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 2h63_1_A DATA FIRST_RESID 6 DATA SEQUENCE MRKFGVVVVG VGRAGSVRMR DLRNPHPSSA FLNLIGFVSR RELGSIDGVQ DATA SEQUENCE QISLEDALSS QEVEVAYICS ESSSHEDYIR QFLNAGKHVL VEYPMTLSLA DATA SEQUENCE AAQELWELAE QKGKVLHEEH VELLMEEFAF LKKEVVGKDL LKGSLLFTAG DATA SEQUENCE PLEEERFGFP AFSGISRLTW LVSLFGELSL VSATLEERKX XQYMKMTVCL DATA SEQUENCE ETEKKSPLSW IEEKGPGLKR NRYLSFHFKS GSLENVPNVG VNKNIFLKDQ DATA SEQUENCE NIFVQKLLGQ FSEKELAAEK KRILHCLGLA EEIQKY 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.230 176.300 -0.117 0.000 1.140 6 M CA 0.000 55.230 55.300 -0.117 0.000 0.988 6 M CB 0.000 32.511 32.600 -0.149 0.000 1.302 7 R N 3.605 124.035 120.500 -0.116 0.000 2.498 7 R HA 0.483 4.844 4.340 0.035 0.000 0.334 7 R C -0.655 175.528 176.300 -0.195 0.000 1.106 7 R CA 0.435 56.450 56.100 -0.141 0.000 0.995 7 R CB -0.942 29.276 30.300 -0.138 0.000 0.989 7 R HN 0.689 nan 8.270 nan 0.000 0.455 8 K N 1.967 122.268 120.400 -0.165 0.000 2.164 8 K HA 0.500 4.841 4.320 0.035 0.000 0.258 8 K C -0.967 175.565 176.600 -0.113 0.000 0.951 8 K CA -0.648 55.568 56.287 -0.117 0.000 0.844 8 K CB 1.667 34.149 32.500 -0.030 0.000 1.099 8 K HN 0.417 nan 8.250 nan 0.000 0.435 9 F N 0.934 120.940 119.950 0.094 0.000 2.443 9 F HA 0.175 4.722 4.527 0.034 0.000 0.353 9 F C 1.484 177.322 175.800 0.063 0.000 1.101 9 F CA -0.035 58.019 58.000 0.090 0.000 1.226 9 F CB 0.635 39.702 39.000 0.112 0.000 1.140 9 F HN 0.573 nan 8.300 nan 0.000 0.557 10 G N 2.672 111.618 108.800 0.243 0.000 2.364 10 G HA2 0.451 4.432 3.960 0.035 0.000 0.267 10 G HA3 0.451 4.432 3.960 0.035 0.000 0.267 10 G C -0.955 174.004 174.900 0.097 0.000 1.233 10 G CA -0.336 44.843 45.100 0.131 0.000 0.885 10 G HN 0.492 nan 8.290 nan 0.000 0.490 11 V N 2.772 122.691 119.914 0.008 0.000 2.628 11 V HA 0.625 4.766 4.120 0.035 0.000 0.306 11 V C -0.242 175.771 176.094 -0.136 0.000 1.045 11 V CA -0.853 61.374 62.300 -0.121 0.000 0.905 11 V CB 1.808 33.447 31.823 -0.306 0.000 0.997 11 V HN 0.601 nan 8.190 nan 0.000 0.436 12 V N 5.291 125.100 119.914 -0.174 0.000 2.709 12 V HA 0.667 4.808 4.120 0.035 0.000 0.308 12 V C -0.903 175.075 176.094 -0.194 0.000 1.062 12 V CA -0.359 61.862 62.300 -0.131 0.000 0.901 12 V CB 2.410 34.203 31.823 -0.050 0.000 1.003 12 V HN 0.628 nan 8.190 nan 0.000 0.425 13 V N 7.035 126.889 119.914 -0.100 0.000 2.347 13 V HA 0.450 4.591 4.120 0.035 0.000 0.280 13 V C -0.154 175.909 176.094 -0.052 0.000 1.021 13 V CA -0.547 61.710 62.300 -0.072 0.000 0.847 13 V CB 1.503 33.311 31.823 -0.025 0.000 0.990 13 V HN 0.661 nan 8.190 nan 0.000 0.444 14 V N 3.841 123.654 119.914 -0.168 0.000 2.364 14 V HA 0.825 4.965 4.120 0.035 0.000 0.272 14 V C 0.722 176.686 176.094 -0.217 0.000 1.036 14 V CA 0.160 62.318 62.300 -0.237 0.000 0.880 14 V CB 0.691 32.205 31.823 -0.515 0.000 0.991 14 V HN 1.268 nan 8.190 nan 0.000 0.460 15 G N 3.674 112.412 108.800 -0.104 0.000 3.269 15 G HA2 -0.092 3.888 3.960 0.035 0.000 0.668 15 G HA3 -0.092 3.888 3.960 0.035 0.000 0.668 15 G C -0.706 174.146 174.900 -0.079 0.000 1.100 15 G CA -0.539 44.521 45.100 -0.066 0.000 0.940 15 G HN 0.808 nan 8.290 nan 0.000 0.438 16 V N 3.437 123.293 119.914 -0.096 0.000 2.125 16 V HA 0.614 4.755 4.120 0.035 0.000 0.263 16 V C 1.405 177.424 176.094 -0.124 0.000 1.365 16 V CA 0.760 62.955 62.300 -0.175 0.000 1.276 16 V CB 0.090 31.701 31.823 -0.353 0.000 1.350 16 V HN 1.142 nan 8.190 nan 0.000 0.487 17 G N 1.871 110.617 108.800 -0.089 0.000 2.890 17 G HA2 0.370 4.351 3.960 0.035 0.000 0.189 17 G HA3 0.370 4.351 3.960 0.035 0.000 0.189 17 G C 0.745 175.599 174.900 -0.076 0.000 1.342 17 G CA -0.585 44.480 45.100 -0.057 0.000 1.026 17 G HN 0.371 nan 8.290 nan 0.000 0.579 18 R N -0.557 119.914 120.500 -0.049 0.000 2.103 18 R HA -0.125 4.235 4.340 0.035 0.000 0.234 18 R C 2.956 179.165 176.300 -0.151 0.000 1.132 18 R CA 1.881 57.938 56.100 -0.073 0.000 0.925 18 R CB -0.732 29.552 30.300 -0.027 0.000 0.842 18 R HN 0.451 nan 8.270 nan 0.000 0.430 19 A N 0.664 123.400 122.820 -0.140 0.000 1.892 19 A HA -0.156 4.185 4.320 0.035 0.000 0.218 19 A C 2.433 179.853 177.584 -0.274 0.000 1.188 19 A CA 2.030 53.911 52.037 -0.260 0.000 0.631 19 A CB -1.417 17.524 19.000 -0.099 0.000 0.822 19 A HN 0.544 nan 8.150 nan 0.000 0.447 20 G N -1.119 107.583 108.800 -0.164 0.000 2.422 20 G HA2 -0.118 3.862 3.960 0.035 0.000 0.218 20 G HA3 -0.118 3.862 3.960 0.035 0.000 0.218 20 G C 1.814 176.623 174.900 -0.152 0.000 1.146 20 G CA 1.314 46.331 45.100 -0.138 0.000 0.769 20 G HN 0.499 nan 8.290 nan 0.000 0.547 21 S N -0.151 115.449 115.700 -0.166 0.000 2.355 21 S HA -0.088 4.403 4.470 0.035 0.000 0.222 21 S C 2.489 177.001 174.600 -0.147 0.000 1.031 21 S CA 1.001 59.111 58.200 -0.148 0.000 0.993 21 S CB -0.286 62.836 63.200 -0.130 0.000 0.859 21 S HN 0.161 nan 8.310 nan 0.000 0.453 22 V N 2.502 122.281 119.914 -0.224 0.000 2.332 22 V HA -0.189 3.952 4.120 0.035 0.000 0.248 22 V C 2.617 178.606 176.094 -0.174 0.000 1.055 22 V CA 1.582 63.728 62.300 -0.257 0.000 1.038 22 V CB -0.570 30.932 31.823 -0.534 0.000 0.651 22 V HN 0.331 nan 8.190 nan 0.000 0.450 23 R N -0.521 119.876 120.500 -0.171 0.000 2.081 23 R HA -0.082 4.278 4.340 0.035 0.000 0.235 23 R C 2.189 178.521 176.300 0.053 0.000 1.131 23 R CA 1.628 57.738 56.100 0.018 0.000 0.960 23 R CB -0.806 29.576 30.300 0.135 0.000 0.856 23 R HN 0.486 nan 8.270 nan 0.000 0.436 24 M N -0.172 119.424 119.600 -0.006 0.000 2.117 24 M HA -0.113 4.388 4.480 0.035 0.000 0.262 24 M C 2.421 178.730 176.300 0.016 0.000 1.065 24 M CA 1.430 56.727 55.300 -0.004 0.000 1.114 24 M CB -0.425 32.150 32.600 -0.042 0.000 1.361 24 M HN 0.077 nan 8.290 nan 0.000 0.408 25 R N 0.728 121.230 120.500 0.004 0.000 2.081 25 R HA -0.166 4.195 4.340 0.035 0.000 0.235 25 R C 1.345 177.695 176.300 0.085 0.000 1.131 25 R CA 1.910 58.027 56.100 0.028 0.000 0.960 25 R CB -0.129 30.177 30.300 0.010 0.000 0.856 25 R HN 0.292 nan 8.270 nan 0.000 0.436 26 D N 0.584 121.047 120.400 0.105 0.000 2.144 26 D HA -0.129 4.532 4.640 0.035 0.000 0.200 26 D C 1.971 178.402 176.300 0.218 0.000 0.978 26 D CA 0.891 55.004 54.000 0.188 0.000 0.833 26 D CB -0.142 40.743 40.800 0.142 0.000 0.961 26 D HN 0.228 nan 8.370 nan 0.000 0.470 27 L N 0.215 121.527 121.223 0.149 0.000 2.046 27 L HA -0.104 4.256 4.340 0.035 0.000 0.208 27 L C 2.452 179.376 176.870 0.088 0.000 1.077 27 L CA 1.165 56.076 54.840 0.119 0.000 0.747 27 L CB -0.121 41.970 42.059 0.053 0.000 0.896 27 L HN -0.053 nan 8.230 nan 0.000 0.432 28 R N -0.562 119.977 120.500 0.065 0.000 2.193 28 R HA 0.006 4.366 4.340 0.035 0.000 0.213 28 R C 0.202 176.513 176.300 0.018 0.000 1.055 28 R CA 0.147 56.269 56.100 0.036 0.000 0.995 28 R CB -0.118 30.198 30.300 0.026 0.000 0.893 28 R HN 0.370 nan 8.270 nan 0.000 0.459 29 N N 1.478 120.197 118.700 0.031 0.000 2.515 29 N HA 0.179 4.940 4.740 0.035 0.000 0.279 29 N C -2.552 172.832 175.510 -0.211 0.000 1.164 29 N CA -1.843 51.160 53.050 -0.079 0.000 0.982 29 N CB 0.652 39.097 38.487 -0.070 0.000 1.170 29 N HN -0.083 nan 8.380 nan 0.000 0.474 30 P HA 0.263 nan 4.420 nan 0.000 0.281 30 P C -1.104 175.902 177.300 -0.490 0.000 1.286 30 P CA 0.318 63.254 63.100 -0.273 0.000 0.772 30 P CB 0.217 31.816 31.700 -0.168 0.000 0.862 31 H N 2.244 121.351 119.070 0.061 0.000 3.008 31 H HA 0.260 4.833 4.556 0.028 0.000 0.354 31 H C -1.773 173.616 175.328 0.103 0.000 1.252 31 H CA -1.661 54.435 56.048 0.081 0.000 1.117 31 H CB 1.369 31.189 29.762 0.097 0.000 1.857 31 H HN 0.087 nan 8.280 nan 0.000 0.547 32 P HA -0.190 nan 4.420 nan 0.000 