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 2ra8_1_A DATA FIRST_RESID 2 DATA SEQUENCE KRVFVFQDFK SQKFWSIDVR GTDVIVNYGK LGTDGQTQVK NFSSAGEAEK DATA SEQUENCE AAGKLIAEKT KKGYVETLEE VAKEXKVEAK KYALSYDEAE EGVNLXDKIL DATA SEQUENCE KDKKLPSLKQ ITIGXWGYEG EDCSDIADGI VENKEKFAHF EGLFWGDIDF DATA SEQUENCE EEQEISWIEQ VDLSPVLDAX PLLNNLKIKG TNNLSIGKKP RPNLKSLEII DATA SEQUENCE SGGLPDSVVE DILGSDLPNL EKLVLYVGVE DYGFDGDXNV FRPLFSKDRF DATA SEQUENCE PNLKWLGIVD AEEQNVVVEX FLESDILPQL ETXDISAGVL TDEGARLLLD DATA SEQUENCE HVDKIKHLKF INXKYNYLSD EXKKELQKSL PXKIDVSDSQ EYXXXXXXPX DATA SEQUENCE ITELEH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.601 176.600 0.002 0.000 0.988 2 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 2 K CB 0.000 32.494 32.500 -0.011 0.000 1.064 3 R N 2.894 123.416 120.500 0.037 0.000 2.393 3 R HA 0.463 4.798 4.340 -0.008 0.000 0.315 3 R C -0.891 175.433 176.300 0.041 0.000 0.952 3 R CA -0.990 55.122 56.100 0.020 0.000 0.842 3 R CB 1.937 32.339 30.300 0.171 0.000 1.163 3 R HN 0.270 nan 8.270 nan 0.000 0.450 4 V N 4.663 124.492 119.914 -0.141 0.000 2.472 4 V HA 0.526 4.641 4.120 -0.008 0.000 0.290 4 V C -0.534 175.467 176.094 -0.155 0.000 1.037 4 V CA -0.499 61.810 62.300 0.016 0.000 0.908 4 V CB 1.059 32.901 31.823 0.032 0.000 0.985 4 V HN 0.500 nan 8.190 nan 0.000 0.454 5 F N 2.573 122.744 119.950 0.369 0.000 2.577 5 F HA 0.800 5.322 4.527 -0.009 0.000 0.318 5 F C -0.161 175.977 175.800 0.562 0.000 1.065 5 F CA -0.978 57.294 58.000 0.453 0.000 0.929 5 F CB 2.191 41.514 39.000 0.539 0.000 1.237 5 F HN 0.163 nan 8.300 nan 0.000 0.468 6 V N 2.279 122.577 119.914 0.641 0.000 2.709 6 V HA 0.458 4.573 4.120 -0.008 0.000 0.308 6 V C -1.557 174.680 176.094 0.237 0.000 1.062 6 V CA -0.931 61.646 62.300 0.463 0.000 0.901 6 V CB 2.344 34.326 31.823 0.265 0.000 1.003 6 V HN 0.592 nan 8.190 nan 0.000 0.425 7 F N 3.466 123.324 119.950 -0.154 0.000 2.518 7 F HA 0.684 5.206 4.527 -0.009 0.000 0.323 7 F C -0.273 175.416 175.800 -0.184 0.000 1.129 7 F CA -0.059 57.677 58.000 -0.440 0.000 0.920 7 F CB 1.821 40.132 39.000 -1.148 0.000 1.160 7 F HN 0.485 nan 8.300 nan 0.000 0.440 8 Q N 5.538 124.867 119.800 -0.785 0.000 2.274 8 Q HA 0.370 4.705 4.340 -0.008 0.000 0.268 8 Q C -1.617 174.010 176.000 -0.621 0.000 1.015 8 Q CA -0.863 54.639 55.803 -0.501 0.000 0.775 8 Q CB 2.578 31.169 28.738 -0.246 0.000 1.256 8 Q HN 0.778 nan 8.270 nan 0.000 0.442 9 D N 0.162 120.319 120.400 -0.406 0.000 2.895 9 D HA 0.204 4.839 4.640 -0.008 0.000 0.320 9 D C 0.125 176.352 176.300 -0.122 0.000 1.249 9 D CA -0.704 53.099 54.000 -0.327 0.000 0.997 9 D CB -0.038 40.606 40.800 -0.259 0.000 1.430 9 D HN 0.248 nan 8.370 nan 0.000 0.558 10 F N 0.094 120.048 119.950 0.006 0.000 2.202 10 F HA 0.015 4.537 4.527 -0.008 0.000 0.301 10 F C 2.710 178.575 175.800 0.108 0.000 1.082 10 F CA 2.612 60.665 58.000 0.088 0.000 1.313 10 F CB -0.714 38.383 39.000 0.161 0.000 1.024 10 F HN 0.600 nan 8.300 nan 0.000 0.495 11 K N -0.925 119.647 120.400 0.285 0.000 2.350 11 K HA 0.306 4.621 4.320 -0.008 0.000 0.196 11 K C 0.915 177.618 176.600 0.172 0.000 1.084 11 K CA 0.705 57.120 56.287 0.215 0.000 0.967 11 K CB -0.489 32.138 32.500 0.211 0.000 0.950 11 K HN 0.135 nan 8.250 nan 0.000 0.512 12 S N 1.585 117.397 115.700 0.186 0.000 2.451 12 S HA 0.504 4.969 4.470 -0.008 0.000 0.301 12 S C -0.834 173.849 174.600 0.138 0.000 1.116 12 S CA -0.622 57.704 58.200 0.209 0.000 1.093 12 S CB 1.396 64.830 63.200 0.389 0.000 1.017 12 S HN 0.388 nan 8.310 nan 0.000 0.482 13 Q N 3.032 122.921 119.800 0.148 0.000 3.090 13 Q HA 0.284 4.619 4.340 -0.008 0.000 0.241 13 Q C -0.853 175.264 176.000 0.195 0.000 0.958 13 Q CA -0.327 55.551 55.803 0.124 0.000 0.715 13 Q CB 1.205 30.006 28.738 0.103 0.000 1.298 13 Q HN 0.815 nan 8.270 nan 0.000 0.468 14 K N -0.058 120.492 120.400 0.249 0.000 2.495 14 K HA 0.754 5.069 4.320 -0.008 0.000 0.268 14 K C -0.594 176.290 176.600 0.473 0.000 1.008 14 K CA -0.917 55.572 56.287 0.337 0.000 0.882 14 K CB 1.851 34.520 32.500 0.282 0.000 1.443 14 K HN 0.081 nan 8.250 nan 0.000 0.447 15 F N -1.646 118.535 119.950 0.385 0.000 2.593 15 F HA 0.809 5.331 4.527 -0.009 0.000 0.320 15 F C -1.669 174.468 175.800 0.560 0.000 1.060 15 F CA -1.042 57.231 58.000 0.455 0.000 0.940 15 F CB 1.557 40.726 39.000 0.282 0.000 1.268 15 F HN 0.726 nan 8.300 nan 0.000 0.475 16 W N 2.581 124.077 121.300 0.326 0.000 3.211 16 W HA 0.642 5.298 4.660 -0.008 0.000 0.335 16 W C -1.829 174.886 176.519 0.327 0.000 1.113 16 W CA -0.706 56.700 57.345 0.103 0.000 1.235 16 W CB 1.999 31.333 29.460 -0.210 0.000 1.365 16 W HN 0.919 nan 8.180 nan 0.000 0.476 17 S N 6.482 122.047 115.700 -0.225 0.000 2.542 17 S HA 0.830 5.295 4.470 -0.008 0.000 0.293 17 S C -1.410 172.796 174.600 -0.658 0.000 1.089 17 S CA -0.842 57.244 58.200 -0.190 0.000 0.961 17 S CB 2.079 65.326 63.200 0.078 0.000 1.062 17 S HN 0.701 nan 8.310 nan 0.000 0.483 18 I N 1.233 121.540 120.570 -0.439 0.000 2.686 18 I HA 0.674 4.839 4.170 -0.008 0.000 0.295 18 I C -2.127 173.914 176.117 -0.128 0.000 1.114 18 I CA -0.352 60.707 61.300 -0.402 0.000 1.038 18 I CB 2.170 39.869 38.000 -0.501 0.000 1.238 18 I HN 0.860 nan 8.210 nan 0.000 0.420 19 D N 4.953 125.297 120.400 -0.094 0.000 2.947 19 D HA 0.464 5.099 4.640 -0.008 0.000 0.224 19 D C -1.681 174.605 176.300 -0.023 0.000 1.230 19 D CA -0.106 53.872 54.000 -0.037 0.000 0.871 19 D CB 2.671 43.453 40.800 -0.029 0.000 1.671 19 D HN 0.175 nan 8.370 nan 0.000 0.507 20 V N 4.374 124.280 119.914 -0.013 0.000 2.384 20 V HA 0.559 4.674 4.120 -0.008 0.000 0.287 20 V C -0.018 176.076 176.094 0.000 0.000 1.020 20 V CA -0.566 61.729 62.300 -0.009 0.000 0.850 20 V CB 1.434 33.240 31.823 -0.027 0.000 0.987 20 V HN 0.425 nan 8.190 nan 0.000 0.436 21 R N 3.548 124.055 120.500 0.012 0.000 2.422 21 R HA 0.596 4.931 4.340 -0.008 0.000 0.307 21 R C 0.793 177.107 176.300 0.024 0.000 1.004 21 R CA 0.252 56.360 56.100 0.014 0.000 0.882 21 R CB 1.658 31.966 30.300 0.013 0.000 1.164 21 R HN 1.045 nan 8.270 nan 0.000 0.489 22 G N 1.485 110.297 108.800 0.019 0.000 2.557 22 G HA2 -0.423 3.532 3.960 -0.008 0.000 0.292 22 G HA3 -0.423 3.532 3.960 -0.008 0.000 0.292 22 G C 0.706 175.630 174.900 0.039 0.000 1.162 22 G CA 0.579 45.695 45.100 0.026 0.000 0.964 22 G HN 0.558 nan 8.290 nan 0.000 0.541 23 T N -1.408 113.185 114.554 0.065 0.000 3.069 23 T HA 0.423 4.768 4.350 -0.008 0.000 0.252 23 T C 0.080 174.896 174.700 0.192 0.000 1.053 23 T CA 0.936 63.106 62.100 0.116 0.000 0.964 23 T CB 0.408 69.345 68.868 0.114 0.000 1.005 23 T HN 0.461 nan 8.240 nan 0.000 0.532 24 D N 1.583 122.063 120.400 0.134 0.000 2.168 24 D HA 0.472 5.107 4.640 -0.008 0.000 0.246 24 D C -0.738 175.642 176.300 0.134 0.000 1.050 24 D CA -0.365 53.728 54.000 0.155 0.000 0.857 24 D CB 2.453 43.304 40.800 0.085 0.000 1.169 24 D HN 0.035 nan 8.370 nan 0.000 0.453 25 V N 3.616 123.648 119.914 0.197 0.000 2.370 25 V HA 0.361 4.476 4.120 -0.008 0.000 0.283 25 V C 0.311 176.454 176.094 0.083 0.000 1.023 25 V CA -0.644 61.725 62.300 0.116 0.000 0.857 25 V CB 1.208 33.127 31.823 0.160 0.000 0.985 25 V HN 0.358 nan 8.190 nan 0.000 0.443 26 I N 5.650 126.231 120.570 0.019 0.000 2.355 26 I HA 0.454 4.619 4.170 -0.008 0.000 0.288 26 I C -0.430 175.643 176.117 -0.073 0.000 0.999 26 I CA -0.603 60.694 61.300 -0.005 0.000 1.163 26 I CB 1.743 39.741 38.000 -0.004 0.000 1.316 26 I HN 0.256 nan 8.210 nan 0.000 0.454 27 V N 6.516 126.389 119.914 -0.068 0.000 2.483 27 V HA 0.377 4.492 4.120 -0.008 0.000 0.295 27 V C -0.196 175.862 176.094 -0.060 0.000 1.035 27 V CA -0.612 61.580 62.300 -0.180 0.000 0.896 27 V CB 2.000 33.755 31.823 -0.113 0.000 0.986 27 V HN 0.789 nan 8.190 nan 0.000 0.447 28 N N 3.361 121.990 118.700 -0.119 0.000 2.410 28 N HA 0.561 5.296 4.740 -0.008 0.000 0.287 28 N C -1.906 173.591 175.510 -0.022 0.000 1.044 28 N CA -0.407 52.656 53.050 0.020 0.000 0.881 28 N CB 2.025 40.574 38.487 0.104 0.000 1.405 28 N HN 0.709 nan 8.380 nan 0.000 0.490 29 Y N 1.154 121.297 120.300 -0.262 0.000 2.534 29 Y HA 0.879 5.424 4.550 -0.009 0.000 0.345 29 Y C -0.324 175.246 175.900 -0.549 0.000 1.031 29 Y CA -0.750 57.031 58.100 -0.532 0.000 1.022 29 Y CB 1.423 39.809 38.460 -0.124 0.000 1.292 29 Y HN 0.589 nan 8.280 nan 0.000 0.459 30 G N 1.650 109.966 108.800 -0.807 0.000 2.321 30 G HA2 0.269 4.224 3.960 -0.008 0.000 0.296 30 G HA3 0.269 4.224 3.960 -0.008 0.000 0.296 30 G C -2.082 172.809 174.900 -0.015 0.000 1.287 30 G CA -1.344 43.572 45.100 -0.307 0.000 0.846 30 G HN 0.783 nan 8.290 nan 0.000 0.508 31 K N 0.187 120.693 120.400 0.177 0.000 2.326 31 K HA 0.433 4.748 4.320 -0.008 0.000 0.275 31 K C 0.492 177.324 176.600 0.386 0.000 1.018 31 K CA -0.470 55.963 56.287 0.243 0.000 0.962 31 K CB 0.326 32.921 32.500 0.159 0.000 0.953 31 K HN 0.379 nan 8.250 nan 0.000 0.475 32 L N 3.035 124.467 121.223 0.348 0.000 2.559 32 L HA -0.030 4.305 4.340 -0.008 0.000 0.282 32 L C 1.398 178.357 176.870 0.148 0.000 1.232 32 L CA 1.198 56.202 54.840 0.274 0.000 0.885 32 L CB 0.187 42.355 42.059 0.183 0.000 1.131 32 L HN 1.155 nan 8.230 nan 0.000 0.498 33 G N 1.210 110.041 108.800 0.052 0.000 2.175 33 G HA2 -0.247 3.707 3.960 -0.008 0.000 0.244 33 G HA3 -0.247 3.707 3.960 -0.008 0.000 0.244 33 G C 0.193 175.112 174.900 0.031 0.000 0.982 33 G CA 0.178 45.289 45.100 0.019 0.000 0.641 33 G HN 0.856 nan 8.290 nan 0.000 0.527 34 T N -3.182 111.424 114.554 0.087 0.000 2.916 34 T HA 0.636 4.981 4.350 -0.008 0.000 0.292 34 T C 0.561 175.336 174.700 0.124 0.000 1.064 34 T CA 0.209 62.370 62.100 0.103 0.000 1.011 34 T CB 2.035 70.984 68.868 0.135 0.000 1.152 34 T HN -0.163 nan 8.240 nan 0.000 0.510 35 D N 0.469 120.924 120.400 0.092 0.000 2.224 35 D HA 0.195 4.830 4.640 -0.008 0.000 0.205 35 D C 1.501 177.930 176.300 0.216 0.000 0.965 35 D CA 1.677 55.738 54.000 0.101 0.000 0.852 35 D CB -0.749 40.077 40.800 0.044 0.000 0.947 35 D HN 1.109 nan 8.370 nan 0.000 0.494 36 G N 0.514 109.413 108.800 0.166 0.000 2.645 36 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.246 36 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.246 36 G C -0.442 174.382 174.900 -0.127 0.000 1.322 36 G CA -0.342 44.771 45.100 0.022 0.000 0.898 36 G HN 0.294 nan 8.290 nan 0.000 0.573 37 Q N -1.178 118.391 119.800 -0.386 0.000 2.306 37 Q HA 0.752 5.087 4.340 -0.008 0.000 0.269 37 Q C -0.633 175.230 176.000 -0.229 0.000 1.053 37 Q CA -0.639 54.951 55.803 -0.354 0.000 0.879 37 Q CB 2.077 30.484 28.738 -0.550 0.000 1.344 37 Q HN 0.575 nan 8.270 nan 0.000 0.464 38 T N 1.436 115.947 114.554 -0.073 0.000 2.881 38 T HA 0.378 4.723 4.350 -0.008 0.000 0.290 38 T C -1.203 173.541 174.700 0.073 0.000 1.000 38 T CA -0.739 61.373 62.100 0.020 0.000 0.978 38 T CB 1.294 70.170 68.868 0.012 0.000 0.997 38 T HN 0.378 nan 8.240 nan 0.000 0.443 39 Q N 1.701 121.567 119.800 0.109 0.000 2.337 39 Q HA 0.711 5.046 4.340 -0.008 0.000 0.270 39 Q C -1.252 174.787 176.000 0.065 0.000 1.043 39 Q CA -0.948 54.916 55.803 0.101 0.000 0.794 39 Q CB 2.807 31.631 28.738 0.144 0.000 1.281 39 Q HN 0.380 nan 8.270 nan 0.000 0.446 40 V N 2.195 122.138 119.914 0.049 0.000 2.540 40 V HA 0.517 4.632 