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 1xrn_1_A DATA FIRST_RESID 4 DATA SEQUENCE EcIENYAKVN GIYIYYKLcK APEEKAKLMT MHGGPGMSHD YLLSLRDMTK DATA SEQUENCE EGITVLFYDQ FGCGRSEEPD QSKFTIDYGV EEAEALRSKL FGNEKVFLMG DATA SEQUENCE SSYGGALALA YAVKYQDHLK GLIVSGGLSS VPLTVKEMNR LIDELPAKYR DATA SEQUENCE DAIKKYGSSG SYENPEYQEA VNYFYHQHLL RSEDWPPEVL KSLEYAERRN DATA SEQUENCE VYRIMNGPNQ FTITGTIKDW DITDKISAIK IPTLITVGEY DEVTPNVARV DATA SEQUENCE IHEKIAGSEL HVFRDCSHLT MWEDREGYNK LLSDFILKHL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.633 176.600 0.054 0.000 1.382 4 E CA 0.000 56.426 56.400 0.044 0.000 0.976 4 E CB 0.000 29.722 29.700 0.037 0.000 0.812 5 c N 1.683 120.320 118.600 0.062 0.000 2.398 5 c HA 0.749 5.590 4.570 0.452 0.000 0.364 5 c C 0.756 174.877 174.090 0.051 0.000 1.219 5 c CA -0.600 55.774 56.329 0.076 0.000 2.312 5 c CB 0.118 42.689 42.510 0.101 0.000 2.428 5 c HN 0.763 nan 8.230 nan 0.000 0.564 6 I N 2.934 123.532 120.570 0.046 0.000 2.294 6 I HA 0.146 4.587 4.170 0.452 0.000 0.295 6 I C 0.496 176.558 176.117 -0.091 0.000 1.098 6 I CA 0.475 61.780 61.300 0.007 0.000 1.277 6 I CB -0.053 37.969 38.000 0.037 0.000 1.434 6 I HN 0.722 nan 8.210 nan 0.000 0.498 7 E N 5.601 125.740 120.200 -0.102 0.000 2.283 7 E HA 0.476 5.097 4.350 0.452 0.000 0.267 7 E C -0.625 175.787 176.600 -0.313 0.000 1.045 7 E CA -0.804 55.465 56.400 -0.220 0.000 0.884 7 E CB 1.524 31.268 29.700 0.073 0.000 1.106 7 E HN 0.439 nan 8.360 nan 0.000 0.408 8 N N 0.078 118.457 118.700 -0.536 0.000 3.116 8 N HA 0.161 5.172 4.740 0.452 0.000 0.244 8 N C -2.140 173.342 175.510 -0.047 0.000 1.485 8 N CA -0.597 52.255 53.050 -0.331 0.000 0.884 8 N CB 0.957 39.146 38.487 -0.497 0.000 1.415 8 N HN 0.576 nan 8.380 nan 0.000 0.524 9 Y N 0.582 120.907 120.300 0.042 0.000 2.501 9 Y HA 0.697 5.517 4.550 0.451 0.000 0.331 9 Y C -0.469 175.616 175.900 0.308 0.000 0.950 9 Y CA -0.456 57.775 58.100 0.219 0.000 1.120 9 Y CB 0.207 38.801 38.460 0.223 0.000 1.154 9 Y HN 0.709 nan 8.280 nan 0.000 0.630 10 A N 1.661 124.614 122.820 0.223 0.000 2.287 10 A HA 0.375 4.966 4.320 0.452 0.000 0.273 10 A C -0.381 177.095 177.584 -0.181 0.000 1.091 10 A CA -0.728 51.368 52.037 0.098 0.000 0.817 10 A CB 0.536 19.608 19.000 0.120 0.000 1.069 10 A HN 0.517 nan 8.150 nan 0.000 0.492 11 K N 0.476 120.621 120.400 -0.425 0.000 2.297 11 K HA 0.468 5.059 4.320 0.452 0.000 0.286 11 K C -1.500 174.907 176.600 -0.322 0.000 1.053 11 K CA -0.069 55.849 56.287 -0.615 0.000 0.940 11 K CB 0.506 32.565 32.500 -0.736 0.000 1.019 11 K HN 0.348 nan 8.250 nan 0.000 0.475 12 V N 5.499 125.263 119.914 -0.250 0.000 2.398 12 V HA 0.109 4.500 4.120 0.452 0.000 0.282 12 V C -0.196 175.812 176.094 -0.143 0.000 1.014 12 V CA -0.710 61.469 62.300 -0.203 0.000 0.838 12 V CB 0.785 32.476 31.823 -0.220 0.000 1.018 12 V HN 1.070 nan 8.190 nan 0.000 0.432 13 N N 3.853 122.473 118.700 -0.134 0.000 2.776 13 N HA -0.180 4.831 4.740 0.452 0.000 0.249 13 N C 0.872 176.381 175.510 -0.001 0.000 1.111 13 N CA 2.002 55.001 53.050 -0.084 0.000 0.711 13 N CB -0.970 37.436 38.487 -0.134 0.000 1.065 13 N HN 1.400 nan 8.380 nan 0.000 0.556 14 G N -1.346 107.440 108.800 -0.024 0.000 2.659 14 G HA2 -0.196 4.035 3.960 0.452 0.000 0.202 14 G HA3 -0.196 4.035 3.960 0.452 0.000 0.202 14 G C 0.155 175.079 174.900 0.039 0.000 1.186 14 G CA -0.021 45.096 45.100 0.028 0.000 0.783 14 G HN 0.989 nan 8.290 nan 0.000 0.521 15 I N -1.440 119.175 120.570 0.075 0.000 2.525 15 I HA 0.760 5.201 4.170 0.452 0.000 0.301 15 I C -0.040 176.096 176.117 0.032 0.000 0.992 15 I CA -1.657 59.721 61.300 0.130 0.000 1.162 15 I CB 1.246 39.373 38.000 0.211 0.000 1.332 15 I HN 0.027 nan 8.210 nan 0.000 0.458 16 Y N 5.460 125.738 120.300 -0.037 0.000 2.569 16 Y HA 0.267 5.088 4.550 0.451 0.000 0.332 16 Y C 0.322 176.011 175.900 -0.351 0.000 1.120 16 Y CA 0.144 58.107 58.100 -0.228 0.000 1.416 16 Y CB 0.207 38.478 38.460 -0.315 0.000 1.210 16 Y HN 0.308 nan 8.280 nan 0.000 0.528 17 I N 4.530 124.986 120.570 -0.190 0.000 2.474 17 I HA 0.123 4.564 4.170 0.452 0.000 0.294 17 I C -0.497 175.625 176.117 0.009 0.000 1.005 17 I CA -1.439 59.828 61.300 -0.055 0.000 1.113 17 I CB 1.412 39.441 38.000 0.049 0.000 1.289 17 I HN 0.504 nan 8.210 nan 0.000 0.436 18 Y N 8.110 128.423 120.300 0.022 0.000 2.304 18 Y HA 0.481 5.301 4.550 0.450 0.000 0.328 18 Y C -1.029 175.008 175.900 0.228 0.000 1.123 18 Y CA -0.323 57.860 58.100 0.138 0.000 1.218 18 Y CB 0.792 39.375 38.460 0.204 0.000 1.207 18 Y HN 0.453 nan 8.280 nan 0.000 0.495 19 Y N 2.532 122.294 120.300 -0.896 0.000 2.571 19 Y HA 0.583 5.403 4.550 0.450 0.000 0.341 19 Y C -1.771 173.642 175.900 -0.812 0.000 1.076 19 Y CA -1.864 55.830 58.100 -0.677 0.000 1.029 19 Y CB 1.372 39.662 38.460 -0.283 0.000 1.308 19 Y HN 0.576 nan 8.280 nan 0.000 0.461 20 K N 3.374 123.559 120.400 -0.359 0.000 2.507 20 K HA 0.551 5.142 4.320 0.452 0.000 0.253 20 K C -2.162 174.552 176.600 0.190 0.000 0.969 20 K CA -0.754 55.441 56.287 -0.155 0.000 0.908 20 K CB 1.043 33.484 32.500 -0.097 0.000 1.127 20 K HN 0.797 nan 8.250 nan 0.000 0.437 21 L N 6.079 127.404 121.223 0.170 0.000 2.255 21 L HA 0.390 5.001 4.340 0.452 0.000 0.289 21 L C -1.344 175.641 176.870 0.192 0.000 1.046 21 L CA -0.223 54.760 54.840 0.237 0.000 0.816 21 L CB 0.538 42.757 42.059 0.267 0.000 1.197 21 L HN 0.732 nan 8.230 nan 0.000 0.427 22 c N 5.209 123.942 118.600 0.221 0.000 2.203 22 c HA 0.387 5.228 4.570 0.452 0.000 0.325 22 c C 0.557 174.719 174.090 0.120 0.000 1.156 22 c CA -1.134 55.299 56.329 0.174 0.000 1.597 22 c CB -0.747 41.901 42.510 0.230 0.000 2.148 22 c HN 0.698 nan 8.230 nan 0.000 0.472 23 K N 1.895 122.351 120.400 0.094 0.000 2.237 23 K HA 0.526 5.117 4.320 0.452 0.000 0.270 23 K C 0.265 176.891 176.600 0.043 0.000 1.015 23 K CA 0.082 56.406 56.287 0.063 0.000 0.949 23 K CB 0.914 33.451 32.500 0.061 0.000 0.976 23 K HN 0.759 nan 8.250 nan 0.000 0.472 24 A N 3.970 126.802 122.820 0.021 0.000 2.301 24 A HA 0.321 4.912 4.320 0.452 0.000 0.312 24 A C -1.807 175.782 177.584 0.007 0.000 1.182 24 A CA -1.602 50.441 52.037 0.010 0.000 0.826 24 A CB 0.569 19.564 19.000 -0.008 0.000 1.134 24 A HN 0.495 nan 8.150 nan 0.000 0.501 25 P HA -0.177 nan 4.420 nan 0.000 0.218 25 P C 0.168 177.468 177.300 0.000 0.000 1.154 25 P CA 1.494 64.598 63.100 0.006 0.000 0.872 25 P CB 0.276 31.979 31.700 0.005 0.000 0.790 26 E N -0.565 119.631 120.200 -0.006 0.000 3.588 26 E HA 0.090 4.711 4.350 0.452 0.000 0.213 26 E C -0.390 176.198 176.600 -0.019 0.000 1.168 26 E CA -0.318 56.075 56.400 -0.012 0.000 1.254 26 E CB 0.113 29.805 29.700 -0.014 0.000 1.302 26 E HN 0.320 nan 8.360 nan 0.000 0.429 27 E N 1.921 122.110 120.200 -0.018 0.000 2.708 27 E HA -0.138 4.483 4.350 0.452 0.000 0.260 27 E C 0.312 176.892 176.600 -0.034 0.000 0.937 27 E CA 0.922 57.304 56.400 -0.030 0.000 0.953 27 E CB 0.555 30.236 29.700 -0.031 0.000 0.915 27 E HN 0.277 nan 8.360 nan 0.000 0.487 28 K N 1.768 122.142 120.400 -0.043 0.000 2.502 28 K HA 0.305 4.895 4.320 0.452 0.000 0.211 28 K C -0.560 176.022 176.600 -0.030 0.000 1.259 28 K CA 0.144 56.409 56.287 -0.038 0.000 0.983 28 K CB 1.404 33.876 32.500 -0.045 0.000 1.054 28 K HN 0.419 nan 8.250 nan 0.000 0.572 29 A N 1.533 124.327 122.820 -0.044 0.000 2.565 29 A HA 0.419 5.009 4.320 0.452 0.000 0.298 29 A C -1.726 175.822 177.584 -0.060 0.000 1.062 29 A CA -0.776 51.255 52.037 -0.010 0.000 0.723 29 A CB 1.213 20.221 19.000 0.014 0.000 1.282 29 A HN 0.004 nan 8.150 nan 0.000 0.400 30 K N 1.315 121.661 120.400 -0.090 0.000 2.263 30 K HA 0.505 5.096 4.320 0.452 0.000 0.272 30 K C -1.205 175.323 176.600 -0.121 0.000 1.033 30 K CA -0.586 55.569 56.287 -0.220 0.000 0.884 30 K CB 1.719 33.883 32.500 -0.561 0.000 1.107 30 K HN 0.568 nan 8.250 nan 0.000 0.460 31 L N 4.264 125.429 121.223 -0.097 0.000 2.282 31 L HA 0.459 5.070 4.340 0.452 0.000 0.288 31 L C -0.701 176.118 176.870 -0.085 0.000 1.033 31 L CA -0.246 54.574 54.840 -0.034 0.000 0.807 31 L CB 1.319 43.335 42.059 -0.071 0.000 1.209 31 L HN 0.660 nan 8.230 nan 0.000 0.423 32 M N 4.351 123.925 119.600 -0.043 0.000 2.363 32 M HA 0.556 5.307 4.480 0.452 0.000 0.343 32 M C -0.554 175.704 176.300 -0.070 0.000 1.165 32 M CA -0.313 54.964 55.300 -0.039 0.000 1.046 32 M CB 1.486 34.074 32.600 -0.021 0.000 1.648 32 M HN 0.849 nan 8.290 nan 0.000 0.452 33 T N 2.263 116.774 114.554 -0.071 0.000 2.912 33 T HA 0.702 5.323 4.350 0.452 0.000 0.288 33 T C -0.530 174.163 174.700 -0.011 0.000 1.030 33 T CA -0.975 61.074 62.100 -0.086 0.000 1.020 33 T CB 1.555 70.289 68.868 -0.223 0.000 1.056 33 T HN 0.759 nan 8.240 nan 0.000 0.480 34 M N 3.870 123.421 119.600 -0.082 0.000 2.060 34 M HA 0.262 5.013 4.480 0.452 0.000 0.275 34 M C 0.037 176.249 176.300 -0.146 0.000 0.919 34 M CA -0.762 54.422 55.300 -0.193 0.000 0.970 34 M CB 1.282 33.778 32.600 -0.173 0.000 1.670 34 M HN 0.854 nan 8.290 nan 0.000 0.440 35 H N 1.032 120.048 119.070 -0.090 0.000 2.757 35 H HA 0.439 5.265 4.556 0.450 0.000 0.370 35 H C 0.239 175.697 175.328 0.217 0.000 1.172 35 H CA -0.068 56.016 56.048 0.060 0.000 1.426 35 H CB 0.593 30.433 29.762 0.130 0.000 1.438 35 H HN 0.715 nan 8.280 nan 0.000 0.612 36 G N -0.437 108.727 108.800 0.606 0.000 2.485 36 G HA2 0.454 4.685 3.960 0.452 0.000 0.260 36 G HA3 0.454 4.685 3.960 0.452 0.000 0.260 36 G C 0.408 175.581 174.900 0.455 0.000 1.459 36 G CA 0.038 45.430 45.100 0.487 0.000 1.060 36 G HN 1.068 nan 8.290 nan 0.000 0.546 37 G N -1.249 107.718 108.800 0.278 0.000 1.812 37 G HA2 0.049 4.280 3.960 0.452 0.000 0.053 37 G HA3 0.049 4.280 3.960 0.452 0.000 0.053 37 G C -2.960 171.996 174.900 0.093 0.000 0.844 37 G CA -0.121 45.069 45.100 0.149 0.000 1.151 37 G HN 0.738 nan 8.290 nan 0.000 0.362 38 P HA 0.478 nan 4.420 nan 0.000 0.276 38 P C 0.558 177.819 177.300 -0.066 0.000 1.230 38 P CA 1.773 64.520 63.100 -0.589 0.000 0.776 38 P CB 1.120 32.108 31.700 -1.188 0.000 0.888 39 G N 1.148 109.919 108.800 -0.048 0.000 2.175 39 G HA2 -0.183 4.048 3.960 0.452 0.000 0.182 39 G HA3 -0.183 4.048 3.960 0.452 0.000 0.182 39 G C 0.366 175.251 174.900 -0.025 0.000 1.003 39 G CA -0.228 44.869 45.100 -0.005 0.000 