0.214 32 P C 1.150 178.663 177.300 0.356 0.000 1.163 32 P CA 1.798 65.050 63.100 0.253 0.000 0.889 32 P CB 0.142 31.969 31.700 0.211 0.000 0.790 33 S N -0.161 115.721 115.700 0.303 0.000 2.372 33 S HA -0.178 4.312 4.470 0.035 0.000 0.227 33 S C 2.103 176.932 174.600 0.382 0.000 1.044 33 S CA 1.961 60.349 58.200 0.313 0.000 1.050 33 S CB -1.354 61.978 63.200 0.220 0.000 0.901 33 S HN 0.179 nan 8.310 nan 0.000 0.447 34 S N 1.708 117.592 115.700 0.307 0.000 2.423 34 S HA 0.062 4.553 4.470 0.035 0.000 0.231 34 S C 2.213 176.919 174.600 0.177 0.000 1.014 34 S CA 0.727 59.075 58.200 0.246 0.000 0.965 34 S CB -0.525 62.810 63.200 0.225 0.000 0.785 34 S HN 0.625 nan 8.310 nan 0.000 0.495 35 A N 0.533 123.427 122.820 0.122 0.000 2.084 35 A HA -0.073 4.267 4.320 0.035 0.000 0.221 35 A C 1.544 178.984 177.584 -0.241 0.000 1.161 35 A CA 1.282 53.258 52.037 -0.101 0.000 0.653 35 A CB -0.713 18.150 19.000 -0.229 0.000 0.802 35 A HN 0.534 nan 8.150 nan 0.000 0.457 36 F N -0.979 119.030 119.950 0.099 0.000 2.776 36 F HA 0.352 4.898 4.527 0.032 0.000 0.300 36 F C 0.642 176.550 175.800 0.179 0.000 1.116 36 F CA 0.068 58.139 58.000 0.119 0.000 1.375 36 F CB 0.076 39.180 39.000 0.174 0.000 1.109 36 F HN -0.009 nan 8.300 nan 0.000 0.585 37 L N -0.314 121.089 121.223 0.300 0.000 2.313 37 L HA 0.451 4.811 4.340 0.035 0.000 0.268 37 L C -0.496 176.447 176.870 0.121 0.000 1.010 37 L CA -1.001 53.987 54.840 0.246 0.000 0.814 37 L CB 1.405 43.602 42.059 0.230 0.000 1.304 37 L HN -0.183 nan 8.230 nan 0.000 0.441 38 N N 1.752 120.508 118.700 0.094 0.000 2.558 38 N HA 0.243 5.004 4.740 0.035 0.000 0.285 38 N C -1.636 173.883 175.510 0.015 0.000 1.112 38 N CA -0.511 52.565 53.050 0.043 0.000 0.857 38 N CB 1.460 39.969 38.487 0.036 0.000 1.376 38 N HN 0.377 nan 8.380 nan 0.000 0.526 39 L N 5.409 126.629 121.223 -0.003 0.000 2.325 39 L HA 0.437 4.798 4.340 0.035 0.000 0.284 39 L C 0.655 177.520 176.870 -0.008 0.000 1.089 39 L CA 0.410 55.233 54.840 -0.027 0.000 0.836 39 L CB -0.018 42.031 42.059 -0.018 0.000 1.184 39 L HN 0.673 nan 8.230 nan 0.000 0.444 40 I N 3.806 124.368 120.570 -0.014 0.000 2.867 40 I HA 0.293 4.484 4.170 0.035 0.000 0.265 40 I C 1.153 177.256 176.117 -0.023 0.000 1.162 40 I CA 0.687 61.981 61.300 -0.010 0.000 1.471 40 I CB -0.036 37.963 38.000 -0.002 0.000 1.123 40 I HN 0.782 nan 8.210 nan 0.000 0.440 41 G N 0.661 109.447 108.800 -0.023 0.000 2.321 41 G HA2 0.358 4.339 3.960 0.035 0.000 0.296 41 G HA3 0.358 4.339 3.960 0.035 0.000 0.296 41 G C -1.683 173.225 174.900 0.012 0.000 1.287 41 G CA -0.619 44.449 45.100 -0.054 0.000 0.846 41 G HN 0.056 nan 8.290 nan 0.000 0.508 42 F N -1.357 118.575 119.950 -0.031 0.000 2.620 42 F HA 0.899 5.447 4.527 0.036 0.000 0.320 42 F C -0.825 174.965 175.800 -0.016 0.000 1.069 42 F CA -1.575 56.400 58.000 -0.041 0.000 0.953 42 F CB 1.958 40.931 39.000 -0.045 0.000 1.322 42 F HN 0.416 nan 8.300 nan 0.000 0.479 43 V N 1.550 121.613 119.914 0.248 0.000 2.487 43 V HA 0.671 4.812 4.120 0.035 0.000 0.298 43 V C -0.710 175.536 176.094 0.253 0.000 1.028 43 V CA -0.406 61.993 62.300 0.165 0.000 0.860 43 V CB 1.205 33.094 31.823 0.111 0.000 0.991 43 V HN 0.986 nan 8.190 nan 0.000 0.427 44 S N 3.015 118.865 115.700 0.251 0.000 2.569 44 S HA 0.603 5.094 4.470 0.035 0.000 0.280 44 S C 0.544 175.237 174.600 0.155 0.000 1.111 44 S CA -0.692 57.629 58.200 0.201 0.000 0.887 44 S CB 2.011 65.347 63.200 0.226 0.000 1.095 44 S HN 0.655 nan 8.310 nan 0.000 0.476 45 R N 1.301 121.881 120.500 0.133 0.000 2.189 45 R HA 0.167 4.528 4.340 0.035 0.000 0.223 45 R C 0.525 176.875 176.300 0.082 0.000 1.092 45 R CA 1.216 57.379 56.100 0.105 0.000 0.989 45 R CB -0.131 30.224 30.300 0.091 0.000 0.876 45 R HN 0.505 nan 8.270 nan 0.000 0.457 46 R N -0.622 119.930 120.500 0.086 0.000 2.573 46 R HA 0.242 4.603 4.340 0.035 0.000 0.272 46 R C -0.498 175.858 176.300 0.094 0.000 1.009 46 R CA -0.504 55.640 56.100 0.073 0.000 1.059 46 R CB 1.330 31.665 30.300 0.057 0.000 1.112 46 R HN -0.187 nan 8.270 nan 0.000 0.517 47 E N 2.070 122.315 120.200 0.075 0.000 1.986 47 E HA 0.099 4.470 4.350 0.035 0.000 0.264 47 E C 0.476 177.131 176.600 0.092 0.000 1.023 47 E CA -0.092 56.355 56.400 0.079 0.000 0.834 47 E CB 0.339 30.068 29.700 0.049 0.000 1.111 47 E HN 0.454 nan 8.360 nan 0.000 0.417 48 L N 0.849 122.164 121.223 0.153 0.000 2.298 48 L HA 0.307 4.668 4.340 0.035 0.000 0.209 48 L C 2.186 179.156 176.870 0.167 0.000 1.084 48 L CA 0.899 55.834 54.840 0.158 0.000 0.816 48 L CB -0.106 42.065 42.059 0.186 0.000 0.967 48 L HN 0.783 nan 8.230 nan 0.000 0.460 49 G N -0.681 108.228 108.800 0.181 0.000 5.219 49 G HA2 -0.283 3.698 3.960 0.035 0.000 0.267 49 G HA3 -0.283 3.698 3.960 0.035 0.000 0.267 49 G C 0.317 175.310 174.900 0.155 0.000 1.495 49 G CA 0.044 45.212 45.100 0.114 0.000 0.988 49 G HN 0.247 nan 8.290 nan 0.000 0.707 50 S N -0.438 115.388 115.700 0.211 0.000 2.626 50 S HA 0.593 5.084 4.470 0.035 0.000 0.275 50 S C 0.553 175.265 174.600 0.186 0.000 1.175 50 S CA -0.165 58.169 58.200 0.223 0.000 0.982 50 S CB 1.767 65.029 63.200 0.104 0.000 1.093 50 S HN 0.524 nan 8.310 nan 0.000 0.472 51 I N 1.776 122.474 120.570 0.213 0.000 2.315 51 I HA 0.125 4.315 4.170 0.035 0.000 0.233 51 I C 0.811 176.948 176.117 0.034 0.000 1.067 51 I CA 1.131 62.451 61.300 0.034 0.000 1.376 51 I CB 0.244 38.168 38.000 -0.127 0.000 1.143 51 I HN 0.527 nan 8.210 nan 0.000 0.421 52 D N 0.081 120.508 120.400 0.046 0.000 2.795 52 D HA 0.314 4.975 4.640 0.035 0.000 0.335 52 D C 0.740 177.064 176.300 0.039 0.000 1.262 52 D CA 0.553 54.571 54.000 0.030 0.000 0.885 52 D CB 0.595 41.403 40.800 0.014 0.000 1.047 52 D HN 0.458 nan 8.370 nan 0.000 0.500 53 G N 0.150 108.979 108.800 0.048 0.000 2.220 53 G HA2 -0.313 3.668 3.960 0.035 0.000 0.269 53 G HA3 -0.313 3.668 3.960 0.035 0.000 0.269 53 G C 0.631 175.565 174.900 0.056 0.000 0.977 53 G CA 0.379 45.504 45.100 0.042 0.000 0.634 53 G HN 0.388 nan 8.290 nan 0.000 0.539 54 V N 2.414 122.384 119.914 0.093 0.000 2.555 54 V HA 0.367 4.508 4.120 0.035 0.000 0.286 54 V C 0.626 176.807 176.094 0.144 0.000 1.044 54 V CA -0.330 62.045 62.300 0.124 0.000 1.026 54 V CB 1.597 33.534 31.823 0.191 0.000 0.981 54 V HN 0.395 nan 8.190 nan 0.000 0.480 55 Q N 2.986 122.787 119.800 0.002 0.000 2.230 55 Q HA 0.322 4.683 4.340 0.035 0.000 0.248 55 Q C -0.167 175.509 176.000 -0.540 0.000 0.915 55 Q CA -0.401 55.322 55.803 -0.133 0.000 0.900 55 Q CB 1.708 30.377 28.738 -0.114 0.000 1.229 55 Q HN 0.791 nan 8.270 nan 0.000 0.439 56 Q N 2.186 121.543 119.800 -0.737 0.000 2.352 56 Q HA 0.436 4.797 4.340 0.035 0.000 0.260 56 Q C -0.654 175.024 176.000 -0.537 0.000 0.976 56 Q CA -0.076 55.028 55.803 -1.166 0.000 0.881 56 Q CB 0.580 28.947 28.738 -0.618 0.000 1.235 56 Q HN 0.684 nan 8.270 nan 0.000 0.419 57 I N -0.052 120.253 120.570 -0.442 0.000 2.894 57 I HA 0.535 4.725 4.170 0.035 0.000 0.302 57 I C -0.748 175.308 176.117 -0.102 0.000 1.188 57 I CA -0.984 60.198 61.300 -0.196 0.000 1.014 57 I CB 2.293 40.212 38.000 -0.135 0.000 1.242 57 I HN 0.750 nan 8.210 nan 0.000 0.430 58 S N 5.440 121.111 115.700 -0.049 0.000 2.576 58 S HA 0.217 4.708 4.470 0.035 0.000 0.276 58 S C 1.087 175.705 174.600 0.029 0.000 1.339 58 S CA -0.699 57.498 58.200 -0.005 0.000 1.039 58 S CB 1.518 64.714 63.200 -0.007 0.000 0.902 58 S HN 0.875 nan 8.310 nan 0.000 0.516 59 L N 1.575 122.836 121.223 0.064 0.000 1.997 59 L HA -0.215 4.145 4.340 0.035 0.000 0.216 59 L C 3.186 180.059 176.870 0.004 0.000 1.074 59 L CA 2.756 57.646 54.840 0.083 0.000 0.763 59 L CB -1.494 