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 2oyr_1_A DATA FIRST_RESID 2 DATA SEQUENCE KICLIDETGA GDGALSVLAA RWGLEHDEDN LXALVLTPEH LELRKRDEPK DATA SEQUENCE LGGIFVDFVG GAXAHRRKFG GGRGEAVAKA VGIKGDYLPD VVDATAGLGR DATA SEQUENCE DAFVLASVGC RVRXLERNPV VAALLDDGLA RGYADAEIGG WLQERLQLIH DATA SEQUENCE ASSLTALTDI TPRPQVVYLD PXFPHKQXXX XXKKEXRVFQ SLVGPDLDAD DATA SEQUENCE GLLEPARLLA TKRVVVKRPD YAPPLANVAT PNAVVTKGHR FDIYAGTPV 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 0.000 176.591 176.600 -0.014 0.000 0.988 2 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 2 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 3 I N 0.420 120.976 120.570 -0.023 0.000 2.739 3 I HA 0.142 4.312 4.170 -0.000 0.000 0.295 3 I C -1.488 174.614 176.117 -0.026 0.000 1.677 3 I CA -0.752 60.535 61.300 -0.021 0.000 0.976 3 I CB 1.494 39.495 38.000 0.002 0.000 1.430 3 I HN 0.864 nan 8.210 nan 0.000 0.525 4 C N 7.331 126.618 119.300 -0.022 0.000 2.442 4 C HA 0.504 4.964 4.460 -0.000 0.000 0.362 4 C C -0.045 175.033 174.990 0.147 0.000 1.242 4 C CA -0.379 58.647 59.018 0.012 0.000 1.741 4 C CB -1.443 26.299 27.740 0.002 0.000 2.378 4 C HN 0.487 nan 8.230 nan 0.000 0.549 5 L N 8.053 129.486 121.223 0.350 0.000 2.265 5 L HA 0.515 4.855 4.340 -0.000 0.000 0.288 5 L C 0.095 177.036 176.870 0.119 0.000 1.058 5 L CA 0.127 55.087 54.840 0.201 0.000 0.809 5 L CB 0.569 42.730 42.059 0.171 0.000 1.179 5 L HN 0.542 nan 8.230 nan 0.000 0.429 6 I N 2.575 123.184 120.570 0.065 0.000 2.465 6 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 6 I C -0.707 175.413 176.117 0.005 0.000 1.014 6 I CA -0.565 60.753 61.300 0.030 0.000 1.093 6 I CB 2.227 40.249 38.000 0.036 0.000 1.267 6 I HN 0.465 nan 8.210 nan 0.000 0.431 7 D N 5.966 126.358 120.400 -0.013 0.000 2.392 7 D HA 0.234 4.874 4.640 -0.000 0.000 0.228 7 D C -0.203 176.082 176.300 -0.024 0.000 1.074 7 D CA -0.087 53.901 54.000 -0.020 0.000 0.838 7 D CB 1.099 41.883 40.800 -0.028 0.000 1.067 7 D HN 0.529 nan 8.370 nan 0.000 0.511 8 E N 1.895 122.076 120.200 -0.032 0.000 2.815 8 E HA 0.065 4.415 4.350 -0.000 0.000 0.211 8 E C 0.821 177.390 176.600 -0.052 0.000 1.004 8 E CA 0.052 56.428 56.400 -0.041 0.000 1.173 8 E CB 0.720 30.392 29.700 -0.048 0.000 1.163 8 E HN 0.492 nan 8.360 nan 0.000 0.449 9 T N -3.735 110.793 114.554 -0.044 0.000 3.015 9 T HA 0.159 4.509 4.350 -0.000 0.000 0.250 9 T C 1.724 176.402 174.700 -0.037 0.000 1.057 9 T CA 0.569 62.641 62.100 -0.046 0.000 1.066 9 T CB 0.367 69.212 68.868 -0.038 0.000 0.959 9 T HN 0.228 nan 8.240 nan 0.000 0.488 10 G N 1.140 109.922 108.800 -0.031 0.000 2.166 10 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 10 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 10 G C 1.065 175.951 174.900 -0.022 0.000 0.986 10 G CA 0.430 45.515 45.100 -0.026 0.000 0.683 10 G HN 1.094 nan 8.290 nan 0.000 0.527 11 A N -0.541 122.266 122.820 -0.022 0.000 1.878 11 A HA 0.515 4.835 4.320 -0.000 0.000 0.213 11 A C 2.898 180.473 177.584 -0.015 0.000 1.192 11 A CA 2.214 54.241 52.037 -0.018 0.000 0.619 11 A CB -0.630 18.360 19.000 -0.016 0.000 0.837 11 A HN 2.395 nan 8.150 nan 0.000 0.446 12 G N 0.279 109.069 108.800 -0.016 0.000 2.148 12 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 12 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 12 G C 0.252 175.145 174.900 -0.012 0.000 0.981 12 G CA 1.065 46.156 45.100 -0.015 0.000 0.670 12 G HN 0.803 nan 8.290 nan 0.000 0.528 13 D N -0.440 119.954 120.400 -0.010 0.000 2.340 13 D HA 0.372 5.012 4.640 -0.000 0.000 0.220 13 D C 1.833 178.130 176.300 -0.005 0.000 1.039 13 D CA 0.612 54.608 54.000 -0.006 0.000 0.866 13 D CB -0.553 40.244 40.800 -0.005 0.000 0.913 13 D HN 1.565 nan 8.370 nan 0.000 0.523 14 G N -0.184 108.612 108.800 -0.006 0.000 2.143 14 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.249 14 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.249 14 G C 1.231 176.134 174.900 0.004 0.000 0.981 14 G CA 0.550 45.648 45.100 -0.004 0.000 0.665 14 G HN 0.706 nan 8.290 nan 0.000 0.528 15 A N -0.075 122.749 122.820 0.006 0.000 1.892 15 A HA 0.061 4.381 4.320 -0.000 0.000 0.218 15 A C 2.409 180.011 177.584 0.029 0.000 1.188 15 A CA 1.994 54.041 52.037 0.017 0.000 0.631 15 A CB -0.382 18.627 19.000 0.015 0.000 0.822 15 A HN 0.996 nan 8.150 nan 0.000 0.447 16 L N -0.461 120.775 121.223 0.021 0.000 2.046 16 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 16 L C 2.729 179.621 176.870 0.037 0.000 1.077 16 L CA 1.775 56.634 54.840 0.032 0.000 0.747 16 L CB -0.281 41.785 42.059 0.012 0.000 0.896 16 L HN 0.403 nan 8.230 nan 0.000 0.432 17 S N -0.861 114.850 115.700 0.018 0.000 2.368 17 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 17 S C 1.884 176.499 174.600 0.025 0.000 1.029 17 S CA 1.195 59.405 58.200 0.017 0.000 0.988 17 S CB -0.136 63.065 63.200 0.002 0.000 0.838 17 S HN 0.253 nan 8.310 nan 0.000 0.462 18 V N 1.931 121.857 119.914 0.021 0.000 2.343 18 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 18 V C 2.173 178.282 176.094 0.025 0.000 1.051 18 V CA 1.489 63.796 62.300 0.012 0.000 1.036 18 V CB -0.610 31.217 31.823 0.008 0.000 0.654 18 V HN 0.411 nan 8.190 nan 0.000 0.451 19 L N 0.281 121.548 121.223 0.074 0.000 2.046 19 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 19 L C 2.495 179.494 176.870 0.214 0.000 1.077 19 L CA 1.902 56.842 54.840 0.168 0.000 0.747 19 L CB -0.496 41.681 42.059 0.197 0.000 0.896 19 L HN 0.267 nan 8.230 nan 0.000 0.432 20 A N -0.260 122.646 122.820 0.145 0.000 1.902 20 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 20 A C 2.433 180.080 177.584 0.105 0.000 1.181 20 A CA 1.630 53.753 52.037 0.143 0.000 0.623 20 A CB -1.013 18.047 19.000 0.100 0.000 0.818 20 A HN 0.581 nan 8.150 nan 0.000 0.443 21 A N -0.146 122.703 122.820 0.049 0.000 1.877 21 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 21 A C 2.260 179.819 177.584 -0.041 0.000 1.186 21 A CA 1.805 53.848 52.037 0.010 0.000 0.620 21 A CB -0.550 18.446 19.000 -0.007 0.000 0.822 21 A HN 0.569 nan 8.150 nan 0.000 0.443 22 R N -1.508 118.919 120.500 -0.122 0.000 2.091 22 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 22 R C 1.443 177.462 176.300 -0.467 0.000 1.136 22 R CA 2.014 57.904 56.100 -0.350 0.000 0.959 22 R CB -0.321 29.673 30.300 -0.511 0.000 0.856 22 R HN 0.690 nan 8.270 nan 0.000 0.437 23 W N -0.321 120.995 121.300 0.027 0.000 3.278 23 W HA 0.353 5.014 4.660 0.000 0.000 0.308 23 W C 0.837 177.390 176.519 0.057 0.000 1.253 23 W CA 0.138 57.495 57.345 0.020 0.000 1.759 23 W CB 0.533 29.971 29.460 -0.037 0.000 1.093 23 W HN 0.355 nan 8.180 nan 0.000 0.648 24 G N 1.683 110.591 108.800 0.180 0.000 2.273 24 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.280 24 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.280 24 G C -0.172 174.814 174.900 0.144 0.000 1.047 24 G CA -0.254 44.931 45.100 0.142 0.000 0.869 24 G HN 0.212 nan 8.290 nan 0.000 0.502 25 L N -0.396 120.919 121.223 0.153 0.000 2.334 25 L HA 0.593 4.933 4.340 -0.000 0.000 0.277 25 L C 0.644 177.575 176.870 0.101 0.000 1.075 25 L CA -0.607 54.307 54.840 0.124 0.000 0.804 25 L CB 1.568 43.707 42.059 0.134 0.000 1.174 25 L HN 0.323 nan 8.230 nan 0.000 0.438 26 E N 2.574 122.824 120.200 0.083 0.000 2.145 26 E HA 0.122 4.472 4.350 -0.000 0.000 0.270 26 E C -0.786 175.869 176.600 0.092 0.000 0.906 26 E CA -0.704 55.745 56.400 0.080 0.000 0.761 26 E CB 1.010 30.741 29.700 0.051 0.000 1.116 26 E HN 0.556 nan 8.360 nan 0.000 0.408 27 H N 4.184 123.268 119.070 0.024 0.000 2.964 27 H HA 0.003 4.559 4.556 -0.000 0.000 0.328 27 H C -1.194 174.142 175.328 0.014 0.000 1.030 27 H CA 0.541 56.600 56.048 0.019 0.000 1.445 27 H CB 0.948 30.720 29.762 0.017 0.000 1.449 27 H HN 0.453 nan 8.280 nan 0.000 0.581 28 D N 4.947 125.023 120.400 -0.539 0.000 2.375 28 D HA 0.068 4.708 4.640 -0.000 0.000 0.259 28 D C 0.786 176.771 176.300 -0.525 0.000 1.235 28 D CA -0.491 53.262 54.000 -0.412 0.000 0.924 28 D CB 0.790 41.484 40.800 -0.178 0.000 1.143 28 D HN 