0.666 39 G HN 0.348 nan 8.290 nan 0.000 0.506 40 M N 0.319 119.920 119.600 0.002 0.000 2.306 40 M HA 0.622 5.373 4.480 0.452 0.000 0.211 40 M C 1.357 177.453 176.300 -0.341 0.000 1.261 40 M CA 0.855 56.083 55.300 -0.120 0.000 1.867 40 M CB 0.000 32.546 32.600 -0.090 0.000 1.104 40 M HN 0.756 nan 8.290 nan 0.000 0.901 41 S N -1.569 113.783 115.700 -0.580 0.000 2.661 41 S HA 0.244 4.985 4.470 0.452 0.000 0.268 41 S C 0.219 174.454 174.600 -0.608 0.000 1.162 41 S CA -0.673 57.010 58.200 -0.862 0.000 0.817 41 S CB 0.513 63.498 63.200 -0.359 0.000 1.141 41 S HN 0.775 nan 8.310 nan 0.000 0.477 42 H N 0.150 119.057 119.070 -0.272 0.000 2.495 42 H HA 0.050 4.876 4.556 0.451 0.000 0.287 42 H C 0.651 176.000 175.328 0.036 0.000 1.033 42 H CA 1.659 57.742 56.048 0.059 0.000 1.307 42 H CB -0.857 29.065 29.762 0.266 0.000 1.401 42 H HN 0.632 nan 8.280 nan 0.000 0.555 43 D N 1.657 121.633 120.400 -0.707 0.000 2.192 43 D HA -0.270 4.641 4.640 0.452 0.000 0.189 43 D C 1.665 177.937 176.300 -0.046 0.000 1.007 43 D CA 2.235 55.967 54.000 -0.447 0.000 0.859 43 D CB -0.814 39.861 40.800 -0.207 0.000 0.936 43 D HN 0.748 nan 8.370 nan 0.000 0.447 44 Y N -0.303 119.985 120.300 -0.019 0.000 2.584 44 Y HA 0.267 5.085 4.550 0.447 0.000 0.317 44 Y C 0.855 177.009 175.900 0.422 0.000 1.208 44 Y CA 0.173 58.386 58.100 0.189 0.000 1.299 44 Y CB -0.504 37.993 38.460 0.062 0.000 1.047 44 Y HN 0.035 nan 8.280 nan 0.000 0.506 45 L N -0.403 120.773 121.223 -0.078 0.000 2.966 45 L HA 0.178 4.789 4.340 0.452 0.000 0.262 45 L C 1.621 178.561 176.870 0.116 0.000 1.165 45 L CA -0.076 54.707 54.840 -0.095 0.000 0.978 45 L CB 0.148 42.162 42.059 -0.075 0.000 1.337 45 L HN 0.259 nan 8.230 nan 0.000 0.563 46 L N 0.464 121.686 121.223 -0.001 0.000 2.189 46 L HA -0.242 4.369 4.340 0.452 0.000 0.214 46 L C 2.733 179.550 176.870 -0.088 0.000 1.097 46 L CA 1.787 56.510 54.840 -0.194 0.000 0.764 46 L CB -0.477 41.514 42.059 -0.115 0.000 0.900 46 L HN 0.445 nan 8.230 nan 0.000 0.436 47 S N -0.268 115.231 115.700 -0.335 0.000 2.440 47 S HA -0.165 4.576 4.470 0.452 0.000 0.238 47 S C 1.693 176.128 174.600 -0.274 0.000 1.010 47 S CA 0.853 58.685 58.200 -0.613 0.000 0.972 47 S CB -0.472 61.701 63.200 -1.711 0.000 0.774 47 S HN 0.300 nan 8.310 nan 0.000 0.501 48 L N 1.329 122.501 121.223 -0.084 0.000 2.551 48 L HA 0.259 4.869 4.340 0.452 0.000 0.228 48 L C 2.575 179.530 176.870 0.142 0.000 1.153 48 L CA 0.817 55.694 54.840 0.061 0.000 0.851 48 L CB -0.749 41.381 42.059 0.119 0.000 0.959 48 L HN 0.320 nan 8.230 nan 0.000 0.451 49 R N 0.031 120.652 120.500 0.201 0.000 2.120 49 R HA -0.183 4.428 4.340 0.452 0.000 0.234 49 R C 1.524 177.873 176.300 0.082 0.000 1.123 49 R CA 1.362 57.581 56.100 0.199 0.000 0.975 49 R CB -0.098 30.285 30.300 0.137 0.000 0.866 49 R HN 0.317 nan 8.270 nan 0.000 0.446 50 D N 0.450 120.867 120.400 0.028 0.000 2.239 50 D HA -0.236 4.675 4.640 0.452 0.000 0.202 50 D C 1.563 177.861 176.300 -0.003 0.000 0.993 50 D CA 1.379 55.381 54.000 0.003 0.000 0.874 50 D CB -0.146 40.641 40.800 -0.022 0.000 0.922 50 D HN 0.384 nan 8.370 nan 0.000 0.464 51 M N 0.269 119.865 119.600 -0.007 0.000 2.632 51 M HA -0.085 4.666 4.480 0.452 0.000 0.256 51 M C 1.850 178.134 176.300 -0.026 0.000 1.080 51 M CA 1.058 56.338 55.300 -0.034 0.000 1.084 51 M CB -0.345 32.219 32.600 -0.060 0.000 1.439 51 M HN 0.097 nan 8.290 nan 0.000 0.509 52 T N -1.806 112.751 114.554 0.004 0.000 2.915 52 T HA -0.089 4.532 4.350 0.452 0.000 0.269 52 T C 1.383 176.081 174.700 -0.003 0.000 1.071 52 T CA 0.774 62.879 62.100 0.009 0.000 1.132 52 T CB -0.296 68.595 68.868 0.039 0.000 0.878 52 T HN 0.404 nan 8.240 nan 0.000 0.479 53 K N 1.211 121.608 120.400 -0.005 0.000 2.546 53 K HA 0.128 4.719 4.320 0.452 0.000 0.198 53 K C 0.664 177.250 176.600 -0.023 0.000 1.028 53 K CA 0.232 56.514 56.287 -0.010 0.000 1.150 53 K CB 0.255 32.752 32.500 -0.005 0.000 0.876 53 K HN 0.343 nan 8.250 nan 0.000 0.508 54 E N -0.311 119.869 120.200 -0.034 0.000 2.810 54 E HA 0.090 4.711 4.350 0.452 0.000 0.214 54 E C 0.416 176.982 176.600 -0.057 0.000 0.980 54 E CA -0.066 56.305 56.400 -0.049 0.000 1.159 54 E CB 1.218 30.880 29.700 -0.065 0.000 1.047 54 E HN 0.347 nan 8.360 nan 0.000 0.484 55 G N 1.996 110.769 108.800 -0.045 0.000 2.225 55 G HA2 -0.266 3.965 3.960 0.452 0.000 0.264 55 G HA3 -0.266 3.965 3.960 0.452 0.000 0.264 55 G C 0.133 174.995 174.900 -0.063 0.000 1.060 55 G CA 0.201 45.272 45.100 -0.047 0.000 0.833 55 G HN 0.266 nan 8.290 nan 0.000 0.498 56 I N 1.286 121.817 120.570 -0.065 0.000 2.493 56 I HA 0.220 4.661 4.170 0.452 0.000 0.279 56 I C 0.334 176.413 176.117 -0.063 0.000 1.045 56 I CA -0.697 60.552 61.300 -0.086 0.000 1.106 56 I CB 1.701 39.629 38.000 -0.119 0.000 1.216 56 I HN 0.016 nan 8.210 nan 0.000 0.459 57 T N 5.372 119.887 114.554 -0.065 0.000 2.870 57 T HA 0.263 4.884 4.350 0.452 0.000 0.300 57 T C 0.133 174.795 174.700 -0.064 0.000 0.989 57 T CA -0.133 61.943 62.100 -0.041 0.000 1.139 57 T CB 1.050 69.887 68.868 -0.051 0.000 0.920 57 T HN 0.181 nan 8.240 nan 0.000 0.537 58 V N 5.277 125.174 119.914 -0.029 0.000 2.357 58 V HA 0.368 4.759 4.120 0.452 0.000 0.284 58 V C -0.169 175.847 176.094 -0.129 0.000 1.018 58 V CA -0.966 61.246 62.300 -0.146 0.000 0.841 58 V CB 1.320 33.016 31.823 -0.212 0.000 0.991 58 V HN 0.690 nan 8.190 nan 0.000 0.437 59 L N 6.380 127.523 121.223 -0.134 0.000 2.260 59 L HA 0.644 5.255 4.340 0.452 0.000 0.289 59 L C -0.926 175.879 176.870 -0.108 0.000 1.057 59 L CA 0.488 55.347 54.840 0.031 0.000 0.811 59 L CB 0.219 42.412 42.059 0.223 0.000 1.184 59 L HN 0.408 nan 8.230 nan 0.000 0.429 60 F N 5.662 125.691 119.950 0.132 0.000 2.470 60 F HA 0.697 5.492 4.527 0.446 0.000 0.329 60 F C -0.403 175.462 175.800 0.109 0.000 1.072 60 F CA -0.139 57.925 58.000 0.107 0.000 0.989 60 F CB 1.548 40.566 39.000 0.029 0.000 1.193 60 F HN 0.574 nan 8.300 nan 0.000 0.481 61 Y N -1.205 119.187 120.300 0.154 0.000 2.620 61 Y HA 0.475 5.295 4.550 0.451 0.000 0.331 61 Y C -2.231 173.847 175.900 0.297 0.000 1.173 61 Y CA -1.855 56.301 58.100 0.094 0.000 1.076 61 Y CB 0.695 39.184 38.460 0.048 0.000 1.336 61 Y HN 0.404 nan 8.280 nan 0.000 0.459 62 D N 3.252 123.830 120.400 0.297 0.000 2.317 62 D HA 0.252 5.163 4.640 0.452 0.000 0.234 62 D C -0.532 175.903 176.300 0.224 0.000 1.112 62 D CA -0.205 53.957 54.000 0.270 0.000 0.840 62 D CB 1.591 42.515 40.800 0.206 0.000 1.078 62 D HN 0.642 nan 8.370 nan 0.000 0.486 63 Q N 0.872 120.724 119.800 0.086 0.000 2.540 63 Q HA 0.131 4.742 4.340 0.452 0.000 0.256 63 Q C 0.265 176.255 176.000 -0.016 0.000 1.084 63 Q CA -0.355 55.435 55.803 -0.020 0.000 0.956 63 Q CB 0.301 28.842 28.738 -0.329 0.000 1.303 63 Q HN 0.523 nan 8.270 nan 0.000 0.509 64 F N -0.653 119.389 119.950 0.154 0.000 2.623 64 F HA 0.136 4.935 4.527 0.453 0.000 0.381 64 F C 1.347 177.146 175.800 -0.001 0.000 1.081 64 F CA 0.199 58.277 58.000 0.130 0.000 1.293 64 F CB -0.239 38.916 39.000 0.258 0.000 1.006 64 F HN 0.731 nan 8.300 nan 0.000 0.578 65 G N 1.787 110.697 108.800 0.185 0.000 2.205 65 G HA2 -0.328 3.903 3.960 0.452 0.000 0.269 65 G HA3 -0.328 3.903 3.960 0.452 0.000 0.269 65 G C 0.004 174.892 174.900 -0.019 0.000 0.977 65 G CA 0.140 45.280 45.100 0.067 0.000 0.652 65 G HN 1.009 nan 8.290 nan 0.000 0.539 66 C N -0.358 118.916 119.300 -0.042 0.000 2.358 66 C HA 0.828 5.558 4.460 0.452 0.000 0.354 66 C C 2.146 177.047 174.990 -0.148 0.000 1.183 66 C CA 0.276 59.251 59.018 -0.072 0.000 2.150 66 C CB 0.789 28.521 27.740 -0.012 0.000 2.361 66 C HN 1.707 nan 8.230 nan 0.000 0.535 67 G N 2.456 111.017 108.800 -0.398 0.000 2.684 67 G HA2 -0.353 3.878 3.960 0.452 0.000 0.358 67 G HA3 -0.353 3.878 3.960 0.452 0.000 0.358 67 G C 1.068 175.635 174.900 -0.555 0.000 1.164 67 G CA 1.564 46.020 45.100 -1.074 0.000 0.935 67 G HN 0.821 nan 8.290 nan 0.000 0.574 68 R N 0.619 120.929 120.500 -0.317 0.000 2.189 68 R HA 0.351 4.962 4.340 0.452 0.000 0.203 68 R C 1.591 178.056 176.300 0.275 0.000 1.012 68 R CA 0.570 56.664 56.100 -0.011 0.000 1.015 68 R CB 0.007 30.228 30.300 -0.131 0.000 0.938 68 R HN 0.339 nan 8.270 nan 0.000 0.472 69 S N 1.640 117.473 115.700 0.221 0.000 2.576 69 S HA -0.018 4.723 4.470 0.452 0.000 0.272 69 S C 0.192 174.927 174.600 0.224 0.000 1.352 69 S CA -0.372 57.956 58.200 0.214 0.000 1.021 69 S CB 0.598 63.905 63.200 0.178 0.000 0.887 69 S HN 0.265 nan 8.310 nan 0.000 0.542 70 E N 0.816 121.155 120.200 0.232 0.000 2.349 70 E HA 0.258 4.879 4.350 0.452 0.000 0.262 70 E C -0.382 176.362 176.600 0.240 0.000 1.088 70 E CA -0.721 55.825 56.400 0.243 0.000 0.899 70 E CB 0.661 30.516 29.700 0.257 0.000 1.044 70 E HN 0.617 nan 8.360 nan 0.000 0.420 71 E N 2.847 123.188 120.200 0.236 0.000 2.229 71 E HA 0.193 4.814 4.350 0.452 0.000 0.283 71 E C -1.925 174.852 176.600 0.295 0.000 1.030 71 E CA -2.155 54.417 56.400 0.287 0.000 0.836 71 E CB 0.803 30.685 29.700 0.304 0.000 1.068 71 E HN 0.426 nan 8.360 nan 0.000 0.401 72 P HA 0.145 nan 4.420 nan 0.000 0.306 72 P C -0.827 176.592 177.300 0.199 0.000 1.309 72 P CA -0.476 62.739 63.100 0.191 0.000 0.759 72 P CB 0.533 32.250 31.700 0.028 0.000 1.314 73 D N -0.842 119.564 120.400 0.010 0.000 2.455 73 D HA -0.037 4.874 4.640 0.452 0.000 0.241 73 D C 1.532 177.724 176.300 -0.180 0.000 1.138 73 D CA 0.298 54.254 54.000 -0.073 0.000 0.877 73 D CB 0.467 41.201 40.800 -0.110 0.000 1.187 73 D HN 0.191 nan 8.370 nan 0.000 0.451 74 Q N 1.374 120.922 119.800 -0.420 0.000 2.268 74 Q HA -0.227 4.384 4.340 0.452 0.000 0.210 74 Q C 1.859 177.586 176.000 -0.454 0.000 0.988 74 Q CA 1.515 56.772 55.803 -0.911 0.000 0.883 74 Q CB -0.073 28.236 28.738 -0.715 0.000 0.911 74 Q HN 0.678 nan 8.270 nan 0.000 0.430 75 S N -0.006 115.539 115.700 -0.259 0.000 2.469 75 S HA -0.106 4.635 4.470 0.452 0.000 0.238 75 S C 1.357 175.855 174.600 -0.170 0.000 0.998 75 S CA 0.842 58.943 58.200 -0.165 0.000 0.957 75 S CB 0.019 63.142 63.200 -0.129 0.000 0.764 75 S HN 0.241 nan 8.310 nan 0.000 0.514 76 K N 0.272 120.512 120.400 -0.267 0.000 2.387 76 K HA 0.297 4.888 4.320 0.452 0.000 0.198 76 K C -0.496 175.851 176.600 -0.422 0.000 1.022 76 K CA -0.214 55.731 56.287 -0.570 0.000 1.128 76 K CB -0.020 31.699 32.500 -1.301 0.000 0.853 76 K HN 0.463 nan 8.250 nan 0.000 0.523 77 F N 2.344 122.103 119.950 -0.318 0.000 2.666 77 F HA 0.012 4.811 4.527 0.453 0.000 0.362 77 F C 0.762 176.654 175.800 0.154 0.000 1.190 77 F CA -0.388 57.618 58.000 0.011 0.000 1.328 77 F CB -0.020 39.070 39.000 0.149 0.000 1.682 77 F HN -0.035 nan 8.300 nan 0.000 0.623 78 T N -3.627 111.106 114.554 0.299 0.000 2.896 78 T HA 0.416 5.037 4.350 0.452 0.000 0.297 78 T C 0.884 175.799 174.700 0.358 0.000 1.108 78 T CA -0.731 61.544 62.100 0.291 0.000 1.004 78 T CB 1.566 70.549 68.868 0.193 0.000 1.159 78 T HN 0.146 nan 8.240 nan 0.000 0.499 79 I N 0.707 121.418 120.570 0.235 0.000 2.226 79 I HA -0.131 4.310 4.170 0.452 0.000 0.245 79 I C 2.003 178.240 176.117 0.199 0.000 1.100 79 I CA 1.363 62.761 61.300 0.162 0.000 1.374 79 I CB -0.293 37.633 38.000 -0.124 0.000 1.057 79 I HN 0.687 nan 8.210 nan 0.000 0.413 80 D N 0.026 120.549 120.400 0.206 0.000 2.133 80 D HA -0.258 4.653 4.640 0.452 0.000 0.195 80 D C 1.933 178.354 176.300 0.201 0.000 0.997 80 D CA 1.449 55.561 54.000 0.186 0.000 0.840 80 D CB -0.350 40.551 40.800 0.169 0.000 0.947 80 D HN 0.368 nan 8.370 nan 0.000 0.452 81 Y N 1.145 121.504 120.300 0.098 0.000 2.200 81 Y HA -0.049 4.772 4.550 0.452 0.000 0.290 81 Y C 2.334 178.333 175.900 0.166 0.000 1.137 81 Y CA 1.827 59.958 58.100 0.051 0.000 1.163 81 Y CB -0.540 37.837 38.460 -0.138 0.000 0.988 81 Y HN -0.035 nan 8.280 nan 0.000 0.518 82 G N -0.391 108.602 108.800 0.322 0.000 2.440 82 G HA2 -0.255 3.976 3.960 0.452 0.000 0.218 82 G HA3 -0.255 3.976 3.960 0.452 0.000 0.218 82 G C 1.719 176.712 174.900 0.156 0.000 1.154 82 G CA 1.574 46.867 45.100 0.322 0.000 0.767 82 G HN 0.354 nan 8.290 nan 0.000 0.552 83 V N 0.961 120.980 119.914 0.175 0.000 2.233 83 V HA -0.181 4.210 4.120 0.452 0.000 0.247 83 V C 2.831 179.062 176.094 0.229 0.000 1.050 83 V CA 2.148 64.607 62.300 0.265 0.000 1.010 83 V CB -0.490 31.474 31.823 0.235 0.000 0.637 83 V HN 0.303 nan 8.190 nan 0.000 0.444 84 E N 0.040 120.302 120.200 0.103 0.000 2.097 84 E HA -0.290 4.331 4.350 0.452 0.000 0.196 84 E C 2.174 178.698 176.600 -0.127 0.000 1.000 84 E CA 1.756 58.158 56.400 0.003 0.000 0.804 84 E CB -0.344 29.319 29.700 -0.061 0.000 0.740 84 E HN 0.791 nan 8.360 nan 0.000 0.454 85 E N 0.520 120.590 120.200 -0.216 0.000 2.085 85 E HA -0.174 4.447 4.350 0.452 0.000 0.194 85 E C 1.995 178.488 176.600 -0.178 0.000 0.994 85 E CA 1.178 57.445 56.400 -0.221 0.000 0.801 85 E CB -0.047 29.555 29.700 -0.163 0.000 0.743 85 E HN 0.208 nan 8.360 nan 0.000 0.453 86 A N 0.882 123.664 122.820 -0.064 0.000 1.877 86 A HA -0.251 4.340 4.320 0.452 0.000 0.216 86 A C 2.095 179.597 177.584 -0.136 0.000 1.186 86 A CA 1.888 53.851 52.037 -0.123 0.000 0.620 86 A CB -0.694 18.316 19.000 0.017 0.000 0.822 86 A HN 0.348 nan 8.150 nan 0.000 0.443 87 E N 0.385 120.594 120.200 0.016 0.000 2.017 87 E HA -0.085 4.536 4.350 0.452 0.000 0.193 87 E C 2.059 178.472 176.600 -0.313 0.000 0.997 87 E CA 1.921 58.201 56.400 -0.201 0.000 0.804 87 E CB -0.700 28.639 29.700 -0.603 0.000 0.757 87 E HN 0.431 nan 8.360 nan 0.000 0.448 88 A N 0.373 123.024 122.820 -0.281 0.000 1.986 88 A HA -0.190 4.401 4.320 0.452 0.000 0.220 88 A C 2.281 179.665 177.584 -0.333 0.000 1.171 88 A CA 1.778 53.649 52.037 -0.277 0.000 0.640 88 A CB -0.829 18.033 19.000 -0.230 0.000 0.811 88 A HN 0.398 nan 8.150 nan 0.000 0.451 89 L N -0.698 120.291 121.223 -0.389 0.000 2.131 89 L HA -0.003 4.608 4.340 0.452 0.000 0.206 89 L C 2.451 178.982 176.870 -0.566 0.000 1.087 89 L CA 1.954 56.478 54.840 -0.526 0.000 0.767 89 L CB -0.424 41.230 42.059 -0.675 0.000 0.917 89 L HN 0.452 nan 8.230 nan 0.000 0.441 90 R N -1.447 118.795 120.500 -0.431 0.000 2.092 90 R HA -0.138 4.473 4.340 0.452 0.000 0.231 90 R C 2.352 178.473 176.300 -0.299 0.000 1.119 90 R CA 1.539 57.451 56.100 -0.313 0.000 0.970 90 R CB -0.213 29.998 30.300 -0.149 0.000 0.864 90 R HN 0.448 nan 8.270 nan 0.000 0.440 91 S N 0.371 115.888 115.700 -0.306 0.000 2.356 91 S HA -0.059 4.682 4.470 0.452 0.000 0.219 91 S C 1.831 176.270 174.600 -0.268 0.000 1.036 91 S CA 0.708 58.762 58.200 -0.242 0.000 0.965 91 S CB -0.122 62.935 63.200 -0.239 0.000 0.864 91 S HN 0.233 nan 8.310 nan 0.000 0.471 92 K N 0.705 120.913 120.400 -0.319 0.000 2.442 92 K HA -0.036 4.555 4.320 0.452 0.000 0.199 92 K C 1.505 177.876 176.600 -0.383 0.000 1.044 92 K CA 0.986 57.086 56.287 -0.311 0.000 0.941 92 K CB -0.172 32.133 32.500 -0.325 0.000 0.759 92 K HN 0.462 nan 8.250 nan 0.000 0.472 93 L N -1.710 119.183 121.223 -0.549 0.000 2.586 93 L HA 0.103 4.714 4.340 0.452 0.000 0.204 93 L C 1.316 177.861 176.870 -0.542 0.000 1.053 93 L CA 0.050 54.457 54.840 -0.722 0.000 0.856 93 L CB -0.005 41.274 42.059 -1.300 0.000 1.192 93 L HN -0.076 nan 8.230 nan 0.000 0.484 94 F N -0.143 119.717 119.950 -0.150 0.000 2.720 94 F HA 0.454 5.252 4.527 0.452 0.000 0.301 94 F C 1.661 177.410 175.800 -0.085 0.000 1.103 94 F CA 0.165 58.104 58.000 -0.102 0.000 1.291 94 F CB -0.462 38.480 39.000 -0.097 0.000 1.086 94 F HN 0.151 nan 8.300 nan 0.000 0.592 95 G N 1.665 110.468 108.800 0.004 0.000 2.609 95 G HA2 -0.341 3.890 3.960 0.452 0.000 0.288 95 G HA3 -0.341 3.890 3.960 0.452 0.000 0.288 95 G C 0.917 175.825 174.900 0.013 0.000 1.211 95 G CA 0.427 45.519 45.100 -0.012 0.000 0.963 95 G HN 0.266 nan 8.290 nan 0.000 0.541 96 N N 1.971 120.696 118.700 0.042 0.000 2.236 96 N HA 0.123 5.134 4.740 0.452 0.000 0.196 96 N C 0.726 176.286 175.510 0.083 0.000 1.114 96 N CA 0.662 53.755 53.050 0.072 0.000 0.859 96 N CB 0.819 39.336 38.487 0.050 0.000 0.982 96 N HN 0.811 nan 8.380 nan 0.000 0.493 97 E N 1.993 122.235 120.200 0.071 0.000 2.414 97 E HA 0.003 4.623 4.350 0.452 0.000 0.263 97 E C -0.520 176.102 176.600 0.036 0.000 1.000 97 E CA 0.030 56.454 56.400 0.039 0.000 0.914 97 E CB 0.676 30.387 29.700 0.018 0.000 0.948 97 E HN -0.005 nan 8.360 nan 0.000 0.444 98 K N 3.147 123.545 120.400 -0.004 0.000 2.276 98 K HA 0.207 4.798 4.320 0.452 0.000 0.283 98 K C -0.138 176.407 176.600 -0.092 0.000 1.044 98 K CA -0.513 55.756 56.287 -0.029 0.000 0.944 98 K CB 1.240 33.699 32.500 -0.068 0.000 1.012 98 K HN 0.410 nan 8.250 nan 0.000 0.472 99 V N -0.335 119.518 119.914 -0.100 0.000 3.164 99 V HA 0.594 4.985 4.120 0.452 0.000 0.313 99 V C -0.839 175.144 176.094 -0.186 0.000 1.188 99 V CA -1.154 61.072 62.300 -0.122 0.000 1.058 99 V CB 1.008 32.750 31.823 -0.135 0.000 1.110 99 V HN 0.485 nan 8.190 nan 0.000 0.453 100 F N 1.138 121.046 119.950 -0.071 0.000 2.420 100 F HA 0.730 5.532 4.527 0.457 0.000 0.342 100 F C -0.194 175.576 175.800 -0.051 0.000 1.113 100 F CA -0.394 57.589 58.000 -0.028 0.000 1.059 100 F CB 1.748 40.738 39.000 -0.018 0.000 1.128 100 F HN 0.445 nan 8.300 nan 0.000 0.475 101 L N 5.938 127.220 121.223 0.099 0.000 2.317 101 L HA 0.620 5.230 4.340 0.452 0.000 0.281 101 L C -0.818 176.077 176.870 0.042 0.000 1.024 101 L CA -0.414 54.427 54.840 0.002 0.000 0.810 101 L CB 1.249 43.252 42.059 -0.093 0.000 1.240 101 L HN 0.633 nan 8.230 nan 0.000 0.427 102 M N 3.822 123.418 119.600 -0.005 0.000 2.501 102 M HA 0.773 5.524 4.480 0.452 0.000 0.293 102 M C -1.095 175.189 176.300 -0.028 0.000 1.192 102 M CA -0.359 54.940 55.300 -0.002 0.000 0.886 102 M CB 2.099 34.695 32.600 -0.007 0.000 1.710 102 M HN 0.712 nan 8.290 nan 0.000 0.457 103 G N 1.065 109.858 108.800 -0.012 0.000 2.718 103 G HA2 0.541 4.772 3.960 0.452 0.000 0.295 103 G HA3 0.541 4.772 3.960 0.452 0.000 0.295 103 G C -2.135 172.770 174.900 0.009 0.000 1.421 103 G CA -0.393 44.692 45.100 -0.026 0.000 0.902 103 G HN 0.654 nan 8.290 nan 0.000 0.501 104 S N 0.589 116.310 115.700 0.034 0.000 2.478 104 S HA 0.670 5.411 4.470 0.452 0.000 0.312 104 S C 0.806 175.523 174.600 0.194 0.000 1.094 104 S CA 0.804 59.053 58.200 0.082 0.000 1.081 104 S CB 1.054 64.316 63.200 0.103 0.000 1.007 104 S HN 2.002 nan 8.310 nan 0.000 0.475 105 S N 3.711 119.539 115.700 0.214 0.000 4.138 105 S HA -0.360 4.381 4.470 0.452 0.000 0.574 105 S C 0.961 175.706 174.600 0.242 0.000 1.895 105 S CA 1.827 60.237 58.200 0.349 0.000 4.239 105 S CB -1.968 61.541 63.200 0.516 0.000 0.264 105 S HN 1.249 nan 8.310 nan 0.000 0.489 106 Y N 2.156 122.528 120.300 0.120 0.000 2.165 106 Y HA -0.014 4.806 4.550 0.451 0.000 0.286 106 Y C 2.367 178.261 175.900 -0.010 0.000 1.155 106 Y CA 2.454 60.570 58.100 0.027 0.000 1.164 106 Y CB -1.100 37.364 38.460 0.007 0.000 0.978 106 Y HN 0.514 nan 8.280 nan 0.000 0.513 107 G N -0.364 108.373 108.800 -0.105 0.000 2.450 107 G HA2 -0.255 3.976 3.960 0.452 0.000 0.220 107 G HA3 -0.255 3.976 3.960 0.452 0.000 0.220 107 G C 1.743 176.540 174.900 -0.170 0.000 1.130 107 G CA 0.790 45.747 45.100 -0.239 0.000 0.760 107 G HN 0.624 nan 8.290 nan 0.000 0.557 108 G N 1.102 109.872 108.800 -0.050 0.000 2.434 108 G HA2 0.076 4.307 3.960 0.452 0.000 0.214 108 G HA3 0.076 4.307 3.960 0.452 0.000 0.214 108 G C 2.099 177.004 174.900 0.009 0.000 1.202 108 G CA 1.492 46.596 45.100 0.007 0.000 0.788 108 G HN 0.599 nan 8.290 nan 0.000 0.539 109 A N 0.411 123.238 122.820 0.012 0.000 1.917 109 A HA -0.048 4.543 4.320 0.452 0.000 0.219 109 A C 2.398 179.925 177.584 -0.096 0.000 1.182 109 A CA 1.902 53.986 52.037 0.079 0.000 0.633 109 A CB -0.527 18.484 19.000 0.019 0.000 0.819 109 A HN 0.474 nan 8.150 nan 0.000 0.448 110 L N -0.327 120.667 121.223 -0.382 0.000 1.994 110 L HA -0.076 4.535 4.340 0.452 0.000 0.208 110 L C 2.733 179.561 176.870 -0.071 0.000 1.071 110 L CA 2.328 56.944 54.840 -0.373 0.000 0.745 110 L CB -0.809 40.870 42.059 -0.634 0.000 0.892 110 L HN 0.349 nan 8.230 nan 0.000 0.431 111 A N -0.487 122.296 122.820 -0.062 0.000 1.917 111 A HA -0.223 4.368 4.320 0.452 0.000 0.219 111 A C 2.289 179.961 177.584 0.145 0.000 1.182 111 A CA 2.212 54.270 52.037 0.034 0.000 0.633 111 A CB -1.028 17.970 19.000 -0.003 0.000 0.819 111 A HN 0.529 nan 8.150 nan 0.000 0.448 112 L N -0.911 120.400 121.223 0.146 0.000 2.012 112 L HA -0.231 4.380 4.340 0.452 0.000 0.210 112 L C 3.147 180.146 176.870 0.215 0.000 1.073 112 L CA 1.206 56.158 54.840 0.187 0.000 0.748 112 L CB -0.574 41.620 