40.630 42.059 0.108 0.000 0.890 59 L HN 1.069 nan 8.230 nan 0.000 0.434 60 E N -0.095 120.101 120.200 -0.007 0.000 2.033 60 E HA -0.349 4.022 4.350 0.035 0.000 0.199 60 E C 1.796 178.381 176.600 -0.026 0.000 1.011 60 E CA 2.328 58.711 56.400 -0.029 0.000 0.815 60 E CB -1.880 27.808 29.700 -0.020 0.000 0.755 60 E HN 0.759 nan 8.360 nan 0.000 0.451 61 D N -0.242 120.151 120.400 -0.012 0.000 2.264 61 D HA 0.335 4.996 4.640 0.035 0.000 0.208 61 D C 2.270 178.575 176.300 0.009 0.000 0.966 61 D CA 2.069 56.064 54.000 -0.008 0.000 0.864 61 D CB -0.466 40.326 40.800 -0.013 0.000 0.933 61 D HN 0.739 nan 8.370 nan 0.000 0.499 62 A N 0.008 122.846 122.820 0.031 0.000 1.897 62 A HA 0.212 4.553 4.320 0.035 0.000 0.215 62 A C 2.336 179.972 177.584 0.087 0.000 1.181 62 A CA 1.051 53.146 52.037 0.097 0.000 0.620 62 A CB -0.304 18.814 19.000 0.197 0.000 0.821 62 A HN 0.465 nan 8.150 nan 0.000 0.443 63 L N -0.577 120.620 121.223 -0.044 0.000 2.109 63 L HA -0.107 4.254 4.340 0.035 0.000 0.207 63 L C 2.792 179.635 176.870 -0.044 0.000 1.086 63 L CA 1.215 55.977 54.840 -0.131 0.000 0.760 63 L CB -0.387 41.522 42.059 -0.249 0.000 0.910 63 L HN 0.275 nan 8.230 nan 0.000 0.437 64 S N -0.844 114.839 115.700 -0.029 0.000 2.370 64 S HA -0.148 4.343 4.470 0.035 0.000 0.226 64 S C 1.220 175.824 174.600 0.007 0.000 1.033 64 S CA 0.772 58.964 58.200 -0.014 0.000 1.011 64 S CB -0.207 62.985 63.200 -0.013 0.000 0.852 64 S HN 0.347 nan 8.310 nan 0.000 0.457 65 S N 0.980 116.693 115.700 0.022 0.000 2.516 65 S HA 0.110 4.600 4.470 0.035 0.000 0.282 65 S C 0.950 175.574 174.600 0.040 0.000 1.286 65 S CA -0.406 57.811 58.200 0.029 0.000 1.066 65 S CB 0.774 63.995 63.200 0.034 0.000 0.884 65 S HN 0.217 nan 8.310 nan 0.000 0.491 66 Q N 3.671 123.490 119.800 0.032 0.000 2.170 66 Q HA -0.024 4.336 4.340 0.035 0.000 0.203 66 Q C 2.542 178.572 176.000 0.050 0.000 0.976 66 Q CA 2.167 57.993 55.803 0.039 0.000 0.858 66 Q CB -0.518 28.237 28.738 0.028 0.000 0.907 66 Q HN 0.953 nan 8.270 nan 0.000 0.433 67 E N -0.492 119.734 120.200 0.042 0.000 2.118 67 E HA -0.058 4.313 4.350 0.035 0.000 0.195 67 E C 0.507 177.149 176.600 0.069 0.000 0.992 67 E CA 1.186 57.614 56.400 0.046 0.000 0.804 67 E CB -0.429 29.289 29.700 0.030 0.000 0.741 67 E HN 0.144 nan 8.360 nan 0.000 0.458 68 V N 2.040 121.999 119.914 0.075 0.000 2.385 68 V HA 0.173 4.314 4.120 0.035 0.000 0.269 68 V C 0.556 176.725 176.094 0.126 0.000 1.043 68 V CA 0.252 62.609 62.300 0.096 0.000 0.906 68 V CB 1.106 32.990 31.823 0.101 0.000 0.995 68 V HN 0.623 nan 8.190 nan 0.000 0.467 69 E N 4.038 124.333 120.200 0.157 0.000 2.514 69 E HA 0.231 4.602 4.350 0.035 0.000 0.215 69 E C -0.413 176.313 176.600 0.211 0.000 0.946 69 E CA 0.128 56.646 56.400 0.197 0.000 1.038 69 E CB 1.347 31.235 29.700 0.314 0.000 1.069 69 E HN 0.461 nan 8.360 nan 0.000 0.503 70 V N 1.376 121.390 119.914 0.167 0.000 2.686 70 V HA 0.607 4.748 4.120 0.035 0.000 0.306 70 V C -0.926 175.171 176.094 0.004 0.000 1.065 70 V CA -1.011 61.388 62.300 0.165 0.000 0.894 70 V CB 1.757 33.700 31.823 0.201 0.000 1.004 70 V HN 0.217 nan 8.190 nan 0.000 0.424 71 A N 3.949 126.726 122.820 -0.071 0.000 2.318 71 A HA 0.833 5.174 4.320 0.035 0.000 0.317 71 A C -1.424 176.068 177.584 -0.154 0.000 1.159 71 A CA -0.431 51.383 52.037 -0.373 0.000 0.799 71 A CB 0.736 19.070 19.000 -1.110 0.000 1.194 71 A HN 0.641 nan 8.150 nan 0.000 0.479 72 Y N 3.045 123.121 120.300 -0.374 0.000 2.367 72 Y HA 0.339 4.909 4.550 0.033 0.000 0.342 72 Y C 0.135 175.804 175.900 -0.384 0.000 0.979 72 Y CA -1.456 56.437 58.100 -0.345 0.000 1.161 72 Y CB 0.905 39.214 38.460 -0.252 0.000 1.155 72 Y HN 0.393 nan 8.280 nan 0.000 0.503 73 I N 4.242 124.646 120.570 -0.277 0.000 2.297 73 I HA 0.135 4.325 4.170 0.035 0.000 0.291 73 I C 0.081 176.000 176.117 -0.330 0.000 1.033 73 I CA -0.274 60.808 61.300 -0.363 0.000 1.253 73 I CB 0.531 38.296 38.000 -0.391 0.000 1.396 73 I HN 0.647 nan 8.210 nan 0.000 0.476 74 C N 3.900 123.066 119.300 -0.224 0.000 2.969 74 C HA 0.205 4.686 4.460 0.035 0.000 0.260 74 C C 1.310 176.282 174.990 -0.030 0.000 1.618 74 C CA -0.524 58.425 59.018 -0.115 0.000 1.774 74 C CB -1.295 26.386 27.740 -0.099 0.000 3.063 74 C HN 0.796 nan 8.230 nan 0.000 0.506 75 S N 0.655 116.366 115.700 0.018 0.000 2.681 75 S HA 0.533 5.024 4.470 0.035 0.000 0.270 75 S C -0.363 174.290 174.600 0.088 0.000 1.209 75 S CA -0.452 57.797 58.200 0.081 0.000 0.988 75 S CB 0.494 63.809 63.200 0.191 0.000 1.006 75 S HN 0.495 nan 8.310 nan 0.000 0.558 76 E N 0.945 121.071 120.200 -0.124 0.000 2.437 76 E HA 0.181 4.552 4.350 0.035 0.000 0.263 76 E C 0.802 177.096 176.600 -0.509 0.000 1.030 76 E CA 0.093 56.202 56.400 -0.486 0.000 0.934 76 E CB -0.144 29.180 29.700 -0.626 0.000 0.943 76 E HN 0.460 nan 8.360 nan 0.000 0.444 77 S N 1.906 117.145 115.700 -0.769 0.000 2.392 77 S HA -0.280 4.211 4.470 0.035 0.000 0.232 77 S C 1.770 176.064 174.600 -0.510 0.000 1.041 77 S CA 1.616 59.269 58.200 -0.913 0.000 1.026 77 S CB -0.602 62.324 63.200 -0.458 0.000 0.845 77 S HN 0.706 nan 8.310 nan 0.000 0.465 78 S N 1.846 117.351 115.700 -0.325 0.000 2.419 78 S HA -0.096 4.395 4.470 0.035 0.000 0.233 78 S C 1.756 176.290 174.600 -0.109 0.000 1.016 78 S CA 1.183 59.272 58.200 -0.186 0.000 0.974 78 S CB -0.534 62.576 63.200 -0.150 0.000 0.786 78 S HN 0.657 nan 8.310 nan 0.000 0.492 79 S N -0.020 115.648 115.700 -0.054 0.000 2.556 79 S HA 0.228 4.719 4.470 0.035 0.000 0.216 79 S C 1.283 176.006 174.600 0.204 0.000 0.970 79 S CA -0.377 57.836 58.200 0.021 0.000 0.912 79 S CB -0.762 62.463 63.200 0.041 0.000 0.790 79 S HN 0.665 nan 8.310 nan 0.000 0.504 80 H N 1.825 120.926 119.070 0.051 0.000 2.265 80 H HA -0.143 4.433 4.556 0.034 0.000 0.295 80 H C 2.310 177.684 175.328 0.076 0.000 1.084 80 H CA 1.782 57.881 56.048 0.084 0.000 1.261 80 H CB -0.106 29.662 29.762 0.010 0.000 1.360 80 H HN 0.575 nan 8.280 nan 0.000 0.487 81 E N 0.738 121.032 120.200 0.156 0.000 2.070 81 E HA -0.257 4.113 4.350 0.035 0.000 0.197 81 E C 1.931 178.561 176.600 0.050 0.000 1.004 81 E CA 1.755 58.198 56.400 0.072 0.000 0.805 81 E CB -0.043 29.670 29.700 0.022 0.000 0.744 81 E HN 0.352 nan 8.360 nan 0.000 0.451 82 D N -0.909 119.495 120.400 0.007 0.000 2.092 82 D HA -0.205 4.456 4.640 0.035 0.000 0.193 82 D C 1.731 178.034 176.300 0.004 0.000 0.994 82 D CA 1.438 55.403 54.000 -0.060 0.000 0.828 82 D CB -0.290 40.401 40.800 -0.183 0.000 0.963 82 D HN 0.278 nan 8.370 nan 0.000 0.450 83 Y N 0.575 120.925 120.300 0.084 0.000 2.200 83 Y HA -0.018 4.553 4.550 0.036 0.000 0.290 83 Y C 2.435 178.466 175.900 0.218 0.000 1.137 83 Y CA 0.750 58.953 58.100 0.171 0.000 1.163 83 Y CB -0.448 38.119 38.460 0.177 0.000 0.988 83 Y HN 0.079 nan 8.280 nan 0.000 0.518 84 I N -0.302 120.432 120.570 0.273 0.000 2.151 84 I HA -0.386 3.805 4.170 0.035 0.000 0.243 84 I C 2.665 178.871 176.117 0.148 0.000 1.080 84 I CA 1.744 63.142 61.300 0.162 0.000 1.339 84 I CB -0.451 37.576 38.000 0.046 0.000 1.039 84 I HN 0.158 nan 8.210 nan 0.000 0.409 85 R N 0.953 121.513 120.500 0.101 0.000 2.073 85 R HA -0.204 4.157 4.340 0.035 0.000 0.234 85 R C 2.337 178.665 176.300 0.047 0.000 1.134 85 R CA 1.608 57.741 56.100 0.055 0.000 0.952 85 R CB -0.115 30.201 30.300 0.025 0.000 0.850 85 R HN 0.446 nan 8.270 nan 0.000 0.433 86 Q N -0.739 119.085 119.800 0.041 0.000 2.050 86 Q HA -0.170 4.191 4.340 0.035 0.000 0.202 86 Q C 2.000 177.928 176.000 -0.119 0.000 0.980 86 Q CA 1.723 57.486 55.803 -0.067 0.000 0.840 86 Q CB -0.130 28.528 28.738 -0.133 0.000 0.898 86 Q HN 0.336 nan 8.270 nan 