0.567 nan 8.370 nan 0.000 0.529 29 E N 1.603 121.448 120.200 -0.590 0.000 2.136 29 E HA -0.176 4.174 4.350 -0.000 0.000 0.202 29 E C 0.211 176.739 176.600 -0.120 0.000 1.019 29 E CA 1.201 57.437 56.400 -0.273 0.000 0.819 29 E CB 0.282 29.947 29.700 -0.059 0.000 0.739 29 E HN 0.596 nan 8.360 nan 0.000 0.458 30 D N 0.490 120.827 120.400 -0.105 0.000 2.358 30 D HA -0.006 4.634 4.640 -0.000 0.000 0.224 30 D C 0.427 176.692 176.300 -0.059 0.000 1.123 30 D CA -0.173 53.791 54.000 -0.059 0.000 0.833 30 D CB -0.248 40.527 40.800 -0.042 0.000 0.946 30 D HN 0.061 nan 8.370 nan 0.000 0.505 31 N N 1.364 120.015 118.700 -0.080 0.000 2.479 31 N HA 0.043 4.783 4.740 -0.000 0.000 0.257 31 N C 0.408 175.894 175.510 -0.039 0.000 1.232 31 N CA -0.015 52.998 53.050 -0.062 0.000 0.920 31 N CB 1.222 39.665 38.487 -0.074 0.000 1.105 31 N HN 0.030 nan 8.380 nan 0.000 0.444 35 L N 2.684 123.930 121.223 0.038 0.000 2.294 35 L HA 0.728 5.068 4.340 -0.000 0.000 0.283 35 L C -0.988 175.908 176.870 0.044 0.000 1.015 35 L CA -0.354 54.508 54.840 0.037 0.000 0.831 35 L CB 1.446 43.523 42.059 0.029 0.000 1.217 35 L HN 0.562 nan 8.230 nan 0.000 0.420 36 V N 5.802 125.741 119.914 0.043 0.000 2.417 36 V HA 0.408 4.528 4.120 -0.000 0.000 0.291 36 V C -0.327 175.779 176.094 0.020 0.000 1.024 36 V CA -0.743 61.576 62.300 0.031 0.000 0.861 36 V CB 1.608 33.447 31.823 0.026 0.000 0.985 36 V HN 0.596 nan 8.190 nan 0.000 0.436 37 L N 6.097 127.322 121.223 0.004 0.000 2.261 37 L HA 0.635 4.975 4.340 -0.000 0.000 0.289 37 L C 0.583 177.419 176.870 -0.057 0.000 1.059 37 L CA 0.674 55.507 54.840 -0.013 0.000 0.816 37 L CB 1.156 43.214 42.059 -0.001 0.000 1.191 37 L HN 0.960 nan 8.230 nan 0.000 0.431 38 T N 1.772 116.255 114.554 -0.118 0.000 2.937 38 T HA 0.586 4.936 4.350 -0.000 0.000 0.283 38 T C -2.012 172.573 174.700 -0.193 0.000 1.012 38 T CA -1.789 60.201 62.100 -0.184 0.000 0.997 38 T CB 1.431 70.107 68.868 -0.320 0.000 1.136 38 T HN 0.395 nan 8.240 nan 0.000 0.551 39 P HA 0.078 nan 4.420 nan 0.000 0.226 39 P C 1.063 178.253 177.300 -0.183 0.000 1.153 39 P CA 0.598 63.611 63.100 -0.146 0.000 0.777 39 P CB 0.192 31.822 31.700 -0.117 0.000 0.794 40 E N -1.181 118.824 120.200 -0.325 0.000 2.201 40 E HA 0.052 4.402 4.350 -0.000 0.000 0.193 40 E C 0.978 177.390 176.600 -0.314 0.000 0.957 40 E CA 0.829 57.018 56.400 -0.352 0.000 0.858 40 E CB -0.016 29.390 29.700 -0.489 0.000 0.816 40 E HN 0.528 nan 8.360 nan 0.000 0.475 41 H N -2.250 116.704 119.070 -0.194 0.000 2.868 41 H HA 0.290 4.846 4.556 0.000 0.000 0.278 41 H C -1.403 173.848 175.328 -0.128 0.000 1.454 41 H CA -0.945 54.999 56.048 -0.172 0.000 1.145 41 H CB 0.450 30.043 29.762 -0.282 0.000 1.808 41 H HN -0.027 nan 8.280 nan 0.000 0.500 42 L N 2.079 123.410 121.223 0.180 0.000 2.275 42 L HA 0.327 4.667 4.340 -0.000 0.000 0.288 42 L C 0.006 176.992 176.870 0.194 0.000 1.046 42 L CA 0.176 55.091 54.840 0.125 0.000 0.805 42 L CB 0.869 42.962 42.059 0.057 0.000 1.193 42 L HN 0.774 nan 8.230 nan 0.000 0.426 43 E N 3.984 124.298 120.200 0.191 0.000 2.359 43 E HA 0.590 4.939 4.350 -0.000 0.000 0.266 43 E C -1.622 175.044 176.600 0.110 0.000 0.920 43 E CA -1.127 55.387 56.400 0.191 0.000 0.788 43 E CB 2.121 31.989 29.700 0.281 0.000 1.279 43 E HN 0.430 nan 8.360 nan 0.000 0.438 44 L N 1.001 122.283 121.223 0.099 0.000 2.322 44 L HA 0.538 4.878 4.340 -0.000 0.000 0.281 44 L C -1.001 175.907 176.870 0.064 0.000 1.014 44 L CA -0.263 54.614 54.840 0.062 0.000 0.815 44 L CB 1.289 43.379 42.059 0.052 0.000 1.247 44 L HN 0.598 nan 8.230 nan 0.000 0.421 45 R N 3.347 123.874 120.500 0.046 0.000 2.807 45 R HA 0.462 4.802 4.340 -0.000 0.000 0.276 45 R C -1.073 175.241 176.300 0.022 0.000 0.979 45 R CA -1.006 55.118 56.100 0.040 0.000 0.928 45 R CB 1.950 32.275 30.300 0.041 0.000 1.191 45 R HN 0.453 nan 8.270 nan 0.000 0.471 46 K N 2.525 122.937 120.400 0.020 0.000 2.357 46 K HA 0.176 4.496 4.320 -0.000 0.000 0.251 46 K C 0.545 177.151 176.600 0.009 0.000 1.069 46 K CA -0.241 56.051 56.287 0.009 0.000 0.994 46 K CB 0.539 33.044 32.500 0.008 0.000 1.411 46 K HN 0.500 nan 8.250 nan 0.000 0.450 47 R N 1.044 121.548 120.500 0.007 0.000 2.174 47 R HA -0.204 4.136 4.340 -0.000 0.000 0.253 47 R C 1.134 177.437 176.300 0.005 0.000 1.165 47 R CA 2.032 58.136 56.100 0.007 0.000 0.984 47 R CB -0.163 30.139 30.300 0.004 0.000 0.873 47 R HN 0.677 nan 8.270 nan 0.000 0.456 48 D N 0.090 120.491 120.400 0.002 0.000 2.355 48 D HA -0.081 4.559 4.640 -0.000 0.000 0.218 48 D C 0.115 176.417 176.300 0.003 0.000 1.004 48 D CA 0.569 54.570 54.000 0.001 0.000 0.880 48 D CB 0.148 40.947 40.800 -0.002 0.000 0.911 48 D HN 0.229 nan 8.370 nan 0.000 0.528 49 E N 0.269 120.472 120.200 0.006 0.000 3.386 49 E HA 0.184 4.534 4.350 -0.000 0.000 0.236 49 E C -2.130 174.477 176.600 0.011 0.000 1.227 49 E CA -1.572 54.832 56.400 0.007 0.000 0.970 49 E CB 1.880 31.584 29.700 0.006 0.000 1.343 49 E HN -0.009 nan 8.360 nan 0.000 0.397 50 P HA -0.170 nan 4.420 nan 0.000 0.218 50 P C 1.012 178.322 177.300 0.017 0.000 1.148 50 P CA 0.916 64.025 63.100 0.015 0.000 0.822 50 P CB 0.351 32.059 31.700 0.013 0.000 0.784 51 K N -0.599 119.809 120.400 0.013 0.000 2.281 51 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 51 K C 1.740 178.349 176.600 0.014 0.000 1.046 51 K CA 0.948 57.242 56.287 0.012 0.000 0.938 51 K CB -1.014 31.490 32.500 0.008 0.000 0.737 51 K HN 0.189 nan 8.250 nan 0.000 0.458 52 L N -0.773 120.459 121.223 0.015 0.000 2.395 52 L HA 0.063 4.403 4.340 -0.000 0.000 0.218 52 L C 1.147 178.032 176.870 0.024 0.000 1.130 52 L CA 0.290 55.139 54.840 0.015 0.000 0.826 52 L CB -0.895 41.173 42.059 0.015 0.000 0.941 52 L HN 0.387 nan 8.230 nan 0.000 0.451 53 G N -0.348 108.471 108.800 0.032 0.000 2.698 53 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.233 53 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.233 53 G C 0.027 174.966 174.900 0.066 0.000 1.352 53 G CA -0.517 44.614 45.100 0.051 0.000 0.879 53 G HN 0.456 nan 8.290 nan 0.000 0.567 54 G N -0.898 107.967 108.800 0.108 0.000 2.417 54 G HA2 0.849 4.809 3.960 -0.000 0.000 0.334 54 G HA3 0.849 4.809 3.960 -0.000 0.000 0.334 54 G C 0.025 175.026 174.900 0.168 0.000 1.150 54 G CA -0.216 44.966 45.100 0.138 0.000 0.923 54 G HN 1.656 nan 8.290 nan 0.000 0.485 55 I N -1.001 119.643 120.570 0.122 0.000 2.530 55 I HA 0.916 5.086 4.170 -0.000 0.000 0.297 55 I C -1.076 175.068 176.117 0.046 0.000 1.011 55 I CA -1.193 60.103 61.300 -0.006 0.000 1.107 55 I CB 2.147 40.114 38.000 -0.056 0.000 1.285 55 I HN 0.454 nan 8.210 nan 0.000 0.436 56 F N 2.744 122.554 119.950 -0.234 0.000 2.668 56 F HA 0.747 5.274 4.527 0.000 0.000 0.309 56 F C -1.382 174.204 175.800 -0.356 0.000 1.117 56 F CA -1.397 56.409 58.000 -0.324 0.000 0.951 56 F CB 0.902 39.528 39.000 -0.624 0.000 1.323 56 F HN 0.202 nan 8.300 nan 0.000 0.451 57 V N 1.771 121.521 119.914 -0.274 0.000 2.432 57 V HA 0.361 4.481 4.120 -0.000 0.000 0.271 57 V C -0.995 174.812 176.094 -0.477 0.000 1.046 57 V CA 0.176 62.184 62.300 -0.486 0.000 0.945 57 V CB 0.850 32.392 31.823 -0.468 0.000 0.992 57 V HN 0.749 nan 8.190 nan 0.000 0.471 58 D N 3.635 123.655 120.400 -0.633 0.000 2.402 58 D HA 0.375 5.015 4.640 -0.000 0.000 0.252 58 D C 0.089 176.053 176.300 -0.560 0.000 1.294 58 D CA -0.475 53.274 54.000 -0.419 0.000 0.948 58 D CB 1.067 41.774 40.800 -0.154 0.000 1.202 58 D HN 0.238 nan 8.370 nan 0.000 0.561 59 F N 1.893 121.623 119.950 -0.367 0.000 2.512 59 F HA 0.034 4.561 4.527 -0.000 0.000 0.296 59 F C 2.193 177.775 175.800 -0.364 0.000 1.110 59 F CA 0.135 57.730 58.000 -0.676 0.000 1.446 59 F CB 0.036 38.557 39.000 -0.798 0.000 1.092 59 F HN 0.307 nan 8.300 nan 0.000 0.554 60 V N -1.008 118.898 119.914 -0.013 0.000 2.535 60 V HA 0.175 4.295 4.120 -0.000 0.000 0.246 60 V C 1.509 177.645 176.094 0.069 0.000 1.045 60 V CA 1.296 63.628 62.300 0.053 0.000 1.058 60 V CB -0.835 31.016 31.823 0.047 0.000 0.689 60 V HN 0.297 nan 8.190 nan 0.000 0.461 61 G N -2.123 106.701 108.800 0.039 0.000 