42.059 0.224 0.000 0.891 112 L HN 0.450 nan 8.230 nan 0.000 0.431 113 A N -0.801 122.182 122.820 0.272 0.000 1.908 113 A HA -0.315 4.276 4.320 0.452 0.000 0.218 113 A C 2.199 179.884 177.584 0.168 0.000 1.181 113 A CA 1.845 54.039 52.037 0.261 0.000 0.627 113 A CB -1.038 18.149 19.000 0.312 0.000 0.818 113 A HN 0.516 nan 8.150 nan 0.000 0.445 114 Y N 0.486 120.838 120.300 0.086 0.000 2.165 114 Y HA -0.129 4.693 4.550 0.453 0.000 0.286 114 Y C 2.610 178.568 175.900 0.098 0.000 1.155 114 Y CA 1.506 59.674 58.100 0.114 0.000 1.164 114 Y CB -0.331 38.207 38.460 0.130 0.000 0.978 114 Y HN 0.319 nan 8.280 nan 0.000 0.513 115 A N -0.810 122.177 122.820 0.278 0.000 1.969 115 A HA -0.130 4.461 4.320 0.452 0.000 0.218 115 A C 2.256 179.864 177.584 0.040 0.000 1.169 115 A CA 1.690 53.836 52.037 0.181 0.000 0.635 115 A CB -1.210 17.890 19.000 0.167 0.000 0.810 115 A HN 0.347 nan 8.150 nan 0.000 0.445 116 V N -0.163 119.759 119.914 0.014 0.000 2.490 116 V HA -0.208 4.183 4.120 0.452 0.000 0.250 116 V C 2.407 178.422 176.094 -0.131 0.000 1.061 116 V CA 2.403 64.680 62.300 -0.038 0.000 1.064 116 V CB -0.433 31.382 31.823 -0.013 0.000 0.670 116 V HN 0.714 nan 8.190 nan 0.000 0.461 117 K N -1.741 118.495 120.400 -0.274 0.000 2.399 117 K HA 0.067 4.658 4.320 0.452 0.000 0.196 117 K C 0.249 176.492 176.600 -0.595 0.000 1.103 117 K CA 0.146 56.135 56.287 -0.498 0.000 0.986 117 K CB 0.643 32.681 32.500 -0.770 0.000 0.952 117 K HN 0.449 nan 8.250 nan 0.000 0.541 118 Y N 1.575 121.710 120.300 -0.274 0.000 2.578 118 Y HA 0.174 4.994 4.550 0.450 0.000 0.317 118 Y C 0.899 176.758 175.900 -0.069 0.000 0.940 118 Y CA -0.791 57.148 58.100 -0.269 0.000 1.174 118 Y CB 0.572 38.538 38.460 -0.823 0.000 1.198 118 Y HN 0.136 nan 8.280 nan 0.000 0.597 119 Q N -1.199 118.647 119.800 0.076 0.000 2.389 119 Q HA -0.052 4.559 4.340 0.452 0.000 0.204 119 Q C 0.108 176.136 176.000 0.045 0.000 0.944 119 Q CA 1.252 57.109 55.803 0.090 0.000 0.908 119 Q CB 0.180 28.941 28.738 0.039 0.000 1.002 119 Q HN 0.214 nan 8.270 nan 0.000 0.493 120 D N 0.439 120.837 120.400 -0.004 0.000 2.363 120 D HA -0.070 4.840 4.640 0.452 0.000 0.220 120 D C 0.867 177.060 176.300 -0.178 0.000 0.994 120 D CA 0.602 54.533 54.000 -0.114 0.000 0.890 120 D CB 0.137 40.827 40.800 -0.183 0.000 0.906 120 D HN 0.438 nan 8.370 nan 0.000 0.530 121 H N -0.522 118.579 119.070 0.052 0.000 2.652 121 H HA 0.281 5.108 4.556 0.451 0.000 0.274 121 H C 0.294 175.646 175.328 0.040 0.000 1.021 121 H CA 0.091 56.169 56.048 0.051 0.000 1.187 121 H CB 1.392 31.205 29.762 0.084 0.000 1.505 121 H HN 0.054 nan 8.280 nan 0.000 0.530 122 L N 0.413 121.700 121.223 0.106 0.000 2.362 122 L HA 0.294 4.905 4.340 0.452 0.000 0.271 122 L C 1.122 177.878 176.870 -0.190 0.000 1.002 122 L CA -0.518 54.307 54.840 -0.026 0.000 0.818 122 L CB 2.770 44.861 42.059 0.052 0.000 1.298 122 L HN -0.193 nan 8.230 nan 0.000 0.420 123 K N 1.075 121.208 120.400 -0.444 0.000 2.262 123 K HA 0.237 4.828 4.320 0.452 0.000 0.200 123 K C 0.557 176.747 176.600 -0.684 0.000 1.049 123 K CA 0.385 56.313 56.287 -0.599 0.000 0.979 123 K CB 0.543 32.531 32.500 -0.853 0.000 0.773 123 K HN 0.806 nan 8.250 nan 0.000 0.474 124 G N 0.660 109.009 108.800 -0.753 0.000 2.646 124 G HA2 0.464 4.695 3.960 0.452 0.000 0.291 124 G HA3 0.464 4.695 3.960 0.452 0.000 0.291 124 G C -2.363 172.601 174.900 0.107 0.000 1.445 124 G CA -0.743 44.244 45.100 -0.188 0.000 0.814 124 G HN 0.009 nan 8.290 nan 0.000 0.495 125 L N 0.328 121.706 121.223 0.258 0.000 2.386 125 L HA 0.877 5.488 4.340 0.452 0.000 0.271 125 L C -1.138 175.821 176.870 0.148 0.000 0.993 125 L CA -0.854 54.095 54.840 0.182 0.000 0.819 125 L CB 1.685 43.817 42.059 0.120 0.000 1.294 125 L HN 0.480 nan 8.230 nan 0.000 0.414 126 I N 5.430 126.053 120.570 0.088 0.000 2.466 126 I HA 0.504 4.945 4.170 0.452 0.000 0.289 126 I C -1.079 175.039 176.117 0.001 0.000 1.026 126 I CA -0.879 60.412 61.300 -0.016 0.000 1.078 126 I CB 2.091 40.077 38.000 -0.024 0.000 1.249 126 I HN 0.292 nan 8.210 nan 0.000 0.429 127 V N 4.740 124.649 119.914 -0.008 0.000 2.376 127 V HA 0.334 4.725 4.120 0.452 0.000 0.287 127 V C -0.149 175.968 176.094 0.037 0.000 1.015 127 V CA -0.373 61.944 62.300 0.028 0.000 0.834 127 V CB 1.657 33.511 31.823 0.051 0.000 1.001 127 V HN 0.737 nan 8.190 nan 0.000 0.428 128 S N 3.234 118.960 115.700 0.044 0.000 2.438 128 S HA 0.564 5.305 4.470 0.452 0.000 0.316 128 S C 1.014 175.607 174.600 -0.012 0.000 1.084 128 S CA 0.172 58.392 58.200 0.033 0.000 1.107 128 S CB 1.305 64.537 63.200 0.054 0.000 0.981 128 S HN 1.436 nan 8.310 nan 0.000 0.466 129 G N 3.087 111.894 108.800 0.012 0.000 2.361 129 G HA2 -0.214 4.017 3.960 0.452 0.000 0.294 129 G HA3 -0.214 4.017 3.960 0.452 0.000 0.294 129 G C 0.508 175.523 174.900 0.193 0.000 1.004 129 G CA 0.250 45.396 45.100 0.077 0.000 0.870 129 G HN 0.974 nan 8.290 nan 0.000 0.510 130 G N -0.942 107.943 108.800 0.141 0.000 2.509 130 G HA2 0.925 5.156 3.960 0.452 0.000 0.269 130 G HA3 0.925 5.156 3.960 0.452 0.000 0.269 130 G C 0.002 175.009 174.900 0.179 0.000 1.416 130 G CA -0.319 44.877 45.100 0.160 0.000 1.052 130 G HN 1.563 nan 8.290 nan 0.000 0.542 131 L N -4.177 117.166 121.223 0.199 0.000 2.710 131 L HA 0.642 5.253 4.340 0.452 0.000 0.260 131 L C 0.304 177.355 176.870 0.301 0.000 0.993 131 L CA -0.493 54.482 54.840 0.225 0.000 0.877 131 L CB 1.934 44.138 42.059 0.243 0.000 1.461 131 L HN 0.548 nan 8.230 nan 0.000 0.413 132 S N -1.281 114.554 115.700 0.225 0.000 2.578 132 S HA 0.298 5.039 4.470 0.452 0.000 0.228 132 S C 0.404 174.999 174.600 -0.008 0.000 1.022 132 S CA 0.316 58.600 58.200 0.140 0.000 0.967 132 S CB 0.353 63.577 63.200 0.040 0.000 0.914 132 S HN 0.849 nan 8.310 nan 0.000 0.515 133 S N 0.354 116.129 115.700 0.124 0.000 2.720 133 S HA 0.482 5.223 4.470 0.452 0.000 0.278 133 S C 0.534 175.250 174.600 0.193 0.000 1.172 133 S CA -0.538 57.716 58.200 0.089 0.000 1.019 133 S CB 1.362 64.573 63.200 0.019 0.000 1.049 133 S HN 0.035 nan 8.310 nan 0.000 0.483 134 V N 6.406 126.482 119.914 0.269 0.000 2.358 134 V HA 0.005 4.396 4.120 0.452 0.000 0.246 134 V C -0.978 175.206 176.094 0.151 0.000 1.047 134 V CA 1.514 63.955 62.300 0.236 0.000 1.035 134 V CB -1.359 30.625 31.823 0.268 0.000 0.658 134 V HN 0.622 nan 8.190 nan 0.000 0.452 135 P HA -0.188 nan 4.420 nan 0.000 0.215 135 P C 1.959 179.308 177.300 0.081 0.000 1.157 135 P CA 1.321 64.474 63.100 0.088 0.000 0.874 135 P CB -0.106 31.634 31.700 0.066 0.000 0.790 136 L N -0.545 120.724 121.223 0.078 0.000 2.012 136 L HA -0.174 4.437 4.340 0.452 0.000 0.210 136 L C 1.944 178.866 176.870 0.086 0.000 1.073 136 L CA 2.338 57.222 54.840 0.073 0.000 0.748 136 L CB -1.816 40.284 42.059 0.067 0.000 0.891 136 L HN -0.027 nan 8.230 nan 0.000 0.431 137 T N -1.142 113.475 114.554 0.106 0.000 2.759 137 T HA -0.180 4.441 4.350 0.452 0.000 0.269 137 T C 1.967 176.730 174.700 0.105 0.000 1.042 137 T CA 1.617 63.784 62.100 0.112 0.000 1.140 137 T CB -0.530 68.417 68.868 0.132 0.000 0.864 137 T HN 0.249 nan 8.240 nan 0.000 0.455 138 V N 1.423 121.397 119.914 0.100 0.000 2.323 138 V HA -0.123 4.268 4.120 0.452 0.000 0.244 138 V C 2.526 178.674 176.094 0.089 0.000 1.041 138 V CA 1.639 63.996 62.300 0.096 0.000 1.025 138 V CB -0.533 31.343 31.823 0.088 0.000 0.656 138 V HN 0.437 nan 8.190 nan 0.000 0.451 139 K N -0.069 120.378 120.400 0.078 0.000 2.063 139 K HA -0.228 4.363 4.320 0.452 0.000 0.208 139 K C 2.140 178.783 176.600 0.071 0.000 1.048 139 K CA 1.734 58.062 56.287 0.068 0.000 0.928 139 K CB -0.102 32.433 32.500 0.058 0.000 0.713 139 K HN 0.394 nan 8.250 nan 0.000 0.442 140 E N 0.304 120.549 120.200 0.075 0.000 2.107 140 E HA -0.139 4.482 4.350 0.452 0.000 0.191 140 E C 2.036 178.687 176.600 0.085 0.000 0.982 140 E CA 1.049 57.492 56.400 0.071 0.000 0.809 140 E CB -0.060 29.681 29.700 0.069 0.000 0.756 140 E HN 0.471 nan 8.360 nan 0.000 0.459 141 M N 0.386 120.053 119.600 0.112 0.000 2.229 141 M HA -0.128 4.623 4.480 0.452 0.000 0.264 141 M C 1.695 178.085 176.300 0.149 0.000 1.063 141 M CA 1.030 56.428 55.300 0.164 0.000 1.114 141 M CB -0.372 32.339 32.600 0.185 0.000 1.387 141 M HN 0.110 nan 8.290 nan 0.000 0.420 142 N N -0.194 118.570 118.700 0.106 0.000 2.244 142 N HA -0.162 4.849 4.740 0.452 0.000 0.183 142 N C 1.780 177.339 175.510 0.083 0.000 1.016 142 N CA 0.672 53.772 53.050 0.083 0.000 0.866 142 N CB -0.082 38.448 38.487 0.073 0.000 0.980 142 N HN 0.292 nan 8.380 nan 0.000 0.430 143 R N 1.330 121.879 120.500 0.082 0.000 2.092 143 R HA -0.046 4.565 4.340 0.452 0.000 0.231 143 R C 1.964 178.318 176.300 0.090 0.000 1.119 143 R CA 0.823 56.968 56.100 0.075 0.000 0.970 143 R CB -0.113 30.224 30.300 0.061 0.000 0.864 143 R HN 0.210 nan 8.270 nan 0.000 0.440 144 L N 0.395 121.679 121.223 0.101 0.000 2.017 144 L HA -0.181 4.430 4.340 0.452 0.000 0.208 144 L C 2.454 179.466 176.870 0.237 0.000 1.073 144 L CA 1.308 56.211 54.840 0.104 0.000 0.745 144 L CB -0.393 41.654 42.059 -0.021 0.000 0.894 144 L HN 0.251 nan 8.230 nan 0.000 0.432 145 I N -0.231 120.497 120.570 0.263 0.000 2.226 145 I HA -0.310 4.131 4.170 0.452 0.000 0.245 145 I C 2.149 178.343 176.117 0.130 0.000 1.100 145 I CA 1.258 62.669 61.300 0.185 0.000 1.374 145 I CB -0.458 37.517 38.000 -0.043 0.000 1.057 145 I HN 0.302 nan 8.210 nan 0.000 0.413 146 D N 0.784 121.245 120.400 0.100 0.000 2.144 146 D HA -0.183 4.728 4.640 0.452 0.000 0.199 146 D C 2.010 178.369 176.300 0.097 0.000 0.984 146 D CA 1.278 55.327 54.000 0.082 0.000 0.834 146 D CB -0.147 40.693 40.800 0.067 0.000 0.955 146 D HN 0.469 nan 8.370 nan 0.000 0.465 147 E N -0.109 120.163 120.200 0.120 0.000 2.274 147 E HA -0.069 4.552 4.350 0.452 0.000 0.194 147 E C 0.420 177.113 176.600 0.155 0.000 0.996 147 E CA -0.203 56.274 56.400 0.127 0.000 0.840 147 E CB 0.203 29.984 29.700 0.135 0.000 0.772 147 E HN 0.083 nan 8.360 nan 0.000 0.491 148 L N 1.977 123.315 121.223 0.191 0.000 2.482 148 L HA 0.018 4.629 4.340 0.452 0.000 0.273 148 L C -1.956 175.009 176.870 0.158 0.000 1.228 148 L CA -1.290 53.687 54.840 0.228 0.000 0.827 148 L CB -0.246 41.984 42.059 0.285 0.000 1.099 148 L HN -0.057 