4.120 -0.008 0.000 0.302 40 V C -0.619 175.497 176.094 0.036 0.000 1.035 40 V CA -0.757 61.570 62.300 0.045 0.000 0.873 40 V CB 1.887 33.729 31.823 0.031 0.000 0.992 40 V HN 0.620 nan 8.190 nan 0.000 0.428 41 K N 3.186 123.625 120.400 0.066 0.000 2.507 41 K HA 0.480 4.795 4.320 -0.008 0.000 0.252 41 K C -0.781 175.812 176.600 -0.011 0.000 0.943 41 K CA -0.578 55.706 56.287 -0.006 0.000 0.808 41 K CB 1.410 33.931 32.500 0.035 0.000 1.142 41 K HN 0.733 nan 8.250 nan 0.000 0.426 42 N N 2.747 121.356 118.700 -0.152 0.000 2.524 42 N HA 0.400 5.135 4.740 -0.008 0.000 0.283 42 N C -1.460 173.840 175.510 -0.350 0.000 1.142 42 N CA -0.010 52.986 53.050 -0.091 0.000 0.984 42 N CB 0.478 38.929 38.487 -0.060 0.000 1.155 42 N HN 0.309 nan 8.380 nan 0.000 0.467 43 F N -0.323 119.628 119.950 0.002 0.000 2.593 43 F HA 0.255 4.777 4.527 -0.009 0.000 0.320 43 F C 1.697 177.498 175.800 0.001 0.000 1.060 43 F CA -0.700 57.301 58.000 0.002 0.000 0.940 43 F CB 1.625 40.626 39.000 0.002 0.000 1.268 43 F HN 0.590 nan 8.300 nan 0.000 0.475 44 S N -0.438 115.367 115.700 0.175 0.000 2.442 44 S HA -0.010 4.455 4.470 -0.008 0.000 0.236 44 S C 0.392 175.048 174.600 0.094 0.000 1.007 44 S CA 0.884 59.143 58.200 0.098 0.000 0.965 44 S CB -0.608 62.638 63.200 0.078 0.000 0.773 44 S HN 0.720 nan 8.310 nan 0.000 0.504 45 S N -1.540 114.234 115.700 0.123 0.000 2.611 45 S HA 0.773 5.238 4.470 -0.008 0.000 0.268 45 S C 0.538 175.174 174.600 0.060 0.000 1.156 45 S CA -0.488 57.756 58.200 0.074 0.000 0.817 45 S CB 0.880 64.109 63.200 0.048 0.000 1.122 45 S HN 0.480 nan 8.310 nan 0.000 0.466 46 A N 0.857 123.694 122.820 0.029 0.000 1.972 46 A HA 0.240 4.555 4.320 -0.008 0.000 0.219 46 A C 2.020 179.586 177.584 -0.029 0.000 1.169 46 A CA 1.985 54.024 52.037 0.003 0.000 0.635 46 A CB -1.619 17.383 19.000 0.003 0.000 0.810 46 A HN 1.424 nan 8.150 nan 0.000 0.446 47 G N -0.473 108.316 108.800 -0.018 0.000 2.404 47 G HA2 -0.168 3.787 3.960 -0.008 0.000 0.215 47 G HA3 -0.168 3.787 3.960 -0.008 0.000 0.215 47 G C 1.382 176.242 174.900 -0.066 0.000 1.174 47 G CA 0.891 45.971 45.100 -0.033 0.000 0.780 47 G HN 0.460 nan 8.290 nan 0.000 0.537 48 E N 0.950 121.121 120.200 -0.048 0.000 2.106 48 E HA -0.030 4.314 4.350 -0.008 0.000 0.192 48 E C 2.882 179.251 176.600 -0.386 0.000 0.984 48 E CA 0.942 57.292 56.400 -0.084 0.000 0.806 48 E CB -0.482 29.277 29.700 0.098 0.000 0.750 48 E HN 0.363 nan 8.360 nan 0.000 0.458 49 A N 1.824 124.404 122.820 -0.400 0.000 1.877 49 A HA -0.181 4.134 4.320 -0.008 0.000 0.216 49 A C 2.051 179.358 177.584 -0.461 0.000 1.186 49 A CA 1.283 52.904 52.037 -0.693 0.000 0.620 49 A CB -0.292 18.569 19.000 -0.232 0.000 0.822 49 A HN 0.072 nan 8.150 nan 0.000 0.443 50 E N -0.185 119.874 120.200 -0.236 0.000 2.110 50 E HA -0.180 4.165 4.350 -0.008 0.000 0.193 50 E C 2.422 178.934 176.600 -0.148 0.000 0.988 50 E CA 1.775 58.087 56.400 -0.148 0.000 0.804 50 E CB -0.425 29.226 29.700 -0.082 0.000 0.745 50 E HN 0.701 nan 8.360 nan 0.000 0.458 51 K N 1.122 121.423 120.400 -0.166 0.000 2.097 51 K HA 0.078 4.393 4.320 -0.008 0.000 0.205 51 K C 2.203 178.714 176.600 -0.149 0.000 1.050 51 K CA 1.399 57.612 56.287 -0.124 0.000 0.938 51 K CB -0.826 31.616 32.500 -0.096 0.000 0.718 51 K HN 0.195 nan 8.250 nan 0.000 0.442 52 A N 1.004 123.656 122.820 -0.280 0.000 1.898 52 A HA 0.301 4.615 4.320 -0.008 0.000 0.216 52 A C 2.789 180.285 177.584 -0.146 0.000 1.181 52 A CA 1.917 53.802 52.037 -0.253 0.000 0.620 52 A CB -0.784 17.855 19.000 -0.603 0.000 0.819 52 A HN 0.862 nan 8.150 nan 0.000 0.442 53 A N -0.396 122.324 122.820 -0.167 0.000 1.933 53 A HA 0.125 4.440 4.320 -0.008 0.000 0.218 53 A C 2.382 179.964 177.584 -0.004 0.000 1.175 53 A CA 1.886 53.894 52.037 -0.049 0.000 0.628 53 A CB -1.342 17.625 19.000 -0.056 0.000 0.814 53 A HN 0.708 nan 8.150 nan 0.000 0.444 54 G N -0.148 108.631 108.800 -0.035 0.000 2.418 54 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.217 54 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.217 54 G C 1.664 176.545 174.900 -0.032 0.000 1.158 54 G CA 1.078 46.167 45.100 -0.018 0.000 0.771 54 G HN 0.583 nan 8.290 nan 0.000 0.545 55 K N -0.071 120.302 120.400 -0.045 0.000 2.097 55 K HA 0.101 4.416 4.320 -0.008 0.000 0.205 55 K C 2.501 179.048 176.600 -0.088 0.000 1.050 55 K CA 0.575 56.826 56.287 -0.059 0.000 0.938 55 K CB -0.256 32.215 32.500 -0.048 0.000 0.718 55 K HN 0.279 nan 8.250 nan 0.000 0.442 56 L N 0.825 122.014 121.223 -0.056 0.000 2.027 56 L HA -0.175 4.160 4.340 -0.008 0.000 0.206 56 L C 2.414 179.123 176.870 -0.269 0.000 1.074 56 L CA 1.132 55.913 54.840 -0.099 0.000 0.745 56 L CB -0.438 41.706 42.059 0.143 0.000 0.898 56 L HN 0.149 nan 8.230 nan 0.000 0.433 57 I N 0.040 120.544 120.570 -0.110 0.000 2.127 57 I HA -0.319 3.846 4.170 -0.008 0.000 0.241 57 I C 2.859 178.802 176.117 -0.289 0.000 1.075 57 I CA 1.310 62.465 61.300 -0.241 0.000 1.334 57 I CB -0.503 37.484 38.000 -0.021 0.000 1.040 57 I HN 0.214 nan 8.210 nan 0.000 0.405 58 A N 0.181 122.908 122.820 -0.155 0.000 1.917 58 A HA -0.316 3.999 4.320 -0.008 0.000 0.219 58 A C 2.312 179.791 177.584 -0.175 0.000 1.182 58 A CA 2.260 54.223 52.037 -0.122 0.000 0.633 58 A CB -0.778 18.175 19.000 -0.078 0.000 0.819 58 A HN 0.556 nan 8.150 nan 0.000 0.448 59 E N -0.523 119.536 120.200 -0.235 0.000 2.077 59 E HA -0.218 4.127 4.350 -0.008 0.000 0.193 59 E C 1.831 178.221 176.600 -0.351 0.000 0.989 59 E CA 1.221 57.461 56.400 -0.266 0.000 0.800 59 E CB -0.037 29.491 29.700 -0.285 0.000 0.746 59 E HN 0.382 nan 8.360 nan 0.000 0.452 60 K N 0.027 120.088 120.400 -0.565 0.000 2.025 60 K HA -0.103 4.212 4.320 -0.008 0.000 0.207 60 K C 2.431 178.893 176.600 -0.229 0.000 1.049 60 K CA 1.813 57.693 56.287 -0.678 0.000 0.933 60 K CB -0.841 30.839 32.500 -1.366 0.000 0.714 60 K HN 0.366 nan 8.250 nan 0.000 0.438 61 T N -0.687 113.754 114.554 -0.188 0.000 2.867 61 T HA -0.097 4.248 4.350 -0.008 0.000 0.268 61 T C 1.953 176.663 174.700 0.017 0.000 1.057 61 T CA 1.165 63.277 62.100 0.020 0.000 1.136 61 T CB 0.007 68.907 68.868 0.054 0.000 0.874 61 T HN 0.167 nan 8.240 nan 0.000 0.466 62 K N 1.233 121.600 120.400 -0.054 0.000 2.211 62 K HA 0.011 4.326 4.320 -0.008 0.000 0.203 62 K C 1.967 178.542 176.600 -0.041 0.000 1.050 62 K CA 0.822 57.078 56.287 -0.052 0.000 0.945 62 K CB -0.009 32.440 32.500 -0.086 0.000 0.732 62 K HN 0.321 nan 8.250 nan 0.000 0.451 63 K N -1.009 119.363 120.400 -0.047 0.000 2.444 63 K HA 0.053 4.368 4.320 -0.008 0.000 0.193 63 K C 0.688 177.301 176.600 0.023 0.000 1.024 63 K CA 0.557 56.809 56.287 -0.058 0.000 1.077 63 K CB 0.667 33.089 32.500 -0.131 0.000 0.833 63 K HN 0.421 nan 8.250 nan 0.000 0.517 64 G N 0.501 109.386 108.800 0.142 0.000 2.184 64 G HA2 -0.257 3.698 3.960 -0.008 0.000 0.206 64 G HA3 -0.257 3.698 3.960 -0.008 0.000 0.206 64 G C -0.290 174.824 174.900 0.357 0.000 0.995 64 G CA -0.574 44.694 45.100 0.279 0.000 0.651 64 G HN 0.227 nan 8.290 nan 0.000 0.511 65 Y N 0.531 120.980 120.300 0.248 0.000 2.511 65 Y HA 0.398 4.943 4.550 -0.008 0.000 0.332 65 Y C 0.908 177.000 175.900 0.320 0.000 1.177 65 Y CA 0.119 58.404 58.100 0.307 0.000 1.422 65 Y CB 1.230 39.777 38.460 0.145 0.000 1.271 65 Y HN 0.060 nan 8.280 nan 0.000 0.550 66 V N 4.293 124.466 119.914 0.432 0.000 2.384 66 V HA 0.143 4.258 4.120 -0.008 0.000 0.287 66 V C -0.070 176.205 176.094 0.303 0.000 1.020 66 V CA -1.348 61.142 62.300 0.316 0.000 0.850 66 V CB 1.418 33.333 31.823 0.153 0.000 0.987 66 V HN 0.685 nan 8.190 nan 0.000 0.436 67 E N 2.798 123.118 120.200 0.200 0.000 2.417 67 E HA 0.232 4.577 4.350 -0.008 0.000 0.261 67 E C -0.511 176.009 176.600 -0.133 0.000 1.000 67 E CA 0.306 56.547 56.400 -0.264 0.000 0.919 67 E CB 0.536 30.032 29.700 -0.340 0.000 0.955 67 E HN 0.799 nan 8.360 nan 0.000 0.455 68 T N 4.311 118.766 114.554 -0.164 0.000 2.912 68 T HA 0.295 4.640 4.350 -0.008 0.000 0.299 68 T C -0.180 174.469 174.700 -0.085 0.000 1.052 68 T CA -0.774 61.287 62.100 -0.066 0.000 0.996 68 T CB 0.792 69.668 68.868 0.014 0.000 1.070 68 T HN 0.389 nan 8.240 nan 0.000 0.465 69 L N 2.491 123.678 121.223 -0.060 0.000 2.525 69 L HA 0.062 4.397 4.340 -0.008 0.000 0.278 69 L C 2.114 178.954 176.870 -0.050 0.000 1.218 69 L CA 0.126 54.933 54.840 -0.056 0.000 0.878 69 L CB 0.363 42.398 42.059 -0.040 0.000 1.127 69 L HN 0.867 nan 8.230 nan 0.000 0.492 70 E N 2.223 122.391 120.200 -0.053 0.000 2.085 70 E HA -0.271 4.074 4.350 -0.008 0.000 0.194 70 E C 1.761 178.326 176.600 -0.059 0.000 0.994 70 E CA 1.876 58.244 56.400 -0.053 0.000 0.801 70 E CB 0.149 29.820 29.700 -0.049 0.000 0.743 70 E HN 0.818 nan 8.360 nan 0.000 0.453 71 E N -0.119 120.052 120.200 -0.048 0.000 2.153 71 E HA -0.162 4.183 4.350 -0.008 0.000 0.194 71 E C 2.076 178.649 176.600 -0.045 0.000 0.988 71 E CA 1.328 57.701 56.400 -0.046 0.000 0.811 71 E CB -0.121 29.557 29.700 -0.036 0.000 0.746 71 E HN 0.141 nan 8.360 nan 0.000 0.466 72 V N 1.876 121.766 119.914 -0.039 0.000 2.283 72 V HA -0.182 3.933 4.120 -0.008 0.000 0.243 72 V C 2.675 178.748 176.094 -0.035 0.000 1.039 72 V CA 1.771 64.052 62.300 -0.031 0.000 1.016 72 V CB -0.719 31.090 31.823 -0.022 0.000 0.650 72 V HN 0.480 nan 8.190 nan 0.000 0.449 73 A N -0.351 122.447 122.820 -0.036 0.000 1.940 73 A HA -0.280 4.035 4.320 -0.008 0.000 0.219 73 A C 2.262 179.781 177.584 -0.107 0.000 1.176 73 A CA 2.140 54.153 52.037 -0.040 0.000 0.631 73 A CB -0.522 18.470 19.000 -0.014 0.000 0.814 73 A HN 0.536 nan 8.150 nan 0.000 0.446 74 K N -0.385 119.936 120.400 -0.131 0.000 2.103 74 K HA -0.105 4.210 4.320 -0.008 0.000 0.207 74 K C 0.503 177.038 176.600 -0.108 0.000 1.048 74 K CA 1.023 57.215 56.287 -0.159 0.000 0.930 74 K CB -0.038 32.388 32.500 -0.123 0.000 0.716 74 K HN 0.495 nan 8.250 nan 0.000 0.444 78 V N 2.411 122.362 119.914 0.062 0.000 2.557 78 V HA -0.059 4.056 4.120 -0.008 0.000 0.301 78 V C 1.361 177.498 176.094 0.071 0.000 1.026 78 V CA 0.836 63.179 62.300 0.073 0.000 1.137 78 V CB -0.051 31.817 31.823 0.075 0.000 0.917 78 V HN 0.820 nan 8.190 nan 0.000 0.484 79 E N 3.702 123.946 120.200 0.074 0.000 2.734 79 E HA 0.592 4.937 4.350 -0.008 0.000 0.211 79 E C -0.008 176.673 176.600 0.136 0.000 0.991 79 E CA -0.148 56.306 56.400 0.090 0.000 1.065 79 E CB 1.012 30.746 29.700 0.056 0.000 1.047 79 E HN 0.649 nan 8.360 nan 0.000 0.470 80 A N 1.263 124.166 122.820 0.137 0.000 2.449 80 A HA 0.742 5.057 4.320 -0.008 0.000 0.302 80 A C -1.168 176.508 177.584 0.153 0.000 1.048 80 A CA -0.725 51.422 52.037 0.184 0.000 0.708 80 A CB 1.910 21.000 19.000 0.149 0.000 1.274 80 A HN 0.109 nan 8.150 nan 0.000 0.410 81 K N 0.668 121.166 120.400 0.164 0.000 2.551 81 K HA 0.478 4.793 4.320 -0.008 0.000 0.269 81 K C -1.507 175.053 176.600 -0.066 0.000 0.949 81 K CA -0.596 55.688 56.287 -0.006 0.000 0.849 81 K CB 2.083 34.508 32.500 -0.123 0.000 1.411 81 K HN 0.703 nan 8.250 nan 0.000 0.432 82 K N 2.801 123.079 120.400 -0.203 0.000 2.244 82 K HA 0.323 4.638 4.320 -0.008 0.000 0.260 82 K C -1.699 174.705 176.600 -0.326 0.000 0.951 82 K CA -0.550 55.635 56.287 -0.171 0.000 0.826 82 K CB 0.786 33.223 32.500 -0.104 0.000 1.108 82 K HN 0.436 nan 8.250 nan 0.000 