3.243 61 G HA2 0.590 4.550 3.960 -0.000 0.000 0.248 61 G HA3 0.590 4.550 3.960 -0.000 0.000 0.248 61 G C 0.349 175.271 174.900 0.037 0.000 1.267 61 G CA 0.081 45.219 45.100 0.063 0.000 0.906 61 G HN 0.768 nan 8.290 nan 0.000 0.592 62 G N -0.372 108.459 108.800 0.052 0.000 2.581 62 G HA2 0.238 4.198 3.960 -0.000 0.000 0.291 62 G HA3 0.238 4.198 3.960 -0.000 0.000 0.291 62 G C 0.983 175.907 174.900 0.040 0.000 1.277 62 G CA 1.033 46.141 45.100 0.014 0.000 0.959 62 G HN 2.111 nan 8.290 nan 0.000 0.554 66 H N 1.035 120.202 119.070 0.161 0.000 2.357 66 H HA -0.004 4.552 4.556 -0.000 0.000 0.301 66 H C 2.123 177.596 175.328 0.241 0.000 1.082 66 H CA 1.844 58.039 56.048 0.246 0.000 1.342 66 H CB -0.050 29.852 29.762 0.233 0.000 1.389 66 H HN 0.517 nan 8.280 nan 0.000 0.511 67 R N 0.514 121.204 120.500 0.318 0.000 2.096 67 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 67 R C 2.653 179.010 176.300 0.094 0.000 1.127 67 R CA 0.901 57.136 56.100 0.224 0.000 0.968 67 R CB -0.104 30.323 30.300 0.211 0.000 0.861 67 R HN 0.183 nan 8.270 nan 0.000 0.440 68 R N 0.621 121.177 120.500 0.095 0.000 2.096 68 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 68 R C 2.013 178.234 176.300 -0.132 0.000 1.127 68 R CA 1.651 57.745 56.100 -0.010 0.000 0.968 68 R CB -0.037 30.312 30.300 0.081 0.000 0.861 68 R HN 0.163 nan 8.270 nan 0.000 0.440 69 K N -1.048 119.203 120.400 -0.248 0.000 2.211 69 K HA -0.032 4.288 4.320 -0.000 0.000 0.201 69 K C 0.919 177.089 176.600 -0.715 0.000 1.052 69 K CA 0.885 56.836 56.287 -0.560 0.000 0.973 69 K CB 0.250 32.231 32.500 -0.864 0.000 0.766 69 K HN 0.048 nan 8.250 nan 0.000 0.466 70 F N -1.121 118.733 119.950 -0.161 0.000 2.682 70 F HA 0.311 4.838 4.527 0.000 0.000 0.308 70 F C 1.797 177.561 175.800 -0.060 0.000 1.093 70 F CA -0.093 57.820 58.000 -0.144 0.000 1.244 70 F CB 0.357 39.196 39.000 -0.268 0.000 1.052 70 F HN 0.031 nan 8.300 nan 0.000 0.573 71 G N -0.039 108.813 108.800 0.085 0.000 2.443 71 G HA2 0.236 4.196 3.960 -0.000 0.000 0.219 71 G HA3 0.236 4.196 3.960 -0.000 0.000 0.219 71 G C 1.735 176.653 174.900 0.031 0.000 1.131 71 G CA 0.929 46.075 45.100 0.076 0.000 0.775 71 G HN 0.588 nan 8.290 nan 0.000 0.547 72 G N -1.687 107.107 108.800 -0.010 0.000 2.231 72 G HA2 0.210 4.170 3.960 -0.000 0.000 0.206 72 G HA3 0.210 4.170 3.960 -0.000 0.000 0.206 72 G C 1.482 176.344 174.900 -0.064 0.000 0.996 72 G CA 0.733 45.816 45.100 -0.028 0.000 0.645 72 G HN 1.876 nan 8.290 nan 0.000 0.498 73 G N 1.176 109.926 108.800 -0.084 0.000 2.646 73 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.324 73 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.324 73 G C 1.329 176.159 174.900 -0.116 0.000 1.195 73 G CA 2.710 47.737 45.100 -0.122 0.000 0.976 73 G HN 1.874 nan 8.290 nan 0.000 0.546 74 R N 1.235 121.666 120.500 -0.115 0.000 2.249 74 R HA 0.209 4.549 4.340 -0.000 0.000 0.230 74 R C 2.460 178.711 176.300 -0.082 0.000 1.121 74 R CA 2.032 58.069 56.100 -0.104 0.000 0.997 74 R CB -0.660 29.585 30.300 -0.092 0.000 0.867 74 R HN 0.877 nan 8.270 nan 0.000 0.465 75 G N 0.686 109.445 108.800 -0.068 0.000 2.813 75 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.209 75 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.209 75 G C 0.023 174.896 174.900 -0.045 0.000 1.150 75 G CA -0.367 44.704 45.100 -0.048 0.000 0.785 75 G HN 0.299 nan 8.290 nan 0.000 0.535 76 E N -0.072 120.091 120.200 -0.061 0.000 2.404 76 E HA 0.291 4.641 4.350 -0.000 0.000 0.261 76 E C 1.469 178.018 176.600 -0.085 0.000 1.074 76 E CA 0.069 56.438 56.400 -0.053 0.000 0.917 76 E CB 1.163 30.824 29.700 -0.064 0.000 0.965 76 E HN 0.092 nan 8.360 nan 0.000 0.433 77 A N 3.167 125.959 122.820 -0.047 0.000 1.908 77 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 77 A C 2.094 179.430 177.584 -0.413 0.000 1.181 77 A CA 1.529 53.520 52.037 -0.077 0.000 0.627 77 A CB -0.529 18.572 19.000 0.167 0.000 0.818 77 A HN 0.468 nan 8.150 nan 0.000 0.445 78 V N -0.416 119.156 119.914 -0.571 0.000 2.515 78 V HA -0.085 4.035 4.120 -0.000 0.000 0.250 78 V C 2.706 178.500 176.094 -0.500 0.000 1.058 78 V CA 2.093 63.852 62.300 -0.902 0.000 1.064 78 V CB -0.593 30.849 31.823 -0.634 0.000 0.675 78 V HN 0.592 nan 8.190 nan 0.000 0.461 79 A N -0.484 122.149 122.820 -0.311 0.000 1.930 79 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 79 A C 2.244 179.728 177.584 -0.166 0.000 1.175 79 A CA 1.786 53.692 52.037 -0.218 0.000 0.627 79 A CB -0.420 18.480 19.000 -0.166 0.000 0.815 79 A HN 0.585 nan 8.150 nan 0.000 0.443 80 K N -0.351 119.956 120.400 -0.155 0.000 2.155 80 K HA 0.068 4.388 4.320 -0.000 0.000 0.203 80 K C 2.251 178.800 176.600 -0.085 0.000 1.052 80 K CA 0.831 57.063 56.287 -0.092 0.000 0.948 80 K CB -0.219 32.241 32.500 -0.067 0.000 0.728 80 K HN 0.427 nan 8.250 nan 0.000 0.448 81 A N 1.493 124.217 122.820 -0.161 0.000 1.898 81 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 81 A C 2.307 179.870 177.584 -0.036 0.000 1.181 81 A CA 1.674 53.650 52.037 -0.101 0.000 0.620 81 A CB -0.754 18.118 19.000 -0.214 0.000 0.819 81 A HN 0.196 nan 8.150 nan 0.000 0.442 82 V N -3.214 116.651 119.914 -0.081 0.000 3.078 82 V HA 0.349 4.469 4.120 -0.000 0.000 0.265 82 V C 1.560 177.686 176.094 0.052 0.000 1.122 82 V CA 1.358 63.647 62.300 -0.017 0.000 1.141 82 V CB -0.977 30.793 31.823 -0.089 0.000 0.735 82 V HN 1.593 nan 8.190 nan 0.000 0.498 83 G N 0.079 108.912 108.800 0.055 0.000 2.179 83 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 83 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 83 G C -0.018 175.018 174.900 0.228 0.000 0.990 83 G CA -0.035 45.165 45.100 0.166 0.000 0.646 83 G HN 0.572 nan 8.290 nan 0.000 0.517 84 I N 1.250 121.851 120.570 0.052 0.000 2.828 84 I HA 0.231 4.401 4.170 -0.000 0.000 0.292 84 I C 0.618 176.776 176.117 0.068 0.000 1.206 84 I CA 1.075 62.376 61.300 0.001 0.000 1.420 84 I CB 0.669 38.608 38.000 -0.101 0.000 1.368 84 I HN 0.210 nan 8.210 nan 0.000 0.556 85 K N 5.340 125.821 120.400 0.135 0.000 2.561 85 K HA 0.444 4.764 4.320 -0.000 0.000 0.254 85 K C 0.127 176.777 176.600 0.083 0.000 0.942 85 K CA 0.117 56.456 56.287 0.087 0.000 0.818 85 K CB 1.460 34.009 32.500 0.081 0.000 1.306 85 K HN 0.744 nan 8.250 nan 0.000 0.435 86 G N 3.790 112.607 108.800 0.028 0.000 2.622 86 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.307 86 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.307 86 G C 0.264 175.174 174.900 0.017 0.000 1.226 86 G CA 0.773 45.883 45.100 0.017 0.000 0.997 86 G HN 0.745 nan 8.290 nan 0.000 0.551 87 D N -0.278 120.142 120.400 0.033 0.000 2.342 87 D HA 0.291 4.931 4.640 -0.000 0.000 0.221 87 D C 0.238 176.575 176.300 0.061 0.000 1.101 87 D CA -0.055 53.957 54.000 0.021 0.000 0.837 87 D CB -0.022 40.785 40.800 0.011 0.000 0.938 87 D HN 0.369 nan 8.370 nan 0.000 0.508 88 Y N 1.348 121.623 120.300 -0.041 0.000 2.504 88 Y HA 0.369 4.919 4.550 -0.000 0.000 0.351 88 Y C -0.911 174.963 175.900 -0.045 0.000 0.988 88 Y CA -0.548 57.531 58.100 -0.036 0.000 1.239 88 Y CB -0.009 38.433 38.460 -0.031 0.000 1.128 88 Y HN -0.148 nan 8.280 nan 0.000 0.525 89 L N 10.315 131.273 121.223 -0.441 0.000 2.433 89 L HA 0.361 4.701 4.340 -0.000 0.000 0.256 89 L C -2.225 174.348 176.870 -0.495 0.000 1.063 89 L CA -1.968 52.607 54.840 -0.441 0.000 0.922 89 L CB 1.085 43.007 42.059 -0.229 0.000 1.238 89 L HN 0.553 nan 8.230 nan 0.000 0.466 90 P HA 0.036 nan 4.420 nan 0.000 0.269 90 P C -0.839 176.346 177.300 -0.191 0.000 1.209 90 P CA -0.224 62.618 63.100 -0.430 0.000 0.776 90 P CB 1.104 32.559 31.700 -0.408 0.000 0.876 91 D N 0.929 121.277 120.400 -0.087 0.000 2.351 91 D HA 0.246 4.886 4.640 -0.000 0.000 0.251 91 D C -0.006 176.284 176.300 -0.017 0.000 1.137 91 D CA 0.139 54.116 54.000 -0.039 0.000 0.879 91 D CB 0.880 41.677 40.800 -0.005 0.000 1.181 91 D HN 0.023 nan 8.370 nan 0.000 0.448 92 V N 2.196 122.107 119.914 -0.005 0.000 2.769 92 V HA 0.416 4.536 4.120 -0.000 0.000 0.312 92 V C -0.012 176.117 176.094 0.058 0.000 1.061 92 V