nan 8.230 nan 0.000 0.494 149 P HA -0.044 nan 4.420 nan 0.000 0.262 149 P C 0.228 177.541 177.300 0.023 0.000 1.199 149 P CA 0.234 63.372 63.100 0.063 0.000 0.763 149 P CB 0.561 32.273 31.700 0.021 0.000 0.790 150 A N 5.276 128.100 122.820 0.007 0.000 1.968 150 A HA -0.334 4.257 4.320 0.452 0.000 0.227 150 A C 2.174 179.724 177.584 -0.056 0.000 1.381 150 A CA 2.689 54.719 52.037 -0.012 0.000 0.697 150 A CB -1.460 17.528 19.000 -0.020 0.000 0.836 150 A HN 0.641 nan 8.150 nan 0.000 0.497 151 K N -1.399 118.915 120.400 -0.143 0.000 1.990 151 K HA -0.262 4.329 4.320 0.452 0.000 0.225 151 K C 1.850 178.294 176.600 -0.259 0.000 1.053 151 K CA 2.471 58.590 56.287 -0.279 0.000 0.982 151 K CB -0.554 31.626 32.500 -0.533 0.000 0.734 151 K HN 0.572 nan 8.250 nan 0.000 0.448 152 Y N 0.314 120.550 120.300 -0.108 0.000 2.333 152 Y HA -0.128 4.694 4.550 0.454 0.000 0.290 152 Y C 2.691 178.565 175.900 -0.042 0.000 1.144 152 Y CA 1.385 59.434 58.100 -0.085 0.000 1.228 152 Y CB -0.210 38.165 38.460 -0.141 0.000 0.985 152 Y HN 0.230 nan 8.280 nan 0.000 0.542 153 R N 0.796 121.357 120.500 0.102 0.000 2.070 153 R HA -0.175 4.436 4.340 0.452 0.000 0.233 153 R C 1.503 177.830 176.300 0.045 0.000 1.137 153 R CA 2.075 58.212 56.100 0.062 0.000 0.945 153 R CB -0.291 30.044 30.300 0.058 0.000 0.845 153 R HN 0.288 nan 8.270 nan 0.000 0.430 154 D N 0.507 120.927 120.400 0.032 0.000 2.123 154 D HA -0.171 4.740 4.640 0.452 0.000 0.196 154 D C 1.770 178.119 176.300 0.081 0.000 0.992 154 D CA 1.509 55.528 54.000 0.031 0.000 0.833 154 D CB -0.286 40.514 40.800 0.001 0.000 0.954 154 D HN 0.409 nan 8.370 nan 0.000 0.455 155 A N 1.123 124.025 122.820 0.137 0.000 1.883 155 A HA -0.168 4.423 4.320 0.452 0.000 0.217 155 A C 2.424 180.247 177.584 0.399 0.000 1.186 155 A CA 1.041 53.274 52.037 0.327 0.000 0.624 155 A CB -0.797 18.368 19.000 0.276 0.000 0.822 155 A HN 0.186 nan 8.150 nan 0.000 0.444 156 I N -0.488 120.189 120.570 0.179 0.000 2.127 156 I HA -0.318 4.123 4.170 0.452 0.000 0.241 156 I C 2.485 178.801 176.117 0.331 0.000 1.075 156 I CA 1.933 63.335 61.300 0.171 0.000 1.334 156 I CB -0.333 37.593 38.000 -0.122 0.000 1.040 156 I HN 0.307 nan 8.210 nan 0.000 0.405 157 K N 0.398 120.901 120.400 0.171 0.000 2.155 157 K HA -0.160 4.431 4.320 0.452 0.000 0.203 157 K C 2.146 178.803 176.600 0.096 0.000 1.052 157 K CA 0.846 57.210 56.287 0.128 0.000 0.948 157 K CB -0.074 32.465 32.500 0.065 0.000 0.728 157 K HN 0.244 nan 8.250 nan 0.000 0.448 158 K N 0.754 121.187 120.400 0.056 0.000 1.965 158 K HA -0.141 4.450 4.320 0.452 0.000 0.214 158 K C 2.045 178.568 176.600 -0.129 0.000 1.042 158 K CA 1.557 57.773 56.287 -0.117 0.000 0.950 158 K CB -0.267 32.036 32.500 -0.328 0.000 0.733 158 K HN 0.056 nan 8.250 nan 0.000 0.441 159 Y N 0.453 120.809 120.300 0.094 0.000 2.333 159 Y HA -0.079 4.742 4.550 0.451 0.000 0.290 159 Y C 2.394 178.181 175.900 -0.188 0.000 1.144 159 Y CA 1.059 59.138 58.100 -0.034 0.000 1.228 159 Y CB -0.755 37.714 38.460 0.016 0.000 0.985 159 Y HN 0.372 nan 8.280 nan 0.000 0.542 160 G N -0.798 108.120 108.800 0.198 0.000 2.418 160 G HA2 -0.244 3.987 3.960 0.452 0.000 0.217 160 G HA3 -0.244 3.987 3.960 0.452 0.000 0.217 160 G C 1.833 176.766 174.900 0.055 0.000 1.158 160 G CA 1.294 46.506 45.100 0.186 0.000 0.771 160 G HN 0.370 nan 8.290 nan 0.000 0.545 161 S N 0.728 116.456 115.700 0.047 0.000 2.428 161 S HA -0.066 4.675 4.470 0.452 0.000 0.230 161 S C 2.459 177.030 174.600 -0.048 0.000 1.014 161 S CA 1.239 59.447 58.200 0.014 0.000 0.957 161 S CB -0.094 63.114 63.200 0.013 0.000 0.784 161 S HN 0.585 nan 8.310 nan 0.000 0.499 162 S N 1.040 116.684 115.700 -0.093 0.000 2.650 162 S HA 0.314 5.055 4.470 0.452 0.000 0.219 162 S C 1.193 175.683 174.600 -0.183 0.000 0.960 162 S CA 0.255 58.387 58.200 -0.113 0.000 0.925 162 S CB -0.584 62.553 63.200 -0.104 0.000 0.775 162 S HN 0.626 nan 8.310 nan 0.000 0.525 163 G N 1.762 110.390 108.800 -0.288 0.000 2.372 163 G HA2 -0.189 4.042 3.960 0.452 0.000 0.290 163 G HA3 -0.189 4.042 3.960 0.452 0.000 0.290 163 G C -0.005 174.547 174.900 -0.580 0.000 0.965 163 G CA 0.278 45.093 45.100 -0.474 0.000 1.263 163 G HN 1.553 nan 8.290 nan 0.000 0.498 164 S N -0.549 114.669 115.700 -0.803 0.000 2.356 164 S HA 0.493 5.234 4.470 0.452 0.000 0.171 164 S C 0.115 174.308 174.600 -0.678 0.000 1.399 164 S CA -0.786 57.100 58.200 -0.524 0.000 1.225 164 S CB 0.406 63.495 63.200 -0.185 0.000 1.271 164 S HN 0.415 nan 8.310 nan 0.000 0.427 165 Y N 1.622 121.729 120.300 -0.322 0.000 2.461 165 Y HA 0.204 5.025 4.550 0.453 0.000 0.277 165 Y C 2.211 178.052 175.900 -0.098 0.000 1.182 165 Y CA -0.242 57.618 58.100 -0.399 0.000 1.276 165 Y CB 0.132 38.449 38.460 -0.239 0.000 1.087 165 Y HN 0.659 nan 8.280 nan 0.000 0.519 166 E N 0.365 120.556 120.200 -0.015 0.000 2.340 166 E HA -0.051 4.570 4.350 0.452 0.000 0.194 166 E C -0.030 176.553 176.600 -0.029 0.000 0.996 166 E CA 0.050 56.455 56.400 0.007 0.000 0.869 166 E CB -0.442 29.252 29.700 -0.009 0.000 0.835 166 E HN 0.352 nan 8.360 nan 0.000 0.493 167 N N 3.464 122.105 118.700 -0.100 0.000 2.407 167 N HA -0.029 4.982 4.740 0.452 0.000 0.250 167 N C -1.343 174.087 175.510 -0.134 0.000 1.236 167 N CA -0.925 52.012 53.050 -0.189 0.000 0.879 167 N CB 1.083 39.272 38.487 -0.496 0.000 1.088 167 N HN -0.188 nan 8.380 nan 0.000 0.450 168 P HA -0.159 nan 4.420 nan 0.000 0.216 168 P C 0.448 177.707 177.300 -0.069 0.000 1.153 168 P CA 1.434 64.494 63.100 -0.068 0.000 0.848 168 P CB 0.226 31.893 31.700 -0.055 0.000 0.787 169 E N -1.160 118.949 120.200 -0.152 0.000 2.085 169 E HA -0.218 4.403 4.350 0.452 0.000 0.194 169 E C 2.200 178.783 176.600 -0.028 0.000 0.994 169 E CA 1.005 57.348 56.400 -0.095 0.000 0.801 169 E CB -0.573 29.059 29.700 -0.113 0.000 0.743 169 E HN 0.259 nan 8.360 nan 0.000 0.453 170 Y N 1.525 121.671 120.300 -0.256 0.000 2.163 170 Y HA -0.227 4.594 4.550 0.453 0.000 0.288 170 Y C 2.260 178.197 175.900 0.061 0.000 1.136 170 Y CA 1.732 59.813 58.100 -0.033 0.000 1.147 170 Y CB 0.026 38.453 38.460 -0.055 0.000 0.987 170 Y HN -0.012 nan 8.280 nan 0.000 0.509 171 Q N -0.110 119.761 119.800 0.118 0.000 2.084 171 Q HA -0.259 4.352 4.340 0.452 0.000 0.202 171 Q C 2.260 178.250 176.000 -0.017 0.000 0.978 171 Q CA 1.799 57.626 55.803 0.040 0.000 0.844 171 Q CB -0.226 28.533 28.738 0.036 0.000 0.898 171 Q HN 0.600 nan 8.270 nan 0.000 0.426 172 E N 0.112 120.331 120.200 0.032 0.000 2.118 172 E HA -0.238 4.383 4.350 0.452 0.000 0.195 172 E C 1.807 178.458 176.600 0.086 0.000 0.992 172 E CA 1.040 57.492 56.400 0.086 0.000 0.804 172 E CB -0.018 29.796 29.700 0.190 0.000 0.741 172 E HN 0.361 nan 8.360 nan 0.000 0.458 173 A N 0.289 123.197 122.820 0.146 0.000 1.873 173 A HA -0.107 4.484 4.320 0.452 0.000 0.215 173 A C 2.395 180.007 177.584 0.047 0.000 1.186 173 A CA 1.226 53.344 52.037 0.134 0.000 0.616 173 A CB -0.610 18.460 19.000 0.117 0.000 0.823 173 A HN 0.206 nan 8.150 nan 0.000 0.442 174 V N 1.749 121.638 119.914 -0.042 0.000 2.332 174 V HA -0.296 4.095 4.120 0.452 0.000 0.248 174 V C 2.594 178.580 176.094 -0.181 0.000 1.055 174 V CA 2.223 64.494 62.300 -0.048 0.000 1.038 174 V CB -1.023 30.647 31.823 -0.254 0.000 0.651 174 V HN 0.806 nan 8.190 nan 0.000 0.450 175 N N -0.428 118.197 118.700 -0.126 0.000 2.120 175 N HA -0.242 4.769 4.740 0.452 0.000 0.188 175 N C 2.015 177.621 175.510 0.161 0.000 1.024 175 N CA 1.990 55.028 53.050 -0.020 0.000 0.852 175 N CB -0.289 38.162 38.487 -0.060 0.000 1.003 175 N HN 0.551 nan 8.380 nan 0.000 0.424 176 Y N 0.708 120.934 120.300 -0.125 0.000 2.070 176 Y HA -0.213 4.610 4.550 0.456 0.000 0.280 176 Y C 2.391 178.323 175.900 0.054 0.000 1.148 176 Y CA 2.041 60.011 58.100 -0.218 0.000 1.125 176 Y CB -1.004 36.980 38.460 -0.794 0.000 0.975 176 Y HN 0.041 nan 8.280 nan 0.000 0.492 177 F N -0.411 119.647 119.950 0.179 0.000 2.063 177 F HA -0.367 4.433 4.527 0.455 0.000 0.298 177 F C 2.025 178.045 175.800 0.367 0.000 1.109 177 F CA 2.001 60.179 58.000 0.297 0.000 1.212 177 F CB -1.035 38.238 39.000 0.455 0.000 0.973 177 F HN 0.116 nan 8.300 nan 0.000 0.480 178 Y N -0.054 120.543 120.300 0.494 0.000 2.114 178 Y HA -0.258 4.565 4.550 0.454 0.000 0.282 178 Y C 2.710 178.685 175.900 0.124 0.000 1.165 178 Y CA 1.710 60.026 58.100 0.359 0.000 1.148 178 Y CB -1.575 37.155 38.460 0.448 0.000 0.972 178 Y HN 0.228 nan 8.280 nan 0.000 0.504 179 H N -0.539 118.699 119.070 0.280 0.000 2.562 179 H HA -0.047 4.781 4.556 0.453 0.000 0.274 179 H C 1.319 176.511 175.328 -0.226 0.000 1.038 179 H CA 1.010 57.113 56.048 0.092 0.000 1.161 179 H CB 0.335 30.099 29.762 0.002 0.000 1.318 179 H HN 0.402 nan 8.280 nan 0.000 0.617 180 Q N -1.262 118.362 119.800 -0.293 0.000 2.237 180 Q HA 0.030 4.641 4.340 0.452 0.000 0.254 180 Q C 0.816 176.390 176.000 -0.710 0.000 0.771 180 Q CA 0.281 55.709 55.803 -0.626 0.000 0.958 180 Q CB 0.955 29.140 28.738 -0.922 0.000 1.202 180 Q HN 0.354 nan 8.270 nan 0.000 0.492 181 H N -1.302 117.631 119.070 -0.228 0.000 3.535 181 H HA 0.226 5.050 4.556 0.448 0.000 0.260 181 H C 0.788 176.078 175.328 -0.062 0.000 1.173 181 H CA 0.286 56.235 56.048 -0.165 0.000 1.168 181 H CB 1.168 30.691 29.762 -0.399 0.000 1.568 181 H HN 0.192 nan 8.280 nan 0.000 0.602 182 L N -0.090 121.124 121.223 -0.015 0.000 2.347 182 L HA 0.404 5.015 4.340 0.452 0.000 0.196 182 L C 0.006 176.734 176.870 -0.237 0.000 1.072 182 L CA 1.168 55.932 54.840 -0.126 0.000 0.817 182 L CB 0.824 42.702 42.059 -0.302 0.000 1.029 182 L HN 0.043 nan 8.230 nan 0.000 0.478 183 L N 0.748 121.744 121.223 -0.378 0.000 2.596 183 L HA 0.412 5.023 4.340 0.452 0.000 0.265 183 L C -0.712 175.958 176.870 -0.333 0.000 0.962 183 L CA -0.427 54.118 54.840 -0.492 0.000 0.891 183 L CB 1.344 42.764 42.059 -1.065 0.000 1.248 183 L HN 0.064 nan 8.230 nan 0.000 0.410 184 R N 3.079 123.477 120.500 -0.171 0.000 3.710 184 R HA 0.375 4.986 4.340 0.452 0.000 0.201 184 R C -0.853 175.432 176.300 -0.024 0.000 1.641 184 R CA -0.053 55.992 56.100 -0.091 0.000 1.390 184 R CB 0.085 30.339 30.300 -0.078 0.000 1.341 184 R HN 0.504 nan 8.270 nan 0.000 0.728 185 S N -0.271 115.456 115.700 0.045 0.000 2.595 185 