0.433 83 Y N 1.884 122.154 120.300 -0.051 0.000 2.328 83 Y HA 0.576 5.121 4.550 -0.008 0.000 0.337 83 Y C -0.050 175.804 175.900 -0.075 0.000 0.966 83 Y CA -0.603 57.474 58.100 -0.037 0.000 1.136 83 Y CB 2.194 40.644 38.460 -0.017 0.000 1.170 83 Y HN 0.652 nan 8.280 nan 0.000 0.470 84 A N 3.784 126.643 122.820 0.066 0.000 2.515 84 A HA 0.754 5.069 4.320 -0.008 0.000 0.298 84 A C -1.750 175.859 177.584 0.041 0.000 1.059 84 A CA -0.765 51.275 52.037 0.006 0.000 0.698 84 A CB 1.332 20.299 19.000 -0.054 0.000 1.289 84 A HN 0.755 nan 8.150 nan 0.000 0.404 85 L N 2.411 123.657 121.223 0.038 0.000 2.275 85 L HA 0.451 4.786 4.340 -0.008 0.000 0.288 85 L C 0.945 177.924 176.870 0.181 0.000 1.046 85 L CA -0.396 54.502 54.840 0.097 0.000 0.805 85 L CB 1.787 43.907 42.059 0.101 0.000 1.193 85 L HN 0.964 nan 8.230 nan 0.000 0.426 86 S N 1.937 117.731 115.700 0.157 0.000 2.681 86 S HA 0.098 4.563 4.470 -0.008 0.000 0.270 86 S C 0.830 175.500 174.600 0.117 0.000 1.209 86 S CA -0.410 57.886 58.200 0.161 0.000 0.988 86 S CB 0.721 63.965 63.200 0.074 0.000 1.006 86 S HN 0.579 nan 8.310 nan 0.000 0.558 87 Y N 0.842 120.975 120.300 -0.278 0.000 2.242 87 Y HA -0.120 4.425 4.550 -0.009 0.000 0.291 87 Y C 1.825 177.565 175.900 -0.266 0.000 1.137 87 Y CA 2.190 59.904 58.100 -0.643 0.000 1.181 87 Y CB -0.354 37.705 38.460 -0.669 0.000 0.989 87 Y HN 0.702 nan 8.280 nan 0.000 0.527 88 D N 0.169 120.586 120.400 0.028 0.000 2.117 88 D HA -0.186 4.449 4.640 -0.008 0.000 0.197 88 D C 1.851 178.133 176.300 -0.029 0.000 0.987 88 D CA 1.725 55.736 54.000 0.019 0.000 0.829 88 D CB -0.284 40.536 40.800 0.034 0.000 0.961 88 D HN 0.567 nan 8.370 nan 0.000 0.460 89 E N 0.844 121.039 120.200 -0.008 0.000 2.110 89 E HA -0.117 4.228 4.350 -0.008 0.000 0.193 89 E C 2.134 178.722 176.600 -0.020 0.000 0.988 89 E CA 0.887 57.289 56.400 0.004 0.000 0.804 89 E CB -0.027 29.697 29.700 0.038 0.000 0.745 89 E HN 0.187 nan 8.360 nan 0.000 0.458 90 A N 1.602 124.390 122.820 -0.053 0.000 1.877 90 A HA -0.206 4.109 4.320 -0.008 0.000 0.216 90 A C 2.010 179.512 177.584 -0.138 0.000 1.186 90 A CA 1.195 53.186 52.037 -0.076 0.000 0.620 90 A CB -0.268 18.684 19.000 -0.079 0.000 0.822 90 A HN 0.056 nan 8.150 nan 0.000 0.443 91 E N -0.295 119.774 120.200 -0.218 0.000 2.110 91 E HA -0.199 4.146 4.350 -0.008 0.000 0.193 91 E C 1.774 178.331 176.600 -0.072 0.000 0.988 91 E CA 1.260 57.564 56.400 -0.160 0.000 0.804 91 E CB -0.307 29.316 29.700 -0.129 0.000 0.745 91 E HN 0.840 nan 8.360 nan 0.000 0.458 92 E N -0.256 119.914 120.200 -0.050 0.000 2.482 92 E HA -0.050 4.295 4.350 -0.008 0.000 0.196 92 E C 0.620 177.210 176.600 -0.016 0.000 1.047 92 E CA 0.559 56.946 56.400 -0.022 0.000 0.869 92 E CB 0.004 29.698 29.700 -0.009 0.000 0.836 92 E HN 0.318 nan 8.360 nan 0.000 0.520 93 G N 0.612 109.399 108.800 -0.023 0.000 2.136 93 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.242 93 G HA3 -0.248 3.707 3.960 -0.008 0.000 0.242 93 G C 0.199 175.100 174.900 0.002 0.000 0.989 93 G CA 0.289 45.382 45.100 -0.011 0.000 0.682 93 G HN 0.186 nan 8.290 nan 0.000 0.522 94 V N 1.404 121.322 119.914 0.007 0.000 2.637 94 V HA 0.310 4.425 4.120 -0.008 0.000 0.296 94 V C 0.754 176.865 176.094 0.028 0.000 1.046 94 V CA -0.297 62.016 62.300 0.021 0.000 1.066 94 V CB 1.608 33.448 31.823 0.029 0.000 0.968 94 V HN 0.493 nan 8.190 nan 0.000 0.483 95 N N 4.418 123.136 118.700 0.029 0.000 2.437 95 N HA 0.208 4.943 4.740 -0.008 0.000 0.259 95 N C -0.388 175.143 175.510 0.035 0.000 0.983 95 N CA -0.608 52.460 53.050 0.030 0.000 0.937 95 N CB 1.524 40.024 38.487 0.021 0.000 1.122 95 N HN 0.567 nan 8.380 nan 0.000 0.499 99 K N 1.125 121.550 120.400 0.043 0.000 2.097 99 K HA 0.059 4.374 4.320 -0.008 0.000 0.205 99 K C 2.154 178.784 176.600 0.049 0.000 1.050 99 K CA 0.840 57.175 56.287 0.080 0.000 0.938 99 K CB 0.286 32.865 32.500 0.132 0.000 0.718 99 K HN 0.225 nan 8.250 nan 0.000 0.442 100 I N 1.007 121.522 120.570 -0.092 0.000 2.162 100 I HA -0.256 3.909 4.170 -0.008 0.000 0.238 100 I C 2.220 178.253 176.117 -0.140 0.000 1.076 100 I CA 1.028 62.107 61.300 -0.369 0.000 1.353 100 I CB -0.335 37.429 38.000 -0.393 0.000 1.063 100 I HN 0.044 nan 8.210 nan 0.000 0.408 101 L N 1.006 122.222 121.223 -0.013 0.000 2.261 101 L HA -0.213 4.122 4.340 -0.008 0.000 0.216 101 L C 2.619 179.491 176.870 0.002 0.000 1.114 101 L CA 1.067 55.916 54.840 0.016 0.000 0.777 101 L CB -0.598 41.501 42.059 0.067 0.000 0.910 101 L HN 0.307 nan 8.230 nan 0.000 0.440 102 K N 0.305 120.715 120.400 0.017 0.000 2.098 102 K HA -0.108 4.207 4.320 -0.008 0.000 0.203 102 K C 0.402 177.029 176.600 0.046 0.000 1.051 102 K CA 0.468 56.774 56.287 0.033 0.000 0.957 102 K CB -0.180 32.347 32.500 0.045 0.000 0.738 102 K HN 0.086 nan 8.250 nan 0.000 0.447 103 D N 2.427 122.875 120.400 0.080 0.000 2.581 103 D HA -0.086 4.549 4.640 -0.008 0.000 0.238 103 D C 0.401 176.750 176.300 0.082 0.000 1.145 103 D CA 0.563 54.639 54.000 0.126 0.000 0.866 103 D CB 0.772 41.734 40.800 0.269 0.000 1.151 103 D HN 0.140 nan 8.370 nan 0.000 0.500 104 K N 2.691 123.130 120.400 0.065 0.000 2.486 104 K HA -0.085 4.230 4.320 -0.008 0.000 0.194 104 K C 1.457 178.078 176.600 0.035 0.000 1.033 104 K CA 0.492 56.800 56.287 0.034 0.000 1.004 104 K CB 0.203 32.717 32.500 0.024 0.000 0.798 104 K HN 0.439 nan 8.250 nan 0.000 0.495 105 K N 0.235 120.680 120.400 0.074 0.000 2.374 105 K HA 0.066 4.381 4.320 -0.008 0.000 0.196 105 K C 1.707 178.370 176.600 0.105 0.000 1.023 105 K CA -0.010 56.322 56.287 0.074 0.000 1.103 105 K CB 0.097 32.651 32.500 0.090 0.000 0.848 105 K HN -0.115 nan 8.250 nan 0.000 0.528 106 L N 2.477 123.778 121.223 0.130 0.000 2.043 106 L HA -0.092 4.243 4.340 -0.008 0.000 0.212 106 L C -1.014 175.898 176.870 0.069 0.000 1.075 106 L CA 1.813 56.759 54.840 0.176 0.000 0.752 106 L CB -0.729 41.376 42.059 0.077 0.000 0.891 106 L HN 0.132 nan 8.230 nan 0.000 0.432 107 P HA -0.081 nan 4.420 nan 0.000 0.221 107 P C 1.601 178.660 177.300 -0.402 0.000 1.150 107 P CA 1.597 64.449 63.100 -0.414 0.000 0.800 107 P CB -0.137 31.388 31.700 -0.292 0.000 0.787 108 S N -1.870 113.750 115.700 -0.134 0.000 2.528 108 S HA 0.074 4.539 4.470 -0.008 0.000 0.219 108 S C 0.745 175.354 174.600 0.014 0.000 0.985 108 S CA 0.006 58.163 58.200 -0.071 0.000 0.914 108 S CB -0.968 62.218 63.200 -0.023 0.000 0.776 108 S HN 0.007 nan 8.310 nan 0.000 0.526 109 L N 1.268 122.551 121.223 0.101 0.000 2.397 109 L HA 0.415 4.750 4.340 -0.008 0.000 0.271 109 L C 1.326 178.259 176.870 0.106 0.000 1.148 109 L CA -0.498 54.459 54.840 0.196 0.000 0.825 109 L CB 0.876 43.200 42.059 0.440 0.000 1.117 109 L HN 0.061 nan 8.230 nan 0.000 0.456 110 K N 0.807 121.308 120.400 0.168 0.000 2.335 110 K HA 0.125 4.440 4.320 -0.008 0.000 0.195 110 K C -0.195 176.619 176.600 0.355 0.000 1.058 110 K CA 0.564 56.934 56.287 0.139 0.000 0.988 110 K CB 0.566 33.112 32.500 0.077 0.000 0.880 110 K HN 0.492 nan 8.250 nan 0.000 0.513 111 Q N -0.214 119.844 119.800 0.430 0.000 2.375 111 Q HA 0.503 4.838 4.340 -0.008 0.000 0.271 111 Q C -1.517 174.783 176.000 0.498 0.000 1.074 111 Q CA -0.379 55.706 55.803 0.470 0.000 0.808 111 Q CB 2.923 31.803 28.738 0.236 0.000 1.327 111 Q HN 0.171 nan 8.270 nan 0.000 0.441 112 I N 0.273 121.037 120.570 0.324 0.000 2.619 112 I HA 0.598 4.763 4.170 -0.008 0.000 0.292 112 I C -1.296 174.888 176.117 0.112 0.000 1.100 112 I CA -0.346 61.031 61.300 0.129 0.000 1.043 112 I CB 2.181 39.948 38.000 -0.389 0.000 1.239 112 I HN 0.495 nan 8.210 nan 0.000 0.420 113 T N 7.756 122.358 114.554 0.081 0.000 2.786 113 T HA 0.504 4.849 4.350 -0.008 0.000 0.283 113 T C -0.346 174.268 174.700 -0.144 0.000 0.992 113 T CA -0.351 61.685 62.100 -0.107 0.000 0.954 113 T CB 1.001 69.790 68.868 -0.133 0.000 0.934 113 T HN 0.215 nan 8.240 nan 0.000 0.440 114 I N 3.870 124.265 120.570 -0.293 0.000 2.301 114 I HA 0.414 4.579 4.170 -0.008 0.000 0.292 114 I C 1.023 176.901 176.117 -0.398 0.000 1.046 114 I CA -0.268 60.809 61.300 -0.372 0.000 1.282 114 I CB 0.346 37.894 38.000 -0.753 0.000 1.409 114 I HN 0.682 nan 8.210 nan 0.000 0.484 118 G N 0.036 108.696 108.800 -0.233 0.000 2.495 118 G HA2 0.452 4.407 3.960 -0.008 0.000 0.294 118 G HA3 0.452 4.407 3.960 -0.008 0.000 0.294 118 G C -1.798 172.764 174.900 -0.563 0.000 1.397 118 G CA -0.502 44.479 45.100 -0.199 0.000 0.790 118 G HN 0.105 nan 8.290 nan 0.000 0.486 119 Y N -0.568 119.705 120.300 -0.045 0.000 2.738 119 Y HA 0.356 4.901 4.550 -0.008 0.000 0.249 119 Y C 1.219 177.107 175.900 -0.019 0.000 1.153 119 Y CA -0.347 57.726 58.100 -0.045 0.000 1.165 119 Y CB 1.442 39.864 38.460 -0.063 0.000 1.235 119 Y HN 0.364 nan 8.280 nan 0.000 0.559 120 E N -0.052 120.200 120.200 0.085 0.000 2.558 120 E HA 0.251 4.596 4.350 -0.008 0.000 0.205 120 E C 1.394 178.037 176.600 0.071 0.000 1.006 120 E CA 0.414 56.858 56.400 0.073 0.000 0.961 120 E CB 0.706 30.442 29.700 0.059 0.000 1.044 120 E HN 0.496 nan 8.360 nan 0.000 0.465 121 G N 2.063 110.905 108.800 0.070 0.000 2.148 121 G HA2 -0.309 3.646 3.960 -0.008 0.000 0.254 121 G HA3 -0.309 3.646 3.960 -0.008 0.000 0.254 121 G C -0.032 174.950 174.900 0.136 0.000 0.981 121 G CA 0.455 45.615 45.100 0.099 0.000 0.670 121 G HN 0.285 nan 8.290 nan 0.000 0.528 122 E N 1.348 121.635 120.200 0.146 0.000 2.392 122 E HA 0.463 4.808 4.350 -0.008 0.000 0.259 122 E C 0.784 177.525 176.600 0.236 0.000 1.108 122 E CA 0.145 56.636 56.400 0.152 0.000 0.916 122 E CB 0.644 30.420 29.700 0.126 0.000 0.989 122 E HN 0.584 nan 8.360 nan 0.000 0.432 123 D N 0.105 120.570 120.400 0.110 0.000 2.440 123 D HA 0.064 4.699 4.640 -0.008 0.000 0.269 123 D C 0.243 176.362 176.300 -0.302 0.000 1.249 123 D CA -0.730 53.300 54.000 0.051 0.000 1.055 123 D CB 0.105 40.901 40.800 -0.006 0.000 1.104 123 D HN 0.543 nan 8.370 nan 0.000 0.561 124 C N -1.606 117.305 119.300 -0.648 0.000 2.353 124 C HA 0.445 4.900 4.460 -0.008 0.000 0.338 124 C C 1.946 176.683 174.990 -0.422 0.000 1.343 124 C CA -0.705 57.674 59.018 -1.064 0.000 1.760 124 C CB -1.633 25.128 27.740 -1.630 0.000 2.111 124 C HN 0.455 nan 8.230 nan 0.000 0.576 125 S N 1.902 117.448 115.700 -0.256 0.000 2.370 125 S HA -0.177 4.288 4.470 -0.008 0.000 0.226 125 S C 1.486 176.015 174.600 -0.119 0.000 1.033 125 S CA 2.316 60.429 58.200 -0.146 0.000 1.011 125 S CB -0.265 62.876 63.200 -0.098 0.000 0.852 125 S HN 0.734 nan 8.310 nan 0.000 0.457 126 D N 0.907 121.232 120.400 -0.125 0.000 2.144 126 D HA -0.063 4.572 4.640 -0.008 0.000 0.199 126 D C 1.820 178.067 176.300 -0.088 0.000 0.984 126 D CA 0.819 54.768 54.000 -0.086 0.000 0.834 126 D CB -0.133 40.627 40.800 -0.067 0.000 0.955 126 D HN 0.302 nan 8.370 nan 0.000 0.465 127 I N 0.787 121.282 120.570 -0.125 0.000 2.202 127 I HA -0.133 4.032 4.170 -0.008 0.000 0.242 127 I C 2.441 178.564 176.117 0.010 0.000 1.091 127 I CA 0.833 62.075 61.300 -0.097 0.000 1.368 127 I CB -1.507 36.357 38.000 -0.228 0.000 1.058 127 I HN -0.076 nan 8.210 nan 0.000 0.410 128 A N 0.993 123.851 122.820 0.063 0.000 1.877 128 A HA -0.236 4.079 4.320 -0.008 0.000 0.216 128 A C 2.007 179.534 177.584 -0.095 0.000 1.186 128 A CA 2.254 54.270 52.037 -0.037 0.000 0.620 