K HA 0.007 4.324 4.320 -0.006 0.000 0.206 231 K C 2.077 178.730 176.600 0.087 0.000 1.049 231 K CA 1.346 57.685 56.287 0.087 0.000 0.933 231 K CB -0.585 31.966 32.500 0.085 0.000 0.717 231 K HN 0.435 nan 8.250 nan 0.000 0.442 232 A N 0.547 123.430 122.820 0.106 0.000 1.845 232 A HA -0.218 4.099 4.320 -0.006 0.000 0.215 232 A C 2.059 179.670 177.584 0.046 0.000 1.195 232 A CA 2.032 54.115 52.037 0.076 0.000 0.616 232 A CB -0.526 18.521 19.000 0.077 0.000 0.832 232 A HN 0.227 nan 8.150 nan 0.000 0.443 233 K N -0.406 120.019 120.400 0.042 0.000 2.103 233 K HA -0.165 4.151 4.320 -0.006 0.000 0.207 233 K C 2.082 178.704 176.600 0.036 0.000 1.048 233 K CA 1.563 57.865 56.287 0.026 0.000 0.930 233 K CB -0.121 32.394 32.500 0.026 0.000 0.716 233 K HN 0.690 nan 8.250 nan 0.000 0.444 234 E N 0.400 120.629 120.200 0.048 0.000 2.085 234 E HA -0.192 4.155 4.350 -0.006 0.000 0.194 234 E C 1.427 178.058 176.600 0.052 0.000 0.994 234 E CA 1.100 57.528 56.400 0.048 0.000 0.801 234 E CB 0.028 29.759 29.700 0.052 0.000 0.743 234 E HN 0.279 nan 8.360 nan 0.000 0.453 235 L N -1.159 120.100 121.223 0.059 0.000 2.599 235 L HA 0.156 4.493 4.340 -0.006 0.000 0.230 235 L C 1.547 178.453 176.870 0.061 0.000 1.141 235 L CA 0.639 55.520 54.840 0.069 0.000 0.877 235 L CB 0.393 42.501 42.059 0.080 0.000 1.009 235 L HN 0.468 nan 8.230 nan 0.000 0.447 236 G N -0.892 107.934 108.800 0.043 0.000 2.672 236 G HA2 -0.121 3.835 3.960 -0.006 0.000 0.197 236 G HA3 -0.121 3.835 3.960 -0.006 0.000 0.197 236 G C 0.377 175.287 174.900 0.016 0.000 0.995 236 G CA -0.223 44.897 45.100 0.033 0.000 0.754 236 G HN 0.298 nan 8.290 nan 0.000 0.505 237 A N 1.448 124.272 122.820 0.006 0.000 2.524 237 A HA 0.522 4.839 4.320 -0.006 0.000 0.250 237 A C 1.742 179.313 177.584 -0.022 0.000 1.078 237 A CA 1.668 53.695 52.037 -0.018 0.000 0.761 237 A CB 0.142 19.117 19.000 -0.043 0.000 1.012 237 A HN 1.329 nan 8.150 nan 0.000 0.500 238 T N -0.018 114.524 114.554 -0.021 0.000 2.985 238 T HA 0.095 4.441 4.350 -0.006 0.000 0.266 238 T C 0.425 175.103 174.700 -0.038 0.000 1.076 238 T CA 1.151 63.241 62.100 -0.018 0.000 1.135 238 T CB -0.381 68.483 68.868 -0.006 0.000 0.890 238 T HN 0.866 nan 8.240 nan 0.000 0.480 239 E N -0.926 119.232 120.200 -0.070 0.000 2.390 239 E HA 0.540 4.887 4.350 -0.006 0.000 0.280 239 E C -1.862 174.615 176.600 -0.206 0.000 0.992 239 E CA -1.230 55.105 56.400 -0.108 0.000 0.790 239 E CB 1.146 30.800 29.700 -0.075 0.000 1.248 239 E HN 0.126 nan 8.360 nan 0.000 0.447 240 C N 2.076 121.177 119.300 -0.331 0.000 2.498 240 C HA 0.780 5.237 4.460 -0.006 0.000 0.316 240 C C -0.168 174.461 174.990 -0.602 0.000 1.209 240 C CA -0.543 58.063 59.018 -0.687 0.000 1.518 240 C CB 0.239 27.174 27.740 -1.341 0.000 2.147 240 C HN 0.722 nan 8.230 nan 0.000 0.483 241 I N 0.844 121.138 120.570 -0.461 0.000 2.769 241 I HA 0.623 4.789 4.170 -0.006 0.000 0.298 241 I C -1.261 174.961 176.117 0.175 0.000 1.128 241 I CA -0.341 60.925 61.300 -0.056 0.000 1.031 241 I CB 2.001 40.011 38.000 0.017 0.000 1.235 241 I HN 0.506 nan 8.210 nan 0.000 0.423 242 N N 5.522 124.460 118.700 0.396 0.000 2.446 242 N HA 0.484 5.221 4.740 -0.006 0.000 0.265 242 N C -2.218 173.498 175.510 0.343 0.000 0.975 242 N CA -2.425 50.852 53.050 0.379 0.000 0.928 242 N CB 2.139 40.825 38.487 0.332 0.000 1.160 242 N HN 0.370 nan 8.380 nan 0.000 0.495 243 P HA -0.145 nan 4.420 nan 0.000 0.216 243 P C 0.734 178.185 177.300 0.252 0.000 1.150 243 P CA 1.482 64.724 63.100 0.236 0.000 0.843 243 P CB 0.351 32.141 31.700 0.149 0.000 0.787 244 Q N -0.915 118.988 119.800 0.171 0.000 2.297 244 Q HA -0.168 4.168 4.340 -0.006 0.000 0.208 244 Q C 1.172 177.214 176.000 0.070 0.000 0.981 244 Q CA 1.053 56.920 55.803 0.107 0.000 0.876 244 Q CB -0.490 28.290 28.738 0.069 0.000 0.921 244 Q HN 0.353 nan 8.270 nan 0.000 0.446 245 D N -0.879 119.553 120.400 0.053 0.000 2.347 245 D HA -0.024 4.613 4.640 -0.006 0.000 0.213 245 D C -0.373 175.721 176.300 -0.343 0.000 0.985 245 D CA 0.697 54.593 54.000 -0.174 0.000 0.879 245 D CB 0.225 40.829 40.800 -0.327 0.000 0.919 245 D HN 0.179 nan 8.370 nan 0.000 0.526 246 Y N 0.114 120.432 120.300 0.031 0.000 2.487 246 Y HA 0.316 4.863 4.550 -0.004 0.000 0.337 246 Y C 1.556 177.469 175.900 0.022 0.000 1.076 246 Y CA -0.853 57.261 58.100 0.024 0.000 1.115 246 Y CB 1.494 39.967 38.460 0.022 0.000 1.235 246 Y HN -0.417 nan 8.280 nan 0.000 0.468 247 K N 0.957 121.455 120.400 0.163 0.000 2.186 247 K HA -0.007 4.309 4.320 -0.006 0.000 0.202 247 K C 0.112 176.771 176.600 0.099 0.000 1.052 247 K CA 0.700 57.046 56.287 0.099 0.000 0.965 247 K CB 0.178 32.717 32.500 0.065 0.000 0.746 247 K HN 0.582 nan 8.250 nan 0.000 0.457 248 K N 1.507 121.979 120.400 0.120 0.000 2.095 248 K HA 0.334 4.650 4.320 -0.006 0.000 0.252 248 K C -2.866 173.770 176.600 0.059 0.000 0.977 248 K CA -2.238 54.092 56.287 0.071 0.000 0.900 248 K CB 0.589 33.119 32.500 0.049 0.000 1.060 248 K HN -0.336 nan 8.250 nan 0.000 0.449 249 P HA -0.075 nan 4.420 nan 0.000 0.264 249 P C 0.515 177.813 177.300 -0.004 0.000 1.183 249 P CA -0.191 62.924 63.100 0.025 0.000 0.763 249 P CB 0.300 32.007 31.700 0.013 0.000 0.807 250 I N 3.158 123.736 120.570 0.013 0.000 2.248 250 I HA -0.311 3.856 4.170 -0.006 0.000 0.248 250 I C 2.123 178.232 176.117 -0.014 0.000 1.107 250 I CA 1.706 62.987 61.300 -0.032 0.000 1.373 250 I CB -0.613 37.422 38.000 0.057 0.000 1.055 250 I HN 0.426 nan 8.210 nan 0.000 0.418 251 Q N 0.252 120.077 119.800 0.041 0.000 2.124 251 Q HA -0.259 4.078 4.340 -0.006 0.000 0.202 251 Q C 1.880 177.861 176.000 -0.031 0.000 0.977 251 Q CA 2.084 57.903 55.803 0.026 0.000 0.850 251 Q CB -0.903 27.834 28.738 -0.001 0.000 0.901 251 Q HN 0.635 nan 8.270 nan 0.000 0.429 252 E N 0.710 120.883 120.200 -0.044 0.000 2.072 252 E HA -0.081 4.265 4.350 -0.006 0.000 0.190 252 E C 2.314 178.867 176.600 -0.078 0.000 0.982 252 E CA 1.150 57.517 56.400 -0.054 0.000 0.803 252 E CB 0.049 29.727 29.700 -0.038 0.000 0.755 252 E HN 0.146 nan 8.360 nan 0.000 0.453 253 V N 1.627 121.465 119.914 -0.127 0.000 2.255 253 V HA -0.291 3.826 4.120 -0.006 0.000 0.247 253 V C 2.348 178.335 176.094 -0.178 0.000 1.051 253 V CA 1.634 63.800 62.300 -0.224 0.000 1.018 253 V CB -0.469 31.038 31.823 -0.527 0.000 0.641 253 V HN 0.274 nan 8.190 nan 0.000 0.445 254 L N -0.721 120.413 121.223 -0.148 0.000 2.046 254 L HA -0.224 4.112 4.340 -0.006 0.000 0.208 254 L C 2.617 179.453 176.870 -0.057 0.000 1.077 254 L CA 1.790 56.573 54.840 -0.095 0.000 0.747 254 L CB -0.542 41.490 42.059 -0.044 0.000 0.896 254 L HN 0.290 nan 8.230 nan 0.000 0.432 255 K N -0.458 119.909 120.400 -0.056 0.000 2.057 255 K HA -0.159 4.158 4.320 -0.006 0.000 0.207 255 K C 2.042 178.617 176.600 -0.042 0.000 1.049 255 K CA 1.083 57.338 56.287 -0.054 0.000 0.931 255 K CB -0.030 32.424 32.500 -0.076 0.000 0.714 255 K HN 0.270 nan 8.250 nan 0.000 0.440 256 E N 0.484 120.657 120.200 -0.045 0.000 2.110 256 E HA -0.168 4.178 4.350 -0.006 0.000 0.193 256 E C 1.901 178.489 176.600 -0.020 0.000 0.988 256 E CA 1.197 57.580 56.400 -0.029 0.000 0.804 256 E CB -0.078 29.606 29.700 -0.027 0.000 0.745 256 E HN 0.413 nan 8.360 nan 0.000 0.458 257 M N 0.148 119.730 119.600 -0.030 0.000 2.419 257 M HA -0.053 4.423 4.480 -0.006 0.000 0.264 257 M C 1.126 177.421 176.300 -0.008 0.000 1.082 257 M CA 1.226 56.514 55.300 -0.021 0.000 1.119 257 M CB 0.139 32.715 32.600 -0.039 0.000 1.398 257 M HN -0.017 nan 8.290 nan 0.000 0.453 258 T N -3.994 110.558 114.554 -0.004 0.000 3.415 258 T HA 0.220 4.566 4.350 -0.006 0.000 0.282 258 T C -0.091 174.628 174.700 0.031 0.000 1.007 258 T CA -0.491 61.617 62.100 0.014 0.000 0.958 258 T CB -0.092 68.788 68.868 0.019 0.000 1.171 258 T HN 0.270 nan 8.240 nan 0.000 0.500 259 D N 0.860 121.274 120.400 0.025 0.000 2.689 259 D HA -0.132 4.504 4.640 -0.006 0.000 0.237 259 D C 1.324 177.674 176.300 0.083 0.000 1.148 259 D CA 2.017 56.042 54.000 0.042 0.000 0.656 259 D CB -1.406 39.418 40.800 0.040 0.000 1.050 259 D HN 1.042 nan 8.370 nan 0.000 0.426 260 G N -1.719 107.097 108.800 0.026 0.000 2.238 260 G HA2 0.291 4.248 3.960 -0.006 0.000 0.217 260 G HA3 0.291 4.248 3.960 -0.006 0.000 0.217 260 G C 0.924 175.741 174.900 -0.140 0.000 0.996 260 G CA 0.506 45.571 45.100 -0.058 0.000 0.632 260 G HN 1.716 nan 8.290 nan 0.000 0.503 261 G N -1.683 107.118 108.800 0.002 0.000 2.329 261 G HA2 0.556 4.513 3.960 -0.006 0.000 0.308 261 G HA3 0.556 4.513 3.960 -0.006 0.000 0.308 261 G C -0.200 174.730 174.900 0.049 0.000 1.587 261 G CA 0.298 45.390 45.100 -0.012 0.000 0.978 261 G HN 1.818 nan 8.290 nan 0.000 0.685 262 V N -0.752 119.177 119.914 0.024 0.000 3.003 262 V HA 0.521 4.637 4.120 -0.006 0.000 0.305 262 V C 0.974 177.052 176.094 -0.027 0.000 1.078 262 V CA 0.560 62.879 62.300 0.032 0.000 1.083 262 V CB 1.443 33.306 31.823 0.066 0.000 1.039 262 V HN 0.660 nan 8.190 nan 0.000 0.481 263 D N 0.992 121.363 120.400 -0.048 0.000 2.123 263 D HA 0.074 4.711 4.640 -0.006 0.000 0.200 263 D C 0.083 175.998 176.300 -0.642 0.000 0.976 263 D CA 1.868 55.685 54.000 -0.306 0.000 0.831 263 D CB -0.007 40.671 40.800 -0.204 0.000 0.974 263 D HN 0.595 nan 8.370 nan 0.000 0.469 264 F N 0.286 120.208 119.950 -0.046 0.000 2.536 264 F HA 0.285 4.812 4.527 0.000 0.000 0.322 264 F C 0.017 175.702 175.800 -0.192 0.000 1.144 264 F CA -0.998 56.902 58.000 -0.167 0.000 0.924 264 F CB 1.859 40.766 39.000 -0.154 0.000 1.181 264 F HN -0.339 nan 8.300 nan 0.000 0.438 265 S N 1.924 117.529 115.700 -0.159 0.000 2.578 265 S HA 0.867 5.334 4.470 -0.006 0.000 0.301 265 S C -1.208 173.220 174.600 -0.288 0.000 1.091 265 S CA -0.779 57.393 58.200 -0.046 0.000 1.032 265 S CB 1.792 65.008 63.200 0.027 0.000 1.064 265 S HN 0.343 nan 8.310 nan 0.000 0.508 266 F N 0.234 120.302 119.950 0.198 0.000 2.569 266 F HA 0.508 5.033 4.527 -0.003 0.000 0.312 266 F C 0.142 176.043 175.800 0.167 0.000 1.109 266 F CA -0.617 57.476 58.000 0.155 0.000 0.919 266 F CB 1.933 41.015 39.000 0.136 0.000 1.211 266 F HN 0.557 nan 8.300 nan 0.000 0.446 267 E N 2.647 123.007 120.200 0.267 0.000 2.145 267 E HA 0.454 4.800 4.350 -0.006 0.000 0.262 267 E C -1.300 175.421 176.600 0.200 0.000 0.883 267 E CA -0.275 56.225 56.400 0.166 0.000 0.748 267 E CB 1.849 31.559 29.700 0.018 0.000 1.140 267 E HN 0.499 nan 8.360 nan 0.000 0.417 268 V N 6.997 127.047 119.914 0.226 0.000 2.699 268 V HA 0.274 4.391 4.120 -0.006 0.000 0.311 268 V C 0.735 176.936 176.094 0.179 0.000 1.160 268 V CA -0.028 62.380 62.300 0.179 0.000 1.313 268 V CB -0.369 31.543 31.823 0.149 0.000 1.553 268 V HN 0.641 nan 8.190 nan 0.000 0.630 269 I N 0.419 121.095 120.570 0.177 0.000 3.669 269 I HA 0.571 4.737 4.170 -0.006 0.000 0.255 269 I C 1.417 177.643 176.117 0.182 0.000 1.144 269 I CA 0.572 61.981 61.300 0.181 0.000 1.447 269 I CB 0.667 38.775 38.000 0.179 0.000 1.622 269 I HN 0.473 nan 8.210 nan 0.000 0.435 270 G N 2.687 111.564 108.800 0.128 0.000 2.468 270 G HA2 -0.082 3.874 3.960 -0.006 0.000 0.143 270 G HA3 -0.082 3.874 3.960 -0.006 0.000 0.143 270 G C -0.390 174.527 174.900 0.028 0.000 1.065 270 G CA -0.671 44.475 45.100 0.077 0.000 0.776 270 G HN 0.247 nan 8.290 nan 0.000 0.486 271 R N -0.699 119.826 120.500 0.042 0.000 2.725 271 R HA 0.619 4.955 4.340 -0.006 0.000 0.277 271 R C 1.423 177.737 176.300 0.025 0.000 0.987 271 R CA -1.055 55.063 56.100 0.030 0.000 0.901 271 R CB 1.357 31.689 30.300 0.053 0.000 1.207 271 R HN 0.059 nan 8.270 nan 0.000 0.463 272 L N 1.121 122.355 121.223 0.019 0.000 2.027 272 L HA -0.193 4.143 4.340 -0.006 0.000 0.206 272 L C 1.740 178.622 176.870 0.021 0.000 1.074 272 L CA 1.579 56.434 54.840 0.025 0.000 0.745 272 L CB -0.509 41.563 42.059 0.021 0.000 0.898 272 L HN 0.770 nan 8.230 nan 0.000 0.433 273 D N -0.358 120.054 120.400 0.020 0.000 2.117 273 D HA -0.202 4.434 4.640 -0.006 0.000 0.197 273 D C 1.899 178.196 176.300 -0.005 0.000 0.987 273 D CA 2.035 56.044 54.000 0.015 0.000 0.829 273 D CB -0.882 39.937 40.800 0.031 0.000 0.961 273 D HN 0.377 nan 8.370 nan 0.000 0.460 274 T N -2.078 112.477 114.554 0.002 0.000 2.904 274 T HA 0.015 4.362 4.350 -0.006 0.000 0.267 274 T C 2.218 176.776 174.700 -0.236 0.000 1.059 274 T CA 0.696 62.757 62.100 -0.066 0.000 1.137 274 T CB -0.412 68.496 68.868 0.067 0.000 0.879 274 T HN 0.067 nan 8.240 nan 0.000 0.467 275 M N -0.097 119.447 119.600 -0.093 0.000 2.132 275 M HA 0.078 4.554 4.480 -0.006 0.000 0.263 275 M C 2.426 178.689 176.300 -0.063 0.000 1.065 275 M CA 1.561 56.840 55.300 -0.036 0.000 1.122 275 M CB -0.390 32.267 32.600 0.095 0.000 1.365 275 M HN 0.228 nan 8.290 nan 0.000 0.411 276 M N 0.455 120.016 119.600 -0.065 0.000 2.077 276 M HA -0.059 4.418 4.480 -0.006 0.000 0.261 276 M C 2.223 178.404 176.300 -0.197 0.000 1.070 276 M CA 2.119 57.345 55.300 -0.123 0.000 1.125 276 M CB -0.667 31.892 32.600 -0.069 0.000 1.339 276 M HN 0.225 nan 8.290 nan 0.000 0.409 277 A N -1.486 121.229 122.820 -0.175 0.000 1.940 277 A HA -0.190 4.127 4.320 -0.006 0.000 0.219 277 A C 2.363 179.782 177.584 -0.274 0.000 1.176 277 A CA 2.301 54.247 52.037 -0.152 0.000 0.631 277 A CB -1.335 17.653 19.000 -0.021 0.000 0.814 277 A HN 0.580 nan 8.150 nan 0.000 0.446 278 S N -0.920 114.432 115.700 -0.580 0.000 2.355 278 S HA -0.129 4.337 4.470 -0.006 0.000 0.222 278 S C 1.914 176.333 174.600 -0.302 0.000 1.031 278 S CA 1.468 59.291 58.200 -0.627 0.000 0.993 278 S CB -0.419 62.356 63.200 -0.709 0.000 0.859 278 S HN 0.525 nan 8.310 nan 0.000 0.453 279 L N 1.609 122.623 121.223 -0.348 0.000 2.046 279 L HA 0.100 4.436 4.340 -0.006 0.000 0.208 279 L C 1.976 178.636 176.870 -0.350 0.000 1.077 279 L CA 1.713 56.268 54.840 -0.475 0.000 0.747 279 L CB -0.568 40.972 42.059 -0.865 0.000 0.896 279 L HN 0.367 nan 8.230 nan 0.000 0.432 280 L N -0.650 120.407 121.223 -0.276 0.000 2.376 280 L HA -0.166 4.170 4.340 -0.006 0.000 0.219 280 L C 2.579 179.366 176.870 -0.138 0.000 1.133 280 L CA 0.865 55.586 54.840 -0.199 0.000 0.816 280 L CB -0.672 41.294 42.059 -0.156 0.000 0.933 280 L HN 0.641 nan 8.230 nan 0.000 0.449 281 C N -1.764 117.479 119.300 -0.094 0.000 2.594 281 C HA 0.141 4.598 4.460 -0.006 0.000 0.265 281 C C 1.756 176.721 174.990 -0.043 0.000 1.351 281 C CA -1.383 57.620 59.018 -0.024 0.000 1.744 281 C CB -1.756 26.053 27.740 0.116 0.000 1.890 281 C HN 0.609 nan 8.230 nan 0.000 0.551 282 C N 0.958 120.205 119.300 -0.088 0.000 2.534 282 C HA 0.429 4.885 4.460 -0.006 0.000 0.385 282 C C 0.706 175.641 174.990 -0.092 0.000 1.264 282 C CA -0.732 58.234 59.018 -0.087 0.000 2.342 282 C CB -0.428 27.231 27.740 -0.136 0.000 2.564 282 C HN 0.671 nan 8.230 nan 0.000 0.603 283 H N 1.983 120.976 119.070 -0.128 0.000 3.004 283 H HA 0.034 4.579 4.556 -0.018 0.000 0.316 283 H C 1.457 176.710 175.328 -0.125 0.000 1.014 283 H CA 1.468 57.447 56.048 -0.114 0.000 1.454 283 H CB 0.774 30.473 29.762 -0.105 0.000 1.472 283 H HN 0.975 nan 8.280 nan 0.000 0.571 284 E N 3.266 123.358 120.200 -0.181 0.000 2.331 284 E HA -0.135 4.212 4.350 -0.006 0.000 0.199 284 E C 1.161 177.798 176.600 0.061 0.000 1.008 284 E CA 1.149 57.503 56.400 -0.077 0.000 0.843 284 E CB 0.127 29.738 29.700 -0.149 0.000 0.761 284 E HN 0.529 nan 