S HA 0.205 4.945 4.470 0.452 0.000 0.270 185 S C -1.193 173.635 174.600 0.381 0.000 1.145 185 S CA -1.114 57.169 58.200 0.139 0.000 0.825 185 S CB 2.075 65.316 63.200 0.068 0.000 1.107 185 S HN 0.326 nan 8.310 nan 0.000 0.461 186 E N 0.458 120.845 120.200 0.311 0.000 2.446 186 E HA 0.564 5.185 4.350 0.452 0.000 0.251 186 E C -0.788 175.986 176.600 0.291 0.000 1.087 186 E CA -0.092 56.507 56.400 0.332 0.000 0.937 186 E CB 0.451 30.229 29.700 0.130 0.000 1.254 186 E HN 0.653 nan 8.360 nan 0.000 0.479 187 D N 0.452 120.957 120.400 0.176 0.000 2.737 187 D HA -0.173 4.738 4.640 0.452 0.000 0.238 187 D C -1.377 175.054 176.300 0.218 0.000 1.157 187 D CA 0.316 54.394 54.000 0.130 0.000 0.694 187 D CB -0.727 40.123 40.800 0.082 0.000 1.021 187 D HN 0.244 nan 8.370 nan 0.000 0.420 188 W N 1.045 122.298 121.300 -0.078 0.000 2.257 188 W HA 0.241 5.179 4.660 0.464 0.000 0.337 188 W C -1.358 175.025 176.519 -0.226 0.000 1.321 188 W CA -1.805 55.440 57.345 -0.167 0.000 1.267 188 W CB -0.692 28.665 29.460 -0.173 0.000 1.187 188 W HN 0.178 nan 8.180 nan 0.000 0.565 189 P HA 0.035 nan 4.420 nan 0.000 0.268 189 P C -2.037 175.087 177.300 -0.293 0.000 1.205 189 P CA -0.837 62.055 63.100 -0.347 0.000 0.771 189 P CB 1.015 32.208 31.700 -0.844 0.000 0.858 190 P HA -0.213 nan 4.420 nan 0.000 0.216 190 P C 1.351 178.547 177.300 -0.174 0.000 1.157 190 P CA 1.681 64.695 63.100 -0.143 0.000 0.880 190 P CB -0.033 31.606 31.700 -0.102 0.000 0.791 191 E N -0.833 119.234 120.200 -0.221 0.000 2.147 191 E HA -0.163 4.458 4.350 0.452 0.000 0.199 191 E C 1.932 178.443 176.600 -0.148 0.000 1.005 191 E CA 1.198 57.502 56.400 -0.160 0.000 0.810 191 E CB -1.170 28.482 29.700 -0.079 0.000 0.736 191 E HN 0.083 nan 8.360 nan 0.000 0.460 192 V N 0.381 120.117 119.914 -0.296 0.000 2.379 192 V HA -0.179 4.212 4.120 0.452 0.000 0.245 192 V C 2.116 178.144 176.094 -0.111 0.000 1.044 192 V CA 1.334 63.499 62.300 -0.224 0.000 1.036 192 V CB -0.382 31.184 31.823 -0.429 0.000 0.664 192 V HN 0.259 nan 8.190 nan 0.000 0.453 193 L N -0.075 121.108 121.223 -0.067 0.000 2.201 193 L HA -0.142 4.469 4.340 0.452 0.000 0.212 193 L C 2.498 179.318 176.870 -0.083 0.000 1.105 193 L CA 1.277 56.106 54.840 -0.018 0.000 0.775 193 L CB -0.520 41.529 42.059 -0.016 0.000 0.913 193 L HN 0.295 nan 8.230 nan 0.000 0.440 194 K N 0.133 120.469 120.400 -0.106 0.000 2.062 194 K HA -0.071 4.520 4.320 0.452 0.000 0.205 194 K C 2.192 178.736 176.600 -0.093 0.000 1.051 194 K CA 1.387 57.586 56.287 -0.147 0.000 0.941 194 K CB -0.058 32.374 32.500 -0.113 0.000 0.719 194 K HN 0.002 nan 8.250 nan 0.000 0.440 195 S N 0.498 116.186 115.700 -0.020 0.000 2.368 195 S HA 0.003 4.744 4.470 0.452 0.000 0.224 195 S C 1.648 176.205 174.600 -0.072 0.000 1.029 195 S CA 1.103 59.316 58.200 0.022 0.000 0.988 195 S CB -0.231 62.981 63.200 0.020 0.000 0.838 195 S HN 0.255 nan 8.310 nan 0.000 0.462 196 L N 1.126 122.275 121.223 -0.123 0.000 2.362 196 L HA -0.048 4.563 4.340 0.452 0.000 0.219 196 L C 2.528 179.322 176.870 -0.126 0.000 1.134 196 L CA 1.012 55.763 54.840 -0.149 0.000 0.807 196 L CB -0.329 41.693 42.059 -0.062 0.000 0.927 196 L HN 0.391 nan 8.230 nan 0.000 0.447 197 E N -0.589 119.537 120.200 -0.124 0.000 2.122 197 E HA -0.177 4.444 4.350 0.452 0.000 0.190 197 E C 2.080 178.604 176.600 -0.127 0.000 0.977 197 E CA 0.615 56.924 56.400 -0.151 0.000 0.820 197 E CB 0.064 29.628 29.700 -0.227 0.000 0.770 197 E HN 0.370 nan 8.360 nan 0.000 0.462 198 Y N 0.304 120.538 120.300 -0.109 0.000 2.242 198 Y HA -0.064 4.756 4.550 0.450 0.000 0.291 198 Y C 2.218 178.059 175.900 -0.099 0.000 1.137 198 Y CA 1.246 59.289 58.100 -0.094 0.000 1.181 198 Y CB -0.365 38.032 38.460 -0.106 0.000 0.989 198 Y HN 0.154 nan 8.280 nan 0.000 0.527 199 A N -0.807 122.008 122.820 -0.007 0.000 2.119 199 A HA -0.103 4.488 4.320 0.452 0.000 0.216 199 A C 1.948 179.497 177.584 -0.058 0.000 1.152 199 A CA 1.268 53.231 52.037 -0.124 0.000 0.708 199 A CB -0.392 18.319 19.000 -0.481 0.000 0.805 199 A HN 0.460 nan 8.150 nan 0.000 0.460 200 E N -0.964 119.207 120.200 -0.047 0.000 2.474 200 E HA 0.067 4.688 4.350 0.452 0.000 0.194 200 E C 1.923 178.543 176.600 0.033 0.000 1.041 200 E CA 0.025 56.427 56.400 0.004 0.000 0.874 200 E CB 0.137 29.823 29.700 -0.025 0.000 0.914 200 E HN 0.558 nan 8.360 nan 0.000 0.498 201 R N -0.428 120.098 120.500 0.044 0.000 2.191 201 R HA 0.171 4.782 4.340 0.452 0.000 0.196 201 R C 0.906 177.261 176.300 0.092 0.000 0.991 201 R CA -0.201 55.934 56.100 0.058 0.000 1.075 201 R CB 0.337 30.669 30.300 0.052 0.000 1.040 201 R HN -0.112 nan 8.270 nan 0.000 0.526 202 R N 0.968 121.535 120.500 0.113 0.000 2.811 202 R HA 0.154 4.765 4.340 0.452 0.000 0.237 202 R C 0.944 177.328 176.300 0.141 0.000 1.231 202 R CA -0.009 56.166 56.100 0.125 0.000 1.070 202 R CB -0.089 30.276 30.300 0.108 0.000 1.126 202 R HN 0.147 nan 8.270 nan 0.000 0.540 203 N N -0.767 118.039 118.700 0.175 0.000 2.382 203 N HA 0.003 5.014 4.740 0.452 0.000 0.200 203 N C 1.681 177.349 175.510 0.264 0.000 1.122 203 N CA 0.254 53.440 53.050 0.227 0.000 0.870 203 N CB 0.052 38.711 38.487 0.286 0.000 1.176 203 N HN 0.025 nan 8.380 nan 0.000 0.474 204 V N 1.526 121.546 119.914 0.176 0.000 2.370 204 V HA -0.288 4.103 4.120 0.452 0.000 0.252 204 V C 2.097 178.239 176.094 0.081 0.000 1.068 204 V CA 1.691 64.007 62.300 0.027 0.000 1.061 204 V CB -0.737 30.935 31.823 -0.252 0.000 0.656 204 V HN 0.257 nan 8.190 nan 0.000 0.455 205 Y N 0.824 121.101 120.300 -0.038 0.000 2.242 205 Y HA -0.174 4.647 4.550 0.451 0.000 0.291 205 Y C 2.732 178.616 175.900 -0.027 0.000 1.137 205 Y CA 2.060 60.122 58.100 -0.063 0.000 1.181 205 Y CB -0.233 38.193 38.460 -0.056 0.000 0.989 205 Y HN 0.134 nan 8.280 nan 0.000 0.527 206 R N -0.275 120.255 120.500 0.048 0.000 2.115 206 R HA -0.044 4.567 4.340 0.452 0.000 0.226 206 R C 1.776 178.069 176.300 -0.011 0.000 1.100 206 R CA 1.571 57.664 56.100 -0.013 0.000 0.980 206 R CB -0.201 30.137 30.300 0.064 0.000 0.875 206 R HN 0.418 nan 8.270 nan 0.000 0.445 207 I N -0.295 120.319 120.570 0.074 0.000 2.512 207 I HA -0.110 4.331 4.170 0.452 0.000 0.247 207 I C 2.184 178.344 176.117 0.072 0.000 1.094 207 I CA 0.707 62.069 61.300 0.104 0.000 1.427 207 I CB -0.076 38.066 38.000 0.238 0.000 1.149 207 I HN 0.135 nan 8.210 nan 0.000 0.438 208 M N 0.194 119.842 119.600 0.081 0.000 2.319 208 M HA -0.094 4.657 4.480 0.452 0.000 0.265 208 M C 1.682 177.907 176.300 -0.124 0.000 1.068 208 M CA 1.643 56.945 55.300 0.003 0.000 1.118 208 M CB -0.452 32.127 32.600 -0.036 0.000 1.395 208 M HN 0.306 nan 8.290 nan 0.000 0.435 209 N N -0.350 118.206 118.700 -0.240 0.000 2.830 209 N HA 0.354 5.365 4.740 0.452 0.000 0.232 209 N C 0.404 175.710 175.510 -0.339 0.000 1.062 209 N CA 1.087 53.926 53.050 -0.352 0.000 1.204 209 N CB 0.872 38.973 38.487 -0.645 0.000 1.589 209 N HN 0.227 nan 8.380 nan 0.000 0.604 210 G N -1.215 107.279 108.800 -0.510 0.000 2.356 210 G HA2 0.067 4.298 3.960 0.452 0.000 0.266 210 G HA3 0.067 4.298 3.960 0.452 0.000 0.266 210 G C -2.271 172.366 174.900 -0.438 0.000 1.312 210 G CA -0.260 44.626 45.100 -0.356 0.000 0.922 210 G HN 0.196 nan 8.290 nan 0.000 0.480 211 P HA 0.008 nan 4.420 nan 0.000 0.202 211 P C 0.785 177.935 177.300 -0.250 0.000 1.149 211 P CA 2.133 64.982 63.100 -0.419 0.000 0.931 211 P CB -0.083 31.064 31.700 -0.921 0.000 0.762 212 N N -2.983 115.535 118.700 -0.303 0.000 3.178 212 N HA 0.121 5.132 4.740 0.452 0.000 0.352 212 N C 1.118 176.508 175.510 -0.200 0.000 1.423 212 N CA -0.551 52.406 53.050 -0.154 0.000 0.698 212 N CB -0.426 37.866 38.487 -0.325 0.000 1.400 212 N HN -0.194 nan 8.380 nan 0.000 0.586 213 Q N -0.377 119.255 119.800 -0.280 0.000 1.965 213 Q HA 0.028 4.639 4.340 0.452 0.000 0.200 213 Q C 0.890 176.739 176.000 -0.253 0.000 0.981 213 Q CA 1.438 57.090 55.803 -0.252 0.000 0.834 213 Q CB -0.736 27.838 28.738 -0.273 0.000 0.900 213 Q HN 0.788 nan 8.270 nan 0.000 0.426 214 F N 0.659 120.542 119.950 -0.111 0.000 2.798 214 F HA 0.362 5.158 4.527 0.449 0.000 0.324 214 F C -0.295 175.465 175.800 -0.066 0.000 1.210 214 F CA -0.036 57.873 58.000 -0.151 0.000 1.379 214 F CB -0.454 38.304 39.000 -0.404 0.000 1.368 214 F HN -0.273 nan 8.300 nan 0.000 0.565 215 T N 1.497 116.030 114.554 -0.035 0.000 4.205 215 T HA 0.277 4.898 4.350 0.452 0.000 0.219 215 T C 0.002 174.658 174.700 -0.072 0.000 0.975 215 T CA -0.333 61.764 62.100 -0.005 0.000 1.484 215 T CB -0.423 68.401 68.868 -0.074 0.000 0.805 215 T HN 0.300 nan 8.240 nan 0.000 0.616 216 I N 3.334 123.885 120.570 -0.031 0.000 2.366 216 I HA 0.128 4.569 4.170 0.452 0.000 0.302 216 I C 1.194 177.302 176.117 -0.016 0.000 1.194 216 I CA 0.115 61.386 61.300 -0.048 0.000 1.667 216 I CB -0.274 37.725 38.000 -0.002 0.000 1.501 216 I HN 0.370 nan 8.210 nan 0.000 0.776 217 T N -0.253 114.278 114.554 -0.038 0.000 3.308 217 T HA 0.386 5.007 4.350 0.452 0.000 0.270 217 T C 0.695 175.386 174.700 -0.016 0.000 0.992 217 T CA -0.441 61.657 62.100 -0.004 0.000 0.931 217 T CB 0.495 69.373 68.868 0.016 0.000 1.142 217 T HN 0.482 nan 8.240 nan 0.000 0.525 218 G N 1.621 110.400 108.800 -0.034 0.000 3.182 218 G HA2 0.407 4.637 3.960 0.452 0.000 0.167 218 G HA3 0.407 4.637 3.960 0.452 0.000 0.167 218 G C 0.849 175.758 174.900 0.015 0.000 1.537 218 G CA 0.172 45.254 45.100 -0.030 0.000 1.046 218 G HN 0.476 nan 8.290 nan 0.000 0.580 219 T N -1.462 113.110 114.554 0.030 0.000 3.214 219 T HA 0.324 4.945 4.350 0.452 0.000 0.264 219 T C 1.247 176.003 174.700 0.093 0.000 1.012 219 T CA 0.440 62.580 62.100 0.066 0.000 0.901 219 T CB -0.388 68.529 68.868 0.081 0.000 1.070 219 T HN 0.640 nan 8.240 nan 0.000 0.561 220 I N -2.423 118.198 120.570 0.085 0.000 4.442 220 I HA 0.384 4.825 4.170 0.452 0.000 0.331 220 I C 1.670 177.899 176.117 0.186 0.000 1.364 220 I CA -0.756 60.629 61.300 0.142 0.000 1.207 220 I CB 0.188 38.229 38.000 0.067 0.000 1.298 220 I HN 0.014 nan 8.210 nan 0.000 0.463 221 K N 0.460 120.933 120.400 0.121 0.000 2.442 221 K HA -0.098 4.493 4.320 0.452 0.000 0.199 221 K C 0.238 176.921 176.600 0.138 0.000 1.044 221 K CA 1.631 57.987 56.287 0.115 0.000 0.941 221 K CB -0.283 32.261 32.500 