128 A CB -0.839 18.075 19.000 -0.143 0.000 0.822 128 A HN 0.370 nan 8.150 nan 0.000 0.443 129 D N -0.473 119.878 120.400 -0.081 0.000 2.097 129 D HA -0.018 4.617 4.640 -0.008 0.000 0.195 129 D C 2.110 178.374 176.300 -0.061 0.000 0.989 129 D CA 1.464 55.422 54.000 -0.069 0.000 0.827 129 D CB -0.593 40.173 40.800 -0.055 0.000 0.966 129 D HN 0.412 nan 8.370 nan 0.000 0.456 130 G N 0.547 109.309 108.800 -0.063 0.000 2.440 130 G HA2 -0.243 3.712 3.960 -0.008 0.000 0.218 130 G HA3 -0.243 3.712 3.960 -0.008 0.000 0.218 130 G C 1.697 176.551 174.900 -0.077 0.000 1.154 130 G CA 0.522 45.595 45.100 -0.045 0.000 0.767 130 G HN 0.256 nan 8.290 nan 0.000 0.552 131 I N 0.252 120.690 120.570 -0.219 0.000 2.202 131 I HA -0.148 4.017 4.170 -0.008 0.000 0.242 131 I C 2.786 178.806 176.117 -0.162 0.000 1.091 131 I CA 0.500 61.540 61.300 -0.433 0.000 1.368 131 I CB -0.259 37.371 38.000 -0.618 0.000 1.058 131 I HN 0.021 nan 8.210 nan 0.000 0.410 132 V N 0.715 120.560 119.914 -0.115 0.000 2.469 132 V HA -0.283 3.831 4.120 -0.008 0.000 0.251 132 V C 2.043 178.134 176.094 -0.006 0.000 1.064 132 V CA 1.881 64.148 62.300 -0.055 0.000 1.066 132 V CB -0.701 31.083 31.823 -0.066 0.000 0.667 132 V HN 0.464 nan 8.190 nan 0.000 0.461 133 E N -0.086 120.116 120.200 0.002 0.000 2.481 133 E HA 0.014 4.358 4.350 -0.008 0.000 0.195 133 E C 0.457 177.100 176.600 0.071 0.000 1.047 133 E CA 0.158 56.575 56.400 0.029 0.000 0.867 133 E CB 0.057 29.769 29.700 0.019 0.000 0.858 133 E HN 0.581 nan 8.360 nan 0.000 0.513 134 N N 0.773 119.546 118.700 0.121 0.000 2.588 134 N HA 0.030 4.765 4.740 -0.008 0.000 0.298 134 N C 0.448 176.141 175.510 0.306 0.000 1.718 134 N CA 0.007 53.183 53.050 0.210 0.000 0.888 134 N CB 0.819 39.487 38.487 0.302 0.000 1.389 134 N HN 0.022 nan 8.380 nan 0.000 0.491 135 K N 1.760 122.279 120.400 0.198 0.000 2.127 135 K HA -0.205 4.110 4.320 -0.008 0.000 0.208 135 K C 1.837 178.576 176.600 0.232 0.000 1.047 135 K CA 1.600 58.013 56.287 0.210 0.000 0.927 135 K CB 0.300 32.869 32.500 0.115 0.000 0.716 135 K HN 0.232 nan 8.250 nan 0.000 0.450 136 E N 1.309 121.607 120.200 0.163 0.000 2.160 136 E HA -0.246 4.099 4.350 -0.008 0.000 0.195 136 E C 1.221 177.893 176.600 0.121 0.000 0.991 136 E CA 1.549 58.020 56.400 0.120 0.000 0.810 136 E CB -0.197 29.546 29.700 0.071 0.000 0.742 136 E HN 0.380 nan 8.360 nan 0.000 0.466 137 K N -0.688 119.783 120.400 0.118 0.000 2.366 137 K HA 0.054 4.369 4.320 -0.008 0.000 0.198 137 K C 0.998 177.532 176.600 -0.109 0.000 1.044 137 K CA 0.702 56.955 56.287 -0.057 0.000 0.973 137 K CB 0.037 32.389 32.500 -0.246 0.000 0.767 137 K HN 0.148 nan 8.250 nan 0.000 0.475 138 F N -0.830 119.278 119.950 0.263 0.000 2.706 138 F HA 0.280 4.803 4.527 -0.008 0.000 0.313 138 F C 1.738 177.673 175.800 0.226 0.000 1.096 138 F CA -0.402 57.804 58.000 0.344 0.000 1.219 138 F CB 0.219 39.374 39.000 0.258 0.000 1.051 138 F HN -0.136 nan 8.300 nan 0.000 0.568 139 A N 0.422 123.431 122.820 0.315 0.000 2.070 139 A HA -0.210 4.105 4.320 -0.008 0.000 0.220 139 A C 2.072 179.753 177.584 0.162 0.000 1.159 139 A CA 1.984 54.146 52.037 0.209 0.000 0.656 139 A CB -1.096 17.998 19.000 0.156 0.000 0.800 139 A HN 0.606 nan 8.150 nan 0.000 0.453 140 H N -2.879 116.206 119.070 0.026 0.000 2.544 140 H HA 0.151 4.702 4.556 -0.008 0.000 0.269 140 H C -0.133 175.149 175.328 -0.078 0.000 0.970 140 H CA -0.295 55.705 56.048 -0.081 0.000 1.219 140 H CB -0.579 29.055 29.762 -0.213 0.000 1.421 140 H HN 0.322 nan 8.280 nan 0.000 0.555 141 F N 2.655 122.383 119.950 -0.371 0.000 2.607 141 F HA 0.039 4.561 4.527 -0.008 0.000 0.374 141 F C 1.428 177.222 175.800 -0.010 0.000 1.104 141 F CA 0.554 58.440 58.000 -0.190 0.000 1.296 141 F CB 0.871 39.809 39.000 -0.102 0.000 1.085 141 F HN 0.195 nan 8.300 nan 0.000 0.584 142 E N 1.117 121.452 120.200 0.225 0.000 2.473 142 E HA 0.229 4.574 4.350 -0.008 0.000 0.204 142 E C 0.655 177.349 176.600 0.157 0.000 0.994 142 E CA 0.007 56.492 56.400 0.143 0.000 0.945 142 E CB 0.797 30.541 29.700 0.073 0.000 0.990 142 E HN 0.681 nan 8.360 nan 0.000 0.493 143 G N 1.438 110.390 108.800 0.254 0.000 2.701 143 G HA2 0.540 4.495 3.960 -0.008 0.000 0.300 143 G HA3 0.540 4.495 3.960 -0.008 0.000 0.300 143 G C -1.901 173.308 174.900 0.516 0.000 1.410 143 G CA -0.529 44.764 45.100 0.322 0.000 1.014 143 G HN -0.016 nan 8.290 nan 0.000 0.509 144 L N 2.293 123.821 121.223 0.508 0.000 2.439 144 L HA 0.795 5.130 4.340 -0.008 0.000 0.270 144 L C -2.015 174.908 176.870 0.089 0.000 0.972 144 L CA -1.151 53.853 54.840 0.273 0.000 0.836 144 L CB 1.771 43.941 42.059 0.185 0.000 1.255 144 L HN 0.417 nan 8.230 nan 0.000 0.404 145 F N 6.193 125.885 119.950 -0.430 0.000 2.366 145 F HA 0.364 4.885 4.527 -0.009 0.000 0.366 145 F C -1.462 174.224 175.800 -0.190 0.000 1.096 145 F CA -1.505 56.140 58.000 -0.593 0.000 1.060 145 F CB 0.694 38.983 39.000 -1.186 0.000 1.282 145 F HN 0.599 nan 8.300 nan 0.000 0.450 146 W N 6.999 128.346 121.300 0.080 0.000 2.316 146 W HA 0.491 5.146 4.660 -0.008 0.000 0.308 146 W C 0.410 176.929 176.519 0.001 0.000 1.106 146 W CA 0.090 57.426 57.345 -0.015 0.000 1.262 146 W CB 1.267 30.725 29.460 -0.003 0.000 1.233 146 W HN 0.892 nan 8.180 nan 0.000 0.447 147 G N 4.325 112.977 108.800 -0.247 0.000 2.167 147 G HA2 -0.290 3.665 3.960 -0.008 0.000 0.194 147 G HA3 -0.290 3.665 3.960 -0.008 0.000 0.194 147 G C -0.237 174.452 174.900 -0.352 0.000 1.027 147 G CA -0.155 44.879 45.100 -0.110 0.000 0.717 147 G HN 0.546 nan 8.290 nan 0.000 0.501 148 D N 1.129 121.089 120.400 -0.734 0.000 2.600 148 D HA 0.301 4.936 4.640 -0.008 0.000 0.226 148 D C 0.754 176.801 176.300 -0.421 0.000 1.119 148 D CA -0.255 53.263 54.000 -0.803 0.000 1.051 148 D CB -0.285 39.782 40.800 -1.221 0.000 1.106 148 D HN 0.235 nan 8.370 nan 0.000 0.491 149 I N 2.247 122.635 120.570 -0.302 0.000 2.355 149 I HA 0.275 4.440 4.170 -0.008 0.000 0.288 149 I C 0.478 176.515 176.117 -0.133 0.000 0.999 149 I CA -0.886 60.255 61.300 -0.264 0.000 1.163 149 I CB 0.984 38.782 38.000 -0.336 0.000 1.316 149 I HN 0.059 nan 8.210 nan 0.000 0.454 150 D N 3.580 123.925 120.400 -0.091 0.000 2.358 150 D HA 0.105 4.740 4.640 -0.008 0.000 0.244 150 D C 0.989 177.313 176.300 0.040 0.000 1.163 150 D CA -0.218 53.784 54.000 0.003 0.000 0.945 150 D CB 1.007 41.817 40.800 0.016 0.000 1.152 150 D HN 0.394 nan 8.370 nan 0.000 0.451 151 F N 0.924 120.847 119.950 -0.045 0.000 2.087 151 F HA -0.236 4.286 4.527 -0.009 0.000 0.299 151 F C 2.007 177.784 175.800 -0.039 0.000 1.100 151 F CA 1.760 59.739 58.000 -0.035 0.000 1.226 151 F CB 0.060 39.047 39.000 -0.022 0.000 0.983 151 F HN 0.451 nan 8.300 nan 0.000 0.479 152 E N -0.309 119.941 120.200 0.084 0.000 2.153 152 E HA -0.228 4.117 4.350 -0.008 0.000 0.194 152 E C 2.106 178.649 176.600 -0.094 0.000 0.988 152 E CA 1.503 57.894 56.400 -0.016 0.000 0.811 152 E CB -0.152 29.570 29.700 0.038 0.000 0.746 152 E HN 0.621 nan 8.360 nan 0.000 0.466 153 E N 0.149 120.298 120.200 -0.085 0.000 2.046 153 E HA -0.117 4.228 4.350 -0.008 0.000 0.190 153 E C 0.956 177.462 176.600 -0.158 0.000 0.982 153 E CA 0.659 57.004 56.400 -0.091 0.000 0.800 153 E CB 0.177 29.808 29.700 -0.114 0.000 0.756 153 E HN 0.153 nan 8.360 nan 0.000 0.449 154 Q N 0.152 119.827 119.800 -0.207 0.000 2.616 154 Q HA 0.110 4.445 4.340 -0.008 0.000 0.254 154 Q C -1.645 174.239 176.000 -0.194 0.000 0.975 154 Q CA -0.453 55.210 55.803 -0.234 0.000 0.976 154 Q CB 0.906 29.533 28.738 -0.186 0.000 1.594 154 Q HN -0.105 nan 8.270 nan 0.000 0.425 155 E N 2.888 122.962 120.200 -0.211 0.000 2.437 155 E HA -0.001 4.344 4.350 -0.008 0.000 0.263 155 E C 0.758 177.399 176.600 0.069 0.000 1.030 155 E CA 0.349 56.688 56.400 -0.102 0.000 0.934 155 E CB 0.950 30.640 29.700 -0.016 0.000 0.943 155 E HN 0.629 nan 8.360 nan 0.000 0.444 156 I N 2.334 122.931 120.570 0.045 0.000 2.315 156 I HA -0.327 3.838 4.170 -0.008 0.000 0.251 156 I C 2.078 178.191 176.117 -0.006 0.000 1.125 156 I CA 1.766 63.079 61.300 0.022 0.000 1.392 156 I CB -0.006 38.004 38.000 0.016 0.000 1.065 156 I HN 0.477 nan 8.210 nan 0.000 0.424 157 S N -1.328 114.312 115.700 -0.100 0.000 2.603 157 S HA -0.133 4.332 4.470 -0.008 0.000 0.229 157 S C 1.022 175.425 174.600 -0.327 0.000 0.972 157 S CA 0.174 58.237 58.200 -0.228 0.000 0.935 157 S CB -0.684 62.244 63.200 -0.454 0.000 0.769 157 S HN 0.654 nan 8.310 nan 0.000 0.536 158 W N 1.243 122.521 121.300 -0.036 0.000 3.127 158 W HA 0.514 5.170 4.660 -0.007 0.000 0.344 158 W C -0.038 176.482 176.519 0.002 0.000 1.151 158 W CA -0.988 56.347 57.345 -0.016 0.000 1.765 158 W CB 0.059 29.482 29.460 -0.061 0.000 1.085 158 W HN 0.114 nan 8.180 nan 0.000 0.596 159 I N 2.557 123.223 120.570 0.160 0.000 2.517 159 I HA 0.000 4.165 4.170 -0.008 0.000 0.285 159 I C 0.302 176.567 176.117 0.247 0.000 1.106 159 I CA 0.309 61.712 61.300 0.171 0.000 1.402 159 I CB 0.516 38.595 38.000 0.132 0.000 1.399 159 I HN -0.198 nan 8.210 nan 0.000 0.535 160 E N 7.487 127.905 120.200 0.365 0.000 2.035 160 E HA 0.238 4.583 4.350 -0.008 0.000 0.271 160 E C -0.246 176.527 176.600 0.288 0.000 0.953 160 E CA -0.447 56.128 56.400 0.292 0.000 0.777 160 E CB 0.936 30.792 29.700 0.261 0.000 1.104 160 E HN 0.433 nan 8.360 nan 0.000 0.408 161 Q N 0.653 120.567 119.800 0.189 0.000 2.162 161 Q HA 0.592 4.927 4.340 -0.008 0.000 0.197 161 Q C 0.654 176.654 176.000 -0.001 0.000 1.013 161 Q CA -0.794 55.076 55.803 0.112 0.000 1.040 161 Q CB 1.309 30.115 28.738 0.113 0.000 1.114 161 Q HN 0.376 nan 8.270 nan 0.000 0.547 162 V N -3.119 116.750 119.914 -0.076 0.000 3.112 162 V HA 0.407 4.522 4.120 -0.008 0.000 0.310 162 V C -0.947 175.057 176.094 -0.150 0.000 1.364 162 V CA -1.207 61.029 62.300 -0.107 0.000 1.058 162 V CB 1.624 33.368 31.823 -0.132 0.000 1.079 162 V HN 0.629 nan 8.190 nan 0.000 0.463 163 D N 0.299 120.616 120.400 -0.139 0.000 2.358 163 D HA 0.265 4.900 4.640 -0.008 0.000 0.258 163 D C 0.613 176.776 176.300 -0.229 0.000 1.223 163 D CA 0.239 54.149 54.000 -0.150 0.000 0.886 163 D CB 0.625 41.360 40.800 -0.109 0.000 1.120 163 D HN 0.615 nan 8.370 nan 0.000 0.482 164 L N 3.172 124.221 121.223 -0.289 0.000 2.607 164 L HA 0.045 4.380 4.340 -0.008 0.000 0.228 164 L C 2.110 178.808 176.870 -0.286 0.000 1.123 164 L CA -0.168 54.423 54.840 -0.415 0.000 0.890 164 L CB -0.169 41.522 42.059 -0.614 0.000 1.103 164 L HN 0.387 nan 8.230 nan 0.000 0.468 165 S N 1.435 117.022 115.700 -0.188 0.000 2.383 165 S HA -0.076 4.389 4.470 -0.008 0.000 0.229 165 S C -0.451 174.075 174.600 -0.123 0.000 1.030 165 S CA 1.381 59.503 58.200 -0.131 0.000 1.002 165 S CB -0.429 62.717 63.200 -0.090 0.000 0.829 165 S HN 0.220 nan 8.310 nan 0.000 0.467 166 P HA 0.034 nan 4.420 nan 0.000 0.221 166 P C 1.475 178.699 177.300 -0.127 0.000 1.150 166 P CA 0.570 63.603 63.100 -0.111 0.000 0.800 166 P CB -0.006 31.630 31.700 -0.107 0.000 0.787 167 V N -0.447 119.350 119.914 -0.196 0.000 2.379 167 V HA -0.183 3.932 4.120 -0.008 0.000 0.245 167 V C 2.327 178.333 176.094 -0.146 0.000 1.044 167 V CA 1.535 63.705 62.300 -0.216 0.000 1.036 167 V CB -1.155 30.434 31.823 -0.390 0.000 0.664 167 V HN 0.070 nan 8.190 nan 0.000 0.453 168 L N -0.188 