0.000 0.424 87 F N 0.591 120.571 119.950 0.051 0.000 2.206 87 F HA -0.122 4.427 4.527 0.036 0.000 0.298 87 F C 2.068 177.874 175.800 0.010 0.000 1.090 87 F CA 0.823 58.843 58.000 0.034 0.000 1.323 87 F CB -0.182 38.841 39.000 0.038 0.000 1.028 87 F HN -0.007 nan 8.300 nan 0.000 0.492 88 L N -0.316 121.005 121.223 0.164 0.000 2.046 88 L HA -0.243 4.117 4.340 0.035 0.000 0.208 88 L C 2.246 179.139 176.870 0.038 0.000 1.077 88 L CA 1.116 56.004 54.840 0.080 0.000 0.747 88 L CB -0.659 41.432 42.059 0.053 0.000 0.896 88 L HN 0.152 nan 8.230 nan 0.000 0.432 89 N N 0.160 118.872 118.700 0.021 0.000 2.244 89 N HA -0.115 4.646 4.740 0.035 0.000 0.183 89 N C 1.694 177.195 175.510 -0.015 0.000 1.016 89 N CA 1.405 54.454 53.050 -0.003 0.000 0.866 89 N CB -0.031 38.446 38.487 -0.017 0.000 0.980 89 N HN 0.296 nan 8.380 nan 0.000 0.430 90 A N -0.007 122.796 122.820 -0.027 0.000 2.206 90 A HA 0.315 4.656 4.320 0.035 0.000 0.211 90 A C 1.390 178.975 177.584 0.002 0.000 1.158 90 A CA 0.977 52.993 52.037 -0.035 0.000 0.761 90 A CB -0.231 18.711 19.000 -0.096 0.000 0.801 90 A HN 0.333 nan 8.150 nan 0.000 0.473 91 G N -1.166 107.640 108.800 0.010 0.000 2.131 91 G HA2 -0.180 3.801 3.960 0.035 0.000 0.201 91 G HA3 -0.180 3.801 3.960 0.035 0.000 0.201 91 G C -0.089 174.787 174.900 -0.039 0.000 1.000 91 G CA 0.301 45.394 45.100 -0.012 0.000 0.680 91 G HN 0.494 nan 8.290 nan 0.000 0.514 92 K N 0.852 121.265 120.400 0.021 0.000 2.118 92 K HA 0.658 4.999 4.320 0.035 0.000 0.254 92 K C 0.557 177.135 176.600 -0.037 0.000 0.961 92 K CA -0.800 55.504 56.287 0.029 0.000 0.876 92 K CB 0.667 33.304 32.500 0.229 0.000 1.077 92 K HN 0.354 nan 8.250 nan 0.000 0.440 93 H N 0.174 119.306 119.070 0.103 0.000 2.690 93 H HA 0.262 4.839 4.556 0.035 0.000 0.365 93 H C -0.435 174.982 175.328 0.147 0.000 1.142 93 H CA -0.158 55.955 56.048 0.108 0.000 1.417 93 H CB 0.828 30.628 29.762 0.062 0.000 1.446 93 H HN 0.078 nan 8.280 nan 0.000 0.599 94 V N 3.646 123.730 119.914 0.285 0.000 2.577 94 V HA 0.181 4.322 4.120 0.035 0.000 0.303 94 V C -0.257 175.872 176.094 0.058 0.000 1.042 94 V CA -0.727 61.638 62.300 0.108 0.000 0.872 94 V CB 2.479 34.312 31.823 0.016 0.000 0.998 94 V HN 0.485 nan 8.190 nan 0.000 0.423 95 L N 5.731 126.822 121.223 -0.220 0.000 2.322 95 L HA 0.914 5.275 4.340 0.035 0.000 0.281 95 L C -0.972 175.689 176.870 -0.348 0.000 1.014 95 L CA -0.371 54.187 54.840 -0.469 0.000 0.815 95 L CB 1.702 43.063 42.059 -1.163 0.000 1.247 95 L HN 0.547 nan 8.230 nan 0.000 0.421 96 V N 4.614 124.360 119.914 -0.281 0.000 2.789 96 V HA 0.525 4.665 4.120 0.035 0.000 0.311 96 V C -0.628 175.304 176.094 -0.269 0.000 1.073 96 V CA -0.549 61.551 62.300 -0.333 0.000 0.921 96 V CB 2.212 33.836 31.823 -0.332 0.000 1.009 96 V HN 0.835 nan 8.190 nan 0.000 0.426 97 E N 3.985 124.029 120.200 -0.260 0.000 2.373 97 E HA 0.205 4.576 4.350 0.035 0.000 0.263 97 E C -0.839 175.756 176.600 -0.009 0.000 1.073 97 E CA -0.060 56.268 56.400 -0.120 0.000 0.894 97 E CB 0.761 30.421 29.700 -0.068 0.000 1.008 97 E HN 0.747 nan 8.360 nan 0.000 0.420 98 Y N -0.164 120.085 120.300 -0.086 0.000 2.379 98 Y HA 0.316 4.885 4.550 0.032 0.000 0.337 98 Y C -2.184 173.770 175.900 0.090 0.000 1.238 98 Y CA -2.492 55.571 58.100 -0.061 0.000 1.405 98 Y CB -0.554 37.751 38.460 -0.259 0.000 1.310 98 Y HN 0.203 nan 8.280 nan 0.000 0.569 99 P HA 0.073 nan 4.420 nan 0.000 0.279 99 P C 0.287 177.763 177.300 0.294 0.000 1.239 99 P CA -0.362 62.943 63.100 0.342 0.000 0.789 99 P CB 1.290 33.228 31.700 0.396 0.000 0.933 100 M N 1.325 121.076 119.600 0.251 0.000 2.213 100 M HA -0.014 4.487 4.480 0.035 0.000 0.263 100 M C 0.513 176.932 176.300 0.198 0.000 1.062 100 M CA 1.440 56.859 55.300 0.199 0.000 1.105 100 M CB -1.038 31.606 32.600 0.074 0.000 1.385 100 M HN 0.381 nan 8.290 nan 0.000 0.417 101 T N -2.301 112.344 114.554 0.152 0.000 2.787 101 T HA 0.561 4.932 4.350 0.035 0.000 0.297 101 T C -0.163 174.476 174.700 -0.103 0.000 1.221 101 T CA -1.022 61.105 62.100 0.044 0.000 1.006 101 T CB 1.384 70.281 68.868 0.049 0.000 1.328 101 T HN 0.251 nan 8.240 nan 0.000 0.509 102 L N 1.595 122.636 121.223 -0.303 0.000 2.872 102 L HA 0.474 4.835 4.340 0.035 0.000 0.245 102 L C 0.470 176.930 176.870 -0.683 0.000 1.211 102 L CA -0.335 53.998 54.840 -0.846 0.000 1.013 102 L CB 0.018 41.682 42.059 -0.659 0.000 1.326 102 L HN 0.909 nan 8.230 nan 0.000 0.525 103 S N -2.016 113.561 115.700 -0.206 0.000 2.535 103 S HA 0.296 4.787 4.470 0.035 0.000 0.272 103 S C 0.073 174.750 174.600 0.128 0.000 1.149 103 S CA -0.757 57.449 58.200 0.009 0.000 0.888 103 S CB 1.938 65.126 63.200 -0.020 0.000 1.110 103 S HN -0.031 nan 8.310 nan 0.000 0.463 104 L N 2.919 124.246 121.223 0.173 0.000 2.017 104 L HA 0.171 4.532 4.340 0.035 0.000 0.208 104 L C 2.692 179.638 176.870 0.128 0.000 1.073 104 L CA 2.823 57.759 54.840 0.160 0.000 0.745 104 L CB -1.443 40.693 42.059 0.128 0.000 0.894 104 L HN 1.034 nan 8.230 nan 0.000 0.432 105 A N -0.509 122.367 122.820 0.093 0.000 1.908 105 A HA -0.163 4.178 4.320 0.035 0.000 0.218 105 A C 2.455 180.090 177.584 0.084 0.000 1.181 105 A CA 2.090 54.174 52.037 0.079 0.000 0.627 105 A CB -1.226 17.807 19.000 0.054 0.000 0.818 105 A HN 0.604 nan 8.150 nan 0.000 0.445 106 A N -0.187 122.676 122.820 0.072 0.000 1.902 106 A HA 0.142 4.483 4.320 0.035 0.000 0.217 106 A C 2.525 180.168 177.584 0.097 0.000 1.181 106 A CA 2.178 54.254 52.037 0.064 0.000 0.623 106 A CB -1.065 17.955 19.000 0.034 0.000 0.818 106 A HN 1.109 nan 8.150 nan 0.000 0.443 107 A N -0.667 122.237 122.820 0.141 0.000 1.908 107 A HA -0.246 4.095 4.320 0.035 0.000 0.218 107 A C 2.124 179.898 177.584 0.317 0.000 1.181 107 A CA 1.797 53.965 52.037 0.218 0.000 0.627 107 A CB -0.643 18.532 19.000 0.292 0.000 0.818 107 A HN 0.660 nan 8.150 nan 0.000 0.445 108 Q N -0.921 119.031 119.800 0.252 0.000 2.061 108 Q HA -0.217 4.144 4.340 0.035 0.000 0.204 108 Q C 2.213 178.337 176.000 0.207 0.000 0.984 108 Q CA 1.598 57.541 55.803 0.233 0.000 0.846 108 Q CB -0.210 28.612 28.738 0.139 0.000 0.902 108 Q HN 0.807 nan 8.270 nan 0.000 0.421 109 E N 0.754 121.040 120.200 0.143 0.000 2.051 109 E HA -0.201 4.170 4.350 0.035 0.000 0.192 109 E C 1.995 178.661 176.600 0.110 0.000 0.991 109 E CA 0.916 57.380 56.400 0.106 0.000 0.799 109 E CB -0.025 29.718 29.700 0.071 0.000 0.748 109 E HN 0.342 nan 8.360 nan 0.000 0.449 110 L N -0.749 120.530 121.223 0.093 0.000 2.093 110 L HA -0.156 4.205 4.340 0.035 0.000 0.208 110 L C 2.371 179.260 176.870 0.033 0.000 1.085 110 L CA 1.097 55.953 54.840 0.027 0.000 0.755 110 L CB -0.470 41.561 42.059 -0.046 0.000 0.904 110 L HN 0.268 nan 8.230 nan 0.000 0.435 111 W N 0.511 121.850 121.300 0.064 0.000 2.355 111 W HA -0.211 4.470 4.660 0.034 0.000 0.309 111 W C 2.658 179.211 176.519 0.057 0.000 1.206 111 W CA 1.348 58.732 57.345 0.064 0.000 1.284 111 W CB -0.154 29.341 29.460 0.059 0.000 1.145 111 W HN 0.131 nan 8.180 nan 0.000 0.502 112 E N 0.193 120.569 120.200 0.293 0.000 2.118 112 E HA -0.269 4.101 4.350 0.035 0.000 0.195 112 E C 2.051 178.729 176.600 0.131 0.000 0.992 112 E CA 1.419 57.927 56.400 0.180 0.000 0.804 112 E CB -0.291 29.489 29.700 0.134 0.000 0.741 112 E HN 0.172 nan 8.360 nan 0.000 0.458 113 L N 0.350 121.638 121.223 0.109 0.000 2.027 113 L HA -0.059 4.301 4.340 0.035 0.000 0.206 113 L C 2.214 179.128 176.870 0.074 0.000 1.074 113 L CA 2.028 56.912 54.840 0.074 0.000 0.745 113 L CB -0.642 41.448 42.059 0.052 0.000 0.898 113 L HN 0.126 nan 8.230 nan 0.000 0.433 114 A N -0.659 122.209 122.820 0.080 0.000 1.873 114 A HA -0.321 4.020 4.320 0.035 0.000 0.218 114 A C 2.310 179.963 177.584 0.115 0.000 1.193 114 A CA 2.071 54.157 52.037 0.083 0.000 0.629 114 A CB -0.924 18.114 19.000 0.064 0.000 0.826 114 A HN 0.622 nan 8.150 nan 0.000 0.447 115 E N -0.744 119.549 120.200 0.155 0.000 2.070 115 E HA -0.317 4.054 4.350 0.035 0.000 0.197 115 E C 2.274 178.933 176.600 0.099 0.000 1.004 115 E CA 1.716 58.202 56.400 0.143 0.000 0.805 115 E CB -0.183 29.611 29.700 0.156 0.000 0.744 115 E HN 0.782 nan 8.360 nan 0.000 0.451 116 Q N 0.013 119.864 119.800 0.085 0.000 2.046 116 Q HA -0.153 4.207 4.340 0.035 0.000 0.200 116 Q C 1.780 177.811 176.000 0.053 0.000 0.975 116 Q CA 1.150 56.991 55.803 0.063 0.000 0.836 116 Q CB 0.124 28.896 28.738 0.056 0.000 0.896 116 Q HN 0.012 nan 8.270 nan 0.000 0.428 117 K N -0.538 119.892 120.400 0.050 0.000 2.504 117 K HA 0.007 4.348 4.320 0.035 0.000 0.195 117 K C 0.830 177.451 176.600 0.035 0.000 1.036 117 K CA 0.842 57.150 56.287 0.034 0.000 0.984 117 K CB 0.216 32.729 32.500 0.021 0.000 0.788 117 K HN 0.512 nan 8.250 nan 0.000 0.488 118 G N 2.118 110.953 108.800 0.059 0.000 2.160 118 G HA2 -0.225 3.756 3.960 0.035 0.000 0.244 118 G HA3 -0.225 3.756 3.960 0.035 0.000 0.244 118 G C -0.089 174.870 174.900 0.098 0.000 1.022 118 G CA 0.265 45.410 45.100 0.075 0.000 0.741 118 G HN 0.135 nan 8.290 nan 0.000 0.508 119 K N -0.589 119.869 120.400 0.097 0.000 2.306 119 K HA 0.716 5.056 4.320 0.035 0.000 0.236 119 K C 0.180 176.929 176.600 0.249 0.000 1.013 119 K CA -0.918 55.465 56.287 0.160 0.000 0.857 119 K CB 2.162 34.641 32.500 -0.034 0.000 1.214 119 K HN 0.098 nan 8.250 nan 0.000 0.449 120 V N 2.235 122.389 119.914 0.400 0.000 2.465 120 V HA 0.221 4.362 4.120 0.035 0.000 0.279 120 V C -0.263 175.952 176.094 0.203 0.000 1.045 120 V CA -0.776 61.647 62.300 0.205 0.000 0.938 120 V CB 0.972 32.782 31.823 -0.021 0.000 0.986 120 V HN 0.468 nan 8.190 nan 0.000 0.467 121 L N 5.264 126.534 121.223 0.079 0.000 2.341 121 L HA 0.690 5.051 4.340 0.035 0.000 0.278 121 L C -0.813 176.018 176.870 -0.065 0.000 1.005 121 L CA -0.246 54.533 54.840 -0.101 0.000 0.818 121 L CB 1.552 43.325 42.059 -0.476 0.000 1.259 121 L HN 0.830 nan 8.230 nan 0.000 0.418 122 H N 2.415 121.433 119.070 -0.087 0.000 2.934 122 H HA 0.398 4.974 4.556 0.033 0.000 0.340 122 H C -1.454 173.842 175.328 -0.054 0.000 1.008 122 H CA -0.481 55.586 56.048 0.033 0.000 1.317 122 H CB 1.295 31.211 29.762 0.257 0.000 1.670 122 H HN 0.744 nan 8.280 nan 0.000 0.516 123 E N 4.396 124.377 120.200 -0.365 0.000 2.130 123 E HA 0.057 4.428 4.350 0.035 0.000 0.284 123 E C -0.367 175.920 176.600 -0.522 0.000 1.018 123 E CA -0.751 55.478 56.400 -0.286 0.000 0.817 123 E CB 0.756 30.452 29.700 -0.007 0.000 1.078 123 E HN 0.635 nan 8.360 nan 0.000 0.396 124 E N 4.747 124.710 120.200 -0.394 0.000 2.384 124 E HA -0.083 4.288 4.350 0.035 0.000 0.266 124 E C -0.961 175.440 176.600 -0.333 0.000 1.012 124 E CA 0.268 56.508 56.400 -0.267 0.000 0.901 124 E CB 0.531 30.150 29.700 -0.136 0.000 0.967 124 E HN 0.651 nan 8.360 nan 0.000 0.435 125 H N 4.721 123.744 119.070 -0.079 0.000 2.511 125 H HA 0.105 4.681 4.556 0.034 0.000 0.228 125 H C 1.042 176.295 175.328 -0.125 0.000 1.424 125 H CA 0.086 56.078 56.048 -0.094 0.000 1.321 125 H CB 0.567 30.233 29.762 -0.160 0.000 1.720 125 H HN 0.432 nan 8.280 nan 0.000 0.512 126 V N -0.384 119.478 119.914 -0.087 0.000 2.828 126 V HA -0.210 3.930 4.120 0.035 0.000 0.260 126 V C 2.175 178.241 176.094 -0.046 0.000 1.101 126 V CA 1.994 64.193 62.300 -0.167 0.000 1.123 126 V CB -0.118 31.419 31.823 -0.477 0.000 0.704 126 V HN 0.501 nan 8.190 nan 0.000 0.493 127 E N 1.440 121.643 120.200 0.005 0.000 2.150 127 E HA -0.205 4.166 4.350 0.035 0.000 0.193 127 E C 1.988 178.636 176.600 0.079 0.000 0.985 127 E CA 1.679 58.151 56.400 0.119 0.000 0.814 127 E CB -0.629 29.087 29.700 0.026 0.000 0.752 127 E HN 0.661 nan 8.360 nan 0.000 0.466 128 L N 0.372 121.474 121.223 -0.201 0.000 2.551 128 L HA 0.036 4.397 4.340 0.035 0.000 0.228 128 L C 1.953 178.715 176.870 -0.181 0.000 1.153 128 L CA 0.412 54.928 54.840 -0.540 0.000 0.851 128 L CB -0.163 41.633 42.059 -0.437 0.000 0.959 128 L HN 0.096 nan 8.230 nan 0.000 0.451 129 L N -1.157 120.046 121.223 -0.034 0.000 2.728 129 L HA 0.218 4.579 4.340 0.035 0.000 0.238 129 L C 0.571 177.495 176.870 0.092 0.000 1.143 129 L CA -0.268 54.595 54.840 0.038 0.000 0.937 129 L CB 0.232 42.298 42.059 0.012 0.000 1.225 129 L HN 0.200 nan 8.230 nan 0.000 0.507 130 M N -0.318 119.370 119.600 0.146 0.000 2.247 130 M HA 0.107 4.608 4.480 0.035 0.000 0.326 130 M C 1.275 177.690 176.300 0.191 0.000 1.134 130 M CA -0.211 55.205 55.300 0.192 0.000 1.136 130 M CB 1.052 33.833 32.600 0.301 0.000 1.454 130 M HN -0.030 nan 8.290 nan 0.000 0.467 131 E N 0.942 121.237 120.200 0.160 0.000 2.051 131 E HA -0.199 4.172 4.350 0.035 0.000 0.192 131 E C 1.586 178.269 176.600 0.139 0.000 0.991 131 E CA 1.539 58.016 56.400 0.128 0.000 0.799 131 E CB -0.222 29.539 29.700 0.100 0.000 0.748 131 E HN 0.709 nan 8.360 nan 0.000 0.449 132 E N -0.234 120.069 120.200 0.172 0.000 2.147 132 E HA -0.204 4.167 4.350 0.035 0.000 0.199 132 E C 1.770 178.405 176.600 0.058 0.000 1.005 132 E CA 1.128 57.628 56.400 0.167 0.000 0.810 132 E CB -0.186 29.725 29.700 0.351 0.000 0.736 132 E HN 0.164 nan 8.360 nan 0.000 0.460 133 F N 0.003 119.850 119.950 -0.171 0.000 2.270 133 F HA 0.095 4.641 4.527 0.031 0.000 0.295 133 F C 1.959 177.614 175.800 -0.242 0.000 1.087 133 F CA 0.959 58.667 58.000 -0.486 0.000 1.365 133 F CB -0.290 38.331 39.000 -0.632 0.000 1.056 133 F HN 0.030 nan 8.300 nan 0.000 0.506 134 A N 0.475 123.289 122.820 -0.009 0.000 1.892 134 A HA -0.292 4.048 4.320 0.035 0.000 0.218 134 A C 2.165 179.671 177.584 -0.129 0.000 1.188 134 A CA 2.042 54.048 52.037 -0.051 0.000 0.631 134 A CB -1.699 17.326 19.000 0.042 0.000 0.822 134 A HN 0.575 nan 8.150 nan 0.000 0.447 135 F N 0.233 120.071 119.950 -0.187 0.000 2.102 135 F HA -0.112 4.437 4.527 0.035 0.000 0.298 135 F C 1.929 177.585 175.800 -0.240 0.000 1.105 135 F CA 1.806 59.709 58.000 -0.162 0.000 1.239 135 F CB -0.241 38.706 39.000 -0.087 0.000 0.991 135 F HN 0.141 nan 8.300 nan 0.000 0.474 136 L N 0.449 121.599 121.223 -0.121 0.000 2.083 136 L HA -0.241 4.120 4.340 0.035 0.000 0.209 136 L C 2.568 179.108 176.870 -0.550 0.000 1.083 136 L CA 1.623 56.293 54.840 -0.283 0.000 0.752 136 L CB -0.677 41.208 42.059 -0.290 0.000 0.899 136 L HN 0.154 nan 8.230 nan 0.000 0.433 137 K N 0.295 120.239 120.400 -0.759 0.000 2.063 137 K HA -0.225 4.115 4.320 0.035 0.000 0.208 137 K C 2.094 178.437 176.600 -0.428 0.000 1.048 137 K CA 1.556 57.453 56.287 -0.649 0.000 0.928 137 K CB 0.088 32.233 32.500 -0.592 0.000 0.713 137 K HN 0.225 nan 8.250 nan 0.000 0.442 138 K N -0.066 120.085 120.400 -0.415 0.000 2.167 138 K HA -0.076 4.265 4.320 0.035 0.000 0.203 138 K C 2.050 178.403 176.600 -0.412 0.000 1.052 138 K CA 0.722 56.790 56.287 -0.365 0.000 0.956 138 K CB 0.112 32.412 32.500 -0.333 0.000 0.735 138 K HN 0.124 nan 8.250 nan 0.000 0.451 139 E N 0.754 120.630 120.200 -0.539 0.000 2.072 139 E HA -0.101 4.270 4.350 0.035 0.000 0.190 139 E C 2.023 178.409 176.600 -0.356 0.000 0.982 139 E CA 0.783 56.895 56.400 -0.479 0.000 0.803 139 E CB 0.097 29.479 29.700 -0.531 0.000 0.755 139 E HN -0.013 nan 8.360 nan 0.000 0.453 140 V N 0.905 120.643 119.914 -0.293 0.000 2.594 140 V HA -0.195 3.945 4.120 0.035 0.000 0.253 140 V C 2.525 178.481 176.094 -0.230 0.000 1.069 140 V CA 0.915 63.078 62.300 -0.229 0.000 1.082 140 V CB -0.279 31.421 31.823 -0.205 0.000 0.680 140 V HN 0.092 nan 8.190 nan 0.000 0.469 141 V N 1.049 120.819 119.914 -0.239 0.000 2.250 141 V HA -0.319 3.822 4.120 0.035 0.000 0.253 141 V C 2.292 178.293 176.094 -0.154 0.000 1.065 141 V CA 2.574 64.762 62.300 -0.185 0.000 1.039 141 V CB -0.846 30.867 31.823 -0.183 0.000 0.647 141 V HN 0.622 nan 8.190 nan 0.000 0.446 142 G N -1.350 107.339 108.800 -0.185 0.000 3.026 142 G HA2 0.065 4.046 3.960 0.035 0.000 0.208 142 G HA3 0.065 4.046 3.960 0.035 0.000 0.208 142 G C 0.532 175.347 174.900 -0.142 0.000 1.169 142 G CA -0.065 44.945 45.100 -0.150 0.000 0.788 142 G HN 0.479 nan 8.290 nan 0.000 0.533 143 K N -0.712 119.594 120.400 -0.157 0.000 2.350 143 K HA 0.583 4.924 4.320 0.035 0.000 0.241 143 K C -0.989 175.658 176.600 0.079 0.000 0.994 143 K CA -0.180 56.021 56.287 -0.143 0.000 0.839 143 K CB 1.764 33.898 32.500 -0.611 0.000 1.244 143 K HN -0.028 nan 8.250 nan 0.000 0.443 144 D N 1.945 122.453 120.400 0.181 0.000 2.462 144 D HA 0.283 4.943 4.640 0.035 0.000 0.245 144 D C -0.930 175.537 176.300 0.279 0.000 1.122 144 D CA -0.693 53.422 54.000 0.192 0.000 0.864 144 D CB 0.771 41.628 40.800 0.096 0.000 1.098 144 D HN 0.365 nan 8.370 nan 0.000 0.541 145 L N 2.481 123.815 121.223 0.185 0.000 2.433 145 L HA 0.549 4.909 4.340 0.035 0.000 0.275 145 L C 1.748 178.512 176.870 -0.177 0.000 1.128 145 L CA 0.264 55.011 54.840 -0.155 0.000 0.875 145 L CB 0.326 42.074 42.059 -0.520 0.000 1.171 145 L HN 0.636 nan 8.230 nan 0.000 0.463 146 L N 4.089 125.221 121.223 -0.152 0.000 1.982 146 L HA 0.351 4.711 4.340 0.035 0.000 0.206 146 L C 1.397 178.176 176.870 -0.152 0.000 1.078 146 L CA 2.135 56.919 54.840 -0.095 0.000 0.749 146 L CB -1.990 40.059 42.059 -0.018 0.000 0.894 146 L HN 0.782 nan 8.230 nan 0.000 0.436 147 K N -1.797 118.494 120.400 -0.182 0.000 2.466 147 K HA 0.818 5.159 4.320 0.035 0.000 0.260 147 K C -0.108 176.367 176.600 -0.209 0.000 1.011 147 K CA -0.204 55.964 56.287 -0.198 0.000 0.871 147 K CB 1.262 33.652 32.500 -0.184 0.000 1.404 147 K HN 2.094 nan 8.250 nan 0.000 0.450 148 G N -0.144 108.577 108.800 -0.132 0.000 2.632 148 G HA2 0.626 4.606 3.960 0.035 0.000 0.292 148 G HA3 0.626 4.606 3.960 0.035 0.000 0.292 148 G C -0.980 174.016 174.900 0.161 0.000 1.465 148 G CA 0.336 45.482 45.100 0.077 0.000 0.824 148 G HN 1.739 nan 8.290 nan 0.000 0.509 149 S N -0.790 115.093 115.700 0.305 0.000 2.533 149 S HA 0.753 5.244 4.470 0.035 0.000 0.271 149 S C -1.718 173.038 174.600 0.260 0.000 1.143 149 S CA -0.796 57.542 58.200 0.230 0.000 0.891 149 S CB 2.011 65.280 63.200 0.114 0.000 1.105 149 S HN 1.822 nan 8.310 nan 0.000 0.468 150 L N 2.669 124.062 121.223 0.284 0.000 2.439 150 L HA 0.832 5.193 4.340 0.035 0.000 0.270 150 L C -1.844 175.206 176.870 0.299 0.000 0.972 150 L CA -0.704 54.300 54.840 0.273 0.000 0.836 150 L CB 1.627 43.874 42.059 0.312 0.000 1.255 150 L HN 0.914 nan 8.230 nan 0.000 0.404 151 L N 5.305 126.655 121.223 0.211 0.000 2.341 151 L HA 0.681 5.041 4.340 0.035 0.000 0.278 151 L C -1.769 175.221 176.870 0.200 0.000 1.005 151 L CA -0.127 54.825 54.840 0.187 0.000 0.818 151 L CB 1.528 43.640 42.059 0.089 0.000 1.259 151 L HN 0.629 nan 8.230 nan 0.000 0.418 152 F N 3.846 123.834 119.950 0.064 0.000 2.518 152 F HA 0.692 5.238 4.527 0.031 0.000 0.323 152 F C -0.151 175.634 175.800 -0.026 0.000 1.129 152 F CA -0.133 57.875 58.000 0.014 0.000 0.920 152 F CB 1.828 40.845 39.000 0.028 0.000 1.160 152 F HN 0.687 nan 8.300 nan 0.000 0.440 153 T N 2.920 117.219 114.554 -0.425 0.000 2.912 153 T HA 0.964 5.335 4.350 0.035 0.000 0.288 153 T C -0.711 173.786 174.700 -0.337 0.000 1.030 153 T CA -0.269 61.675 62.100 -0.260 0.000 1.020 153 T CB 1.783 70.526 68.868 -0.208 0.000 1.056 153 T HN 1.115 nan 8.240 nan 0.000 0.480 154 A N 1.111 123.856 122.820 -0.126 0.000 2.493 154 A HA 0.909 5.250 4.320 0.035 0.000 0.300 154 A C 0.120 177.661 177.584 -0.071 0.000 1.152 154 A CA -0.606 51.392 52.037 -0.065 0.000 0.643 154 A CB 0.535 19.602 19.000 0.112 0.000 1.316 154 A HN 1.412 nan 8.150 nan 0.000 0.469 155 G N -0.478 108.287 108.800 -0.058 0.000 2.580 155 G HA2 0.568 4.548 3.960 0.035 0.000 0.278 155 G HA3 0.568 4.548 3.960 0.035 0.000 0.278 155 G C -2.713 172.137 174.900 -0.084 0.000 1.212 155 G CA -1.297 43.764 45.100 -0.065 0.000 0.939 155 G HN 0.503 nan 8.290 nan 0.000 0.513 156 P HA 0.302 nan 4.420 nan 0.000 0.269 156 P C -0.804 176.433 177.300 -0.105 0.000 1.215 156 P CA -0.308 62.740 63.100 -0.087 0.000 0.780 156 P CB 0.883 32.551 31.700 -0.053 0.000 0.898 157 L N 1.315 122.470 121.223 -0.113 0.000 2.464 157 L HA 0.350 4.711 4.340 0.035 0.000 0.266 157 L C -0.439 176.404 176.870 -0.045 0.000 0.965 157 L CA -0.883 53.865 54.840 -0.152 0.000 0.833 157 L CB 1.889 43.803 42.059 -0.241 0.000 1.296 157 L HN 0.249 nan 8.230 nan 0.000 0.405 158 E N 2.689 122.915 120.200 0.043 0.000 2.159 158 E HA 0.006 4.377 4.350 0.035 0.000 0.272 158 E C 0.829 177.528 176.600 0.164 0.000 1.138 158 E CA 0.520 56.990 56.400 0.116 0.000 0.915 158 E CB 0.577 30.373 29.700 0.159 0.000 1.028 158 E HN 0.643 nan 8.360 nan 0.000 0.423 159 E N 2.540 122.796 120.200 0.093 0.000 2.204 159 E HA -0.208 4.162 4.350 0.035 0.000 0.195 159 E C 1.043 177.696 176.600 0.089 0.000 0.990 159 E CA 0.974 57.433 56.400 0.098 0.000 0.821 159 E CB 0.345 30.087 29.700 0.071 0.000 0.750 159 E HN 0.507 nan 8.360 nan 0.000 0.477 160 E N -0.115 120.125 120.200 0.067 0.000 2.265 160 E HA -0.167 4.204 4.350 0.035 0.000 0.196 160 E C 1.832 178.432 176.600 -0.000 0.000 0.996 160 E CA 1.488 57.907 56.400 0.032 0.000 0.832 160 E CB -0.266 29.449 29.700 0.025 0.000 0.756 160 E HN 0.509 nan 8.360 nan 0.000 0.491 161 R N -2.122 118.386 120.500 0.013 0.000 2.507 161 R HA 0.249 4.610 4.340 0.035 0.000 0.230 161 R C 1.287 177.400 176.300 -0.312 0.000 0.897 161 R CA 0.179 56.201 56.100 -0.130 0.000 1.006 161 R CB 0.015 30.223 30.300 -0.155 0.000 1.341 161 R HN 0.342 nan 8.270 nan 0.000 0.604 162 F N 1.776 121.698 119.950 -0.048 0.000 2.704 162 F HA 0.406 4.953 4.527 0.034 0.000 0.304 162 F C 1.198 176.986 175.800 -0.021 0.000 1.094 162 F CA 0.714 58.681 58.000 -0.056 0.000 1.275 162 F CB 1.121 40.098 39.000 -0.039 0.000 1.073 162 F HN 0.356 nan 8.300 nan 0.000 0.586 163 G N 0.904 109.789 108.800 0.141 0.000 2.796 163 G HA2 -0.294 3.687 3.960 0.035 0.000 0.571 163 G HA3 -0.294 3.687 3.960 0.035 0.000 0.571 163 G C -0.453 174.581 174.900 0.224 0.000 1.370 163 G CA -0.851 44.330 45.100 0.135 0.000 0.856 163 G HN 0.098 nan 8.290 nan 0.000 0.538 164 F N 1.708 121.754 119.950 0.160 0.000 2.629 164 F HA 0.374 4.922 4.527 0.035 0.000 0.369 164 F C -0.358 175.557 175.800 0.192 0.000 1.125 164 F CA -0.322 57.790 58.000 0.187 0.000 1.330 164 F CB 0.910 40.069 39.000 0.265 0.000 1.071 164 F HN 0.244 nan 8.300 nan 0.000 0.595 165 P HA -0.195 nan 4.420 nan 0.000 0.216 165 P C 1.200 178.397 177.300 -0.172 0.000 1.150 165 P CA 2.528 65.385 63.100 -0.404 0.000 0.837 165 P CB -0.154 31.172 31.700 -0.623 0.000 0.786 166 A N -1.840 120.905 122.820 -0.126 0.000 2.024 166 A HA -0.194 4.146 4.320 0.035 0.000 0.220 166 A C 1.832 179.476 177.584 0.100 0.000 1.164 166 A CA 1.538 53.630 52.037 0.092 0.000 0.643 166 A CB -1.658 17.450 19.000 0.180 0.000 0.806 166 A HN 0.117 nan 8.150 nan 0.000 0.451 167 F N 0.274 120.397 119.950 0.287 0.000 2.220 167 F HA -0.055 4.492 4.527 0.034 0.000 0.290 167 F C 2.934 178.866 175.800 0.219 0.000 1.080 167 F CA 1.387 59.529 58.000 0.237 0.000 1.318 167 F CB -0.453 38.673 39.000 0.211 0.000 1.063 167 F HN 0.305 nan 8.300 nan 0.000 0.498 168 S N -0.526 