0.073 0.000 0.759 221 K HN 0.347 nan 8.250 nan 0.000 0.472 222 D N -0.540 119.958 120.400 0.164 0.000 2.433 222 D HA 0.033 4.944 4.640 0.452 0.000 0.211 222 D C -0.550 175.857 176.300 0.178 0.000 1.114 222 D CA -0.279 53.806 54.000 0.140 0.000 0.837 222 D CB 0.003 40.865 40.800 0.105 0.000 0.984 222 D HN 0.212 nan 8.370 nan 0.000 0.505 223 W N 2.442 123.782 121.300 0.067 0.000 2.181 223 W HA 0.235 5.165 4.660 0.449 0.000 0.335 223 W C -0.174 176.386 176.519 0.067 0.000 1.310 223 W CA 0.527 57.918 57.345 0.076 0.000 1.226 223 W CB 0.534 30.056 29.460 0.104 0.000 1.155 223 W HN -0.229 nan 8.180 nan 0.000 0.565 224 D N 6.005 126.000 120.400 -0.674 0.000 2.192 224 D HA -0.003 4.907 4.640 0.452 0.000 0.200 224 D C -0.385 175.506 176.300 -0.681 0.000 1.281 224 D CA -0.369 53.288 54.000 -0.571 0.000 0.895 224 D CB -0.204 40.469 40.800 -0.210 0.000 1.643 224 D HN 0.508 nan 8.370 nan 0.000 0.510 225 I N 0.733 120.782 120.570 -0.868 0.000 3.856 225 I HA 0.246 4.687 4.170 0.452 0.000 0.333 225 I C 0.952 176.907 176.117 -0.271 0.000 1.525 225 I CA -0.451 60.533 61.300 -0.526 0.000 1.173 225 I CB 0.291 37.991 38.000 -0.501 0.000 1.175 225 I HN -0.002 nan 8.210 nan 0.000 0.424 226 T N 2.005 116.427 114.554 -0.220 0.000 2.665 226 T HA -0.206 4.415 4.350 0.452 0.000 0.268 226 T C 1.196 175.845 174.700 -0.085 0.000 1.035 226 T CA 2.439 64.472 62.100 -0.112 0.000 1.151 226 T CB -0.476 68.344 68.868 -0.080 0.000 0.862 226 T HN 0.741 nan 8.240 nan 0.000 0.438 227 D N 0.754 121.098 120.400 -0.093 0.000 2.395 227 D HA 0.034 4.945 4.640 0.452 0.000 0.250 227 D C 1.057 177.317 176.300 -0.066 0.000 1.203 227 D CA 0.352 54.310 54.000 -0.069 0.000 0.872 227 D CB -0.159 40.603 40.800 -0.064 0.000 0.941 227 D HN 0.363 nan 8.370 nan 0.000 0.504 228 K N -0.594 119.763 120.400 -0.072 0.000 2.658 228 K HA 0.162 4.753 4.320 0.452 0.000 0.202 228 K C 1.905 178.482 176.600 -0.038 0.000 1.563 228 K CA 0.312 56.564 56.287 -0.058 0.000 1.129 228 K CB 0.284 32.741 32.500 -0.072 0.000 1.507 228 K HN 0.131 nan 8.250 nan 0.000 0.581 229 I N 0.052 120.602 120.570 -0.033 0.000 2.657 229 I HA -0.152 4.289 4.170 0.452 0.000 0.261 229 I C 1.395 177.511 176.117 -0.002 0.000 1.212 229 I CA 1.128 62.426 61.300 -0.003 0.000 1.453 229 I CB -0.473 37.535 38.000 0.013 0.000 1.092 229 I HN -0.140 nan 8.210 nan 0.000 0.452 230 S N 1.810 117.501 115.700 -0.016 0.000 2.493 230 S HA -0.018 4.723 4.470 0.452 0.000 0.243 230 S C 2.091 176.682 174.600 -0.014 0.000 0.991 230 S CA 1.101 59.291 58.200 -0.017 0.000 0.957 230 S CB -0.366 62.819 63.200 -0.025 0.000 0.756 230 S HN 0.721 nan 8.310 nan 0.000 0.521 231 A N 0.932 123.743 122.820 -0.014 0.000 2.167 231 A HA 0.280 4.871 4.320 0.452 0.000 0.214 231 A C 0.815 178.394 177.584 -0.008 0.000 1.151 231 A CA 0.037 52.065 52.037 -0.016 0.000 0.735 231 A CB -0.394 18.592 19.000 -0.024 0.000 0.802 231 A HN 0.482 nan 8.150 nan 0.000 0.467 232 I N 0.159 120.732 120.570 0.005 0.000 2.505 232 I HA 0.081 4.522 4.170 0.452 0.000 0.287 232 I C 1.025 177.150 176.117 0.012 0.000 1.104 232 I CA -0.084 61.227 61.300 0.017 0.000 1.387 232 I CB 1.130 39.153 38.000 0.039 0.000 1.404 232 I HN 0.023 nan 8.210 nan 0.000 0.528 233 K N 5.547 125.950 120.400 0.005 0.000 2.365 233 K HA 0.269 4.860 4.320 0.452 0.000 0.195 233 K C 0.460 177.058 176.600 -0.003 0.000 1.079 233 K CA 0.007 56.294 56.287 -0.001 0.000 0.979 233 K CB 0.121 32.614 32.500 -0.011 0.000 0.929 233 K HN 0.623 nan 8.250 nan 0.000 0.523 234 I N 0.157 120.724 120.570 -0.005 0.000 2.993 234 I HA 0.152 4.593 4.170 0.452 0.000 0.286 234 I C -2.147 173.966 176.117 -0.006 0.000 1.215 234 I CA -2.040 59.245 61.300 -0.026 0.000 1.393 234 I CB -0.076 37.906 38.000 -0.030 0.000 1.371 234 I HN -0.157 nan 8.210 nan 0.000 0.602 235 P HA 0.079 nan 4.420 nan 0.000 0.264 235 P C -0.959 176.516 177.300 0.292 0.000 1.193 235 P CA 0.313 63.395 63.100 -0.030 0.000 0.763 235 P CB 0.473 31.797 31.700 -0.626 0.000 0.810 236 T N 3.847 118.587 114.554 0.311 0.000 2.879 236 T HA 0.443 5.064 4.350 0.452 0.000 0.290 236 T C -0.847 173.771 174.700 -0.136 0.000 0.993 236 T CA -0.386 61.800 62.100 0.144 0.000 0.975 236 T CB 0.734 69.657 68.868 0.092 0.000 0.981 236 T HN 0.127 nan 8.240 nan 0.000 0.439 237 L N 5.204 126.096 121.223 -0.552 0.000 2.295 237 L HA 0.612 5.223 4.340 0.452 0.000 0.281 237 L C -1.065 175.647 176.870 -0.264 0.000 1.018 237 L CA -0.410 54.010 54.840 -0.700 0.000 0.841 237 L CB 0.133 41.355 42.059 -1.395 0.000 1.218 237 L HN 0.629 nan 8.230 nan 0.000 0.424 238 I N 4.852 125.355 120.570 -0.111 0.000 2.312 238 I HA 0.348 4.789 4.170 0.452 0.000 0.290 238 I C 0.346 176.478 176.117 0.026 0.000 1.008 238 I CA -0.344 60.940 61.300 -0.026 0.000 1.226 238 I CB 1.377 39.379 38.000 0.003 0.000 1.371 238 I HN 0.658 nan 8.210 nan 0.000 0.468 239 T N 3.321 117.919 114.554 0.073 0.000 2.940 239 T HA 0.796 5.417 4.350 0.452 0.000 0.288 239 T C -0.596 174.192 174.700 0.148 0.000 1.033 239 T CA -0.865 61.346 62.100 0.185 0.000 1.033 239 T CB 2.415 71.431 68.868 0.247 0.000 1.079 239 T HN 0.386 nan 8.240 nan 0.000 0.496 240 V N 0.348 120.386 119.914 0.207 0.000 3.036 240 V HA 0.683 5.074 4.120 0.452 0.000 0.288 240 V C 0.036 176.235 176.094 0.176 0.000 1.407 240 V CA -0.111 62.271 62.300 0.137 0.000 0.983 240 V CB 1.722 33.608 31.823 0.105 0.000 1.128 240 V HN 1.471 nan 8.190 nan 0.000 0.439 241 G N 2.488 111.359 108.800 0.118 0.000 2.503 241 G HA2 0.385 4.615 3.960 0.452 0.000 0.257 241 G HA3 0.385 4.615 3.960 0.452 0.000 0.257 241 G C 0.447 175.388 174.900 0.069 0.000 1.214 241 G CA 0.494 45.671 45.100 0.129 0.000 0.839 241 G HN 1.134 nan 8.290 nan 0.000 0.559 242 E N 0.158 120.347 120.200 -0.018 0.000 2.110 242 E HA -0.145 4.476 4.350 0.452 0.000 0.193 242 E C 0.450 176.830 176.600 -0.367 0.000 0.988 242 E CA 1.086 57.326 56.400 -0.267 0.000 0.804 242 E CB -0.085 29.311 29.700 -0.505 0.000 0.745 242 E HN 0.626 nan 8.360 nan 0.000 0.458 243 Y N 0.789 121.156 120.300 0.112 0.000 2.658 243 Y HA 0.234 5.052 4.550 0.447 0.000 0.276 243 Y C 0.005 176.048 175.900 0.238 0.000 1.167 243 Y CA -0.732 57.474 58.100 0.175 0.000 1.230 243 Y CB 0.221 38.739 38.460 0.096 0.000 1.144 243 Y HN -0.086 nan 8.280 nan 0.000 0.529 244 D N 2.196 122.730 120.400 0.223 0.000 2.488 244 D HA -0.094 4.817 4.640 0.452 0.000 0.238 244 D C 1.287 177.674 176.300 0.146 0.000 1.138 244 D CA 0.389 54.516 54.000 0.212 0.000 0.873 244 D CB 0.985 41.896 40.800 0.185 0.000 1.183 244 D HN 0.654 nan 8.370 nan 0.000 0.458 245 E N 1.648 121.936 120.200 0.147 0.000 2.204 245 E HA -0.131 4.490 4.350 0.452 0.000 0.195 245 E C 0.480 177.127 176.600 0.078 0.000 0.990 245 E CA 0.652 57.100 56.400 0.081 0.000 0.821 245 E CB 0.080 29.857 29.700 0.128 0.000 0.750 245 E HN 0.133 nan 8.360 nan 0.000 0.477 246 V N 3.639 123.623 119.914 0.117 0.000 2.154 246 V HA 0.046 4.437 4.120 0.452 0.000 0.265 246 V C 0.354 176.522 176.094 0.123 0.000 1.293 246 V CA -0.058 62.321 62.300 0.131 0.000 1.205 246 V CB -0.558 31.380 31.823 0.192 0.000 1.306 246 V HN 0.382 nan 8.190 nan 0.000 0.479 247 T N 2.137 116.738 114.554 0.078 0.000 2.746 247 T HA -0.087 4.534 4.350 0.452 0.000 0.267 247 T C -0.522 174.219 174.700 0.068 0.000 1.022 247 T CA 0.288 62.422 62.100 0.057 0.000 1.144 247 T CB 0.332 69.224 68.868 0.039 0.000 1.061 247 T HN 0.494 nan 8.240 nan 0.000 0.470 248 P HA -0.130 nan 4.420 nan 0.000 0.225 248 P C 1.378 178.707 177.300 0.048 0.000 1.148 248 P CA 1.159 64.288 63.100 0.048 0.000 0.779 248 P CB -0.105 31.609 31.700 0.024 0.000 0.780 249 N N 0.373 119.101 118.700 0.046 0.000 2.120 249 N HA -0.102 4.909 4.740 0.452 0.000 0.188 249 N C 1.637 177.184 175.510 0.061 0.000 1.024 249 N CA 1.044 54.123 53.050 0.048 0.000 0.852 249 N CB -0.122 38.391 38.487 0.043 0.000 1.003 249 N HN -0.083 nan 8.380 nan 0.000 0.424 250 V N 1.503 121.459 119.914 0.070 0.000 2.407 250 V HA -0.162 4.229 4.120 0.452 0.000 0.248 250 V C 2.518 178.665 176.094 0.089 0.000 1.055 250 V CA 1.747 64.096 62.300 0.082 0.000 1.049 250 V CB -0.840 31.042 31.823 0.099 0.000 0.662 250 V HN 0.417 nan 8.190 nan 0.000 0.455 251 A N 0.106 122.979 122.820 0.088 0.000 2.019 251 A HA -0.227 4.364 4.320 0.452 0.000 0.219 251 A C 2.409 180.055 177.584 0.104 0.000 1.164 251 A CA 1.825 53.916 52.037 0.090 0.000 0.644 251 A CB -0.539 18.504 19.000 0.072 0.000 0.805 251 A HN 0.529 nan 8.150 nan 0.000 0.449 252 R N -0.168 120.390 120.500 0.096 0.000 2.075 252 R HA -0.077 4.534 4.340 0.452 0.000 0.232 252 R C 1.778 178.143 176.300 0.108 0.000 1.126 252 R CA 1.759 57.934 56.100 0.124 0.000 0.963 252 R CB -0.461 29.892 30.300 0.087 0.000 0.858 252 R HN 0.260 nan 8.270 nan 0.000 0.435 253 V N 1.598 121.558 119.914 0.076 0.000 2.392 253 V HA -0.265 4.126 4.120 0.452 0.000 0.249 253 V C 2.374 178.500 176.094 0.054 0.000 1.059 253 V CA 1.895 64.226 62.300 0.051 0.000 1.051 253 V CB -0.375 31.474 31.823 0.044 0.000 0.658 253 V HN 0.349 nan 8.190 nan 0.000 0.455 254 I N -0.754 119.865 120.570 0.083 0.000 2.353 254 I HA -0.232 4.209 4.170 0.452 0.000 0.248 254 I C 2.517 178.696 176.117 0.104 0.000 1.119 254 I CA 1.737 63.089 61.300 0.086 0.000 1.417 254 I CB -0.635 37.427 38.000 0.102 0.000 1.078 254 I HN 0.432 nan 8.210 nan 0.000 0.421 255 H N 1.155 120.238 119.070 0.022 0.000 2.389 255 H HA -0.187 4.646 4.556 0.462 0.000 0.299 255 H C 2.105 177.438 175.328 0.009 0.000 1.081 255 H CA 1.604 57.660 56.048 0.013 0.000 1.345 255 H CB 0.277 30.042 29.762 0.006 0.000 1.393 255 H HN 0.357 nan 8.280 nan 0.000 0.520 256 E N 0.140 120.269 120.200 -0.120 0.000 2.118 256 E HA -0.183 4.438 4.350 0.452 0.000 0.195 256 E C 1.903 178.426 176.600 -0.129 0.000 0.992 256 E CA 1.372 57.671 56.400 -0.168 0.000 0.804 256 E CB 0.276 29.939 29.700 -0.062 0.000 0.741 256 E HN 0.275 nan 8.360 nan 0.000 0.458 257 K N 0.393 120.752 120.400 -0.068 0.000 1.991 257 K HA 0.097 4.688 4.320 0.452 0.000 0.208 257 K C 0.484 177.057 176.600 -0.045 0.000 1.038 257 K CA 0.442 56.700 56.287 -0.047 0.000 0.943 257 K CB -0.223 32.264 32.500 -0.023 0.000 0.736 257 K HN 0.050 nan 8.250 nan 0.000 0.440 258 I N 2.588 123.147 120.570 -0.017 0.000 2.907 258 I