CA -0.880 61.436 62.300 0.026 0.000 0.931 92 V CB 2.481 34.307 31.823 0.005 0.000 1.010 92 V HN 0.216 nan 8.190 nan 0.000 0.433 93 V N 2.546 122.512 119.914 0.087 0.000 2.407 93 V HA 0.372 4.492 4.120 -0.000 0.000 0.291 93 V C -0.567 175.614 176.094 0.146 0.000 1.018 93 V CA -0.449 61.912 62.300 0.101 0.000 0.842 93 V CB 1.719 33.593 31.823 0.085 0.000 0.996 93 V HN 0.915 nan 8.190 nan 0.000 0.426 94 D N 4.480 124.978 120.400 0.164 0.000 2.441 94 D HA 0.345 4.985 4.640 -0.000 0.000 0.221 94 D C 0.874 177.273 176.300 0.165 0.000 1.156 94 D CA -0.094 54.044 54.000 0.231 0.000 0.896 94 D CB 1.930 42.880 40.800 0.250 0.000 1.028 94 D HN 0.605 nan 8.370 nan 0.000 0.509 95 A N 2.992 125.889 122.820 0.128 0.000 2.209 95 A HA -0.008 4.312 4.320 -0.000 0.000 0.212 95 A C 1.126 178.758 177.584 0.081 0.000 1.158 95 A CA 0.791 52.881 52.037 0.088 0.000 0.742 95 A CB -0.063 18.971 19.000 0.056 0.000 0.790 95 A HN 0.524 nan 8.150 nan 0.000 0.472 96 T N -4.595 110.015 114.554 0.092 0.000 3.658 96 T HA 0.603 4.953 4.350 -0.000 0.000 0.245 96 T C 0.908 175.687 174.700 0.133 0.000 1.292 96 T CA 0.278 62.432 62.100 0.091 0.000 1.598 96 T CB 0.333 69.227 68.868 0.043 0.000 0.861 96 T HN 0.446 nan 8.240 nan 0.000 0.663 97 A N 2.015 124.923 122.820 0.146 0.000 1.896 97 A HA 0.282 4.602 4.320 -0.000 0.000 0.220 97 A C 2.230 179.895 177.584 0.135 0.000 1.206 97 A CA 2.359 54.488 52.037 0.153 0.000 0.647 97 A CB -1.516 17.567 19.000 0.138 0.000 0.828 97 A HN 2.037 nan 8.150 nan 0.000 0.455 98 G N -1.489 107.399 108.800 0.146 0.000 2.591 98 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.298 98 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.298 98 G C 0.760 175.669 174.900 0.015 0.000 1.195 98 G CA 0.527 45.725 45.100 0.163 0.000 0.989 98 G HN 0.902 nan 8.290 nan 0.000 0.551 99 L N 2.398 123.501 121.223 -0.201 0.000 2.591 99 L HA 0.367 4.707 4.340 -0.000 0.000 0.228 99 L C 2.318 179.119 176.870 -0.115 0.000 1.133 99 L CA 0.931 55.621 54.840 -0.251 0.000 0.880 99 L CB -0.386 41.401 42.059 -0.454 0.000 1.033 99 L HN 1.885 nan 8.230 nan 0.000 0.450 100 G N 0.572 109.386 108.800 0.023 0.000 2.153 100 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.252 100 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.252 100 G C 1.085 176.117 174.900 0.221 0.000 0.994 100 G CA 0.626 45.828 45.100 0.171 0.000 0.698 100 G HN 0.366 nan 8.290 nan 0.000 0.521 101 R N -0.201 120.361 120.500 0.103 0.000 2.070 101 R HA -0.029 4.311 4.340 -0.000 0.000 0.233 101 R C 1.992 178.407 176.300 0.191 0.000 1.137 101 R CA 1.628 57.810 56.100 0.136 0.000 0.945 101 R CB -0.291 30.027 30.300 0.029 0.000 0.845 101 R HN 0.385 nan 8.270 nan 0.000 0.430 102 D N 0.584 121.068 120.400 0.140 0.000 2.144 102 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 102 D C 1.858 178.168 176.300 0.018 0.000 0.978 102 D CA 1.311 55.341 54.000 0.050 0.000 0.833 102 D CB -0.183 40.626 40.800 0.014 0.000 0.961 102 D HN 0.231 nan 8.370 nan 0.000 0.470 103 A N 0.956 123.845 122.820 0.116 0.000 1.883 103 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 103 A C 2.076 179.762 177.584 0.170 0.000 1.186 103 A CA 1.091 53.202 52.037 0.122 0.000 0.624 103 A CB -1.022 18.087 19.000 0.182 0.000 0.822 103 A HN 0.223 nan 8.150 nan 0.000 0.444 104 F N 0.779 120.796 119.950 0.112 0.000 2.134 104 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 104 F C 2.258 178.122 175.800 0.106 0.000 1.097 104 F CA 1.634 59.716 58.000 0.137 0.000 1.264 104 F CB -0.518 38.669 39.000 0.311 0.000 1.001 104 F HN 0.028 nan 8.300 nan 0.000 0.479 105 V N 0.850 120.742 119.914 -0.036 0.000 2.255 105 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 105 V C 2.589 178.558 176.094 -0.209 0.000 1.051 105 V CA 2.153 64.345 62.300 -0.180 0.000 1.018 105 V CB -0.824 30.950 31.823 -0.081 0.000 0.641 105 V HN 0.364 nan 8.190 nan 0.000 0.445 106 L N 0.094 121.224 121.223 -0.154 0.000 2.042 106 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 106 L C 2.712 179.495 176.870 -0.146 0.000 1.076 106 L CA 1.751 56.494 54.840 -0.162 0.000 0.749 106 L CB -0.900 41.066 42.059 -0.154 0.000 0.893 106 L HN 0.383 nan 8.230 nan 0.000 0.432 107 A N -0.699 122.069 122.820 -0.087 0.000 1.969 107 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 107 A C 2.482 179.999 177.584 -0.111 0.000 1.169 107 A CA 1.849 53.876 52.037 -0.015 0.000 0.635 107 A CB -0.455 18.626 19.000 0.135 0.000 0.810 107 A HN 0.384 nan 8.150 nan 0.000 0.445 108 S N -0.451 115.081 115.700 -0.280 0.000 2.402 108 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 108 S C 1.769 176.066 174.600 -0.504 0.000 1.021 108 S CA 1.268 59.146 58.200 -0.536 0.000 0.974 108 S CB -0.237 62.605 63.200 -0.597 0.000 0.800 108 S HN 0.349 nan 8.310 nan 0.000 0.484 109 V N 0.317 120.025 119.914 -0.343 0.000 2.548 109 V HA 0.120 4.240 4.120 -0.000 0.000 0.249 109 V C 1.884 177.809 176.094 -0.282 0.000 1.055 109 V CA 1.545 63.675 62.300 -0.284 0.000 1.065 109 V CB -0.428 31.264 31.823 -0.219 0.000 0.681 109 V HN 0.638 nan 8.190 nan 0.000 0.462 110 G N -2.299 106.341 108.800 -0.267 0.000 2.870 110 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.216 110 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.216 110 G C 0.091 174.896 174.900 -0.159 0.000 0.973 110 G CA -0.035 44.929 45.100 -0.225 0.000 0.807 110 G HN 0.360 nan 8.290 nan 0.000 0.573 111 C N 1.357 120.567 119.300 -0.150 0.000 2.604 111 C HA 0.643 5.103 4.460 -0.000 0.000 0.396 111 C C 1.034 175.989 174.990 -0.058 0.000 1.282 111 C CA -0.274 58.671 59.018 -0.122 0.000 2.292 111 C CB 0.315 27.974 27.740 -0.134 0.000 2.633 111 C HN 0.450 nan 8.230 nan 0.000 0.620 112 R N 1.303 121.777 120.500 -0.044 0.000 2.207 112 R HA 0.568 4.908 4.340 -0.000 0.000 0.334 112 R C -1.082 175.222 176.300 0.007 0.000 1.013 112 R CA -0.172 55.926 56.100 -0.003 0.000 0.858 112 R CB 0.805 31.103 30.300 -0.004 0.000 1.094 112 R HN 0.542 nan 8.270 nan 0.000 0.457 113 V N 3.869 123.803 119.914 0.033 0.000 2.555 113 V HA 0.500 4.620 4.120 -0.000 0.000 0.302 113 V C 0.270 176.405 176.094 0.068 0.000 1.038 113 V CA -0.895 61.432 62.300 0.046 0.000 0.887 113 V CB 1.970 33.824 31.823 0.050 0.000 0.991 113 V HN 0.721 nan 8.190 nan 0.000 0.434 117 E N 1.079 121.381 120.200 0.171 0.000 2.291 117 E HA 0.514 4.864 4.350 -0.000 0.000 0.276 117 E C -0.215 176.537 176.600 0.253 0.000 0.896 117 E CA -0.520 55.978 56.400 0.164 0.000 0.774 117 E CB 1.441 31.209 29.700 0.113 0.000 1.227 117 E HN 0.521 nan 8.360 nan 0.000 0.413 118 R N 3.103 123.721 120.500 0.197 0.000 2.265 118 R HA 0.269 4.609 4.340 -0.000 0.000 0.194 118 R C 0.344 176.785 176.300 0.234 0.000 0.931 118 R CA -0.293 55.943 56.100 0.225 0.000 1.032 118 R CB 0.090 30.458 30.300 0.113 0.000 0.980 118 R HN 0.242 nan 8.270 nan 0.000 0.497 119 N N 3.004 121.782 118.700 0.130 0.000 2.420 119 N HA 0.048 4.788 4.740 -0.000 0.000 0.262 119 N C -1.608 173.913 175.510 0.018 0.000 1.144 119 N CA -1.687 51.403 53.050 0.066 0.000 0.952 119 N CB 1.486 39.973 38.487 -0.001 0.000 1.081 119 N HN 0.032 nan 8.380 nan 0.000 0.480 120 P HA -0.156 nan 4.420 nan 0.000 0.216 120 P C 1.404 178.573 177.300 -0.219 0.000 1.150 120 P CA 0.946 64.033 63.100 -0.022 0.000 0.837 120 P CB 0.453 32.255 31.700 0.170 0.000 0.786 121 V N 0.202 120.036 119.914 -0.135 0.000 2.307 121 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 121 V C 2.904 178.866 176.094 -0.219 0.000 1.045 121 V CA 1.564 63.764 62.300 -0.166 0.000 1.024 121 V CB -1.093 30.676 31.823 -0.090 0.000 0.651 121 V HN -0.067 nan 8.190 nan 0.000 0.449 122 V N 0.486 120.307 119.914 -0.156 0.000 2.295 122 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 122 V C 2.734 178.690 176.094 -0.229 0.000 1.049 122 V CA 2.099 64.344 62.300 -0.091 0.000 1.024 122 V CB -1.218 30.619 31.823 0.024 0.000 0.648 122 V HN 0.558 nan 8.190 nan 0.000 0.447 123 A N -0.023 122.567 122.820 -0.383 0.000 1.940 123 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 123 A C 2.425 179.372 177.584 -1.061 0.000 1.176 123 A CA 2.169 53.823 52.037 -0.638 0.000 0.631 123 A CB -0.773 17.739 19.000 -0.812 0.000 0.814 123 A HN 0.587 nan 8.150 nan 0.000 0.446 124 A N -0.303 121.745 122.820 -1.286 0.000 1.902 124 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 124 A C 2.165 179.456 177.584 -0.488 0.000 1.181 124 A CA 1.486 52.785 52.037 -1.230 0.000 0.623 124 A CB -0.580 17.877 19.000 -0.906 0.000 0.818 124 A HN 0.475 nan 8.150 nan 0.000 0.443 125 L N -0.852 120.173 121.223 -0.331 0.000 2.093 125 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 125 L C 2.563 179.344 176.870 -0.148 0.000 1.085 125 L CA 0.911 55.652 54.840 -0.165 0.000 0.755 125 L CB -0.435 41.565 42.059 -0.099 0.000 0.904 125 L HN 0.371 nan 8.230 nan 0.000 0.435 126 L N -0.522 120.600 121.223 -0.168 0.000 2.072 126 L HA -0.220 4.120 4.340 -0.000 0.000 0.205 126 L C 2.178 179.024 176.870 -0.039 0.000 1.079 126 L CA 1.260 56.051 54.840 -0.082 0.000 0.752 126 L CB -0.384 41.651 42.059 -0.039 0.000 0.906 126 L HN 0.255 nan 8.230 nan 0.000 0.436 127 D N -0.119 120.229 120.400 -0.087 0.000 2.144 127 D HA -0.255 4.385 4.640 -0.000 0.000 0.199 127 D C 1.756 178.071 176.300 0.025 0.000 0.984 127 D CA 1.317 55.335 54.000 0.031 0.000 0.834 127 D CB 0.134 41.051 40.800 0.196 0.000 0.955 127 D HN 0.250 nan 8.370 nan 0.000 0.465 128 D N -1.233 119.165 120.400 -0.004 0.000 2.117 128 D HA -0.038 4.602 4.640 -0.000 0.000 0.198 128 D C 2.131 178.428 176.300 -0.005 0.000 0.982 128 D CA 1.511 55.519 54.000 0.014 0.000 0.828 128 D CB -0.437 40.373 40.800 0.016 0.000 0.967 128 D HN 0.247 nan 8.370 nan 0.000 0.464 129 G N -0.008 108.773 108.800 -0.030 0.000 2.408 129 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 129 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 129 G C 1.455 176.406 174.900 0.086 0.000 1.150 129 G CA 0.343 45.416 45.100 -0.045 0.000 0.776 129 G HN 0.247 nan 8.290 nan 0.000 0.542 130 L N 1.250 122.491 121.223 0.030 0.000 2.093 130 L HA 0.181 4.521 4.340 -0.000 0.000 0.208 130 L C 3.162 179.700 176.870 -0.554 0.000 1.085 130 L CA 1.564 56.194 54.840 -0.350 0.000 0.755 130 L CB -0.843 40.958 42.059 -0.429 0.000 0.904 130 L HN 0.270 nan 8.230 nan 0.000 0.435 131 A N -0.876 121.813 122.820 -0.218 0.000 1.902 131 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 131 A C 2.466 180.030 177.584 -0.034 0.000 1.181 131 A CA 1.623 53.615 52.037 -0.075 0.000 0.623 131 A CB -0.432 18.580 19.000 0.021 0.000 0.818 131 A HN 0.379 nan 8.150 nan 0.000 0.443 132 R N -1.016 119.469 120.500 -0.026 0.000 2.090 132 R HA -0.050 4.290 4.340 -0.000 0.000 0.228 132 R C 2.387 178.687 176.300 0.001 0.000 1.110 132 R CA 0.944 57.048 56.100 0.006 0.000 0.973 132 R CB -0.482 29.831 30.300 0.020 0.000 0.869 132 R HN 0.538 nan 8.270 nan 0.000 0.440 133 G N 0.126 108.908 108.800 -0.030 0.000 2.404 133 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.215 133 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.215 133 G C 0.871 175.752 174.900 -0.031 0.000 1.174 133 G CA 0.507 45.575 45.100 -0.052 0.000 0.780 133 G HN 0.220 nan 8.290 nan 0.000 0.537 134 Y N 1.337 121.585 120.300 -0.086 0.000 2.256 134 Y HA 0.044 4.594 4.550 -0.000 0.000 0.288 134 Y C 3.016 178.872 175.900 -0.072 0.000 1.155 134 Y CA 0.053 58.092 58.100 -0.102 0.000 1.203 134 Y CB -0.882 37.541 38.460 -0.062 0.000 0.980 134 Y HN 0.277 nan 8.280 nan 0.000 0.530 135 A N -0.402 122.485 122.820 0.111 0.000 2.119 135 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 135 A C 0.632 178.234 177.584 0.030 0.000 1.152 135 A CA 0.384 52.457 52.037 0.060 0.000 0.708 135 A CB -0.753 18.277 19.000 0.050 0.000 0.805 135 A HN 0.310 nan 8.150 nan 0.000 0.460 136 D N -0.342 120.067 120.400 0.015 0.000 2.450 136 D HA 0.357 4.997 4.640 -0.000 0.000 0.247 136 D C 1.216 177.516 176.300 -0.000 0.000 1.162 136 D CA 0.648 54.651 54.000 0.005 0.000 0.879 136 D CB 0.926 41.721 40.800 -0.007 0.000 1.163 136 D HN 0.172 nan 8.370 nan 0.000 0.472 137 A N 3.853 126.682 122.820 0.015 0.000 2.067 137 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 137 A C 1.851 179.453 177.584 0.030 0.000 1.158 137 A CA 1.251 53.300 52.037 0.020 0.000 0.661 137 A CB -0.345 18.670 19.000 0.025 0.000 0.801 137 A HN 0.790 nan 8.150 nan 0.000 0.452 138 E N -0.043 120.180 120.200 0.038 0.000 2.057 138 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 138 E C 1.858 178.509 176.600 0.086 0.000 0.959 138 E CA 0.986 57.434 56.400 0.080 0.000 0.828 138 E CB -0.141 29.620 29.700 0.102 0.000 0.800 138 E HN 0.690 nan 8.360 nan 0.000 0.460 139 I N -2.360 118.198 120.570 -0.020 0.000 3.728 139 I HA 0.342 4.512 4.170 -0.000 0.000 0.307 139 I C 1.976 177.673 176.117 -0.700 0.000 1.276 139 I CA 0.549 61.613 61.300 -0.393 0.000 1.285 139 I CB 0.109 37.907 38.000 -0.337 0.000 1.038 139 I HN 0.065 nan 8.210 nan 0.000 0.445 140 G N 1.982 110.611 108.800 -0.285 0.000 2.469 140 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 140 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 140 G C 1.519 176.301 174.900 -0.197 0.000 1.150 140 G CA 0.984 45.977 45.100 -0.180 0.000 0.763 140 G HN 0.523 nan 8.290 nan 0.000 0.561 141 G N 0.929 109.639 108.800 -0.150 0.000 2.511 141 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 141 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 141 G C 1.709 176.593 174.900 -0.026 0.000 1.218 141 G CA 1.258 46.324 45.100 -0.057 0.000 0.788 141 G HN 0.642 nan 8.290 nan 0.000 0.560 142 W N 0.257 121.558 121.300 0.002 0.000 2.467 142 W HA 0.175 4.835 4.660 -0.000 0.000 0.275 142 W C 1.783 178.305 176.519 0.005 0.000 1.239 142 W CA 0.378 57.718 57.345 -0.010 0.000 1.266 142 W CB -1.001 28.450 29.460 -0.015 0.000 1.112 142 W HN 0.164 nan 8.180 nan 0.000 0.576 143 L N 1.944 122.879 121.223 -0.481 0.000 2.046 143 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 143 L C 3.033 179.898 176.870 -0.010 0.000 1.077 143 L CA 2.504 57.139 54.840 -0.342 0.000 0.747 143 L CB -1.187 40.574 42.059 -0.497 0.000 0.896 143 L HN 0.102 nan 8.230 nan 0.000 0.432 144 Q N -0.941 118.759 119.800 -0.168 0.000 2.226 144 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 144 Q C 2.089 177.944 176.000 -0.241 0.000 0.975 144 Q CA 1.801 57.270 55.803 -0.557 0.000 0.866 144 Q CB -0.028 28.253 28.738 -0.761 0.000 0.915 144 Q HN 0.710 nan 8.270 nan 0.000 0.440 145 E N -0.339 119.814 120.200 -0.078 0.000 2.190 145 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 145 E C 1.369 177.994 176.600 0.042 0.000 0.978 145 E CA 0.273 56.666 56.400 -0.012 0.000 0.839 145 E CB 0.337 30.055 29.700 0.031 0.000 0.787 145 E HN 0.237 nan 8.360 nan 0.000 0.473 146 R N -0.211 120.353 120.500 0.107 0.000 2.397 146 R HA 0.208 4.548 4.340 -0.000 0.000 0.241 146 R C -0.409 175.957 176.300 0.111 0.000 0.914 146 R CA -0.130 56.041 56.100 0.118 0.000 1.071 146 R CB 0.804 31.209 30.300 0.176 0.000 1.116 146 R HN 0.020 nan 8.270 nan 0.000 0.524 147 L N 1.419 122.707 121.223 0.109 0.000 2.504 147 L HA 0.306 4.646 4.340 -0.000 0.000 0.265 147 L C -1.456 175.501 176.870 0.145 0.000 0.975 147 L CA -0.288 54.612 54.840 0.100 0.000 0.864 147 L CB 1.758 43.839 42.059 0.038 0.000 1.212 147 L HN -0.081 nan 8.230 nan 0.000 0.416 148 Q N 3.306 123.182 119.800 0.128 0.000 2.377 148 Q HA 0.645 4.985 4.340 -0.000 0.000 0.271 148 Q C -1.528 174.558 176.000 0.144 0.000 1.077 148 Q CA -1.020 54.878 55.803 0.157 0.000 0.820 148 Q CB 3.243 32.050 28.738 0.114 0.000 1.347 148 Q HN 0.569 nan 8.270 nan 0.000 0.444 149 L N 2.557 123.879 121.223 0.166 0.000 2.307 149 L HA 0.589 4.929 4.340 -0.000 0.000 0.284 149 L C -1.522 175.459 176.870 0.185 0.000 1.023 149 L CA -0.187 54.752 54.840 0.165 0.000 0.810 149 L CB 1.145 43.303 42.059 0.165 0.000 1.231 149 L HN 0.583 nan 8.230 nan 0.000 0.423 150 I N 4.627 125.307 120.570 0.184 0.000 2.418 150 I HA 0.268 4.438 4.170 -0.000 0.000 0.287 150 I C -0.555 175.722 176.117 0.265 0.000 1.008 150 I CA -0.555 60.862 61.300 0.195 0.000 1.104 150 I CB 1.499 39.583 38.000 