120.947 121.223 -0.146 0.000 2.141 168 L HA -0.150 4.185 4.340 -0.008 0.000 0.209 168 L C 2.223 179.071 176.870 -0.036 0.000 1.094 168 L CA 1.267 56.060 54.840 -0.079 0.000 0.763 168 L CB -0.726 41.285 42.059 -0.081 0.000 0.908 168 L HN 0.336 nan 8.230 nan 0.000 0.437 169 D N 0.522 120.895 120.400 -0.045 0.000 2.219 169 D HA -0.002 4.633 4.640 -0.008 0.000 0.205 169 D C 1.207 177.509 176.300 0.003 0.000 0.970 169 D CA 0.846 54.835 54.000 -0.018 0.000 0.851 169 D CB -0.001 40.783 40.800 -0.026 0.000 0.943 169 D HN 0.300 nan 8.370 nan 0.000 0.488 173 L N 0.630 121.899 121.223 0.077 0.000 2.592 173 L HA 0.297 4.632 4.340 -0.008 0.000 0.227 173 L C 0.940 177.858 176.870 0.079 0.000 1.127 173 L CA 0.252 55.135 54.840 0.072 0.000 0.884 173 L CB -0.414 41.689 42.059 0.074 0.000 1.065 173 L HN 0.125 nan 8.230 nan 0.000 0.457 174 L N 1.109 122.388 121.223 0.093 0.000 2.499 174 L HA -0.051 4.284 4.340 -0.008 0.000 0.273 174 L C 1.025 177.938 176.870 0.071 0.000 1.195 174 L CA 0.271 55.172 54.840 0.102 0.000 0.882 174 L CB 0.312 42.434 42.059 0.104 0.000 1.133 174 L HN 0.394 nan 8.230 nan 0.000 0.483 175 N N 1.335 120.074 118.700 0.064 0.000 2.168 175 N HA 0.008 4.743 4.740 -0.008 0.000 0.216 175 N C -0.085 175.442 175.510 0.028 0.000 1.259 175 N CA -0.342 52.730 53.050 0.036 0.000 0.902 175 N CB 0.355 38.853 38.487 0.018 0.000 1.079 175 N HN 0.569 nan 8.380 nan 0.000 0.507 176 N N 0.256 118.991 118.700 0.059 0.000 2.491 176 N HA 0.334 5.069 4.740 -0.008 0.000 0.274 176 N C -1.811 173.810 175.510 0.184 0.000 1.023 176 N CA -0.513 52.582 53.050 0.075 0.000 0.902 176 N CB 1.185 39.674 38.487 0.004 0.000 1.267 176 N HN 0.011 nan 8.380 nan 0.000 0.503 177 L N 3.349 124.645 121.223 0.122 0.000 2.333 177 L HA 0.510 4.845 4.340 -0.008 0.000 0.280 177 L C -1.067 175.846 176.870 0.073 0.000 1.004 177 L CA -0.622 54.289 54.840 0.118 0.000 0.820 177 L CB 1.448 43.544 42.059 0.061 0.000 1.247 177 L HN 0.546 nan 8.230 nan 0.000 0.416 178 K N 5.644 126.079 120.400 0.058 0.000 2.507 178 K HA 0.637 4.952 4.320 -0.008 0.000 0.251 178 K C -1.704 174.967 176.600 0.118 0.000 0.943 178 K CA -0.498 55.761 56.287 -0.046 0.000 0.794 178 K CB 1.837 34.122 32.500 -0.360 0.000 1.188 178 K HN 0.537 nan 8.250 nan 0.000 0.428 179 I N 3.303 123.948 120.570 0.124 0.000 2.533 179 I HA 0.362 4.527 4.170 -0.008 0.000 0.290 179 I C -0.894 175.337 176.117 0.189 0.000 1.056 179 I CA -0.863 60.575 61.300 0.229 0.000 1.057 179 I CB 2.219 40.304 38.000 0.142 0.000 1.240 179 I HN 0.466 nan 8.210 nan 0.000 0.423 180 K N 4.640 125.193 120.400 0.255 0.000 2.376 180 K HA 0.753 5.068 4.320 -0.008 0.000 0.257 180 K C -0.518 176.171 176.600 0.148 0.000 0.939 180 K CA -0.311 56.066 56.287 0.150 0.000 0.809 180 K CB 1.872 34.478 32.500 0.177 0.000 1.121 180 K HN 0.914 nan 8.250 nan 0.000 0.425 181 G N 1.832 110.692 108.800 0.100 0.000 3.067 181 G HA2 -0.155 3.800 3.960 -0.008 0.000 0.686 181 G HA3 -0.155 3.800 3.960 -0.008 0.000 0.686 181 G C 0.017 174.995 174.900 0.130 0.000 1.119 181 G CA -0.175 44.996 45.100 0.119 0.000 0.790 181 G HN 0.675 nan 8.290 nan 0.000 0.605 182 T N -1.560 113.057 114.554 0.105 0.000 3.058 182 T HA 0.246 4.591 4.350 -0.008 0.000 0.278 182 T C 0.527 175.275 174.700 0.079 0.000 0.974 182 T CA 0.212 62.369 62.100 0.095 0.000 0.893 182 T CB 0.016 68.944 68.868 0.101 0.000 1.138 182 T HN 0.657 nan 8.240 nan 0.000 0.529 183 N N 3.097 121.843 118.700 0.077 0.000 2.414 183 N HA 0.134 4.869 4.740 -0.008 0.000 0.268 183 N C -0.327 175.214 175.510 0.052 0.000 1.286 183 N CA -0.005 53.078 53.050 0.055 0.000 0.896 183 N CB -0.117 38.397 38.487 0.045 0.000 1.093 183 N HN 0.419 nan 8.380 nan 0.000 0.480 184 N N -0.088 118.631 118.700 0.031 0.000 2.747 184 N HA -0.206 4.529 4.740 -0.008 0.000 0.249 184 N C -1.017 174.494 175.510 0.002 0.000 1.107 184 N CA -0.058 53.001 53.050 0.014 0.000 0.707 184 N CB -0.712 37.784 38.487 0.014 0.000 1.054 184 N HN 0.368 nan 8.380 nan 0.000 0.555 185 L N -0.019 121.210 121.223 0.010 0.000 2.357 185 L HA 0.735 5.070 4.340 -0.008 0.000 0.273 185 L C 0.108 176.961 176.870 -0.030 0.000 1.080 185 L CA 0.116 54.947 54.840 -0.015 0.000 0.803 185 L CB 1.849 43.916 42.059 0.013 0.000 1.174 185 L HN 0.028 nan 8.230 nan 0.000 0.443 186 S N 3.176 118.835 115.700 -0.068 0.000 2.550 186 S HA 0.590 5.055 4.470 -0.008 0.000 0.270 186 S C -0.067 174.477 174.600 -0.094 0.000 1.145 186 S CA -0.296 57.867 58.200 -0.061 0.000 0.852 186 S CB 1.036 64.202 63.200 -0.057 0.000 1.119 186 S HN 0.751 nan 8.310 nan 0.000 0.465 187 I N 0.696 121.225 120.570 -0.069 0.000 4.310 187 I HA 0.672 4.837 4.170 -0.008 0.000 0.328 187 I C 0.727 176.810 176.117 -0.057 0.000 1.406 187 I CA -0.091 61.160 61.300 -0.081 0.000 1.174 187 I CB 0.108 38.073 38.000 -0.058 0.000 1.279 187 I HN 0.956 nan 8.210 nan 0.000 0.471 188 G N 2.556 111.329 108.800 -0.045 0.000 2.782 188 G HA2 -0.197 3.758 3.960 -0.008 0.000 0.228 188 G HA3 -0.197 3.758 3.960 -0.008 0.000 0.228 188 G C -0.656 174.235 174.900 -0.014 0.000 1.372 188 G CA -0.420 44.660 45.100 -0.033 0.000 0.862 188 G HN 0.412 nan 8.290 nan 0.000 0.547 189 K N 0.921 121.314 120.400 -0.011 0.000 2.687 189 K HA 0.438 4.753 4.320 -0.008 0.000 0.197 189 K C -0.253 176.345 176.600 -0.002 0.000 1.049 189 K CA -0.417 55.869 56.287 -0.002 0.000 1.030 189 K CB 1.376 33.873 32.500 -0.004 0.000 1.261 189 K HN 0.545 nan 8.250 nan 0.000 0.565 190 K N 1.239 121.641 120.400 0.002 0.000 2.480 190 K HA 0.467 4.782 4.320 -0.008 0.000 0.258 190 K C -2.871 173.737 176.600 0.013 0.000 0.990 190 K CA -2.218 54.071 56.287 0.003 0.000 0.857 190 K CB 2.190 34.688 32.500 -0.003 0.000 1.384 190 K HN 0.111 nan 8.250 nan 0.000 0.446 191 P HA 0.201 nan 4.420 nan 0.000 0.281 191 P C -1.126 176.189 177.300 0.025 0.000 1.252 191 P CA -0.344 62.769 63.100 0.021 0.000 0.778 191 P CB 0.594 32.304 31.700 0.017 0.000 0.895 192 R N 4.371 124.893 120.500 0.036 0.000 2.644 192 R HA 0.219 4.554 4.340 -0.008 0.000 0.271 192 R C -1.765 174.561 176.300 0.043 0.000 1.687 192 R CA -1.403 54.718 56.100 0.035 0.000 1.655 192 R CB 1.323 31.642 30.300 0.033 0.000 1.285 192 R HN 0.392 nan 8.270 nan 0.000 0.643 193 P HA -0.168 nan 4.420 nan 0.000 0.234 193 P C 0.166 177.489 177.300 0.039 0.000 1.167 193 P CA 1.083 64.209 63.100 0.043 0.000 0.763 193 P CB 0.188 31.909 31.700 0.036 0.000 0.835 194 N N -0.398 118.324 118.700 0.036 0.000 2.270 194 N HA -0.065 4.669 4.740 -0.008 0.000 0.181 194 N C 0.416 175.946 175.510 0.033 0.000 1.016 194 N CA 0.192 53.262 53.050 0.035 0.000 0.870 194 N CB -0.895 37.615 38.487 0.037 0.000 0.979 194 N HN -0.035 nan 8.380 nan 0.000 0.431 195 L N 1.343 122.586 121.223 0.033 0.000 2.462 195 L HA 0.115 4.450 4.340 -0.008 0.000 0.272 195 L C 1.229 178.108 176.870 0.015 0.000 1.166 195 L CA 0.517 55.373 54.840 0.026 0.000 0.880 195 L CB 0.891 42.965 42.059 0.024 0.000 1.142 195 L HN 0.171 nan 8.230 nan 0.000 0.473 196 K N 0.597 120.999 120.400 0.003 0.000 2.365 196 K HA 0.215 4.530 4.320 -0.008 0.000 0.195 196 K C 0.254 176.831 176.600 -0.039 0.000 1.079 196 K CA 0.188 56.469 56.287 -0.010 0.000 0.979 196 K CB 0.882 33.377 32.500 -0.009 0.000 0.929 196 K HN 0.507 nan 8.250 nan 0.000 0.523 197 S N 0.945 116.621 115.700 -0.041 0.000 2.571 197 S HA 0.526 4.991 4.470 -0.008 0.000 0.284 197 S C -1.953 172.616 174.600 -0.052 0.000 1.128 197 S CA -0.747 57.411 58.200 -0.071 0.000 0.970 197 S CB 0.949 64.096 63.200 -0.088 0.000 1.039 197 S HN 0.120 nan 8.310 nan 0.000 0.485 198 L N 4.530 125.705 121.223 -0.079 0.000 2.441 198 L HA 0.690 5.025 4.340 -0.008 0.000 0.270 198 L C -0.924 175.913 176.870 -0.056 0.000 0.973 198 L CA -0.008 54.802 54.840 -0.051 0.000 0.842 198 L CB 1.645 43.673 42.059 -0.051 0.000 1.239 198 L HN 0.804 nan 8.230 nan 0.000 0.406 199 E N 5.480 125.658 120.200 -0.037 0.000 2.246 199 E HA 0.596 4.941 4.350 -0.008 0.000 0.266 199 E C -1.681 174.921 176.600 0.004 0.000 0.880 199 E CA -0.585 55.802 56.400 -0.021 0.000 0.762 199 E CB 1.581 31.243 29.700 -0.064 0.000 1.180 199 E HN 0.691 nan 8.360 nan 0.000 0.416 200 I N 5.841 126.444 120.570 0.055 0.000 2.418 200 I HA 0.365 4.530 4.170 -0.008 0.000 0.287 200 I C -0.444 175.692 176.117 0.031 0.000 1.008 200 I CA -0.832 60.500 61.300 0.053 0.000 1.104 200 I CB 1.564 39.616 38.000 0.086 0.000 1.264 200 I HN 0.507 nan 8.210 nan 0.000 0.438 201 I N 5.092 125.583 120.570 -0.130 0.000 2.336 201 I HA 0.401 4.566 4.170 -0.008 0.000 0.292 201 I C 0.171 176.194 176.117 -0.158 0.000 0.991 201 I CA -0.003 61.022 61.300 -0.459 0.000 1.227 201 I CB 1.675 39.336 38.000 -0.564 0.000 1.366 201 I HN 0.499 nan 8.210 nan 0.000 0.466 202 S N 2.930 118.594 115.700 -0.061 0.000 2.556 202 S HA 0.576 5.041 4.470 -0.008 0.000 0.271 202 S C 0.499 175.160 174.600 0.103 0.000 1.135 202 S CA -0.361 57.880 58.200 0.068 0.000 0.858 202 S CB 1.729 65.015 63.200 0.142 0.000 1.114 202 S HN 0.788 nan 8.310 nan 0.000 0.468 203 G N 0.831 109.686 108.800 0.092 0.000 2.939 203 G HA2 0.493 4.448 3.960 -0.008 0.000 0.210 203 G HA3 0.493 4.448 3.960 -0.008 0.000 0.210 203 G C 0.538 175.568 174.900 0.216 0.000 1.160 203 G CA 0.164 45.332 45.100 0.113 0.000 0.770 203 G HN 1.229 nan 8.290 nan 0.000 0.543 204 G N -0.212 108.717 108.800 0.215 0.000 2.193 204 G HA2 0.398 4.353 3.960 -0.008 0.000 0.305 204 G HA3 0.398 4.353 3.960 -0.008 0.000 0.305 204 G C -1.534 173.531 174.900 0.275 0.000 1.427 204 G CA -0.731 44.534 45.100 0.275 0.000 1.137 204 G HN 0.316 nan 8.290 nan 0.000 0.576 205 L N 4.196 125.615 121.223 0.327 0.000 2.278 205 L HA 0.603 4.938 4.340 -0.008 0.000 0.287 205 L C -2.135 174.940 176.870 0.341 0.000 1.072 205 L CA -1.683 53.344 54.840 0.311 0.000 0.819 205 L CB 1.235 43.490 42.059 0.327 0.000 1.176 205 L HN 0.218 nan 8.230 nan 0.000 0.435 206 P HA 0.127 nan 4.420 nan 0.000 0.272 206 P C -0.335 177.019 177.300 0.091 0.000 1.223 206 P CA -0.195 62.978 63.100 0.122 0.000 0.784 206 P CB 0.660 32.405 31.700 0.074 0.000 0.923 207 D N 0.030 120.441 120.400 0.018 0.000 2.219 207 D HA -0.123 4.512 4.640 -0.008 0.000 0.205 207 D C 1.766 178.061 176.300 -0.007 0.000 0.970 207 D CA 1.422 55.405 54.000 -0.027 0.000 0.851 207 D CB -0.369 40.386 40.800 -0.077 0.000 0.943 207 D HN 0.364 nan 8.370 nan 0.000 0.488 208 S N -0.238 115.465 115.700 0.005 0.000 2.382 208 S HA -0.134 4.330 4.470 -0.008 0.000 0.228 208 S C 2.239 176.852 174.600 0.022 0.000 1.027 208 S CA 0.874 59.078 58.200 0.006 0.000 0.991 208 S CB -0.692 62.510 63.200 0.003 0.000 0.823 208 S HN 0.099 nan 8.310 nan 0.000 0.469 209 V N 1.850 121.792 119.914 0.046 0.000 2.307 209 V HA -0.124 3.991 4.120 -0.008 0.000 0.245 209 V C 2.661 178.802 176.094 0.078 0.000 1.045 209 V CA 1.602 63.940 62.300 0.064 0.000 1.024 209 V CB -0.855 31.025 31.823 0.096 0.000 0.651 209 V HN 0.454 nan 8.190 nan 0.000 0.449 210 V N 0.012 119.978 119.914 0.087 0.000 2.407 210 V HA -0.268 3.847 4.120 -0.008 0.000 0.248 210 V C 2.396 178.526 176.094 0.060 0.000 1.055 210 V CA 2.027 64.383 62.300 0.093 0.000 1.049 210 V CB -0.738 31.098 31.823 0.022 0.000 0.662 210 V HN 0.629 nan 8.190 nan 0.000 0.455 211 E N -0.209 120.006 120.200 0.026 0.000 2.150 211 E HA -0.209 4.136 4.350 -0.008 0.000 0.193 211 E C 1.915 178.529 176.600 0.023 0.000 0.985 211 E CA 1.225 57.633 56.400 0.014 0.000 0.814 211 E CB -0.173 29.524 29.700 -0.004 0.000 0.752 211 E HN 0.607 nan 8.360 nan 0.000 0.466 212 D N 0.807 121.224 120.400 0.028 0.000 2.117 212 D HA -0.124 4.511 4.640 -0.008 0.000 0.197 212 D C 2.004 178.331 176.300 0.046 0.000 0.987 212 D CA 0.856 54.871 54.000 0.025 0.000 0.829 212 D CB -0.128 40.682 40.800 0.016 0.000 0.961 212 D HN 0.196 nan 8.370 nan 0.000 0.460 213 I N 0.746 121.362 120.570 0.075 0.000 2.179 213 I HA -0.234 3.931 4.170 -0.008 0.000 0.242 213 I C 2.421 178.608 176.117 0.116 0.000 1.088 213 I CA 0.747 62.119 61.300 0.121 0.000 1.357 213 I CB -0.271 37.831 38.000 0.169 0.000 1.051 213 I HN -0.029 nan 8.210 nan 0.000 0.409 214 L N 0.491 121.764 121.223 0.084 0.000 2.131 214 L HA -0.133 4.202 4.340 -0.008 0.000 0.210 214 L C 2.473 179.348 176.870 0.008 0.000 1.092 214 L CA 1.482 56.343 54.840 0.035 0.000 0.759 214 L CB -1.177 40.896 42.059 0.023 0.000 0.903 214 L HN 0.358 nan 8.230 nan 0.000 0.435 215 G N -1.112 107.698 108.800 0.017 0.000 2.813 215 G HA2 -0.003 3.951 3.960 -0.008 0.000 0.209 215 G HA3 -0.003 3.951 3.960 -0.008 0.000 0.209 215 G C 0.594 175.500 174.900 0.010 0.000 1.150 215 G CA -0.034 45.069 45.100 0.005 0.000 0.785 215 G HN 0.271 nan 8.290 nan 0.000 0.535 216 S N 0.441 116.158 115.700 0.029 0.000 2.651 216 S HA 0.444 4.909 4.470 -0.008 0.000 0.291 216 S C -1.055 173.571 174.600 0.044 0.000 1.141 216 S CA -0.641 57.582 58.200 0.038 0.000 1.027 216 S CB 1.675 64.909 63.200 0.058 0.000 1.043 216 S HN 0.169 nan 8.310 nan 0.000 0.530 217 D N 2.000 122.426 120.400 0.043 0.000 2.349 217 D HA 0.326 4.961 4.640 -0.008 0.000 0.232 217 D C -0.700 175.653 176.300 0.088 0.000 1.071 217 D CA -0.159 53.868 54.000 0.045 0.000 0.832 217 D CB 1.205 42.019 40.800 0.024 0.000 1.086 217 D HN 0.307 nan 8.370 nan 0.000 0.504 218 L N 4.068 125.384 121.223 0.154 0.000 2.732 218 L HA 0.205 4.540 4.340 -0.008 0.000 0.246 218 L C -1.420 175.584 176.870 0.223 0.000 1.407 218 L CA -1.303 53.657 54.840 0.201 0.000 0.861 218 L CB 1.406 43.643 42.059 0.297 0.000 1.161 218 L HN 0.098 nan 8.230 nan 0.000 0.510 219 P HA -0.147 nan 4.420 nan 0.000 0.218 219 P C 0.527 177.895 177.300 0.114 0.000 1.148 219 P CA 1.321 64.491 63.100 0.117 0.000 0.822 219 P CB 0.311 32.051 31.700 0.067 0.000 0.784 220 N N -0.525 118.229 118.700 0.091 0.000 2.270 220 N HA 0.067 4.802 4.740 -0.008 0.000 0.198 220 N C 0.612 176.156 175.510 0.056 0.000 1.117 220 N CA -0.255 52.836 53.050 0.067 0.000 0.845 220 N CB -0.243 38.273 38.487 0.048 0.000 0.980 220 N HN 0.164 nan 8.380 nan 0.000 0.486 221 L N 1.618 122.881 121.223 0.067 0.000 2.490 221 L HA -0.027 4.308 4.340 -0.008 0.000 0.274 221 L C 1.134 177.993 176.870 -0.018 0.000 1.201 221 L CA 0.935 55.770 54.840 -0.009 0.000 0.869 221 L CB 0.540 42.540 42.059 -0.099 0.000 1.123 221 L HN 0.105 nan 8.230 nan 0.000 0.484 222 E N 2.808 122.989 120.200 -0.032 0.000 2.453 222 E HA 0.117 4.462 4.350 -0.008 0.000 0.211 222 E C -0.225 176.379 176.600 0.007 0.000 0.897 222 E CA -0.040 56.363 56.400 0.005 0.000 1.063 222 E CB 0.755 30.469 29.700 0.024 0.000 1.080 222 E HN 0.478 nan 8.360 nan 0.000 0.512 223 K N 1.394 121.758 120.400 -0.060 0.000 2.482 223 K HA 0.417 4.732 4.320 -0.008 0.000 0.251 223 K C -2.044 174.467 176.600 -0.149 0.000 0.936 223 K CA -0.735 55.508 56.287 -0.075 0.000 0.791 223 K CB 1.731 34.121 32.500 -0.182 0.000 1.213 223 K HN -0.067 nan 8.250 nan 0.000 0.428 224 L N 4.660 125.813 121.223 -0.116 0.000 2.441 224 L HA 0.512 4.847 4.340 -0.008 0.000 0.270 224 L C -2.030 174.820 176.870 -0.034 0.000 0.973 224 L CA -0.490 54.261 54.840 -0.148 0.000 0.842 224 L CB 1.980 43.852 42.059 -0.312 0.000 1.239 224 L HN 0.412 nan 8.230 nan 0.000 0.406 225 V N 6.483 126.384 119.914 -0.022 0.000 2.483 225 V HA 0.561 4.675 4.120 -0.008 0.000 0.297 225 V C -0.530 175.615 176.094 0.085 0.000 1.027 225 V CA -0.423 61.909 62.300 0.054 0.000 0.855 225 V CB 1.872 33.733 31.823 0.063 0.000 0.995 225 V HN 0.627 nan 8.190 nan 0.000 0.424 226 L N 4.954 126.214 121.223 0.061 0.000 2.381 226 L HA 0.566 4.901 4.340 -0.008 0.000 0.274 226 L C -1.290 175.624 176.870 0.073 0.000 0.988 226 L CA -0.739 54.161 54.840 0.101 0.000 0.824 226 L CB 2.036 44.128 42.059 0.055 0.000 1.263 226 L HN 0.486 nan 8.230 nan 0.000 0.410 227 Y N 2.286 122.569 120.300 -0.028 0.000 2.365 227 Y HA 0.143 4.687 4.550 -0.009 0.000 0.340 227 Y C 1.098 176.965 175.900 -0.055 0.000 1.016 227 Y CA -0.356 57.718 58.100 -0.044 0.000 1.196 227 Y CB 1.381 39.836 38.460 -0.008 0.000 1.167 227 Y HN 0.321 nan 8.280 nan 0.000 0.509 228 V N 2.802 122.667 119.914 -0.080 0.000 2.323 228 V HA 0.026 4.141 4.120 -0.008 0.000 0.244 228 V C 1.463 177.484 176.094 -0.121 0.000 1.041 228 V CA 1.411 63.596 62.300 -0.193 0.000 1.025 228 V CB -1.197 30.349 31.823 -0.461 0.000 0.656 228 V HN 1.153 nan 8.190 nan 0.000 0.451 229 G N 0.067 108.846 108.800 -0.034 0.000 2.698 229 G HA2 -0.105 3.850 3.960 -0.008 0.000 0.233 229 G HA3 -0.105 3.850 3.960 -0.008 0.000 0.233 229 G C -0.305 174.646 174.900 0.084 0.000 1.352 229 G CA -0.067 45.083 45.100 0.082 0.000 0.879 229 G HN 1.370 nan 8.290 nan 0.000 0.567 230 V N -3.478 116.571 119.914 0.225 0.000 3.103 230 V HA 0.785 4.900 4.120 -0.008 0.000 0.318 230 V C 1.342 177.616 176.094 0.300 0.000 1.114 230 V CA 0.437 62.894 62.300 0.260 0.000 1.020 230 V CB 1.613 33.563 31.823 0.212 0.000 1.085 230 V HN 0.934 nan 8.190 nan 0.000 0.446 231 E N -0.002 120.349 120.200 0.251 0.000 2.153 231 E HA -0.185 4.160 4.350 -0.008 0.000 0.194 231 E C 1.343 177.938 176.600 -0.008 0.000 0.988 231 E CA 1.725 58.200 56.400 0.125 0.000 0.811 231 E CB -0.004 29.730 29.700 0.056 0.000 0.746 231 E HN 0.797 nan 8.360 nan 0.000 0.466 232 D N -0.209 120.118 120.400 -0.121 0.000 2.263 232 D HA -0.137 4.498 4.640 -0.008 0.000 0.208 232 D C 0.493 176.452 176.300 -0.568 0.000 0.971 232 D CA 1.146 54.900 54.000 -0.410 0.000 0.867 232 D CB 0.112 40.514 40.800 -0.663 0.000 0.929 232 D HN 0.325 nan 8.370 nan 0.000 0.492 233 Y N -1.216 119.111 120.300 0.045 0.000 2.716 233 Y HA 0.425 4.970 4.550 -0.008 0.000 0.260 233 Y C 1.534 177.455 175.900 0.035 0.000 1.141 233 Y CA -0.202 57.903 58.100 0.009 0.000 1.168 233 Y CB 1.358 39.826 38.460 0.012 0.000 1.189 233 Y HN -0.016 nan 8.280 nan 0.000 0.549 234 G N -0.457 108.432 108.800 0.149 0.000 2.905 234 G HA2 -0.236 3.719 3.960 -0.008 0.000 0.196 234 G HA3 -0.236 3.719 3.960 -0.008 0.000 0.196 234 G C -0.127 174.889 174.900 0.193 0.000 1.044 234 G CA -0.729 44.459 45.100 0.146 0.000 0.778 234 G HN 0.069 nan 8.290 nan 0.000 0.474 235 F N 3.409 123.410 119.950 0.085 0.000 2.529 235 F HA 0.489 5.013 4.527 -0.005 0.000 0.365 235 F C 0.796 176.622 175.800 0.043 0.000 1.102 235 F CA -0.345 57.707 58.000 0.087 0.000 1.271 235 F CB 0.911 39.987 39.000 0.127 0.000 1.120 235 F HN 0.046 nan 8.300 nan 0.000 0.579 236 D N 3.684 123.700 120.400 -0.639 0.000 2.340 236 D HA 0.134 4.768 4.640 -0.008 0.000 0.220 236 D C 1.847 177.717 176.300 -0.716 0.000 1.039 236 D CA 1.024 54.698 54.000 -0.543 0.000 0.866 236 D CB 0.215 40.804 40.800 -0.352 0.000 0.913 236 D HN 0.931 nan 8.370 nan 0.000 0.523 237 G N 1.469 109.450 108.800 -1.364 0.000 2.253 237 G HA2 -0.284 3.671 3.960 -0.008 0.000 0.251 237 G HA3 -0.284 3.671 3.960 -0.008 0.000 0.251 237 G C 0.295 174.972 174.900 -0.372 0.000 0.998 237 G CA 0.490 45.197 45.100 -0.654 0.000 0.621 237 G HN 0.459 nan 8.290 nan 0.000 0.524 241 V N 0.680 120.534 119.914 -0.100 0.000 2.490 241 V HA -0.092 4.023 4.120 -0.008 0.000 0.250 241 V C 1.582 177.591 176.094 -0.142 0.000 1.061 241 V CA 1.737 63.918 62.300 -0.198 0.000 1.064 241 V CB -0.486 31.112 31.823 -0.375 0.000 0.670 241 V HN 0.135 nan 8.190 nan 0.000 0.461 242 F N 0.541 120.585 119.950 0.157 0.000 2.367 242 F HA 0.089 4.613 4.527 -0.006 0.000 0.298 242 F C 2.440 178.402 175.800 0.269 0.000 1.094 242 F CA 0.956 59.081 58.000 0.210 0.000 1.409 242 F CB -0.698 38.447 39.000 0.242 0.000 1.064 242 F HN 0.077 nan 8.300 nan 0.000 0.528 243 R N 0.310 120.988 120.500 0.297 0.000 2.113 243 R HA -0.202 4.133 4.340 -0.008 0.000 0.244 243 R C -0.443 176.002 176.300 0.242 0.000 1.142 243 R CA 1.977 58.180 56.100 0.172 0.000 0.953 243 R CB -2.063 28.250 30.300 0.022 0.000 0.860 243 R HN 0.240 nan 8.270 nan 0.000 0.438 244 P HA -0.115 nan 4.420 nan 0.000 0.223 244 P C 0.883 178.266 177.300 0.138 0.000 1.144 244 P CA 1.076 64.245 63.100 0.114 0.000 0.783 244 P CB -0.008 31.725 31.700 0.054 0.000 0.771 245 L N -2.721 118.653 121.223 0.252 0.000 2.201 245 L HA -0.061 4.274 4.340 -0.008 0.000 0.212 245 L C 1.011 177.986 176.870 0.176 0.000 1.105 245 L CA 0.717 55.700 54.840 0.239 0.000 0.775 245 L CB -0.745 41.474 42.059 0.266 0.000 0.913 245 L HN -0.076 nan 8.230 nan 0.000 0.440 246 F N 0.144 120.131 119.950 0.062 0.000 2.666 246 F HA 0.101 4.622 4.527 -0.009 0.000 0.362 246 F C 0.783 176.597 175.800 0.022 0.000 1.190 246 F CA -0.125 57.884 58.000 0.016 0.000 1.328 246 F CB -0.019 38.932 39.000 -0.082 0.000 1.682 246 F HN -0.135 nan 8.300 nan 0.000 0.623 247 S N 1.118 116.897 115.700 0.133 0.000 2.672 247 S HA 0.235 4.700 4.470 -0.008 0.000 0.291 247 S C 0.889 175.511 174.600 0.037 0.000 1.145 247 S CA -0.969 57.264 58.200 0.055 0.000 1.013 247 S CB 0.920 64.106 63.200 -0.024 0.000 1.017 247 S HN 0.613 nan 8.310 nan 0.000 0.487 248 K N 3.067 123.501 120.400 0.057 0.000 2.147 248 K HA -0.090 4.225 4.320 -0.008 0.000 0.205 248 K C 0.567 177.181 176.600 0.023 0.000 1.049 248 K CA 1.531 57.855 56.287 0.062 0.000 0.936 248 K CB -0.244 32.290 32.500 0.057 0.000 0.722 248 K HN 0.486 nan 8.250 nan 0.000 0.446 249 D N 1.126 121.518 120.400 -0.012 0.000 2.144 249 D HA -0.143 4.492 4.640 -0.008 0.000 0.199 249 D C 2.057 178.302 176.300 -0.092 0.000 0.984 249 D CA 0.976 54.954 54.000 -0.036 0.000 0.834 249 D CB -0.060 40.717 40.800 -0.038 0.000 0.955 249 D HN 0.357 nan 8.370 nan 0.000 0.465 250 R N -0.339 120.046 120.500 -0.192 0.000 2.062 250 R HA -0.024 4.311 4.340 -0.008 0.000 0.229 250 R C 0.368 176.386 176.300 -0.470 0.000 1.128 250 R CA 0.745 56.582 56.100 -0.437 0.000 0.960 250 R CB 0.068 29.928 30.300 -0.734 0.000 0.855 250 R HN 0.058 nan 8.270 nan 0.000 0.432 251 F N 1.375 121.334 119.950 0.015 0.000 2.449 251 F HA 0.366 4.887 4.527 -0.009 0.000 0.329 251 F C -1.655 174.159 175.800 0.023 0.000 1.245 251 F CA -2.222 55.787 58.000 0.016 0.000 1.193 251 F CB 1.931 40.935 39.000 0.007 0.000 1.425 251 F HN 0.043 nan 8.300 nan 0.000 0.544 252 P HA -0.126 nan 4.420 nan 0.000 0.228 252 P C 0.257 177.620 177.300 0.105 0.000 1.151 252 P CA 1.287 64.450 63.100 0.105 0.000 0.770 252 P CB 0.391 32.131 31.700 0.066 0.000 0.786 253 N N -0.851 117.923 118.700 0.125 0.000 2.177 253 N HA 0.099 4.834 4.740 -0.008 0.000 0.218 253 N C 0.331 175.897 175.510 0.094 0.000 1.182 253 N CA -0.381 52.726 53.050 0.095 0.000 0.882 253 N CB 0.335 38.868 38.487 0.078 0.000 1.052 253 N HN 0.138 nan 8.380 nan 0.000 0.519 254 L N 1.512 122.804 121.223 0.116 0.000 2.490 254 L HA 0.020 4.355 4.340 -0.008 0.000 0.274 254 L C 