8.360 nan 0.000 0.507 285 A N 0.453 123.453 122.820 0.300 0.000 2.197 285 A HA 0.182 4.498 4.320 -0.006 0.000 0.210 285 A C 1.904 179.480 177.584 -0.012 0.000 1.180 285 A CA 0.424 52.526 52.037 0.108 0.000 0.846 285 A CB 0.158 19.207 19.000 0.081 0.000 0.884 285 A HN 0.614 nan 8.150 nan 0.000 0.487 286 C N -3.149 116.133 119.300 -0.030 0.000 3.935 286 C HA 0.545 5.001 4.460 -0.006 0.000 0.301 286 C C 1.104 175.980 174.990 -0.191 0.000 1.874 286 C CA -0.436 58.503 59.018 -0.131 0.000 1.723 286 C CB -0.860 26.766 27.740 -0.191 0.000 3.192 286 C HN 0.515 nan 8.230 nan 0.000 0.577 287 G N 1.315 110.030 108.800 -0.141 0.000 2.467 287 G HA2 0.517 4.473 3.960 -0.006 0.000 0.257 287 G HA3 0.517 4.473 3.960 -0.006 0.000 0.257 287 G C -0.593 174.152 174.900 -0.258 0.000 1.227 287 G CA 0.374 45.337 45.100 -0.229 0.000 0.835 287 G HN 0.359 nan 8.290 nan 0.000 0.556 288 T N 0.256 114.596 114.554 -0.357 0.000 2.848 288 T HA 0.545 4.892 4.350 -0.006 0.000 0.285 288 T C -0.395 174.199 174.700 -0.177 0.000 0.995 288 T CA -0.342 61.624 62.100 -0.223 0.000 0.970 288 T CB 1.631 70.382 68.868 -0.195 0.000 0.976 288 T HN 0.514 nan 8.240 nan 0.000 0.441 289 S N 2.408 118.060 115.700 -0.080 0.000 2.561 289 S HA 0.671 5.138 4.470 -0.006 0.000 0.303 289 S C -0.703 173.950 174.600 0.089 0.000 1.110 289 S CA -0.549 57.613 58.200 -0.063 0.000 1.034 289 S CB 0.648 63.785 63.200 -0.106 0.000 1.010 289 S HN 0.474 nan 8.310 nan 0.000 0.482 290 V N 6.398 126.270 119.914 -0.070 0.000 2.435 290 V HA 0.509 4.625 4.120 -0.006 0.000 0.290 290 V C -0.109 176.044 176.094 0.098 0.000 1.030 290 V CA -0.714 61.594 62.300 0.013 0.000 0.881 290 V CB 1.578 33.394 31.823 -0.011 0.000 0.983 290 V HN 0.809 nan 8.190 nan 0.000 0.445 291 I N 4.763 125.359 120.570 0.045 0.000 2.325 291 I HA 0.256 4.422 4.170 -0.006 0.000 0.291 291 I C 0.611 176.752 176.117 0.041 0.000 1.019 291 I CA -0.019 61.298 61.300 0.030 0.000 1.302 291 I CB 1.507 39.443 38.000 -0.107 0.000 1.401 291 I HN 0.415 nan 8.210 nan 0.000 0.485 292 V N 5.037 125.007 119.914 0.094 0.000 3.013 292 V HA 0.163 4.280 4.120 -0.006 0.000 0.238 292 V C 1.324 177.466 176.094 0.080 0.000 1.161 292 V CA 0.258 62.611 62.300 0.089 0.000 1.170 292 V CB 0.057 31.957 31.823 0.129 0.000 0.917 292 V HN 0.837 nan 8.190 nan 0.000 0.478 293 G N 0.867 109.726 108.800 0.099 0.000 2.491 293 G HA2 0.362 4.318 3.960 -0.006 0.000 0.238 293 G HA3 0.362 4.318 3.960 -0.006 0.000 0.238 293 G C -0.473 174.475 174.900 0.081 0.000 1.277 293 G CA 0.038 45.206 45.100 0.115 0.000 0.851 293 G HN 0.122 nan 8.290 nan 0.000 0.573 294 V N 5.256 125.242 119.914 0.121 0.000 2.406 294 V HA 0.284 4.400 4.120 -0.006 0.000 0.272 294 V C -1.418 174.660 176.094 -0.027 0.000 1.043 294 V CA -1.176 61.164 62.300 0.066 0.000 0.915 294 V CB 1.330 33.246 31.823 0.154 0.000 0.988 294 V HN 0.702 nan 8.190 nan 0.000 0.466 295 P HA 0.364 nan 4.420 nan 0.000 0.278 295 P C -2.733 174.504 177.300 -0.104 0.000 1.258 295 P CA -2.102 60.954 63.100 -0.073 0.000 0.811 295 P CB 0.501 32.175 31.700 -0.044 0.000 1.063 296 P HA 0.064 nan 4.420 nan 0.000 0.268 296 P C -0.236 177.034 177.300 -0.049 0.000 1.204 296 P CA 0.280 63.326 63.100 -0.090 0.000 0.768 296 P CB 0.149 31.807 31.700 -0.069 0.000 0.842 297 D N 2.094 122.473 120.400 -0.035 0.000 2.525 297 D HA -0.027 4.610 4.640 -0.006 0.000 0.235 297 D C 0.202 176.494 176.300 -0.014 0.000 1.137 297 D CA 0.925 54.915 54.000 -0.017 0.000 0.868 297 D CB -0.019 40.780 40.800 -0.002 0.000 1.180 297 D HN 0.301 nan 8.370 nan 0.000 0.465 298 S N 0.787 116.479 115.700 -0.013 0.000 3.587 298 S HA -0.256 4.210 4.470 -0.006 0.000 0.337 298 S C -0.261 174.333 174.600 -0.010 0.000 1.119 298 S CA 0.455 58.649 58.200 -0.010 0.000 0.976 298 S CB -1.272 61.925 63.200 -0.005 0.000 0.922 298 S HN 0.689 nan 8.310 nan 0.000 0.503 299 Q N 0.323 120.115 119.800 -0.014 0.000 2.331 299 Q HA 0.448 4.785 4.340 -0.006 0.000 0.267 299 Q C -0.352 175.643 176.000 -0.009 0.000 1.006 299 Q CA -0.353 55.444 55.803 -0.010 0.000 0.818 299 Q CB 1.154 29.884 28.738 -0.012 0.000 1.276 299 Q HN 0.503 nan 8.270 nan 0.000 0.450 300 N N 1.963 120.662 118.700 -0.002 0.000 2.430 300 N HA 0.458 5.194 4.740 -0.006 0.000 0.298 300 N C -0.800 174.720 175.510 0.017 0.000 1.130 300 N CA -0.623 52.429 53.050 0.003 0.000 0.894 300 N CB 1.471 39.960 38.487 0.003 0.000 1.209 300 N HN 0.255 nan 8.380 nan 0.000 0.503 301 L N 0.539 121.782 121.223 0.033 0.000 2.439 301 L HA 0.326 4.663 4.340 -0.006 0.000 0.259 301 L C 0.422 177.320 176.870 0.047 0.000 1.129 301 L CA -0.176 54.698 54.840 0.056 0.000 0.803 301 L CB 1.432 43.563 42.059 0.120 0.000 1.161 301 L HN 0.493 nan 8.230 nan 0.000 0.462 302 S N 2.836 118.558 115.700 0.038 0.000 2.532 302 S HA 0.452 4.919 4.470 -0.006 0.000 0.256 302 S C -0.556 174.056 174.600 0.019 0.000 1.298 302 S CA -0.725 57.489 58.200 0.024 0.000 1.166 302 S CB 0.234 63.441 63.200 0.010 0.000 1.022 302 S HN 0.546 nan 8.310 nan 0.000 0.480 303 M N 4.499 124.118 119.600 0.033 0.000 2.508 303 M HA 0.592 5.068 4.480 -0.006 