0.140 0.000 1.264 150 I HN 0.630 nan 8.210 nan 0.000 0.438 151 H N 7.085 126.268 119.070 0.189 0.000 2.911 151 H HA 0.681 5.237 4.556 -0.000 0.000 0.273 151 H C -0.713 174.703 175.328 0.146 0.000 1.157 151 H CA -0.320 55.861 56.048 0.221 0.000 1.402 151 H CB 0.470 30.450 29.762 0.364 0.000 1.463 151 H HN 0.824 nan 8.280 nan 0.000 0.475 152 A N 3.377 126.275 122.820 0.130 0.000 2.540 152 A HA 0.303 4.623 4.320 -0.000 0.000 0.291 152 A C -1.283 176.329 177.584 0.047 0.000 1.083 152 A CA -0.628 51.410 52.037 0.003 0.000 0.650 152 A CB 1.322 20.335 19.000 0.022 0.000 1.292 152 A HN 0.497 nan 8.150 nan 0.000 0.435 153 S N -0.002 115.709 115.700 0.017 0.000 2.422 153 S HA 0.460 4.930 4.470 -0.000 0.000 0.308 153 S C 0.922 175.541 174.600 0.031 0.000 1.097 153 S CA 0.167 58.385 58.200 0.031 0.000 1.099 153 S CB 0.638 63.847 63.200 0.015 0.000 0.976 153 S HN 0.880 nan 8.310 nan 0.000 0.471 154 S N 4.816 120.540 115.700 0.040 0.000 2.465 154 S HA -0.049 4.421 4.470 -0.000 0.000 0.241 154 S C 1.666 176.279 174.600 0.022 0.000 1.000 154 S CA 0.780 59.001 58.200 0.036 0.000 0.964 154 S CB -0.347 62.878 63.200 0.041 0.000 0.763 154 S HN 0.763 nan 8.310 nan 0.000 0.512 155 L N 1.100 122.333 121.223 0.017 0.000 2.191 155 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 155 L C 2.390 179.264 176.870 0.007 0.000 1.103 155 L CA 1.497 56.342 54.840 0.008 0.000 0.769 155 L CB -0.423 41.639 42.059 0.006 0.000 0.908 155 L HN 0.503 nan 8.230 nan 0.000 0.438 156 T N -6.700 107.860 114.554 0.009 0.000 3.041 156 T HA 0.299 4.649 4.350 -0.000 0.000 0.276 156 T C 1.271 175.977 174.700 0.010 0.000 0.948 156 T CA 0.354 62.458 62.100 0.007 0.000 0.885 156 T CB 0.514 69.384 68.868 0.003 0.000 1.175 156 T HN 0.094 nan 8.240 nan 0.000 0.529 157 A N 0.919 123.749 122.820 0.016 0.000 2.169 157 A HA 0.507 4.827 4.320 -0.000 0.000 0.210 157 A C 1.916 179.515 177.584 0.026 0.000 1.168 157 A CA 0.130 52.179 52.037 0.021 0.000 0.813 157 A CB -0.471 18.544 19.000 0.026 0.000 0.861 157 A HN 0.328 nan 8.150 nan 0.000 0.481 158 L N 0.244 121.483 121.223 0.026 0.000 2.083 158 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 158 L C 2.623 179.508 176.870 0.025 0.000 1.083 158 L CA 2.418 57.276 54.840 0.029 0.000 0.752 158 L CB -1.197 40.877 42.059 0.026 0.000 0.899 158 L HN 0.387 nan 8.230 nan 0.000 0.433 159 T N -0.745 113.820 114.554 0.019 0.000 2.665 159 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 159 T C 0.939 175.650 174.700 0.018 0.000 1.035 159 T CA 1.646 63.756 62.100 0.016 0.000 1.151 159 T CB -0.275 68.600 68.868 0.012 0.000 0.862 159 T HN 0.299 nan 8.240 nan 0.000 0.438 160 D N 1.006 121.417 120.400 0.018 0.000 2.538 160 D HA 0.176 4.816 4.640 -0.000 0.000 0.234 160 D C -0.156 176.158 176.300 0.023 0.000 1.191 160 D CA -0.044 53.967 54.000 0.018 0.000 0.828 160 D CB -0.068 40.741 40.800 0.015 0.000 0.981 160 D HN 0.294 nan 8.370 nan 0.000 0.490 161 I N 1.206 121.792 120.570 0.027 0.000 2.416 161 I HA 0.116 4.286 4.170 -0.000 0.000 0.288 161 I C 0.780 176.915 176.117 0.029 0.000 1.051 161 I CA 0.364 61.683 61.300 0.031 0.000 1.375 161 I CB 1.034 39.057 38.000 0.038 0.000 1.407 161 I HN -0.184 nan 8.210 nan 0.000 0.516 162 T N 7.768 122.339 114.554 0.028 0.000 2.952 162 T HA 0.613 4.963 4.350 -0.000 0.000 0.305 162 T C -2.438 172.278 174.700 0.025 0.000 1.064 162 T CA -0.988 61.127 62.100 0.025 0.000 1.008 162 T CB 1.680 70.561 68.868 0.021 0.000 1.078 162 T HN 0.504 nan 8.240 nan 0.000 0.459 163 P HA 0.394 nan 4.420 nan 0.000 0.274 163 P C -0.555 176.762 177.300 0.029 0.000 1.231 163 P CA -0.662 62.452 63.100 0.024 0.000 0.790 163 P CB 0.756 32.470 31.700 0.022 0.000 0.951 164 R N 2.215 122.733 120.500 0.030 0.000 2.522 164 R HA 0.178 4.518 4.340 -0.000 0.000 0.284 164 R C -1.656 174.667 176.300 0.038 0.000 1.032 164 R CA -0.951 55.170 56.100 0.034 0.000 1.049 164 R CB -0.179 30.141 30.300 0.034 0.000 0.956 164 R HN 0.493 nan 8.270 nan 0.000 0.422 165 P HA 0.113 nan 4.420 nan 0.000 0.279 165 P C -0.587 176.747 177.300 0.057 0.000 1.252 165 P CA -0.415 62.712 63.100 0.045 0.000 0.811 165 P CB 1.096 32.826 31.700 0.049 0.000 1.035 166 Q N -0.256 119.581 119.800 0.062 0.000 2.245 166 Q HA 0.093 4.433 4.340 -0.000 0.000 0.201 166 Q C 0.319 176.379 176.000 0.099 0.000 0.955 166 Q CA 1.160 57.019 55.803 0.094 0.000 0.870 166 Q CB -0.063 28.760 28.738 0.142 0.000 0.945 166 Q HN 0.268 nan 8.270 nan 0.000 0.461 167 V N -0.401 119.562 119.914 0.082 0.000 2.925 167 V HA 0.486 4.606 4.120 -0.000 0.000 0.311 167 V C -0.948 175.209 176.094 0.104 0.000 1.104 167 V CA -1.001 61.357 62.300 0.097 0.000 0.954 167 V CB 2.506 34.382 31.823 0.089 0.000 1.022 167 V HN -0.260 nan 8.190 nan 0.000 0.427 168 V N 3.337 123.327 119.914 0.127 0.000 2.487 168 V HA 0.433 4.553 4.120 -0.000 0.000 0.298 168 V C -1.296 174.920 176.094 0.204 0.000 1.028 168 V CA -0.718 61.664 62.300 0.137 0.000 0.860 168 V CB 1.759 33.638 31.823 0.093 0.000 0.991 168 V HN 0.777 nan 8.190 nan 0.000 0.427 169 Y N 6.001 126.347 120.300 0.076 0.000 2.331 169 Y HA 0.729 5.279 4.550 -0.000 0.000 0.338 169 Y C -0.775 175.187 175.900 0.104 0.000 0.992 169 Y CA -1.052 57.106 58.100 0.097 0.000 1.121 169 Y CB 1.293 39.805 38.460 0.087 0.000 1.184 169 Y HN 0.508 nan 8.280 nan 0.000 0.469 170 L N 6.252 127.214 121.223 -0.435 0.000 2.349 170 L HA 0.375 4.715 4.340 -0.000 0.000 0.278 170 L C -1.059 175.513 176.870 -0.496 0.000 0.996 170 L CA -0.632 53.996 54.840 -0.353 0.000 0.825 170 L CB 1.797 43.779 42.059 -0.129 0.000 1.243 170 L HN 0.593 nan 8.230 nan 0.000 0.412 171 D N 3.919 124.108 120.400 -0.352 0.000 2.849 171 D HA 0.239 4.879 4.640 -0.000 0.000 0.314 171 D C -2.201 174.081 176.300 -0.030 0.000 1.210 171 D CA -1.071 52.811 54.000 -0.196 0.000 0.756 171 D CB 1.044 41.743 40.800 -0.169 0.000 1.222 171 D HN 0.176 nan 8.370 nan 0.000 0.521 175 P HA 0.163 nan 4.420 nan 0.000 0.249 175 P C -1.029 175.944 177.300 -0.544 0.000 1.737 175 P CA 0.226 62.907 63.100 -0.699 0.000 1.128 175 P CB -0.373 30.926 31.700 -0.668 0.000 1.942 176 H N 2.180 121.225 119.070 -0.042 0.000 2.929 176 H HA 0.078 4.634 4.556 0.000 0.000 0.317 176 H C 0.941 176.299 175.328 0.051 0.000 1.031 176 H CA 0.530 56.657 56.048 0.132 0.000 1.466 176 H CB 1.238 31.094 29.762 0.157 0.000 1.482 176 H HN 0.181 nan 8.280 nan 0.000 0.561 177 K N 1.716 122.233 120.400 0.195 0.000 2.367 177 K HA 0.067 4.387 4.320 -0.000 0.000 0.198 177 K C 0.857 177.520 176.600 0.105 0.000 1.132 177 K CA 0.171 56.522 56.287 0.106 0.000 0.941 177 K CB 0.451 32.992 32.500 0.069 0.000 1.052 177 K HN 0.568 nan 8.250 nan 0.000 0.507 185 K N 1.161 121.549 120.400 -0.019 0.000 2.020 185 K HA -0.174 4.146 4.320 -0.000 0.000 0.212 185 K C 0.258 176.853 176.600 -0.008 0.000 1.050 185 K CA 1.732 58.013 56.287 -0.010 0.000 0.929 185 K CB -0.155 32.338 32.500 -0.011 0.000 0.714 185 K HN 0.396 nan 8.250 nan 0.000 0.443 189 V N 1.595 121.541 119.914 0.052 0.000 2.270 189 V HA -0.144 3.976 4.120 -0.000 0.000 0.245 189 V C 1.896 178.034 176.094 0.073 0.000 1.043 189 V CA 2.292 64.623 62.300 0.051 0.000 1.014 189 V CB -0.625 31.231 31.823 0.054 0.000 0.645 189 V HN 0.298 nan 8.190 nan 0.000 0.447 190 F N 0.714 120.643 119.950 -0.035 0.000 2.126 190 F HA -0.234 4.293 4.527 0.000 0.000 0.299 190 F C 2.560 178.349 175.800 -0.017 0.000 1.096 190 F CA 1.891 59.870 58.000 -0.034 0.000 1.255 190 F CB -0.093 38.880 39.000 -0.044 0.000 0.997 190 F HN 0.139 nan 8.300 nan 0.000 0.479 191 Q N -0.706 119.122 119.800 0.046 0.000 2.369 191 Q HA -0.114 4.226 4.340 -0.000 0.000 0.206 191 Q C 2.135 178.087 176.000 -0.080 0.000 0.963 191 Q CA 1.203 56.989 55.803 -0.029 0.000 0.894 191 Q CB -0.071 28.707 28.738 0.067 0.000 0.965 191 Q HN 0.326 nan 8.270 nan 0.000 0.475 192 S N 0.602 116.261 115.700 -0.067 0.000 2.453 192 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 192 S C 1.596 176.134 174.600 -0.104 0.000 1.005 192 S CA 0.532 58.694 58.200 -0.063 0.000 0.949 192 S CB 0.088 63.267 63.200 -0.035 0.000 