1.167 178.100 176.870 0.105 0.000 1.201 254 L CA 0.904 55.792 54.840 0.080 0.000 0.869 254 L CB 0.656 42.756 42.059 0.069 0.000 1.123 254 L HN -0.059 nan 8.230 nan 0.000 0.484 255 K N 3.781 124.255 120.400 0.123 0.000 2.462 255 K HA 0.103 4.418 4.320 -0.008 0.000 0.201 255 K C -0.604 176.126 176.600 0.217 0.000 1.268 255 K CA -0.083 56.298 56.287 0.158 0.000 0.933 255 K CB 0.558 33.154 32.500 0.160 0.000 1.162 255 K HN 0.523 nan 8.250 nan 0.000 0.527 256 W N 2.424 123.734 121.300 0.017 0.000 2.538 256 W HA 0.470 5.125 4.660 -0.009 0.000 0.322 256 W C -2.003 174.508 176.519 -0.013 0.000 1.028 256 W CA -1.393 55.963 57.345 0.019 0.000 1.228 256 W CB 0.982 30.456 29.460 0.022 0.000 1.356 256 W HN -0.177 nan 8.180 nan 0.000 0.452 257 L N 5.961 127.363 121.223 0.299 0.000 2.385 257 L HA 0.929 5.264 4.340 -0.008 0.000 0.273 257 L C -0.567 176.490 176.870 0.312 0.000 0.990 257 L CA -0.313 54.663 54.840 0.226 0.000 0.821 257 L CB 1.978 44.075 42.059 0.063 0.000 1.279 257 L HN 0.523 nan 8.230 nan 0.000 0.412 258 G N 5.783 114.725 108.800 0.236 0.000 2.741 258 G HA2 0.607 4.562 3.960 -0.008 0.000 0.293 258 G HA3 0.607 4.562 3.960 -0.008 0.000 0.293 258 G C -1.696 173.224 174.900 0.033 0.000 1.457 258 G CA -0.312 44.914 45.100 0.210 0.000 1.098 258 G HN 0.364 nan 8.290 nan 0.000 0.536 259 I N 3.621 124.198 120.570 0.011 0.000 2.437 259 I HA 0.380 4.545 4.170 -0.008 0.000 0.279 259 I C 0.418 176.437 176.117 -0.165 0.000 1.028 259 I CA -0.926 60.256 61.300 -0.196 0.000 1.142 259 I CB 0.700 38.553 38.000 -0.245 0.000 1.266 259 I HN 0.404 nan 8.210 nan 0.000 0.461 260 V N 2.192 121.949 119.914 -0.261 0.000 3.181 260 V HA 0.700 4.815 4.120 -0.008 0.000 0.314 260 V C 0.317 176.202 176.094 -0.348 0.000 1.173 260 V CA -0.799 61.319 62.300 -0.303 0.000 1.052 260 V CB 1.694 33.252 31.823 -0.442 0.000 1.123 260 V HN 0.737 nan 8.190 nan 0.000 0.454 261 D N -0.371 119.853 120.400 -0.294 0.000 2.708 261 D HA -0.091 4.544 4.640 -0.008 0.000 0.236 261 D C -0.092 176.141 176.300 -0.111 0.000 1.146 261 D CA 1.274 55.159 54.000 -0.191 0.000 0.662 261 D CB -1.114 39.555 40.800 -0.219 0.000 1.059 261 D HN 1.506 nan 8.370 nan 0.000 0.428 262 A N -0.066 122.696 122.820 -0.097 0.000 2.340 262 A HA 0.605 4.920 4.320 -0.008 0.000 0.331 262 A C 1.037 178.618 177.584 -0.005 0.000 1.140 262 A CA -0.379 51.601 52.037 -0.096 0.000 0.801 262 A CB 1.298 20.208 19.000 -0.150 0.000 1.234 262 A HN 0.216 nan 8.150 nan 0.000 0.469 263 E N 0.442 120.652 120.200 0.016 0.000 2.106 263 E HA -0.108 4.237 4.350 -0.008 0.000 0.192 263 E C -0.047 176.578 176.600 0.041 0.000 0.984 263 E CA 1.004 57.433 56.400 0.049 0.000 0.806 263 E CB 0.141 29.883 29.700 0.071 0.000 0.750 263 E HN 0.769 nan 8.360 nan 0.000 0.458 264 E N 0.898 121.127 120.200 0.048 0.000 2.341 264 E HA -0.006 4.339 4.350 -0.008 0.000 0.279 264 E C 0.564 177.187 176.600 0.038 0.000 1.395 264 E CA -0.241 56.190 56.400 0.052 0.000 1.648 264 E CB 0.616 30.367 29.700 0.087 0.000 1.524 264 E HN 0.062 nan 8.360 nan 0.000 0.462 265 Q N 1.053 120.871 119.800 0.031 0.000 2.167 265 Q HA -0.136 4.199 4.340 -0.008 0.000 0.202 265 Q C 1.399 177.423 176.000 0.039 0.000 0.970 265 Q CA 1.474 57.295 55.803 0.030 0.000 0.855 265 Q CB 0.137 28.901 28.738 0.043 0.000 0.911 265 Q HN 0.273 nan 8.270 nan 0.000 0.438 266 N N -0.744 117.977 118.700 0.035 0.000 2.223 266 N HA -0.118 4.617 4.740 -0.008 0.000 0.185 266 N C 1.581 177.112 175.510 0.035 0.000 1.016 266 N CA 1.395 54.465 53.050 0.033 0.000 0.863 266 N CB -0.215 38.287 38.487 0.024 0.000 0.983 266 N HN 0.164 nan 8.380 nan 0.000 0.429 267 V N 0.841 120.775 119.914 0.034 0.000 2.407 267 V HA -0.147 3.968 4.120 -0.008 0.000 0.248 267 V C 2.454 178.553 176.094 0.008 0.000 1.055 267 V CA 1.033 63.346 62.300 0.022 0.000 1.049 267 V CB -0.661 31.184 31.823 0.037 0.000 0.662 267 V HN 0.053 nan 8.190 nan 0.000 0.455 268 V N -0.012 119.926 119.914 0.040 0.000 2.469 268 V HA -0.225 3.890 4.120 -0.008 0.000 0.251 268 V C 2.452 178.658 176.094 0.188 0.000 1.064 268 V CA 1.826 64.171 62.300 0.076 0.000 1.066 268 V CB -0.559 31.350 31.823 0.142 0.000 0.667 268 V HN 0.445 nan 8.190 nan 0.000 0.461 269 V N -0.511 119.500 119.914 0.161 0.000 2.343 269 V HA -0.196 3.919 4.120 -0.008 0.000 0.247 269 V C 1.570 177.736 176.094 0.121 0.000 1.051 269 V CA 1.487 63.890 62.300 0.172 0.000 1.036 269 V CB -0.434 31.431 31.823 0.070 0.000 0.654 269 V HN 0.659 nan 8.190 nan 0.000 0.451 273 L N 1.483 122.801 121.223 0.158 0.000 2.127 273 L HA -0.180 4.155 4.340 -0.008 0.000 0.211 273 L C 1.962 178.810 176.870 -0.037 0.000 1.089 273 L CA 2.348 57.200 54.840 0.020 0.000 0.757 273 L CB -0.601 41.405 42.059 -0.089 0.000 0.899 273 L HN 0.401 nan 8.230 nan 0.000 0.434 274 E N -1.021 119.145 120.200 -0.056 0.000 2.479 274 E HA 0.028 4.373 4.350 -0.008 0.000 0.193 274 E C 0.940 177.524 176.600 -0.026 0.000 1.049 274 E CA -0.101 56.262 56.400 -0.063 0.000 0.870 274 E CB 0.274 29.922 29.700 -0.087 0.000 0.944 274 E HN 0.179 nan 8.360 nan 0.000 0.492 275 S N 1.530 117.240 115.700 0.016 0.000 2.610 275 S HA 0.029 4.494 4.470 -0.008 0.000 0.273 275 S C 0.624 175.283 174.600 0.098 0.000 1.274 275 S CA -0.238 58.008 58.200 0.078 0.000 1.023 275 S CB 1.135 64.453 63.200 0.197 0.000 0.962 275 S HN 0.362 nan 8.310 nan 0.000 0.523 276 D N 2.906 123.361 120.400 0.091 0.000 2.349 276 D HA -0.029 4.606 4.640 -0.008 0.000 0.215 276 D C 1.448 177.805 176.300 0.094 0.000 1.016 276 D CA 0.255 54.299 54.000 0.074 0.000 0.870 276 D CB -0.240 40.590 40.800 0.049 0.000 0.917 276 D HN 0.524 nan 8.370 nan 0.000 0.524 277 I N -0.206 120.447 120.570 0.139 0.000 2.716 277 I HA -0.096 4.069 4.170 -0.008 0.000 0.259 277 I C 2.011 178.233 176.117 0.176 0.000 1.172 277 I CA 0.151 61.540 61.300 0.149 0.000 1.478 277 I CB 0.085 38.185 38.000 0.165 0.000 1.104 277 I HN -0.069 nan 8.210 nan 0.000 0.439 278 L N 2.517 123.876 121.223 0.227 0.000 2.051 278 L HA -0.149 4.186 4.340 -0.008 0.000 0.214 278 L C -0.748 176.271 176.870 0.248 0.000 1.076 278 L CA 2.451 57.463 54.840 0.288 0.000 0.758 278 L CB -1.892 40.347 42.059 0.299 0.000 0.890 278 L HN 0.117 nan 8.230 nan 0.000 0.433 279 P HA -0.221 nan 4.420 nan 0.000 0.217 279 P C 1.237 178.396 177.300 -0.234 0.000 1.148 279 P CA 1.832 64.816 63.100 -0.193 0.000 0.828 279 P CB -0.193 31.441 31.700 -0.110 0.000 0.783 280 Q N -1.277 118.518 119.800 -0.008 0.000 2.398 280 Q HA 0.047 4.382 4.340 -0.008 0.000 0.204 280 Q C 0.610 176.679 176.000 0.115 0.000 0.932 280 Q CA 0.193 56.016 55.803 0.033 0.000 0.916 280 Q CB -0.539 28.233 28.738 0.058 0.000 1.024 280 Q HN 0.207 nan 8.270 nan 0.000 0.504 281 L N 1.781 123.121 121.223 0.195 0.000 2.467 281 L HA 0.047 4.382 4.340 -0.008 0.000 0.270 281 L C 1.058 178.042 176.870 0.190 0.000 1.205 281 L CA 0.203 55.159 54.840 0.193 0.000 0.828 281 L CB 0.627 42.802 42.059 0.193 0.000 1.101 281 L HN 0.252 nan 8.230 nan 0.000 0.479 282 E N 0.120 120.384 120.200 0.107 0.000 2.330 282 E HA 0.101 4.446 4.350 -0.008 0.000 0.200 282 E C -0.063 176.509 176.600 -0.047 0.000 0.922 282 E CA 0.374 56.816 56.400 0.069 0.000 0.935 282 E CB 0.795 30.555 29.700 0.099 0.000 0.917 282 E HN 0.685 nan 8.360 nan 0.000 0.491 286 I N 0.998 121.447 120.570 -0.201 0.000 2.944 286 I HA 0.379 4.544 4.170 -0.008 0.000 0.334 286 I C 0.138 176.205 176.117 -0.082 0.000 1.420 286 I CA -0.592 60.654 61.300 -0.091 0.000 0.856 286 I CB 0.579 38.522 38.000 -0.097 0.000 2.091 286 I HN 0.125 nan 8.210 nan 0.000 0.571 287 S N 1.168 116.819 115.700 -0.082 0.000 2.719 287 S HA 0.797 5.262 4.470 -0.008 0.000 0.285 287 S C 1.284 175.867 174.600 -0.029 0.000 1.137 287 S CA -0.048 58.132 58.200 -0.034 0.000 1.012 287 S CB 1.601 64.791 63.200 -0.017 0.000 1.134 287 S HN 1.481 nan 8.310 nan 0.000 0.544 288 A N -1.164 121.696 122.820 0.066 0.000 2.910 288 A HA -0.029 4.286 4.320 -0.008 0.000 0.267 288 A C 0.891 178.524 177.584 0.082 0.000 1.310 288 A CA 1.471 53.504 52.037 -0.007 0.000 0.934 288 A CB -2.143 16.723 19.000 -0.224 0.000 1.057 288 A HN 1.844 nan 8.150 nan 0.000 0.742 289 G N -2.562 106.371 108.800 0.221 0.000 3.108 289 G HA2 0.571 4.526 3.960 -0.008 0.000 0.268 289 G HA3 0.571 4.526 3.960 -0.008 0.000 0.268 289 G C -0.108 174.993 174.900 0.335 0.000 1.361 289 G CA 0.109 45.339 45.100 0.215 0.000 1.047 289 G HN 0.848 nan 8.290 nan 0.000 0.540 290 V N 1.682 121.737 119.914 0.235 0.000 2.008 290 V HA 0.209 4.324 4.120 -0.008 0.000 0.262 290 V C 0.374 176.545 176.094 0.128 0.000 1.580 290 V CA -0.178 62.246 62.300 0.207 0.000 1.515 290 V CB -0.402 31.425 31.823 0.008 0.000 1.474 290 V HN 0.409 nan 8.190 nan 0.000 0.504 291 L N 4.421 125.738 121.223 0.158 0.000 2.278 291 L HA 0.412 4.747 4.340 -0.008 0.000 0.287 291 L C 0.776 177.699 176.870 0.088 0.000 1.072 291 L CA 0.271 55.160 54.840 0.082 0.000 0.819 291 L CB 1.397 43.485 42.059 0.049 0.000 1.176 291 L HN 0.682 nan 8.230 nan 0.000 0.435 292 T N -0.424 114.161 114.554 0.052 0.000 2.922 292 T HA 0.262 4.607 4.350 -0.008 0.000 0.281 292 T C 0.779 175.493 174.700 0.022 0.000 1.005 292 T CA -0.786 61.341 62.100 0.045 0.000 0.982 292 T CB 1.311 70.190 68.868 0.017 0.000 1.158 292 T HN 0.458 nan 8.240 nan 0.000 0.566 293 D N 0.463 120.873 120.400 0.017 0.000 2.182 293 D HA -0.119 4.516 4.640 -0.008 0.000 0.201 293 D C 2.002 178.303 176.300 0.002 0.000 0.986 293 D CA 1.505 55.508 54.000 0.005 0.000 0.847 293 D CB -0.113 40.688 40.800 0.002 0.000 0.942 293 D HN 0.893 nan 8.370 nan 0.000 0.467 294 E N -0.110 120.093 120.200 0.005 0.000 2.347 294 E HA -0.025 4.320 4.350 -0.008 0.000 0.196 294 E C 2.061 178.668 176.600 0.011 0.000 1.008 294 E CA 0.962 57.365 56.400 0.006 0.000 0.852 294 E CB -0.315 29.388 29.700 0.005 0.000 0.783 294 E HN 0.226 nan 8.360 nan 0.000 0.505 295 G N 1.713 110.520 108.800 0.011 0.000 2.395 295 G HA2 -0.070 3.885 3.960 -0.008 0.000 0.214 295 G HA3 -0.070 3.885 3.960 -0.008 0.000 0.214 295 G C 1.786 176.690 174.900 0.006 0.000 1.177 295 G CA 0.603 45.712 45.100 0.014 0.000 0.794 295 G HN 0.373 nan 8.290 nan 0.000 0.532 296 A N 0.556 123.372 122.820 -0.005 0.000 1.972 296 A HA 0.001 4.316 4.320 -0.008 0.000 0.219 296 A C 2.392 179.969 177.584 -0.012 0.000 1.169 296 A CA 1.605 53.631 52.037 -0.018 0.000 0.635 296 A CB -0.409 18.576 19.000 -0.025 0.000 0.810 296 A HN 0.199 nan 8.150 nan 0.000 0.446 297 R N -0.007 120.490 120.500 -0.005 0.000 2.113 297 R HA -0.163 4.172 4.340 -0.008 0.000 0.244 297 R C 2.013 178.314 176.300 0.002 0.000 1.142 297 R CA 1.838 57.934 56.100 -0.007 0.000 0.953 297 R CB -1.008 29.289 30.300 -0.005 0.000 0.860 297 R HN 0.652 nan 8.270 nan 0.000 0.438 298 L N 0.436 121.678 121.223 0.032 0.000 2.042 298 L HA -0.228 4.107 4.340 -0.008 0.000 0.210 298 L C 2.580 179.521 176.870 0.119 0.000 1.076 298 L CA 1.246 56.144 54.840 0.097 0.000 0.749 298 L CB -0.613 41.510 42.059 0.107 0.000 0.893 298 L HN 0.167 nan 8.230 nan 0.000 0.432 299 L N -0.418 120.837 121.223 0.052 0.000 2.012 299 L HA -0.246 4.089 4.340 -0.008 0.000 0.210 299 L C 2.561 179.442 176.870 0.018 0.000 1.073 299 L CA 1.329 56.188 54.840 0.031 0.000 0.748 299 L CB -0.517 41.525 42.059 -0.028 0.000 0.891 299 L HN 