0.000 0.327 303 M C -0.818 175.480 176.300 -0.004 0.000 1.160 303 M CA -0.568 54.739 55.300 0.011 0.000 0.980 303 M CB 1.373 34.007 32.600 0.056 0.000 1.693 303 M HN 0.476 nan 8.290 nan 0.000 0.452 304 N N 3.728 122.405 118.700 -0.038 0.000 2.419 304 N HA 0.378 5.115 4.740 -0.006 0.000 0.264 304 N C -2.341 173.145 175.510 -0.040 0.000 1.031 304 N CA -1.972 51.056 53.050 -0.037 0.000 0.951 304 N CB 1.391 39.847 38.487 -0.052 0.000 1.101 304 N HN 0.448 nan 8.380 nan 0.000 0.488 305 P HA -0.065 nan 4.420 nan 0.000 0.221 305 P C 1.631 178.914 177.300 -0.030 0.000 1.145 305 P CA 0.841 63.935 63.100 -0.010 0.000 0.795 305 P CB 0.246 31.946 31.700 0.001 0.000 0.775 306 M N -1.218 118.359 119.600 -0.039 0.000 2.202 306 M HA -0.104 4.372 4.480 -0.006 0.000 0.262 306 M C 1.850 178.109 176.300 -0.067 0.000 1.063 306 M CA 1.457 56.729 55.300 -0.046 0.000 1.097 306 M CB -1.307 31.267 32.600 -0.044 0.000 1.382 306 M HN 0.037 nan 8.290 nan 0.000 0.413 307 L N -0.910 120.256 121.223 -0.094 0.000 2.187 307 L HA -0.235 4.101 4.340 -0.006 0.000 0.213 307 L C 2.135 178.924 176.870 -0.134 0.000 1.100 307 L CA 0.919 55.676 54.840 -0.139 0.000 0.765 307 L CB -0.576 41.360 42.059 -0.207 0.000 0.904 307 L HN 0.314 nan 8.230 nan 0.000 0.437 308 L N -1.681 119.487 121.223 -0.092 0.000 2.286 308 L HA -0.066 4.270 4.340 -0.006 0.000 0.203 308 L C 2.306 179.153 176.870 -0.039 0.000 1.068 308 L CA 0.047 54.851 54.840 -0.060 0.000 0.811 308 L CB -0.209 41.844 42.059 -0.009 0.000 0.989 308 L HN 0.120 nan 8.230 nan 0.000 0.467 309 L N 0.572 121.775 121.223 -0.032 0.000 2.129 309 L HA -0.234 4.103 4.340 -0.006 0.000 0.212 309 L C 2.611 179.465 176.870 -0.027 0.000 1.087 309 L CA 2.385 57.211 54.840 -0.024 0.000 0.757 309 L CB -0.598 41.447 42.059 -0.022 0.000 0.896 309 L HN 0.439 nan 8.230 nan 0.000 0.434 310 T N -4.291 110.241 114.554 -0.036 0.000 3.035 310 T HA 0.194 4.541 4.350 -0.006 0.000 0.268 310 T C 1.389 176.076 174.700 -0.023 0.000 1.109 310 T CA 0.692 62.775 62.100 -0.029 0.000 1.119 310 T CB -0.078 68.768 68.868 -0.036 0.000 0.900 310 T HN 0.531 nan 8.240 nan 0.000 0.503 311 G N 0.337 109.118 108.800 -0.031 0.000 2.834 311 G HA2 -0.030 3.927 3.960 -0.006 0.000 0.217 311 G HA3 -0.030 3.927 3.960 -0.006 0.000 0.217 311 G C 0.011 174.883 174.900 -0.046 0.000 0.974 311 G CA -0.794 44.287 45.100 -0.031 0.000 0.826 311 G HN 0.495 nan 8.290 nan 0.000 0.584 312 R N 0.422 120.888 120.500 -0.057 0.000 2.531 312 R HA 0.621 4.957 4.340 -0.006 0.000 0.273 312 R C -0.546 175.727 176.300 -0.046 0.000 1.070 312 R CA 0.180 56.232 56.100 -0.079 0.000 1.112 312 R CB 0.861 31.084 30.300 -0.129 0.000 1.049 312 R HN 0.096 nan 8.270 nan 0.000 0.508 313 T N 1.860 116.388 114.554 -0.042 0.000 2.812 313 T HA 0.243 4.589 4.350 -0.006 0.000 0.282 313 T C -1.563 173.199 174.700 0.104 0.000 0.990 313 T CA -0.468 61.645 62.100 0.022 0.000 0.960 313 T CB 0.824 69.690 68.868 -0.003 0.000 0.948 313 T HN 0.394 nan 8.240 nan 0.000 0.438 314 W N 5.908 127.163 121.300 -0.076 0.000 2.475 314 W HA 0.575 5.235 4.660 -0.000 0.000 0.320 314 W C -0.642 175.835 176.519 -0.069 0.000 1.022 314 W CA -1.701 55.596 57.345 -0.080 0.000 1.240 314 W CB 0.771 30.186 29.460 -0.075 0.000 1.328 314 W HN 0.666 nan 8.180 nan 0.000 0.439 315 K N 3.921 124.365 120.400 0.073 0.000 2.466 315 K HA 0.992 5.308 4.320 -0.006 0.000 0.260 315 K C -0.336 176.174 176.600 -0.149 0.000 1.011 315 K CA -1.225 55.014 56.287 -0.080 0.000 0.871 315 K CB 2.101 34.586 32.500 -0.025 0.000 1.404 315 K HN 0.467 nan 8.250 nan 0.000 0.450 316 G N -0.650 108.052 108.800 -0.163 0.000 2.672 316 G HA2 0.787 4.743 3.960 -0.006 0.000 0.292 316 G HA3 0.787 4.743 3.960 -0.006 0.000 0.292 316 G C -1.752 173.073 174.900 -0.126 0.000 1.375 316 G CA -0.690 44.317 45.100 -0.156 0.000 0.890 316 G HN 0.774 nan 8.290 nan 0.000 0.476 317 A N -0.062 122.696 122.820 -0.104 0.000 2.601 317 A HA 0.733 5.049 4.320 -0.006 0.000 0.291 317 A C -1.676 175.862 177.584 -0.078 0.000 1.075 317 A CA -0.538 51.441 52.037 -0.098 0.000 0.671 317 A CB 1.334 20.293 19.000 -0.068 0.000 1.277 317 A HN 0.680 nan 8.150 nan 0.000 0.417 318 I N 1.297 121.830 120.570 -0.062 0.000 2.441 318 I HA 0.401 4.568 4.170 -0.006 0.000 0.295 318 I C 0.535 176.683 176.117 0.052 0.000 0.994 318 I CA -0.463 60.835 61.300 -0.002 0.000 1.144 318 I CB 1.377 39.400 38.000 0.038 0.000 1.314 318 I HN 1.004 nan 8.210 nan 0.000 0.445 319 L N 6.336 127.605 121.223 0.076 0.000 3.781 319 L HA -0.259 4.077 4.340 -0.006 0.000 0.426 319 L C 1.052 178.022 176.870 0.167 0.000 1.197 319 L CA 1.322 56.238 54.840 0.126 0.000 0.907 319 L CB -1.360 40.787 42.059 0.146 0.000 1.812 319 L HN 1.123 nan 8.230 nan 0.000 0.956 320 G N -1.393 107.445 108.800 0.064 0.000 2.187 320 G HA2 0.029 3.985 3.960 -0.006 0.000 0.261 320 G HA3 0.029 3.985 3.960 -0.006 0.000 0.261 320 G C 1.968 176.708 174.900 -0.267 0.000 1.000 320 G CA 0.809 45.878 45.100 -0.052 0.000 0.718 320 G HN 2.201 nan 8.290 nan 0.000 0.519 321 G N -2.084 106.638 108.800 -0.130 0.000 2.184 321 G HA2 -0.214 