0.774 192 S HN 0.256 nan 8.310 nan 0.000 0.510 193 L N 1.048 122.164 121.223 -0.179 0.000 2.189 193 L HA 0.323 4.663 4.340 -0.000 0.000 0.199 193 L C 0.299 177.015 176.870 -0.258 0.000 1.074 193 L CA 1.079 55.791 54.840 -0.212 0.000 0.783 193 L CB -0.104 41.798 42.059 -0.262 0.000 0.955 193 L HN -0.002 nan 8.230 nan 0.000 0.460 194 V N 2.324 121.990 119.914 -0.413 0.000 2.320 194 V HA 0.556 4.676 4.120 -0.000 0.000 0.265 194 V C 0.909 176.892 176.094 -0.186 0.000 1.048 194 V CA -0.146 61.940 62.300 -0.356 0.000 0.865 194 V CB -0.225 31.224 31.823 -0.623 0.000 1.043 194 V HN 0.396 nan 8.190 nan 0.000 0.474 195 G N 5.906 114.636 108.800 -0.116 0.000 2.535 195 G HA2 0.517 4.477 3.960 -0.000 0.000 0.282 195 G HA3 0.517 4.477 3.960 -0.000 0.000 0.282 195 G C -2.585 172.283 174.900 -0.053 0.000 1.350 195 G CA -1.335 43.723 45.100 -0.069 0.000 1.039 195 G HN 0.565 nan 8.290 nan 0.000 0.509 196 P HA 0.112 nan 4.420 nan 0.000 0.265 196 P C -0.771 176.492 177.300 -0.061 0.000 1.193 196 P CA 0.124 63.175 63.100 -0.081 0.000 0.765 196 P CB 0.530 32.150 31.700 -0.133 0.000 0.823 197 D N 3.340 123.715 120.400 -0.043 0.000 2.422 197 D HA 0.060 4.700 4.640 -0.000 0.000 0.227 197 D C 1.421 177.698 176.300 -0.038 0.000 1.190 197 D CA -0.007 53.977 54.000 -0.026 0.000 0.905 197 D CB 0.599 41.399 40.800 -0.000 0.000 1.034 197 D HN 0.308 nan 8.370 nan 0.000 0.507 198 L N 1.518 122.716 121.223 -0.043 0.000 2.187 198 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 198 L C 1.305 178.156 176.870 -0.032 0.000 1.100 198 L CA 1.167 55.980 54.840 -0.045 0.000 0.765 198 L CB -0.325 41.710 42.059 -0.040 0.000 0.904 198 L HN 0.248 nan 8.230 nan 0.000 0.437 199 D N -0.894 119.494 120.400 -0.021 0.000 2.463 199 D HA 0.152 4.792 4.640 -0.000 0.000 0.224 199 D C 1.558 177.853 176.300 -0.009 0.000 1.174 199 D CA 0.410 54.402 54.000 -0.014 0.000 0.829 199 D CB 0.218 41.012 40.800 -0.009 0.000 0.993 199 D HN 0.093 nan 8.370 nan 0.000 0.497 200 A N 0.991 123.806 122.820 -0.008 0.000 1.933 200 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 200 A C 1.736 179.318 177.584 -0.004 0.000 1.175 200 A CA 1.270 53.306 52.037 -0.001 0.000 0.628 200 A CB -0.368 18.638 19.000 0.011 0.000 0.814 200 A HN 0.131 nan 8.150 nan 0.000 0.444 201 D N -0.195 120.204 120.400 -0.003 0.000 2.265 201 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 201 D C 1.764 178.052 176.300 -0.020 0.000 0.977 201 D CA 1.315 55.310 54.000 -0.007 0.000 0.871 201 D CB -0.398 40.402 40.800 -0.001 0.000 0.925 201 D HN 0.505 nan 8.370 nan 0.000 0.485 202 G N -0.097 108.693 108.800 -0.017 0.000 2.848 202 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.208 202 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.208 202 G C 1.451 176.337 174.900 -0.024 0.000 1.152 202 G CA -0.059 45.029 45.100 -0.019 0.000 0.789 202 G HN 0.142 nan 8.290 nan 0.000 0.531 203 L N -0.208 120.998 121.223 -0.028 0.000 2.270 203 L HA 0.243 4.583 4.340 -0.000 0.000 0.210 203 L C 2.432 179.270 176.870 -0.054 0.000 1.104 203 L CA 0.461 55.282 54.840 -0.030 0.000 0.804 203 L CB -0.671 41.374 42.059 -0.023 0.000 0.937 203 L HN 0.168 nan 8.230 nan 0.000 0.450 204 L N 0.039 121.209 121.223 -0.088 0.000 1.989 204 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 204 L C 2.594 179.389 176.870 -0.125 0.000 1.071 204 L CA 1.841 56.587 54.840 -0.157 0.000 0.749 204 L CB -0.554 41.361 42.059 -0.240 0.000 0.890 204 L HN 0.333 nan 8.230 nan 0.000 0.431 205 E N 0.010 120.158 120.200 -0.086 0.000 2.033 205 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 205 E C -0.599 175.980 176.600 -0.035 0.000 1.011 205 E CA 2.361 58.728 56.400 -0.056 0.000 0.815 205 E CB -1.269 28.409 29.700 -0.036 0.000 0.755 205 E HN 0.436 nan 8.360 nan 0.000 0.451 206 P HA -0.110 nan 4.420 nan 0.000 0.220 206 P C 0.948 178.245 177.300 -0.005 0.000 1.148 206 P CA 1.848 64.942 63.100 -0.010 0.000 0.803 206 P CB -0.024 31.673 31.700 -0.004 0.000 0.782 207 A N 1.062 123.872 122.820 -0.016 0.000 1.898 207 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 207 A C 2.376 179.964 177.584 0.006 0.000 1.181 207 A CA 1.191 53.227 52.037 -0.002 0.000 0.620 207 A CB -1.095 17.896 19.000 -0.015 0.000 0.819 207 A HN 0.090 nan 8.150 nan 0.000 0.442 208 R N -0.553 119.937 120.500 -0.016 0.000 2.189 208 R HA 0.085 4.425 4.340 -0.000 0.000 0.223 208 R C 1.728 178.039 176.300 0.017 0.000 1.092 208 R CA 0.897 56.999 56.100 0.004 0.000 0.989 208 R CB -0.339 29.950 30.300 -0.018 0.000 0.876 208 R HN 0.490 nan 8.270 nan 0.000 0.457 209 L N -0.144 121.085 121.223 0.010 0.000 2.209 209 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 209 L C 2.130 179.013 176.870 0.022 0.000 1.094 209 L CA 0.350 55.199 54.840 0.015 0.000 0.790 209 L CB -0.193 41.872 42.059 0.009 0.000 0.932 209 L HN 0.155 nan 8.230 nan 0.000 0.447 210 L N 0.586 121.824 121.223 0.025 0.000 2.068 210 L HA 0.170 4.510 4.340 -0.000 0.000 0.204 210 L C 1.502 178.396 176.870 0.040 0.000 1.076 210 L CA 0.851 55.710 54.840 0.031 0.000 0.753 210 L CB -0.484 41.595 42.059 0.033 0.000 0.910 210 L HN 0.055 nan 8.230 nan 0.000 0.439 211 A N -1.086 121.762 122.820 0.048 0.000 2.511 211 A HA 0.302 4.622 4.320 -0.000 0.000 0.242 211 A C 1.333 178.951 177.584 0.057 0.000 1.069 211 A CA 0.482 52.555 52.037 0.060 0.000 0.763 211 A CB -0.149 18.896 19.000 0.075 0.000 1.001 211 A HN 0.581 nan 8.150 nan 0.000 0.498 212 T N -0.824 113.766 114.554 0.061 0.000 3.051 212 T HA 0.112 4.462 4.350 -0.000 0.000 0.255 212 T C 1.261 175.998 174.700 0.060 0.000 1.085 212 T CA 0.742 62.875 62.100 0.055 0.000 1.109 212 T CB 0.081 68.980 68.868 0.052 0.000 0.921 212 T HN 0.568 nan 8.240 nan 0.000 0.488 213 K N 0.297 120.744 120.400 0.079 0.000 2.312 213 K HA 0.414 4.734 4.320 -0.000 0.000 0.206 213 K C 0.907 177.561 176.600 0.091 0.000 1.121 213 K CA 0.184 56.520 56.287 0.082 0.000 0.923 213 K CB 0.727 33.298 32.500 0.117 0.000 1.162 213 K HN 0.301 nan 8.250 nan 0.000 0.478 214 R N 0.113 120.679 120.500 0.110 0.000 2.716 214 R HA 0.406 4.746 4.340 -0.000 0.000 0.271 214 R C -1.823 174.563 176.300 0.143 0.000 1.028 214 R CA -0.429 55.746 56.100 0.126 0.000 0.883 214 R CB 1.954 32.330 30.300 0.125 0.000 1.250 214 R HN -0.162 nan 8.270 nan 0.000 0.465 215 V N 2.739 122.763 119.914 0.182 0.000 2.483 215 V HA 0.447 4.567 4.120 -0.000 0.000 0.297 215 V C -0.692 175.569 176.094 0.278 0.000 1.027 215 V CA -0.739 61.678 62.300 0.195 0.000 0.855 215 V CB 1.895 33.803 31.823 0.142 0.000 0.995 215 V HN 0.475 nan 8.190 nan 0.000 0.424 216 V N 5.528 125.606 119.914 0.274 0.000 2.459 216 V HA 0.579 4.699 4.120 -0.000 0.000 0.295 216 V C -0.323 175.942 176.094 0.285 0.000 1.029 216 V CA -0.605 61.896 62.300 0.335 0.000 0.874 216 V CB 1.976 34.039 31.823 0.401 0.000 0.985 216 V HN 0.595 nan 8.190 nan 0.000 0.438 217 V N 4.502 124.590 119.914 0.291 0.000 2.444 217 V HA 0.412 4.532 4.120 -0.000 0.000 0.294 217 V C 0.028 176.209 176.094 0.145 0.000 1.022 217 V CA -0.989 61.400 62.300 0.147 0.000 0.850 217 V CB 1.694 33.626 31.823 0.182 0.000 0.992 217 V HN 0.864 nan 8.190 nan 0.000 0.426 218 K N 5.305 125.724 120.400 0.032 0.000 2.276 218 K HA 0.488 4.808 4.320 -0.000 0.000 0.283 218 K C -0.586 175.929 176.600 -0.141 0.000 1.044 218 K CA -0.464 55.775 56.287 -0.079 0.000 0.944 218 K CB 0.507 32.986 32.500 -0.036 0.000 1.012 218 K HN 0.584 nan 8.250 nan 0.000 0.472 219 R N 4.803 125.179 120.500 -0.206 0.000 2.604 219 R HA 0.369 4.709 4.340 -0.000 0.000 0.281 219 R C -2.693 173.470 176.300 -0.229 0.000 1.020 219 R CA -2.043 53.921 56.100 -0.225 0.000 0.899 219 R CB 1.692 31.887 30.300 -0.175 0.000 1.205 219 R HN 0.612 nan 8.270 nan 0.000 0.450 220 P HA 0.052 nan 4.420 nan 0.000 0.274 220 P C -0.661 176.529 177.300 -0.182 0.000 1.256 220 P CA -0.420 62.582 63.100 -0.163 0.000 0.795 220 P CB 0.618 32.243 31.700 -0.125 0.000 1.038 221 D N 0.311 120.636 120.400 -0.126 0.000 2.488 221 D HA -0.045 4.595 4.640 -0.000 0.000 0.238 221 D C 0.427 176.643 176.300 -0.140 0.000 1.138 