0.255 nan 8.230 nan 0.000 0.431 300 L N -0.530 120.685 121.223 -0.013 0.000 2.131 300 L HA -0.206 4.129 4.340 -0.008 0.000 0.210 300 L C 1.710 178.541 176.870 -0.066 0.000 1.092 300 L CA 0.854 55.674 54.840 -0.034 0.000 0.759 300 L CB -0.525 41.512 42.059 -0.036 0.000 0.903 300 L HN 0.300 nan 8.230 nan 0.000 0.435 301 D N -1.550 118.782 120.400 -0.113 0.000 2.349 301 D HA -0.032 4.603 4.640 -0.008 0.000 0.224 301 D C 0.665 176.655 176.300 -0.517 0.000 1.029 301 D CA 0.842 54.668 54.000 -0.289 0.000 0.879 301 D CB 0.161 40.750 40.800 -0.350 0.000 0.906 301 D HN 0.369 nan 8.370 nan 0.000 0.528 302 H N -0.323 118.744 119.070 -0.005 0.000 2.901 302 H HA 0.152 4.703 4.556 -0.008 0.000 0.227 302 H C 1.349 176.676 175.328 -0.002 0.000 1.390 302 H CA -0.096 55.953 56.048 0.002 0.000 1.120 302 H CB 0.349 30.116 29.762 0.009 0.000 2.131 302 H HN -0.133 nan 8.280 nan 0.000 0.549 303 V N 0.702 120.651 119.914 0.058 0.000 2.469 303 V HA -0.277 3.838 4.120 -0.008 0.000 0.251 303 V C 2.406 178.530 176.094 0.049 0.000 1.064 303 V CA 2.246 64.565 62.300 0.031 0.000 1.066 303 V CB -0.161 31.665 31.823 0.004 0.000 0.667 303 V HN 0.590 nan 8.190 nan 0.000 0.461 304 D N 1.065 121.508 120.400 0.073 0.000 2.123 304 D HA -0.274 4.361 4.640 -0.008 0.000 0.196 304 D C 1.838 178.203 176.300 0.108 0.000 0.992 304 D CA 1.574 55.623 54.000 0.082 0.000 0.833 304 D CB -0.350 40.501 40.800 0.084 0.000 0.954 304 D HN 0.427 nan 8.370 nan 0.000 0.455 305 K N 0.057 120.528 120.400 0.119 0.000 2.366 305 K HA 0.102 4.417 4.320 -0.008 0.000 0.198 305 K C 2.138 178.825 176.600 0.144 0.000 1.044 305 K CA 0.841 57.208 56.287 0.134 0.000 0.973 305 K CB 0.177 32.730 32.500 0.088 0.000 0.767 305 K HN 0.451 nan 8.250 nan 0.000 0.475 306 I N -2.055 118.534 120.570 0.030 0.000 4.227 306 I HA 0.055 4.220 4.170 -0.008 0.000 0.334 306 I C 1.361 177.332 176.117 -0.244 0.000 1.341 306 I CA -0.235 60.967 61.300 -0.163 0.000 1.123 306 I CB 0.153 38.067 38.000 -0.144 0.000 1.097 306 I HN -0.129 nan 8.210 nan 0.000 0.399 307 K N 1.982 122.340 120.400 -0.071 0.000 2.520 307 K HA -0.187 4.128 4.320 -0.008 0.000 0.197 307 K C 1.489 178.072 176.600 -0.028 0.000 1.043 307 K CA 1.959 58.220 56.287 -0.043 0.000 0.944 307 K CB -0.863 31.648 32.500 0.017 0.000 0.770 307 K HN 0.712 nan 8.250 nan 0.000 0.480 308 H N -0.603 118.469 119.070 0.003 0.000 2.595 308 H HA 0.288 4.838 4.556 -0.009 0.000 0.265 308 H C 0.505 175.834 175.328 0.002 0.000 0.953 308 H CA -0.552 55.501 56.048 0.008 0.000 1.197 308 H CB -0.090 29.681 29.762 0.015 0.000 1.438 308 H HN -0.024 nan 8.280 nan 0.000 0.531 309 L N 1.185 122.078 121.223 -0.550 0.000 2.483 309 L HA 0.074 4.409 4.340 -0.008 0.000 0.275 309 L C 1.019 177.823 176.870 -0.110 0.000 1.220 309 L CA 0.206 54.855 54.840 -0.318 0.000 0.833 309 L CB 0.760 42.588 42.059 -0.384 0.000 1.102 309 L HN 0.306 nan 8.230 nan 0.000 0.490 310 K N 1.227 121.605 120.400 -0.036 0.000 2.352 310 K HA 0.182 4.497 4.320 -0.008 0.000 0.194 310 K C -0.639 176.016 176.600 0.092 0.000 1.038 310 K CA 0.326 56.627 56.287 0.024 0.000 1.023 310 K CB 0.532 33.060 32.500 0.047 0.000 0.840 310 K HN 0.315 nan 8.250 nan 0.000 0.519 311 F N 0.629 120.465 119.950 -0.191 0.000 2.654 311 F HA 0.388 4.910 4.527 -0.008 0.000 0.314 311 F C -2.023 173.587 175.800 -0.316 0.000 1.116 311 F CA -1.447 56.416 58.000 -0.228 0.000 1.017 311 F CB 1.177 40.037 39.000 -0.234 0.000 1.285 311 F HN -0.269 nan 8.300 nan 0.000 0.448 312 I N 5.569 125.733 120.570 -0.677 0.000 2.420 312 I HA 0.267 4.432 4.170 -0.008 0.000 0.282 312 I C -0.424 175.050 176.117 -1.073 0.000 1.019 312 I CA -0.660 60.168 61.300 -0.787 0.000 1.130 312 I CB 1.447 39.185 38.000 -0.437 0.000 1.262 312 I HN 0.557 nan 8.210 nan 0.000 0.454 316 Y N 2.473 122.743 120.300 -0.050 0.000 2.758 316 Y HA -0.275 4.270 4.550 -0.008 0.000 0.038 316 Y C -1.649 174.204 175.900 -0.079 0.000 1.989 316 Y CA 1.452 59.508 58.100 -0.074 0.000 1.229 316 Y CB -0.756 37.676 38.460 -0.045 0.000 1.896 316 Y HN 0.955 nan 8.280 nan 0.000 0.287 317 N N 2.813 121.215 118.700 -0.497 0.000 3.364 317 N HA 0.580 5.315 4.740 -0.008 0.000 0.294 317 N C -1.622 173.613 175.510 -0.458 0.000 1.562 317 N CA -0.786 52.092 53.050 -0.286 0.000 0.862 317 N CB 0.607 39.023 38.487 -0.117 0.000 1.691 317 N HN 0.238 nan 8.380 nan 0.000 0.572 318 Y N -0.442 119.763 120.300 -0.158 0.000 2.629 318 Y HA 0.486 5.031 4.550 -0.008 0.000 0.282 318 Y C -0.626 175.225 175.900 -0.083 0.000 0.994 318 Y CA -0.635 57.390 58.100 -0.125 0.000 1.126 318 Y CB 0.453 38.861 38.460 -0.087 0.000 1.187 318 Y HN 0.235 nan 8.280 nan 0.000 0.600 319 L N 0.780 122.002 121.223 -0.002 0.000 2.418 319 L HA 0.386 4.721 4.340 -0.008 0.000 0.265 319 L C 0.767 177.628 176.870 -0.015 0.000 1.143 319 L CA -0.634 54.202 54.840 -0.006 0.000 0.809 319 L CB 1.064 43.104 42.059 -0.031 0.000 1.124 319 L HN 0.250 nan 8.230 nan 0.000 0.456 320 S N -1.105 114.591 115.700 -0.007 0.000 2.632 320 S HA 0.129 4.594 4.470 -0.008 0.000 0.271 320 S C 0.458 175.045 174.600 -0.021 0.000 1.260 320 S CA -0.534 57.660 58.200 -0.010 0.000 1.010 320 S CB 1.357 64.555 63.200 -0.004 0.000 0.965 320 S HN 0.684 nan 8.310 nan 0.000 0.534 321 D N 0.343 120.730 120.400 -0.022 0.000 2.178 321 D HA -0.101 4.534 4.640 -0.008 0.000 0.201 321 D C 0.529 176.816 176.300 -0.021 0.000 0.980 321 D CA 1.042 55.028 54.000 -0.024 0.000 0.842 321 D CB -0.593 40.193 40.800 -0.023 0.000 0.948 321 D HN 0.779 nan 8.370 nan 0.000 0.472 325 K N 1.986 122.372 120.400 -0.023 0.000 2.025 325 K HA -0.120 4.195 4.320 -0.008 0.000 0.207 325 K C 1.777 178.365 176.600 -0.020 0.000 1.049 325 K CA 1.432 57.707 56.287 -0.020 0.000 0.933 325 K CB 0.019 32.508 32.500 -0.018 0.000 0.714 325 K HN 0.270 nan 8.250 nan 0.000 0.438 326 E N 0.918 121.106 120.200 -0.021 0.000 2.051 326 E HA -0.141 4.204 4.350 -0.008 0.000 0.192 326 E C 2.201 178.787 176.600 -0.024 0.000 0.991 326 E CA 0.826 57.213 56.400 -0.021 0.000 0.799 326 E CB -0.010 29.677 29.700 -0.021 0.000 0.748 326 E HN 0.152 nan 8.360 nan 0.000 0.449 327 L N 0.402 121.609 121.223 -0.028 0.000 2.046 327 L HA -0.239 4.096 4.340 -0.008 0.000 0.208 327 L C 2.748 179.601 176.870 -0.029 0.000 1.077 327 L CA 1.227 56.047 54.840 -0.033 0.000 0.747 327 L CB -0.336 41.700 42.059 -0.039 0.000 0.896 327 L HN 0.173 nan 8.230 nan 0.000 0.432 328 Q N 0.128 119.913 119.800 -0.025 0.000 2.061 328 Q HA -0.249 4.086 4.340 -0.008 0.000 0.204 328 Q C 2.248 178.237 176.000 -0.018 0.000 0.984 328 Q CA 1.848 57.639 55.803 -0.020 0.000 0.846 328 Q CB -0.059 28.668 28.738 -0.018 0.000 0.902 328 Q HN 0.243 nan 8.270 nan 0.000 0.421 329 K N -1.214 119.175 120.400 -0.018 0.000 2.167 329 K HA 0.034 4.349 4.320 -0.008 0.000 0.203 329 K C 1.721 178.311 176.600 -0.017 0.000 1.052 329 K CA 1.155 57.432 56.287 -0.016 0.000 0.956 329 K CB 0.153 32.644 32.500 -0.015 0.000 0.735 329 K HN 0.078 nan 8.250 nan 0.000 0.451 330 S N 0.492 116.180 115.700 -0.020 0.000 2.478 330 S HA 0.153 4.618 4.470 -0.008 0.000 0.222 330 S C 0.449 175.035 174.600 -0.023 0.000 1.008 330 S CA 0.090 58.277 58.200 -0.021 0.000 0.928 330 S CB 0.204 63.390 63.200 -0.023 0.000 0.781 330 S HN 0.158 nan 8.310 nan 0.000 0.518 331 L N 3.730 124.937 121.223 -0.026 0.000 2.275 331 L HA 0.399 4.734 4.340 -0.008 0.000 0.288 331 L C -1.842 175.013 176.870 -0.024 0.000 1.046 331 L CA -1.788 53.033 54.840 -0.032 0.000 0.805 331 L CB 0.825 42.857 42.059 -0.045 0.000 1.193 331 L HN 0.089 nan 8.230 nan 0.000 0.426 335 I N -0.593 120.087 120.570 0.184 0.000 2.894 335 I HA 0.588 4.753 4.170 -0.008 0.000 0.302 335 I C -1.553 174.674 176.117 0.184 0.000 1.188 335 I CA -0.706 60.677 61.300 0.138 0.000 1.014 335 I CB 2.380 40.369 38.000 -0.017 0.000 1.242 335 I HN 0.473 nan 8.210 nan 0.000 0.430 336 D N 4.458 124.947 120.400 0.148 0.000 2.462 336 D HA 0.372 5.007 4.640 -0.008 0.000 0.245 336 D C 0.225 176.535 176.300 0.016 0.000 1.122 336 D CA -0.357 53.725 54.000 0.137 0.000 0.864 336 D CB 2.134 43.095 40.800 0.269 0.000 1.098 336 D HN 0.560 nan 8.370 nan 0.000 0.541 337 V N 1.698 121.612 119.914 0.000 0.000 3.214 337 V HA 0.234 4.349 4.120 -0.008 0.000 0.330 337 V C 1.000 177.072 176.094 -0.038 0.000 1.403 337 V CA -0.319 61.961 62.300 -0.034 0.000 1.143 337 V CB -0.729 31.069 31.823 -0.042 0.000 1.098 337 V HN 0.424 nan 8.190 nan 0.000 0.463 338 S N 0.032 115.724 115.700 -0.013 0.000 2.606 338 S HA 0.143 4.608 4.470 -0.008 0.000 0.257 338 S C 0.521 175.096 174.600 -0.042 0.000 1.327 338 S CA 0.544 58.733 58.200 -0.020 0.000 0.984 338 S CB 0.265 63.470 63.200 0.008 0.000 0.941 338 S HN 0.595 nan 8.310 nan 0.000 0.576 339 D N -0.053 120.315 120.400 -0.052 0.000 2.772 339 D HA -0.127 4.508 4.640 -0.008 0.000 0.233 339 D C -0.645 175.517 176.300 -0.230 0.000 1.143 339 D CA 0.907 54.858 54.000 -0.083 0.000 0.700 339 D CB -1.637 39.173 40.800 0.017 0.000 1.076 339 D HN 0.542 nan 8.370 nan 0.000 0.430 340 S N 0.498 116.065 115.700 -0.222 0.000 2.560 340 S HA 0.093 4.558 4.470 -0.008 0.000 0.284 340 S C 0.762 175.119 174.600 -0.405 0.000 1.327 340 S CA -0.264 57.745 58.200 -0.319 0.000 1.055 340 S CB 1.515 64.598 63.200 -0.195 0.000 0.868 340 S HN 0.105 nan 8.310 nan 0.000 0.506 341 Q N 1.522 120.922 119.800 -0.666 0.000 2.169 341 Q HA 0.345 4.680 4.340 -0.008 0.000 0.234 341 Q C -0.111 175.665 176.000 -0.373 0.000 0.980 341 Q CA -0.578 54.832 55.803 -0.655 0.000 0.941 341 Q CB 0.613 28.607 28.738 -1.240 0.000 1.199 341 Q HN 0.721 nan 8.270 nan 0.000 0.496 342 E N 0.252 120.356 120.200 -0.159 0.000 2.105 342 E HA 0.351 4.696 4.350 -0.008 0.000 0.285 342 E C -0.624 176.077 176.600 0.167 0.000 1.055 342 E CA -0.163 56.238 56.400 0.001 0.000 0.843 342 E CB -0.067 29.640 29.700 0.012 0.000 1.067 342 E HN 0.542 nan 8.360 nan 0.000 0.398 353 T N -1.780 112.912 114.554 0.230 0.000 2.828 353 T HA 0.241 4.586 4.350 -0.008 0.000 0.290 353 T C 0.789 175.455 174.700 -0.057 0.000 1.019 353 T CA 0.273 62.469 62.100 0.161 0.000 1.031 353 T CB 1.854 70.765 68.868 0.072 0.000 1.001 353 T HN 0.904 nan 8.240 nan 0.000 0.531 354 E N 0.008 119.886 120.200 -0.536 0.000 2.058 354 E HA -0.121 4.224 4.350 -0.008 0.000 0.194 354 E C 1.727 178.131 176.600 -0.326 0.000 0.997 354 E CA 1.071 56.902 56.400 -0.949 0.000 0.801 354 E CB -0.196 28.864 29.700 -1.066 0.000 0.746 354 E HN 0.673 nan 8.360 nan 0.000 0.450 355 L N 0.611 121.757 121.223 -0.129 0.000 2.610 355 L HA -0.023 4.312 4.340 -0.008 0.000 0.232 355 L C 1.721 178.595 176.870 0.007 0.000 1.149 355 L CA 0.375 55.200 54.840 -0.025 0.000 0.872 355 L CB -0.111 41.988 42.059 0.066 0.000 0.992 355 L HN 0.143 nan 8.230 nan 0.000 0.447 356 E N -0.948 119.265 120.200 0.022 0.000 2.478 356 E HA -0.013 4.332 4.350 -0.008 0.000 0.194 356 E C 1.012 177.655 176.600 0.072 0.000 1.045 356 E CA 0.010 56.465 56.400 0.091 0.000 0.868 356 E CB 0.142 29.925 29.700 0.138 0.000 0.885 356 E HN 0.703 nan 8.360 nan 0.000 0.505 357 H N 0.000 119.072 119.070 0.003 0.000 2.539 357 H HA 0.000 4.551 4.556 -0.008 0.000 0.296 357 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 357 H CB 0.000 29.746 29.762 -0.027 0.000 1.292 357 H HN 0.000 nan 8.280 nan 0.000 0.496