3.742 3.960 -0.006 0.000 0.264 321 G HA3 -0.214 3.742 3.960 -0.006 0.000 0.264 321 G C 0.344 175.157 174.900 -0.146 0.000 0.975 321 G CA 0.478 45.484 45.100 -0.157 0.000 0.642 321 G HN 1.185 nan 8.290 nan 0.000 0.536 322 F N 1.634 121.597 119.950 0.021 0.000 2.467 322 F HA 0.415 4.940 4.527 -0.005 0.000 0.362 322 F C 1.272 177.091 175.800 0.032 0.000 1.090 322 F CA -0.208 57.809 58.000 0.028 0.000 1.202 322 F CB 0.828 39.845 39.000 0.028 0.000 1.113 322 F HN -0.090 nan 8.300 nan 0.000 0.541 323 K N 2.837 123.381 120.400 0.240 0.000 2.363 323 K HA 0.057 4.374 4.320 -0.006 0.000 0.289 323 K C 1.220 177.901 176.600 0.135 0.000 1.063 323 K CA 0.063 56.435 56.287 0.142 0.000 0.967 323 K CB 0.645 33.207 32.500 0.104 0.000 0.987 323 K HN 0.829 nan 8.250 nan 0.000 0.473 324 S N 3.756 119.517 115.700 0.101 0.000 2.414 324 S HA -0.316 4.151 4.470 -0.006 0.000 0.225 324 S C 1.887 176.508 174.600 0.036 0.000 1.041 324 S CA 1.331 59.570 58.200 0.065 0.000 1.114 324 S CB -0.244 62.983 63.200 0.046 0.000 1.064 324 S HN 0.689 nan 8.310 nan 0.000 0.420 325 K N 1.325 121.741 120.400 0.027 0.000 2.152 325 K HA -0.153 4.163 4.320 -0.006 0.000 0.206 325 K C 2.490 179.103 176.600 0.021 0.000 1.048 325 K CA 1.635 57.933 56.287 0.017 0.000 0.933 325 K CB -0.160 32.347 32.500 0.012 0.000 0.721 325 K HN 0.731 nan 8.250 nan 0.000 0.447 326 E N -0.653 119.568 120.200 0.034 0.000 2.102 326 E HA -0.116 4.231 4.350 -0.006 0.000 0.190 326 E C 1.640 178.266 176.600 0.043 0.000 0.971 326 E CA 1.002 57.426 56.400 0.040 0.000 0.821 326 E CB 0.074 29.805 29.700 0.051 0.000 0.777 326 E HN 0.371 nan 8.360 nan 0.000 0.460 327 C N 0.285 119.615 119.300 0.050 0.000 2.504 327 C HA 0.109 4.565 4.460 -0.006 0.000 0.279 327 C C 2.608 177.551 174.990 -0.078 0.000 1.358 327 C CA -0.113 58.913 59.018 0.014 0.000 1.747 327 C CB -0.388 27.400 27.740 0.079 0.000 2.037 327 C HN 0.305 nan 8.230 nan 0.000 0.503 328 V N 2.278 122.154 119.914 -0.064 0.000 2.282 328 V HA -0.176 3.941 4.120 -0.006 0.000 0.249 328 V C -0.264 175.809 176.094 -0.035 0.000 1.057 328 V CA 2.381 64.639 62.300 -0.070 0.000 1.032 328 V CB -1.609 30.192 31.823 -0.036 0.000 0.645 328 V HN 0.389 nan 8.190 nan 0.000 0.447 329 P HA -0.110 nan 4.420 nan 0.000 0.221 329 P C 1.616 178.922 177.300 0.011 0.000 1.150 329 P CA 1.200 64.301 63.100 0.002 0.000 0.800 329 P CB 0.042 31.745 31.700 0.006 0.000 0.787 330 K N -0.461 119.944 120.400 0.009 0.000 2.103 330 K HA -0.006 4.310 4.320 -0.006 0.000 0.204 330 K C 1.888 178.514 176.600 0.044 0.000 1.052 330 K CA 0.868 57.172 56.287 0.027 0.000 0.945 330 K CB -0.541 31.981 32.500 0.037 0.000 0.722 330 K HN 0.047 nan 8.250 nan 0.000 0.443 331 L N -0.017 121.219 121.223 0.021 0.000 2.093 331 L HA -0.151 4.186 4.340 -0.006 0.000 0.208 331 L C 2.117 179.094 176.870 0.178 0.000 1.085 331 L CA 0.662 55.573 54.840 0.119 0.000 0.755 331 L CB -0.227 41.834 42.059 0.003 0.000 0.904 331 L HN 0.015 nan 8.230 nan 0.000 0.435 332 V N 0.034 119.997 119.914 0.081 0.000 2.427 332 V HA -0.259 3.858 4.120 -0.006 0.000 0.248 332 V C 2.690 178.824 176.094 0.067 0.000 1.051 332 V CA 1.722 64.069 62.300 0.077 0.000 1.048 332 V CB -0.750 31.095 31.823 0.036 0.000 0.666 332 V HN 0.476 nan 8.190 nan 0.000 0.456 333 A N -0.230 122.610 122.820 0.033 0.000 2.015 333 A HA -0.233 4.083 4.320 -0.006 0.000 0.219 333 A C 1.866 179.429 177.584 -0.036 0.000 1.163 333 A CA 2.034 54.072 52.037 0.001 0.000 0.646 333 A CB -0.507 18.498 19.000 0.008 0.000 0.806 333 A HN 0.571 nan 8.150 nan 0.000 0.448 334 D N -1.784 118.599 120.400 -0.028 0.000 2.249 334 D HA 0.023 4.659 4.640 -0.006 0.000 0.205 334 D C 1.463 177.516 176.300 -0.412 0.000 0.962 334 D CA 0.671 54.602 54.000 -0.115 0.000 0.860 334 D CB -0.182 40.655 40.800 0.061 0.000 0.955 334 D HN 0.531 nan 8.370 nan 0.000 0.505 335 F N 0.666 120.226 119.950 -0.650 0.000 2.113 335 F HA -0.165 4.358 4.527 -0.006 0.000 0.297 335 F C 1.928 177.461 175.800 -0.445 0.000 1.103 335 F CA 0.915 58.414 58.000 -0.834 0.000 1.248 335 F CB 0.050 38.741 39.000 -0.515 0.000 0.999 335 F HN -0.151 nan 8.300 nan 0.000 0.475 336 M N 0.330 119.766 119.600 -0.274 0.000 2.358 336 M HA -0.065 4.411 4.480 -0.006 0.000 0.264 336 M C 1.909 178.043 176.300 -0.276 0.000 1.064 336 M CA 1.174 56.305 55.300 -0.282 0.000 1.093 336 M CB -1.774 30.757 32.600 -0.115 0.000 1.401 336 M HN 0.319 nan 8.290 nan 0.000 0.440 337 A N -0.413 122.253 122.820 -0.256 0.000 2.415 337 A HA 0.139 4.455 4.320 -0.006 0.000 0.248 337 A C 0.646 178.088 177.584 -0.237 0.000 1.299 337 A CA -0.098 51.820 52.037 -0.197 0.000 0.899 337 A CB -0.110 18.812 19.000 -0.129 0.000 0.997 337 A HN 0.335 nan 8.150 nan 0.000 0.506 338 K N -0.919 119.265 120.400 -0.360 0.000 3.069 338 K HA -0.199 4.117 4.320 -0.006 0.000 0.267 338 K C 0.665 177.102 176.600 -0.270 0.000 1.082 338 K CA 1.193 57.270 56.287 -0.350 0.000 0.782 338 K CB -1.538 30.822 32.500 -0.234 0.000 1.230 338 K HN 0.476 nan 8.250 nan 0.000 0.488 339 K N 0.085 120.284 120.400 -0.336 0.000 2.097 339 K HA 0.022 4.339 4.320 -0.006 0.000 0.205 339 K C 0.869 177.452 176.600 -0.028 0.000 1.050 339 K CA 1.528 57.718 56.287 -0.162 0.000 0.938 339 K CB 0.059 32.486 32.500 -0.122 0.000 0.718 339 K HN 0.444 nan 8.250 nan 0.000 0.442 340 F N -3.852 116.071 119.950 -0.045 0.000 2.668 340 F HA 0.544 5.068 4.527 -0.005 0.000 0.309 340 F C -0.494 175.289 175.800 -0.028 0.000 1.117 340 F CA -1.415 56.553 58.000 -0.054 0.000 0.951 340 F CB 1.298 40.213 39.000 -0.141 0.000 1.323 340 F HN -0.349 nan 8.300 nan 0.000 0.451 341 S N 1.009 116.837 115.700 0.213 0.000 2.537 341 S HA 0.674 5.140 4.470 -0.006 0.000 0.301 341 S C -0.209 174.506 174.600 0.193 0.000 1.092 341 S CA -0.718 57.601 58.200 0.199 0.000 1.048 341 S CB 1.448 64.697 63.200 0.081 0.000 1.053 341 S HN 0.821 nan 8.310 nan 0.000 0.501 342 L N 2.492 123.847 121.223 0.220 0.000 2.766 342 L HA 0.247 4.584 4.340 -0.006 0.000 0.242 342 L C 1.090 177.981 176.870 0.035 0.000 1.136 342 L CA -0.051 54.794 54.840 0.008 0.000 0.933 342 L CB -0.028 41.913 42.059 -0.198 0.000 1.241 342 L HN 0.567 nan 8.230 nan 0.000 0.522 343 D N 1.568 122.015 120.400 0.078 0.000 2.116 343 D HA -0.216 4.420 4.640 -0.006 0.000 0.193 343 D C 2.222 178.545 176.300 0.038 0.000 0.998 343 D CA 1.732 55.763 54.000 0.051 0.000 0.836 343 D CB 0.066 40.894 40.800 0.047 0.000 0.951 343 D HN 0.299 nan 8.370 nan 0.000 0.449 344 A N 0.570 123.417 122.820 0.045 0.000 2.024 344 A HA -0.145 4.172 4.320 -0.006 0.000 0.220 344 A C 2.394 180.008 177.584 0.050 0.000 1.164 344 A CA 0.976 53.041 52.037 0.046 0.000 0.643 344 A CB -0.709 18.325 19.000 0.057 0.000 0.806 344 A HN 0.245 nan 8.150 nan 0.000 0.451 345 L N -1.021 120.231 121.223 0.049 0.000 2.156 345 L HA 0.053 4.390 4.340 -0.006 0.000 0.208 345 L C 0.257 177.152 176.870 0.042 0.000 1.095 345 L CA 0.255 55.125 54.840 0.051 0.000 0.770 345 L CB -0.374 41.716 42.059 0.051 0.000 0.914 345 L HN 0.229 nan 8.230 nan 0.000 0.439 346 I N 0.515 121.103 120.570 0.030 0.000 2.363 346 I HA -0.028 4.138 4.170 -0.006 0.000 0.292 346 I C 1.316 177.452 176.117 0.032 0.000 1.075 346 I CA 0.187 61.504 61.300 0.028 0.000 1.333 346 I CB 1.207 39.214 38.000 0.013 0.000 1.415 346 I HN 0.095 nan 8.210 nan 0.000 0.502 347 T N 0.590 115.189 114.554 0.076 0.000 2.969 347 T HA 0.254 4.600 4.350 -0.006 0.000 0.250 347 T C 0.392 175.027 174.700 -0.109 0.000 1.021 347 T CA 0.123 62.252 62.100 0.049 0.000 1.003 347 T CB 0.036 69.013 68.868 0.181 0.000 1.040 347 T HN 0.452 nan 8.240 nan 0.000 0.492 348 H N -0.366 118.686 119.070 -0.031 0.000 2.851 348 H HA 0.773 5.325 4.556 -0.006 0.000 0.372 348 H C -1.446 173.855 175.328 -0.044 0.000 1.158 348 H CA -0.820 55.205 56.048 -0.038 0.000 1.159 348 H CB 2.338 32.071 29.762 -0.050 0.000 1.757 348 H HN 0.066 nan 8.280 nan 0.000 0.546 349 V N 3.600 123.550 119.914 0.060 0.000 2.612 349 V HA 0.433 4.549 4.120 -0.006 0.000 0.301 349 V C -0.751 175.343 176.094 0.000 0.000 1.059 349 V CA -0.566 61.741 62.300 0.013 0.000 0.886 349 V CB 1.480 33.299 31.823 -0.006 0.000 1.007 349 V HN 0.499 nan 8.190 nan 0.000 0.426 350 L N 5.352 126.561 121.223 -0.024 0.000 2.341 350 L HA 0.707 5.043 4.340 -0.006 0.000 0.254 350 L C -2.600 174.230 176.870 -0.068 0.000 1.040 350 L CA -2.039 52.776 54.840 -0.042 0.000 0.837 350 L CB 3.307 45.332 42.059 -0.055 0.000 1.425 350 L HN 0.379 nan 8.230 nan 0.000 0.414 351 P HA 0.070 nan 4.420 nan 0.000 0.281 351 P C 0.625 177.850 177.300 -0.124 0.000 1.249 351 P CA -0.346 62.708 63.100 -0.077 0.000 0.810 351 P CB 0.918 32.587 31.700 -0.052 0.000 1.008 352 F N 2.219 121.963 119.950 -0.342 0.000 2.141 352 F HA -0.305 4.219 4.527 -0.006 0.000 0.300 352 F C 1.847 177.475 175.800 -0.287 0.000 1.079 352 F CA 1.793 59.512 58.000 -0.469 0.000 1.264 352 F CB -0.117 38.469 39.000 -0.691 0.000 1.011 352 F HN 0.295 nan 8.300 nan 0.000 0.487 353 E N 0.434 120.385 120.200 -0.415 0.000 2.209 353 E HA -0.200 4.147 4.350 -0.006 0.000 0.196 353 E C 1.291 177.678 176.600 -0.355 0.000 0.993 353 E CA 1.264 57.406 56.400 -0.430 0.000 0.819 353 E CB -0.165 29.419 29.700 -0.193 0.000 0.745 353 E HN 0.375 nan 8.360 nan 0.000 0.477 354 K N 0.295 120.535 120.400 -0.266 0.000 2.596 354 K HA 0.163 4.480 4.320 -0.006 0.000 0.211 354 K C 1.347 177.830 176.600 -0.195 0.000 1.046 354 K CA -0.191 55.985 56.287 -0.186 0.000 1.202 354 K CB 0.002 32.432 32.500 -0.117 0.000 0.925 354 K HN 0.163 nan 8.250 nan 0.000 0.486 355 I N 0.960 121.339 120.570 -0.319 0.000 2.145 355 I HA -0.425 3.742 4.170 -0.006 0.000 0.244 355 I C 1.380 177.486 176.117 -0.018 0.000 1.075 355 I CA 1.613 62.739 61.300 -0.289 0.000 1.332 355 I CB 0.099 37.727 38.000 -0.620 0.000 1.033 355 I HN 0.368 nan 8.210 nan 0.000 0.410 356 N N 0.597 119.285 118.700 -0.019 0.000 2.223 356 N HA -0.254 4.483 4.740 -0.006 0.000 0.185 356 N C 1.721 177.275 175.510 0.074 0.000 1.016 356 N CA 1.444 54.545 53.050 0.086 0.000 0.863 356 N CB -0.330 38.174 38.487 0.027 0.000 0.983 356 N HN 0.587 nan 8.380 nan 0.000 0.429 357 E N 0.246 120.446 120.200 0.001 0.000 2.152 357 E HA -0.055 4.291 4.350 -0.006 0.000 