115.384 115.700 0.349 0.000 2.399 168 S HA -0.051 4.440 4.470 0.035 0.000 0.231 168 S C 1.917 176.657 174.600 0.233 0.000 1.022 168 S CA 1.170 59.523 58.200 0.256 0.000 0.983 168 S CB -0.931 62.352 63.200 0.139 0.000 0.803 168 S HN 0.274 nan 8.310 nan 0.000 0.480 169 G N 0.179 109.090 108.800 0.186 0.000 3.707 169 G HA2 0.434 4.415 3.960 0.035 0.000 0.286 169 G HA3 0.434 4.415 3.960 0.035 0.000 0.286 169 G C 0.690 175.679 174.900 0.147 0.000 1.112 169 G CA -0.394 44.788 45.100 0.137 0.000 0.861 169 G HN 0.488 nan 8.290 nan 0.000 0.534 170 I N 1.248 121.888 120.570 0.117 0.000 2.530 170 I HA -0.238 3.952 4.170 0.035 0.000 0.257 170 I C 2.893 178.841 176.117 -0.282 0.000 1.179 170 I CA 1.397 62.679 61.300 -0.030 0.000 1.440 170 I CB 0.262 38.301 38.000 0.065 0.000 1.087 170 I HN 0.369 nan 8.210 nan 0.000 0.440 171 S N 0.621 116.024 115.700 -0.495 0.000 2.370 171 S HA -0.255 4.236 4.470 0.035 0.000 0.226 171 S C 2.038 176.319 174.600 -0.532 0.000 1.033 171 S CA 0.950 58.785 58.200 -0.608 0.000 1.011 171 S CB -0.452 62.331 63.200 -0.694 0.000 0.852 171 S HN 0.340 nan 8.310 nan 0.000 0.457 172 R N 0.926 121.093 120.500 -0.555 0.000 2.081 172 R HA 0.205 4.565 4.340 0.035 0.000 0.235 172 R C 2.292 178.181 176.300 -0.686 0.000 1.131 172 R CA 1.028 56.741 56.100 -0.645 0.000 0.960 172 R CB -1.172 28.854 30.300 -0.458 0.000 0.856 172 R HN 0.454 nan 8.270 nan 0.000 0.436 173 L N 0.094 120.798 121.223 -0.865 0.000 2.046 173 L HA -0.125 4.236 4.340 0.035 0.000 0.208 173 L C 1.676 178.345 176.870 -0.335 0.000 1.077 173 L CA 1.975 56.343 54.840 -0.787 0.000 0.747 173 L CB -0.838 40.807 42.059 -0.690 0.000 0.896 173 L HN 0.175 nan 8.230 nan 0.000 0.432 174 T N -1.402 112.991 114.554 -0.268 0.000 2.788 174 T HA -0.204 4.167 4.350 0.035 0.000 0.268 174 T C 1.396 176.079 174.700 -0.029 0.000 1.044 174 T CA 1.536 63.528 62.100 -0.181 0.000 1.139 174 T CB -0.414 68.289 68.868 -0.275 0.000 0.867 174 T HN 0.403 nan 8.240 nan 0.000 0.454 175 W N 1.508 122.660 121.300 -0.248 0.000 2.332 175 W HA 0.030 4.707 4.660 0.029 0.000 0.321 175 W C 2.142 178.649 176.519 -0.020 0.000 1.219 175 W CA 0.270 57.581 57.345 -0.056 0.000 1.277 175 W CB -1.302 28.191 29.460 0.056 0.000 1.161 175 W HN 0.210 nan 8.180 nan 0.000 0.476 176 L N -0.597 120.748 121.223 0.203 0.000 2.079 176 L HA -0.262 4.099 4.340 0.035 0.000 0.210 176 L C 2.142 179.072 176.870 0.101 0.000 1.081 176 L CA 1.157 56.099 54.840 0.169 0.000 0.752 176 L CB -1.346 40.773 42.059 0.101 0.000 0.896 176 L HN -0.161 nan 8.230 nan 0.000 0.433 177 V N -1.308 118.627 119.914 0.035 0.000 2.379 177 V HA -0.228 3.913 4.120 0.035 0.000 0.245 177 V C 2.557 178.635 176.094 -0.027 0.000 1.044 177 V CA 1.863 64.179 62.300 0.027 0.000 1.036 177 V CB -0.182 31.668 31.823 0.045 0.000 0.664 177 V HN 0.340 nan 8.190 nan 0.000 0.453 178 S N -0.035 115.641 115.700 -0.041 0.000 2.382 178 S HA -0.111 4.380 4.470 0.035 0.000 0.228 178 S C 1.865 176.401 174.600 -0.106 0.000 1.027 178 S CA 1.517 59.693 58.200 -0.040 0.000 0.991 178 S CB -0.288 62.931 63.200 0.032 0.000 0.823 178 S HN 0.437 nan 8.310 nan 0.000 0.469 179 L N -0.960 120.114 121.223 -0.249 0.000 2.179 179 L HA 0.106 4.467 4.340 0.035 0.000 0.208 179 L C 0.833 177.248 176.870 -0.758 0.000 1.096 179 L CA 0.985 55.406 54.840 -0.699 0.000 0.779 179 L CB -0.027 41.301 42.059 -1.218 0.000 0.922 179 L HN 0.270 nan 8.230 nan 0.000 0.443 180 F N -0.952 118.956 119.950 -0.070 0.000 2.772 180 F HA 0.497 5.045 4.527 0.036 0.000 0.316 180 F C 1.119 176.878 175.800 -0.067 0.000 1.114 180 F CA -0.129 57.822 58.000 -0.081 0.000 1.191 180 F CB -0.060 38.873 39.000 -0.111 0.000 1.065 180 F HN 0.006 nan 8.300 nan 0.000 0.534 181 G N 0.789 109.614 108.800 0.042 0.000 2.660 181 G HA2 -0.205 3.776 3.960 0.035 0.000 0.215 181 G HA3 -0.205 3.776 3.960 0.035 0.000 0.215 181 G C -0.419 174.451 174.900 -0.050 0.000 1.345 181 G CA -0.965 44.122 45.100 -0.021 0.000 0.877 181 G HN 0.163 nan 8.290 nan 0.000 0.549 182 E N -0.363 119.747 120.200 -0.150 0.000 2.373 182 E HA 0.486 4.857 4.350 0.035 0.000 0.267 182 E C 0.316 176.900 176.600 -0.028 0.000 1.032 182 E CA -0.024 56.192 56.400 -0.307 0.000 0.889 182 E CB 0.611 29.945 29.700 -0.610 0.000 0.984 182 E HN 0.446 nan 8.360 nan 0.000 0.425 183 L N 1.406 122.758 121.223 0.214 0.000 2.319 183 L HA 0.480 4.840 4.340 0.035 0.000 0.267 183 L C -0.169 176.812 176.870 0.185 0.000 1.011 183 L CA -0.839 54.109 54.840 0.179 0.000 0.818 183 L CB 1.928 44.085 42.059 0.164 0.000 1.316 183 L HN 0.525 nan 8.230 nan 0.000 0.432 184 S N 1.004 116.764 115.700 0.101 0.000 2.566 184 S HA 0.673 5.164 4.470 0.035 0.000 0.298 184 S C -0.922 173.711 174.600 0.056 0.000 1.083 184 S CA -0.800 57.445 58.200 0.076 0.000 0.978 184 S CB 2.339 65.574 63.200 0.057 0.000 1.073 184 S HN 0.393 nan 8.310 nan 0.000 0.491 185 L N 2.669 123.918 121.223 0.044 0.000 2.290 185 L HA 0.525 4.886 4.340 0.035 0.000 0.284 185 L C 0.696 177.586 176.870 0.033 0.000 1.078 185 L CA 0.011 54.876 54.840 0.042 0.000 0.815 185 L CB 1.469 43.547 42.059 0.031 0.000 1.162 185 L HN 0.774 nan 8.230 nan 0.000 0.435 186 V N 3.369 123.304 119.914 0.035 0.000 2.788 186 V HA 0.412 4.552 4.120 0.035 0.000 0.241 186 V C 0.541 176.648 176.094 0.022 0.000 1.083 186 V CA 1.248 63.563 62.300 0.024 0.000 1.103 186 V CB 0.550 32.385 31.823 0.020 0.000 0.800 186 V HN 0.978 nan 8.190 nan 0.000 0.476 187 S N -0.897 114.820 115.700 0.028 0.000 2.611 187 S HA 0.825 5.316 4.470 0.035 0.000 0.268 187 S C -0.873 173.744 174.600 0.028 0.000 1.156 187 S CA -0.153 58.062 58.200 0.023 0.000 0.817 187 S CB 1.418 64.629 63.200 0.018 0.000 1.122 187 S HN 1.788 nan 8.310 nan 0.000 0.466 188 A N 1.281 124.114 122.820 0.021 0.000 2.500 188 A HA 0.740 5.080 4.320 0.035 0.000 0.288 188 A C -0.310 177.285 177.584 0.018 0.000 1.045 188 A CA -0.129 51.920 52.037 0.019 0.000 0.830 188 A CB 0.778 19.794 19.000 0.027 0.000 1.337 188 A HN 1.869 nan 8.150 nan 0.000 0.400 189 T N -0.235 114.325 114.554 0.009 0.000 2.932 189 T HA 0.822 5.192 4.350 0.035 0.000 0.289 189 T C -0.527 174.179 174.700 0.009 0.000 1.039 189 T CA -0.767 61.341 62.100 0.014 0.000 1.024 189 T CB 1.640 70.514 68.868 0.009 0.000 1.090 189 T HN 1.611 nan 8.240 nan 0.000 0.496 190 L N 0.153 121.391 121.223 0.024 0.000 2.516 190 L HA 0.756 5.117 4.340 0.035 0.000 0.267 190 L C -0.505 176.382 176.870 0.028 0.000 0.957 190 L CA -0.399 54.452 54.840 0.018 0.000 0.860 190 L CB 1.310 43.407 42.059 0.064 0.000 1.265 190 L HN 1.041 nan 8.230 nan 0.000 0.403 191 E N 2.804 123.021 120.200 0.028 0.000 2.197 191 E HA 0.715 5.086 4.350 0.035 0.000 0.281 191 E C -0.426 176.218 176.600 0.073 0.000 0.995 191 E CA 0.160 56.598 56.400 0.062 0.000 0.808 191 E CB 1.496 31.257 29.700 0.101 0.000 1.093 191 E HN 0.881 nan 8.360 nan 0.000 0.394 192 E N -0.504 119.740 120.200 0.073 0.000 2.277 192 E HA 0.903 5.274 4.350 0.035 0.000 0.266 192 E C -0.099 176.558 176.600 0.096 0.000 0.901 192 E CA -0.430 56.016 56.400 0.076 0.000 0.782 192 E CB 1.648 31.376 29.700 0.047 0.000 1.228 192 E HN 1.541 nan 8.360 nan 0.000 0.424 193 R N 1.017 121.585 120.500 0.114 0.000 2.983 193 R HA 0.577 4.938 4.340 0.035 0.000 0.290 193 R C -0.139 176.207 176.300 0.076 0.000 1.327 193 R CA -0.450 55.699 56.100 0.082 0.000 1.062 193 R CB -0.357 29.979 30.300 0.060 0.000 1.307 193 R HN 0.583 nan 8.270 nan 0.000 0.389 198 Y N 0.668 120.954 120.300 -0.024 0.000 2.587 198 Y HA 0.926 5.497 4.550 0.035 0.000 0.337 198 Y C -0.206 175.672 175.900 -0.037 0.000 1.065 198 Y CA -1.374 56.708 58.100 -0.031 0.000 1.126 