HA -0.121 4.320 4.170 0.452 0.000 0.285 258 I C 0.155 176.265 176.117 -0.012 0.000 1.189 258 I CA -0.364 60.939 61.300 0.004 0.000 1.376 258 I CB -0.407 37.621 38.000 0.045 0.000 1.420 258 I HN 0.145 nan 8.210 nan 0.000 0.544 259 A N 5.345 128.156 122.820 -0.015 0.000 2.425 259 A HA 0.486 5.077 4.320 0.452 0.000 0.249 259 A C 1.406 179.003 177.584 0.022 0.000 1.084 259 A CA 0.348 52.376 52.037 -0.016 0.000 0.781 259 A CB 0.251 19.242 19.000 -0.014 0.000 1.019 259 A HN 1.200 nan 8.150 nan 0.000 0.490 260 G N 1.143 109.965 108.800 0.036 0.000 2.184 260 G HA2 -0.220 4.011 3.960 0.452 0.000 0.264 260 G HA3 -0.220 4.011 3.960 0.452 0.000 0.264 260 G C 0.603 175.583 174.900 0.133 0.000 0.975 260 G CA 0.960 46.108 45.100 0.079 0.000 0.642 260 G HN 2.139 nan 8.290 nan 0.000 0.536 261 S N -0.195 115.592 115.700 0.145 0.000 2.580 261 S HA 0.611 5.352 4.470 0.452 0.000 0.274 261 S C 0.081 174.834 174.600 0.255 0.000 1.329 261 S CA -0.266 58.055 58.200 0.202 0.000 1.036 261 S CB 2.056 65.378 63.200 0.203 0.000 0.919 261 S HN 0.460 nan 8.310 nan 0.000 0.515 262 E N 0.102 120.381 120.200 0.130 0.000 2.283 262 E HA 0.542 5.163 4.350 0.452 0.000 0.267 262 E C -1.124 175.350 176.600 -0.210 0.000 1.045 262 E CA -0.814 55.585 56.400 -0.002 0.000 0.884 262 E CB 1.243 31.001 29.700 0.097 0.000 1.106 262 E HN 0.500 nan 8.360 nan 0.000 0.408 263 L N 2.519 123.470 121.223 -0.452 0.000 2.518 263 L HA 0.233 4.843 4.340 0.452 0.000 0.262 263 L C -1.711 174.903 176.870 -0.427 0.000 0.982 263 L CA -0.252 54.307 54.840 -0.469 0.000 0.873 263 L CB 0.921 42.463 42.059 -0.863 0.000 1.198 263 L HN 0.525 nan 8.230 nan 0.000 0.427 264 H N 4.394 123.389 119.070 -0.125 0.000 2.504 264 H HA 0.520 5.354 4.556 0.464 0.000 0.322 264 H C -0.884 174.431 175.328 -0.023 0.000 1.055 264 H CA -0.600 55.382 56.048 -0.110 0.000 1.231 264 H CB 2.319 32.003 29.762 -0.129 0.000 1.417 264 H HN 0.306 nan 8.280 nan 0.000 0.472 265 V N 5.773 125.691 119.914 0.006 0.000 2.311 265 V HA 0.076 4.467 4.120 0.452 0.000 0.275 265 V C -0.128 175.980 176.094 0.024 0.000 1.022 265 V CA -0.577 61.757 62.300 0.057 0.000 0.830 265 V CB -0.104 31.713 31.823 -0.010 0.000 1.012 265 V HN 0.507 nan 8.190 nan 0.000 0.452 266 F N 5.392 125.358 119.950 0.027 0.000 2.487 266 F HA 0.301 4.836 4.527 0.013 0.000 0.364 266 F C 1.310 177.114 175.800 0.006 0.000 1.126 266 F CA -0.160 57.858 58.000 0.030 0.000 1.135 266 F CB 0.179 39.208 39.000 0.049 0.000 1.127 266 F HN 0.347 nan 8.300 nan 0.000 0.559 267 R N 3.302 123.851 120.500 0.081 0.000 2.590 267 R HA 0.010 4.621 4.340 0.452 0.000 0.274 267 R C 0.482 176.865 176.300 0.138 0.000 1.061 267 R CA 0.155 56.284 56.100 0.048 0.000 1.081 267 R CB 0.173 30.483 30.300 0.016 0.000 0.984 267 R HN 0.730 nan 8.270 nan 0.000 0.448 268 D N -0.922 119.593 120.400 0.191 0.000 3.046 268 D HA -0.175 4.736 4.640 0.452 0.000 0.210 268 D C -0.380 176.119 176.300 0.332 0.000 1.124 268 D CA 1.024 55.244 54.000 0.366 0.000 0.986 268 D CB -1.464 39.464 40.800 0.213 0.000 1.118 268 D HN 0.459 nan 8.370 nan 0.000 0.416 269 C N 0.343 119.816 119.300 0.287 0.000 2.470 269 C HA 0.695 5.426 4.460 0.452 0.000 0.341 269 C C 1.616 176.746 174.990 0.232 0.000 1.190 269 C CA 0.083 59.229 59.018 0.214 0.000 1.904 269 C CB 1.870 29.706 27.740 0.161 0.000 2.354 269 C HN 0.468 nan 8.230 nan 0.000 0.509 270 S N 0.709 116.494 115.700 0.142 0.000 4.041 270 S HA 0.141 4.882 4.470 0.452 0.000 0.194 270 S C 1.131 175.803 174.600 0.120 0.000 0.942 270 S CA 0.458 58.753 58.200 0.158 0.000 1.642 270 S CB -0.443 62.808 63.200 0.085 0.000 0.665 270 S HN 0.864 nan 8.310 nan 0.000 0.698 271 H N 0.008 119.071 119.070 -0.012 0.000 2.486 271 H HA 0.457 5.289 4.556 0.460 0.000 0.287 271 H C 0.411 175.697 175.328 -0.069 0.000 1.010 271 H CA 0.611 56.644 56.048 -0.026 0.000 1.324 271 H CB -0.112 29.634 29.762 -0.028 0.000 1.446 271 H HN 0.307 nan 8.280 nan 0.000 0.537 272 L N 2.347 123.515 121.223 -0.091 0.000 2.598 272 L HA 0.158 4.769 4.340 0.452 0.000 0.241 272 L C 1.370 178.135 176.870 -0.174 0.000 1.244 272 L CA 0.172 54.943 54.840 -0.115 0.000 1.198 272 L CB 0.415 42.462 42.059 -0.019 0.000 1.448 272 L HN 0.400 nan 8.230 nan 0.000 0.406 273 T N -2.210 112.139 114.554 -0.341 0.000 2.915 273 T HA -0.185 4.436 4.350 0.452 0.000 0.269 273 T C 1.847 176.214 174.700 -0.554 0.000 1.071 273 T CA 0.589 62.437 62.100 -0.421 0.000 1.132 273 T CB -0.042 68.446 68.868 -0.634 0.000 0.878 273 T HN 0.515 nan 8.240 nan 0.000 0.479 274 M N -1.680 117.401 119.600 -0.864 0.000 2.629 274 M HA 0.133 4.884 4.480 0.452 0.000 0.257 274 M C 0.935 176.798 176.300 -0.727 0.000 1.071 274 M CA 0.908 55.602 55.300 -1.010 0.000 1.077 274 M CB -1.461 30.387 32.600 -1.253 0.000 1.423 274 M HN 0.510 nan 8.290 nan 0.000 0.508 275 W N 0.849 121.990 121.300 -0.265 0.000 2.904 275 W HA 0.210 5.148 4.660 0.463 0.000 0.265 275 W C 1.908 178.351 176.519 -0.126 0.000 1.138 275 W CA -0.200 57.046 57.345 -0.164 0.000 1.455 275 W CB 0.411 29.768 29.460 -0.172 0.000 0.924 275 W HN 0.226 nan 8.180 nan 0.000 0.619 276 E N -0.099 120.133 120.200 0.054 0.000 2.216 276 E HA -0.116 4.505 4.350 0.452 0.000 0.192 276 E C 0.172 176.799 176.600 0.045 0.000 0.988 276 E CA 0.950 57.373 56.400 0.037 0.000 0.834 276 E CB 0.155 29.860 29.700 0.008 0.000 0.772 276 E HN -0.065 nan 8.360 nan 0.000 0.479 277 D N -0.432 119.971 120.400 0.006 0.000 3.100 277 D HA 0.087 4.998 4.640 0.452 0.000 0.350 277 D C 0.659 176.974 176.300 0.024 0.000 1.310 277 D CA -0.205 53.831 54.000 0.060 0.000 0.741 277 D CB -0.004 40.899 40.800 0.172 0.000 1.248 277 D HN -0.130 nan 8.370 nan 0.000 0.527 278 R N 0.218 120.700 120.500 -0.029 0.000 2.140 278 R HA -0.243 4.368 4.340 0.452 0.000 0.250 278 R C 0.934 177.229 176.300 -0.008 0.000 1.150 278 R CA 1.986 58.034 56.100 -0.087 0.000 0.966 278 R CB 0.320 30.556 30.300 -0.107 0.000 0.869 278 R HN 0.104 nan 8.270 nan 0.000 0.445 279 E N -1.017 119.198 120.200 0.025 0.000 2.072 279 E HA -0.018 4.603 4.350 0.452 0.000 0.190 279 E C 1.804 178.442 176.600 0.063 0.000 0.982 279 E CA 1.319 57.739 56.400 0.032 0.000 0.803 279 E CB -0.400 29.319 29.700 0.031 0.000 0.755 279 E HN 0.571 nan 8.360 nan 0.000 0.453 280 G N -0.341 108.534 108.800 0.125 0.000 2.402 280 G HA2 -0.299 3.932 3.960 0.452 0.000 0.216 280 G HA3 -0.299 3.932 3.960 0.452 0.000 0.216 280 G C 1.547 176.617 174.900 0.283 0.000 1.162 280 G CA 0.796 46.023 45.100 0.210 0.000 0.777 280 G HN 0.288 nan 8.290 nan 0.000 0.539 281 Y N 1.704 122.054 120.300 0.085 0.000 2.114 281 Y HA -0.111 4.674 4.550 0.391 0.000 0.284 281 Y C 2.652 178.513 175.900 -0.065 0.000 1.143 281 Y CA 2.168 60.221 58.100 -0.079 0.000 1.135 281 Y CB -0.489 37.768 38.460 -0.338 0.000 0.980 281 Y HN 0.274 nan 8.280 nan 0.000 0.499 282 N N -0.131 118.569 118.700 0.000 0.000 2.149 282 N HA -0.209 4.802 4.740 0.452 0.000 0.188 282 N C 1.880 177.320 175.510 -0.116 0.000 1.019 282 N CA 1.288 54.289 53.050 -0.080 0.000 0.857 282 N CB -0.193 38.278 38.487 -0.028 0.000 0.997 282 N HN 0.318 nan 8.380 nan 0.000 0.426 283 K N 0.906 121.265 120.400 -0.070 0.000 2.031 283 K HA -0.107 4.484 4.320 0.452 0.000 0.205 283 K C 2.025 178.559 176.600 -0.110 0.000 1.049 283 K CA 0.718 56.961 56.287 -0.072 0.000 0.939 283 K CB -0.140 32.337 32.500 -0.038 0.000 0.717 283 K HN 0.031 nan 8.250 nan 0.000 0.438 284 L N 1.474 122.622 121.223 -0.126 0.000 1.971 284 L HA -0.211 4.400 4.340 0.452 0.000 0.215 284 L C 2.112 178.870 176.870 -0.187 0.000 1.072 284 L CA 1.584 56.315 54.840 -0.182 0.000 0.758 284 L CB -0.605 41.343 42.059 -0.186 0.000 0.889 284 L HN 0.177 nan 8.230 nan 0.000 0.433 285 L N -0.492 120.553 121.223 -0.295 0.000 2.079 285 L HA -0.207 4.404 4.340 0.452 0.000 0.210 285 L C 2.757 179.532 176.870 -0.159 0.000 1.081 285 L CA 1.956 56.646 54.840 -0.251 0.000 0.752 285 L CB -1.117 40.704 42.059 -0.397 0.000 0.896 285 L HN 0.564 nan 8.230 nan 0.000 0.433 286 S N -1.787 113.812 115.700 -0.168 0.000 2.383 286 S HA -0.159 4.582 4.470 0.452 0.000 0.227 286 S C 1.715 176.231 174.600 -0.139 0.000 1.026 286 S CA 1.080 59.186 58.200 -0.157 0.000 0.981 286 S CB -0.480 62.644 63.200 -0.126 0.000 0.818 286 S HN 0.409 nan 8.310 nan 0.000 0.472 287 D N 0.934 121.275 120.400 -0.099 0.000 2.084 287 D HA -0.017 4.894 4.640 0.452 0.000 0.196 287 D C 1.625 177.890 176.300 -0.058 0.000 0.985 287 D CA 0.992 54.943 54.000 -0.081 0.000 0.826 287 D CB -0.475 40.288 40.800 -0.062 0.000 0.978 287 D HN 0.420 nan 8.370 nan 0.000 0.456 288 F N 1.874 121.741 119.950 -0.138 0.000 2.065 288 F HA -0.221 4.579 4.527 0.456 0.000 0.298 288 F C 2.269 178.048 175.800 -0.034 0.000 1.112 288 F CA 1.331 59.310 58.000 -0.035 0.000 1.212 288 F CB -0.460 38.535 39.000 -0.008 0.000 0.975 288 F HN -0.135 nan 8.300 nan 0.000 0.476 289 I N 0.198 120.634 120.570 -0.224 0.000 2.099 289 I HA -0.364 4.077 4.170 0.452 0.000 0.239 289 I C 2.412 178.238 176.117 -0.486 0.000 1.066 289 I CA 1.637 62.474 61.300 -0.771 0.000 1.324 289 I CB -0.745 36.677 38.000 -0.963 0.000 1.037 289 I HN 0.171 nan 8.210 nan 0.000 0.401 290 L N 0.331 121.363 121.223 -0.319 0.000 2.187 290 L HA -0.205 4.406 4.340 0.452 0.000 0.213 290 L C 2.023 178.772 176.870 -0.201 0.000 1.100 290 L CA 1.353 56.069 54.840 -0.208 0.000 0.765 290 L CB -0.600 41.362 42.059 -0.161 0.000 0.904 290 L HN 0.252 nan 8.230 nan 0.000 0.437 291 K N -1.138 119.081 120.400 -0.300 0.000 2.444 291 K HA 0.036 4.627 4.320 0.452 0.000 0.193 291 K C 0.381 176.595 176.600 -0.642 0.000 1.024 291 K CA 0.296 56.324 56.287 -0.433 0.000 1.077 291 K CB 0.218 32.417 32.500 -0.501 0.000 0.833 291 K HN 0.337 nan 8.250 nan 0.000 0.517 292 H N -0.284 118.706 119.070 -0.132 0.000 2.777 292 H HA 0.116 4.941 4.556 0.448 0.000 0.244 292 H C -0.124 175.272 175.328 0.113 0.000 1.185 292 H CA -0.579 55.442 56.048 -0.046 0.000 0.945 292 H CB 0.362 30.046 29.762 -0.130 0.000 1.994 292 H HN -0.030 nan 8.280 nan 0.000 0.638 293 L N 0.000 121.307 121.223 0.140 0.000 2.949 293 L HA 0.000 4.611 4.340 0.452 0.000 0.249 293 L CA 0.000 54.927 54.840 0.146 0.000 0.813 293 L CB 0.000 42.088 42.059 0.048 0.000 0.961 293 L HN 0.000 nan 8.230 nan 0.000 0.502