221 D CA 0.808 54.659 54.000 -0.248 0.000 0.873 221 D CB -0.289 40.331 40.800 -0.300 0.000 1.183 221 D HN 0.426 nan 8.370 nan 0.000 0.458 222 Y N -1.806 118.460 120.300 -0.058 0.000 4.784 222 Y HA -0.322 4.228 4.550 -0.000 0.000 0.278 222 Y C 0.949 176.819 175.900 -0.050 0.000 0.980 222 Y CA 0.610 58.689 58.100 -0.035 0.000 1.845 222 Y CB -1.962 36.496 38.460 -0.003 0.000 1.177 222 Y HN 0.525 nan 8.280 nan 0.000 0.460 223 A N 1.659 124.451 122.820 -0.046 0.000 2.477 223 A HA 0.479 4.799 4.320 -0.000 0.000 0.246 223 A C -1.810 175.745 177.584 -0.049 0.000 1.078 223 A CA -0.837 51.100 52.037 -0.166 0.000 0.770 223 A CB -0.071 18.491 19.000 -0.731 0.000 1.011 223 A HN 0.092 nan 8.150 nan 0.000 0.494 224 P HA 0.227 nan 4.420 nan 0.000 0.272 224 P C -2.390 174.947 177.300 0.061 0.000 1.223 224 P CA -0.889 62.257 63.100 0.076 0.000 0.784 224 P CB -0.024 31.744 31.700 0.115 0.000 0.923 225 P HA 0.036 nan 4.420 nan 0.000 0.269 225 P C -0.403 176.965 177.300 0.113 0.000 1.215 225 P CA -0.261 62.904 63.100 0.108 0.000 0.780 225 P CB 0.467 32.255 31.700 0.146 0.000 0.898 226 L N 2.578 123.872 121.223 0.117 0.000 2.499 226 L HA 0.195 4.535 4.340 -0.000 0.000 0.273 226 L C 1.170 178.057 176.870 0.028 0.000 1.195 226 L CA 1.319 56.195 54.840 0.060 0.000 0.882 226 L CB -1.061 41.008 42.059 0.017 0.000 1.133 226 L HN 0.766 nan 8.230 nan 0.000 0.483 227 A N 3.454 126.287 122.820 0.023 0.000 2.861 227 A HA -0.328 3.992 4.320 -0.000 0.000 0.261 227 A C 1.048 178.650 177.584 0.029 0.000 1.351 227 A CA 1.323 53.365 52.037 0.009 0.000 0.904 227 A CB -2.521 16.461 19.000 -0.030 0.000 1.076 227 A HN 1.122 nan 8.150 nan 0.000 0.729 228 N N -3.343 115.390 118.700 0.055 0.000 2.708 228 N HA -0.190 4.550 4.740 -0.000 0.000 0.251 228 N C -0.202 175.355 175.510 0.078 0.000 1.123 228 N CA 0.574 53.663 53.050 0.064 0.000 0.739 228 N CB -1.125 37.391 38.487 0.048 0.000 1.113 228 N HN 0.740 nan 8.380 nan 0.000 0.561 229 V N 1.161 121.137 119.914 0.103 0.000 2.339 229 V HA 0.499 4.619 4.120 -0.000 0.000 0.261 229 V C 0.862 177.105 176.094 0.249 0.000 1.058 229 V CA -0.287 62.104 62.300 0.151 0.000 0.897 229 V CB 0.907 32.800 31.823 0.117 0.000 1.052 229 V HN 0.305 nan 8.190 nan 0.000 0.480 230 A N 4.228 127.138 122.820 0.149 0.000 2.425 230 A HA 0.597 4.917 4.320 -0.000 0.000 0.242 230 A C 0.445 178.061 177.584 0.053 0.000 1.077 230 A CA 0.174 52.267 52.037 0.093 0.000 0.781 230 A CB 0.647 19.678 19.000 0.051 0.000 1.020 230 A HN 0.787 nan 8.150 nan 0.000 0.494 231 T N 1.421 115.931 114.554 -0.074 0.000 2.952 231 T HA 0.603 4.953 4.350 -0.000 0.000 0.305 231 T C -1.961 172.654 174.700 -0.143 0.000 1.064 231 T CA -0.778 61.203 62.100 -0.198 0.000 1.008 231 T CB 1.661 70.151 68.868 -0.630 0.000 1.078 231 T HN 0.515 nan 8.240 nan 0.000 0.459 232 P HA 0.167 nan 4.420 nan 0.000 0.231 232 P C -0.255 177.000 177.300 -0.075 0.000 1.168 232 P CA 0.066 63.125 63.100 -0.069 0.000 0.779 232 P CB 0.314 31.987 31.700 -0.044 0.000 0.844 233 N N 1.043 119.680 118.700 -0.106 0.000 2.421 233 N HA 0.512 5.252 4.740 -0.000 0.000 0.285 233 N C -0.425 175.034 175.510 -0.084 0.000 1.027 233 N CA -0.095 52.906 53.050 -0.081 0.000 0.918 233 N CB 2.062 40.507 38.487 -0.070 0.000 1.152 233 N HN 0.094 nan 8.380 nan 0.000 0.485 234 A N 1.048 123.849 122.820 -0.033 0.000 2.590 234 A HA 0.381 4.701 4.320 -0.000 0.000 0.296 234 A C -1.334 176.277 177.584 0.044 0.000 1.050 234 A CA -0.637 51.406 52.037 0.010 0.000 0.697 234 A CB 0.794 19.783 19.000 -0.019 0.000 1.277 234 A HN 0.282 nan 8.150 nan 0.000 0.411 235 V N 1.890 121.878 119.914 0.124 0.000 2.383 235 V HA 0.475 4.595 4.120 -0.000 0.000 0.275 235 V C -0.063 176.112 176.094 0.135 0.000 1.036 235 V CA -0.415 61.966 62.300 0.134 0.000 0.889 235 V CB 1.310 33.239 31.823 0.177 0.000 0.985 235 V HN 0.695 nan 8.190 nan 0.000 0.459 236 V N 5.104 125.040 119.914 0.037 0.000 2.427 236 V HA 0.644 4.764 4.120 -0.000 0.000 0.286 236 V C 0.348 176.405 176.094 -0.063 0.000 1.034 236 V CA -0.108 62.168 62.300 -0.039 0.000 0.893 236 V CB 1.776 33.561 31.823 -0.063 0.000 0.982 236 V HN 1.013 nan 8.190 nan 0.000 0.452 237 T N 2.787 117.239 114.554 -0.171 0.000 2.742 237 T HA 0.415 4.765 4.350 -0.000 0.000 0.282 237 T C -0.489 174.068 174.700 -0.239 0.000 1.025 237 T CA -0.912 61.069 62.100 -0.198 0.000 1.020 237 T CB 1.585 70.289 68.868 -0.274 0.000 1.317 237 T HN 0.597 nan 8.240 nan 0.000 0.538 238 K N 0.432 120.731 120.400 -0.170 0.000 2.349 238 K HA 0.399 4.719 4.320 -0.000 0.000 0.288 238 K C 1.209 177.746 176.600 -0.106 0.000 1.058 238 K CA 0.924 57.146 56.287 -0.109 0.000 0.953 238 K CB -0.326 32.149 32.500 -0.042 0.000 0.997 238 K HN 0.884 nan 8.250 nan 0.000 0.477 239 G N 3.269 112.023 108.800 -0.077 0.000 2.383 239 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.229 239 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.229 239 G C -0.079 174.834 174.900 0.022 0.000 1.089 239 G CA 0.468 45.574 45.100 0.010 0.000 0.640 239 G HN 0.902 nan 8.290 nan 0.000 0.510 240 H N -0.105 118.881 119.070 -0.141 0.000 2.942 240 H HA 0.817 5.373 4.556 0.000 0.000 0.316 240 H C -0.167 174.999 175.328 -0.270 0.000 1.323 240 H CA -0.366 55.546 56.048 -0.227 0.000 1.144 240 H CB 0.906 30.503 29.762 -0.276 0.000 1.866 240 H HN 0.822 nan 8.280 nan 0.000 0.545 241 R N -0.020 120.317 120.500 -0.271 0.000 2.855 241 R HA 0.628 4.968 4.340 -0.000 0.000 0.266 241 R C -1.957 174.130 176.300 -0.356 0.000 1.034 241 R CA -0.897 55.045 56.100 -0.263 0.000 0.944 241 R CB 1.643 31.857 30.300 -0.144 0.000 1.219 241 R HN 0.240 nan 8.270 nan 0.000 0.474 242 F N 1.080 121.068 119.950 0.064 0.000 2.430 242 F HA 0.298 4.824 4.527 -0.000 0.000 0.362 242 F C -0.435 175.395 175.800 0.050 0.000 1.103 242 F CA -0.752 57.312 58.000 0.107 0.000 1.045 242 F CB 1.513 40.597 39.000 0.141 0.000 1.276 242 F HN 0.384 nan 8.300 nan 0.000 0.444 243 D N 3.973 124.470 120.400 0.163 0.000 2.424 243 D HA 0.267 4.907 4.640 -0.000 0.000 0.244 243 D C 0.101 176.426 176.300 0.042 0.000 1.134 243 D CA 0.500 54.519 54.000 0.031 0.000 0.881 243 D CB 1.445 42.261 40.800 0.027 0.000 1.191 243 D HN 0.344 nan 8.370 nan 0.000 0.445 244 I N 2.859 123.346 120.570 -0.138 0.000 2.389 244 I HA 0.226 4.396 4.170 -0.000 0.000 0.288 244 I C -0.674 175.311 176.117 -0.220 0.000 0.999 244 I CA -0.734 60.533 61.300 -0.054 0.000 1.129 244 I CB 0.757 38.754 38.000 -0.004 0.000 1.288 244 I HN 0.189 nan 8.210 nan 0.000 0.444 245 Y N 3.818 124.156 120.300 0.064 0.000 2.587 245 Y HA 0.719 5.269 4.550 0.000 0.000 0.337 245 Y C 0.486 176.413 175.900 0.046 0.000 1.065 245 Y CA -0.953 57.176 58.100 0.049 0.000 1.126 245 Y CB 1.542 40.029 38.460 0.045 0.000 1.279 245 Y HN 0.543 nan 8.280 nan 0.000 0.489 246 A N 0.642 123.586 122.820 0.207 0.000 2.340 246 A HA 0.658 4.978 4.320 -0.000 0.000 0.268 246 A C 0.567 178.222 177.584 0.119 0.000 1.100 246 A CA 0.278 52.391 52.037 0.126 0.000 0.803 246 A CB -0.104 18.948 19.000 0.087 0.000 1.043 246 A HN 0.910 nan 8.150 nan 0.000 0.488 247 G N -0.440 108.414 108.800 0.089 0.000 2.630 247 G HA2 0.509 4.469 3.960 -0.000 0.000 0.223 247 G HA3 0.509 4.469 3.960 -0.000 0.000 0.223 247 G C -0.425 174.507 174.900 0.053 0.000 1.434 247 G CA -0.082 45.061 45.100 0.072 0.000 1.057 247 G HN 0.704 nan 8.290 nan 0.000 0.570 248 T N 2.452 117.033 114.554 0.044 0.000 2.977 248 T HA 0.469 4.819 4.350 -0.000 0.000 0.346 248 T C -2.554 172.166 174.700 0.032 0.000 1.140 248 T CA -0.601 61.519 62.100 0.034 0.000 1.040 248 T CB 1.556 70.441 68.868 0.028 0.000 1.046 248 T HN 0.149 nan 8.240 nan 0.000 0.494 249 P HA 0.040 nan 4.420 nan 0.000 0.266 249 P C 0.544 177.857 177.300 0.022 0.000 1.186 249 P CA -0.382 62.733 63.100 0.025 0.000 0.767 249 P CB 0.368 32.080 31.700 0.019 0.000 0.820 250 V N 0.000 119.927 119.914 0.022 0.000 2.409 250 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 250 V CA 0.000 62.312 62.300 0.019 0.000 1.235 250 V CB 0.000 31.835 31.823 0.020 0.000 1.184 250 V HN 0.000 nan 8.190 nan 0.000 0.556