0.192 357 E C 1.911 178.478 176.600 -0.054 0.000 0.983 357 E CA 0.768 57.153 56.400 -0.024 0.000 0.818 357 E CB -0.102 29.572 29.700 -0.043 0.000 0.758 357 E HN 0.338 nan 8.360 nan 0.000 0.467 358 G N 0.021 108.785 108.800 -0.060 0.000 2.422 358 G HA2 -0.233 3.723 3.960 -0.006 0.000 0.218 358 G HA3 -0.233 3.723 3.960 -0.006 0.000 0.218 358 G C 1.159 175.907 174.900 -0.252 0.000 1.146 358 G CA 0.383 45.386 45.100 -0.161 0.000 0.769 358 G HN 0.212 nan 8.290 nan 0.000 0.547 359 F N 1.236 121.065 119.950 -0.202 0.000 2.325 359 F HA 0.092 4.615 4.527 -0.006 0.000 0.299 359 F C 2.250 177.681 175.800 -0.616 0.000 1.090 359 F CA 0.944 58.749 58.000 -0.325 0.000 1.392 359 F CB 0.082 39.002 39.000 -0.133 0.000 1.053 359 F HN 0.047 nan 8.300 nan 0.000 0.521 360 D N 0.140 120.444 120.400 -0.161 0.000 2.144 360 D HA -0.113 4.523 4.640 -0.006 0.000 0.200 360 D C 2.431 178.643 176.300 -0.146 0.000 0.978 360 D CA 0.980 54.915 54.000 -0.109 0.000 0.833 360 D CB -0.441 40.353 40.800 -0.010 0.000 0.961 360 D HN 0.223 nan 8.370 nan 0.000 0.470 361 L N 0.073 121.177 121.223 -0.199 0.000 2.083 361 L HA -0.153 4.184 4.340 -0.006 0.000 0.209 361 L C 2.318 179.054 176.870 -0.223 0.000 1.083 361 L CA 0.432 55.127 54.840 -0.242 0.000 0.752 361 L CB -0.218 41.609 42.059 -0.386 0.000 0.899 361 L HN 0.073 nan 8.230 nan 0.000 0.433 362 L N -0.638 120.420 121.223 -0.275 0.000 2.017 362 L HA -0.246 4.091 4.340 -0.006 0.000 0.208 362 L C 2.432 179.293 176.870 -0.014 0.000 1.073 362 L CA 1.917 56.643 54.840 -0.190 0.000 0.745 362 L CB -0.523 41.375 42.059 -0.269 0.000 0.894 362 L HN 0.271 nan 8.230 nan 0.000 0.432 363 H N -2.023 117.052 119.070 0.008 0.000 2.423 363 H HA -0.070 4.482 4.556 -0.006 0.000 0.297 363 H C 2.201 177.535 175.328 0.010 0.000 1.075 363 H CA 0.860 56.926 56.048 0.030 0.000 1.342 363 H CB 0.023 29.816 29.762 0.052 0.000 1.395 363 H HN 0.342 nan 8.280 nan 0.000 0.530 364 S N -0.608 115.145 115.700 0.088 0.000 2.399 364 S HA -0.051 4.415 4.470 -0.006 0.000 0.231 364 S C 1.976 176.590 174.600 0.022 0.000 1.022 364 S CA 0.943 59.166 58.200 0.038 0.000 0.983 364 S CB -0.148 63.048 63.200 -0.007 0.000 0.803 364 S HN 0.811 nan 8.310 nan 0.000 0.480 365 G N 0.784 109.590 108.800 0.011 0.000 2.141 365 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.242 365 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.242 365 G C 0.837 175.734 174.900 -0.005 0.000 0.982 365 G CA 0.468 45.572 45.100 0.008 0.000 0.662 365 G HN 0.336 nan 8.290 nan 0.000 0.527 366 K N 0.374 120.759 120.400 -0.025 0.000 2.262 366 K HA 0.181 4.498 4.320 -0.006 0.000 0.200 366 K C 1.644 178.256 176.600 0.019 0.000 1.049 366 K CA 1.179 57.467 56.287 0.002 0.000 0.979 366 K CB 0.208 32.710 32.500 0.003 0.000 0.773 366 K HN 0.795 nan 8.250 nan 0.000 0.474 367 S N -0.748 114.886 115.700 -0.110 0.000 2.664 367 S HA 0.549 5.016 4.470 -0.006 0.000 0.304 367 S C 1.089 175.677 174.600 -0.019 0.000 1.099 367 S CA -0.888 57.254 58.200 -0.097 0.000 1.003 367 S CB 1.601 64.573 63.200 -0.379 0.000 1.092 367 S HN -0.038 nan 8.310 nan 0.000 0.525 368 I N -0.393 120.195 120.570 0.029 0.000 4.412 368 I HA 0.348 4.514 4.170 -0.006 0.000 0.236 368 I C 0.354 176.471 176.117 0.000 0.000 1.046 368 I CA -0.454 60.863 61.300 0.029 0.000 1.677 368 I CB 0.095 38.129 38.000 0.057 0.000 1.542 368 I HN 0.349 nan 8.210 nan 0.000 0.459 369 R N 1.675 122.186 120.500 0.020 0.000 2.387 369 R HA 0.453 4.790 4.340 -0.006 0.000 0.314 369 R C -1.223 175.078 176.300 0.002 0.000 0.958 369 R CA -0.312 55.784 56.100 -0.007 0.000 0.846 369 R CB 1.456 31.757 30.300 0.003 0.000 1.147 369 R HN 0.151 nan 8.270 nan 0.000 0.447 370 T N 4.465 118.988 114.554 -0.052 0.000 2.756 370 T HA 0.432 4.778 4.350 -0.006 0.000 0.290 370 T C 0.442 175.114 174.700 -0.048 0.000 0.985 370 T CA -0.516 61.560 62.100 -0.040 0.000 0.955 370 T CB 0.776 69.566 68.868 -0.130 0.000 0.930 370 T HN 0.204 nan 8.240 nan 0.000 0.451 371 I N 4.475 125.034 120.570 -0.019 0.000 2.342 371 I HA 0.304 4.470 4.170 -0.006 0.000 0.291 371 I C 0.148 176.239 176.117 -0.043 0.000 1.010 371 I CA -0.703 60.584 61.300 -0.022 0.000 1.308 371 I CB 0.848 38.843 38.000 -0.009 0.000 1.400 371 I HN 0.485 nan 8.210 nan 0.000 0.488 372 L N 6.460 127.646 121.223 -0.062 0.000 2.257 372 L HA 0.390 4.726 4.340 -0.006 0.000 0.290 372 L C 0.007 176.748 176.870 -0.216 0.000 1.044 372 L CA -0.449 54.305 54.840 -0.142 0.000 0.810 372 L CB 0.923 42.883 42.059 -0.166 0.000 1.193 372 L HN 0.399 nan 8.230 nan 0.000 0.425 373 M N 3.382 122.884 119.600 -0.163 0.000 2.180 373 M HA 0.382 4.858 4.480 -0.006 0.000 0.358 373 M C -0.224 175.972 176.300 -0.172 0.000 1.233 373 M CA -0.133 55.108 55.300 -0.099 0.000 1.114 373 M CB 0.803 33.389 32.600 -0.024 0.000 1.594 373 M HN 0.235 nan 8.290 nan 0.000 0.467 374 F N 0.000 119.949 119.950 -0.001 0.000 2.286 374 F HA 0.000 4.523 4.527 -0.006 0.000 0.279 374 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 374 F CB 0.000 38.909 39.000 -0.152 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574