198 Y CB 1.978 40.422 38.460 -0.027 0.000 1.279 198 Y HN 0.609 nan 8.280 nan 0.000 0.489 199 M N 5.257 124.451 119.600 -0.676 0.000 2.484 199 M HA 0.286 4.787 4.480 0.035 0.000 0.292 199 M C -2.589 173.394 176.300 -0.528 0.000 1.123 199 M CA -0.443 54.633 55.300 -0.374 0.000 0.910 199 M CB 2.121 34.597 32.600 -0.206 0.000 1.782 199 M HN 0.856 nan 8.290 nan 0.000 0.512 200 K N 4.562 124.828 120.400 -0.223 0.000 2.507 200 K HA 0.560 4.900 4.320 0.035 0.000 0.251 200 K C -1.761 174.755 176.600 -0.140 0.000 0.943 200 K CA -0.458 55.727 56.287 -0.170 0.000 0.794 200 K CB 2.171 34.666 32.500 -0.009 0.000 1.188 200 K HN 0.938 nan 8.250 nan 0.000 0.428 201 M N 3.672 123.144 119.600 -0.213 0.000 2.114 201 M HA 0.296 4.797 4.480 0.035 0.000 0.332 201 M C -1.251 174.906 176.300 -0.239 0.000 1.014 201 M CA -0.228 54.929 55.300 -0.238 0.000 0.956 201 M CB 1.546 33.918 32.600 -0.380 0.000 1.551 201 M HN 0.474 nan 8.290 nan 0.000 0.427 202 T N 4.599 119.069 114.554 -0.140 0.000 2.772 202 T HA 0.555 4.926 4.350 0.035 0.000 0.288 202 T C -0.436 174.223 174.700 -0.069 0.000 0.994 202 T CA -0.529 61.515 62.100 -0.093 0.000 0.951 202 T CB 1.106 69.955 68.868 -0.032 0.000 0.933 202 T HN 0.482 nan 8.240 nan 0.000 0.447 203 V N 2.000 121.883 119.914 -0.052 0.000 2.769 203 V HA 0.551 4.691 4.120 0.035 0.000 0.312 203 V C -0.163 175.992 176.094 0.101 0.000 1.058 203 V CA -0.842 61.479 62.300 0.034 0.000 0.952 203 V CB 1.974 33.844 31.823 0.079 0.000 1.019 203 V HN 0.965 nan 8.190 nan 0.000 0.445 204 C N 4.697 124.051 119.300 0.091 0.000 2.364 204 C HA 0.740 5.221 4.460 0.035 0.000 0.324 204 C C -0.194 174.847 174.990 0.085 0.000 1.234 204 C CA -0.607 58.460 59.018 0.082 0.000 1.417 204 C CB 0.142 27.910 27.740 0.046 0.000 2.101 204 C HN 0.728 nan 8.230 nan 0.000 0.466 205 L N 2.522 123.798 121.223 0.088 0.000 2.301 205 L HA 0.937 5.298 4.340 0.035 0.000 0.264 205 L C 0.175 177.067 176.870 0.035 0.000 1.016 205 L CA -0.369 54.516 54.840 0.074 0.000 0.821 205 L CB 1.361 43.480 42.059 0.099 0.000 1.346 205 L HN 0.707 nan 8.230 nan 0.000 0.429 206 E N -0.154 120.063 120.200 0.028 0.000 2.312 206 E HA 0.640 5.011 4.350 0.035 0.000 0.267 206 E C -0.420 176.183 176.600 0.006 0.000 0.894 206 E CA -0.554 55.847 56.400 0.001 0.000 0.773 206 E CB 1.883 31.584 29.700 0.002 0.000 1.241 206 E HN 0.672 nan 8.360 nan 0.000 0.432 207 T N -2.648 111.892 114.554 -0.023 0.000 2.847 207 T HA 0.545 4.916 4.350 0.035 0.000 0.279 207 T C 1.537 176.232 174.700 -0.007 0.000 0.984 207 T CA 0.535 62.628 62.100 -0.011 0.000 0.988 207 T CB 1.001 69.847 68.868 -0.037 0.000 1.040 207 T HN 0.948 nan 8.240 nan 0.000 0.528 208 E N 0.190 120.387 120.200 -0.004 0.000 2.130 208 E HA -0.075 4.296 4.350 0.035 0.000 0.196 208 E C 2.171 178.764 176.600 -0.011 0.000 0.998 208 E CA 2.153 58.548 56.400 -0.009 0.000 0.806 208 E CB -1.572 28.119 29.700 -0.015 0.000 0.738 208 E HN 0.982 nan 8.360 nan 0.000 0.459 209 K N 0.472 120.864 120.400 -0.014 0.000 2.522 209 K HA 0.146 4.487 4.320 0.035 0.000 0.194 209 K C 1.072 177.658 176.600 -0.023 0.000 1.026 209 K CA 0.685 56.963 56.287 -0.016 0.000 1.119 209 K CB -0.590 31.902 32.500 -0.013 0.000 0.856 209 K HN 0.364 nan 8.250 nan 0.000 0.513 210 K N 0.046 120.432 120.400 -0.024 0.000 3.291 210 K HA -0.109 4.232 4.320 0.035 0.000 0.290 210 K C -0.298 176.278 176.600 -0.039 0.000 1.235 210 K CA 0.962 57.235 56.287 -0.024 0.000 0.848 210 K CB -2.812 29.678 32.500 -0.017 0.000 1.295 210 K HN 0.798 nan 8.250 nan 0.000 0.497 211 S N 0.493 116.155 115.700 -0.063 0.000 2.489 211 S HA 0.660 5.151 4.470 0.035 0.000 0.291 211 S C -2.502 172.033 174.600 -0.109 0.000 1.151 211 S CA -1.472 56.672 58.200 -0.093 0.000 1.082 211 S CB 2.084 65.205 63.200 -0.132 0.000 1.019 211 S HN -0.119 nan 8.310 nan 0.000 0.492 212 P HA 0.436 nan 4.420 nan 0.000 0.281 212 P C -1.129 176.116 177.300 -0.092 0.000 1.252 212 P CA -0.434 62.623 63.100 -0.072 0.000 0.778 212 P CB 0.512 32.179 31.700 -0.055 0.000 0.895 213 L N 1.917 123.112 121.223 -0.047 0.000 2.365 213 L HA 0.516 4.877 4.340 0.035 0.000 0.273 213 L C 0.334 177.248 176.870 0.074 0.000 1.000 213 L CA -0.582 54.252 54.840 -0.011 0.000 0.819 213 L CB 2.148 44.197 42.059 -0.017 0.000 1.284 213 L HN 0.316 nan 8.230 nan 0.000 0.418 214 S N 2.153 117.922 115.700 0.115 0.000 2.472 214 S HA 0.600 5.090 4.470 0.035 0.000 0.303 214 S C -1.731 173.038 174.600 0.282 0.000 1.099 214 S CA -0.412 57.883 58.200 0.158 0.000 1.077 214 S CB 1.025 64.286 63.200 0.101 0.000 1.031 214 S HN 0.465 nan 8.310 nan 0.000 0.487 215 W N 6.757 128.089 121.300 0.054 0.000 2.715 215 W HA 0.674 5.354 4.660 0.034 0.000 0.331 215 W C -2.075 174.467 176.519 0.039 0.000 1.031 215 W CA -1.506 55.875 57.345 0.060 0.000 1.237 215 W CB 0.603 30.094 29.460 0.052 0.000 1.378 215 W HN 0.523 nan 8.180 nan 0.000 0.454 216 I N 5.981 126.633 120.570 0.137 0.000 2.498 216 I HA 0.244 4.434 4.170 0.035 0.000 0.290 216 I C -0.290 175.741 176.117 -0.143 0.000 1.032 216 I CA -1.006 60.219 61.300 -0.125 0.000 1.073 216 I CB 2.193 40.189 38.000 -0.006 0.000 1.251 216 I HN 0.211 nan 8.210 nan 0.000 0.426 217 E N 5.606 125.614 120.200 -0.320 0.000 2.145 217 E HA 0.334 4.705 4.350 0.035 0.000 0.270 217 E C -1.035 175.465 176.600 -0.167 0.000 0.906 217 E CA -0.404 55.896 56.400 -0.167 0.000 0.761 217 E CB 2.717 32.255 29.700 -0.269 0.000 1.116 217 E HN 0.523 nan 8.360 nan 0.000 0.408 218 E N 2.697 122.834 120.200 -0.105 0.000 2.171 218 E HA 0.301 4.671 4.350 0.035 0.000 0.271 218 E C -1.069 175.406 176.600 -0.210 0.000 0.916 218 E CA -0.551 55.731 56.400 -0.196 0.000 0.774 218 E CB 0.992 30.604 29.700 -0.145 0.000 1.128 218 E HN 0.150 nan 8.360 nan 0.000 0.403 219 K N 2.610 122.808 120.400 -0.336 0.000 2.545 219 K HA 0.586 4.926 4.320 0.035 0.000 0.252 219 K C -0.841 175.543 176.600 -0.360 0.000 0.948 219 K CA -0.720 55.407 56.287 -0.267 0.000 0.827 219 K CB 2.074 34.449 32.500 -0.208 0.000 1.128 219 K HN 0.646 nan 8.250 nan 0.000 0.429 220 G N 2.785 111.457 108.800 -0.214 0.000 2.623 220 G HA2 0.480 4.461 3.960 0.035 0.000 0.290 220 G HA3 0.480 4.461 3.960 0.035 0.000 0.290 220 G C -3.231 171.659 174.900 -0.015 0.000 1.437 220 G CA -1.050 43.992 45.100 -0.097 0.000 0.798 220 G HN 0.157 nan 8.290 nan 0.000 0.488 221 P HA 0.372 nan 4.420 nan 0.000 0.274 221 P C 0.996 178.307 177.300 0.019 0.000 1.231 221 P CA 1.353 64.463 63.100 0.017 0.000 0.790 221 P CB 1.150 32.866 31.700 0.026 0.000 0.951 222 G N 0.638 109.440 108.800 0.002 0.000 2.168 222 G HA2 -0.244 3.737 3.960 0.035 0.000 0.263 222 G HA3 -0.244 3.737 3.960 0.035 0.000 0.263 222 G C -0.224 174.669 174.900 -0.010 0.000 0.977 222 G CA -0.144 44.955 45.100 -0.001 0.000 0.659 222 G HN 0.458 nan 8.290 nan 0.000 0.533 223 L N 0.863 122.074 121.223 -0.021 0.000 2.257 223 L HA 0.356 4.716 4.340 0.035 0.000 0.290 223 L C 0.893 177.725 176.870 -0.063 0.000 1.044 223 L CA -0.728 54.087 54.840 -0.041 0.000 0.810 223 L CB 1.414 43.441 42.059 -0.054 0.000 1.193 223 L HN 0.236 nan 8.230 nan 0.000 0.425 224 K N 4.529 124.888 120.400 -0.068 0.000 2.378 224 K HA 0.088 4.429 4.320 0.035 0.000 0.288 224 K C 0.249 176.767 176.600 -0.137 0.000 1.057 224 K CA -0.592 55.647 56.287 -0.080 0.000 0.971 224 K CB 0.565 33.026 32.500 -0.064 0.000 0.975 224 K HN 0.399 nan 8.250 nan 0.000 0.475 225 R N 3.592 124.009 120.500 -0.137 0.000 2.730 225 R HA -0.128 4.232 4.340 0.035 0.000 0.327 225 R C -0.884 175.218 176.300 -0.329 0.000 0.825 225 R CA 0.994 56.957 56.100 -0.229 0.000 1.130 225 R CB -0.253 29.996 30.300 -0.085 0.000 0.883 225 R HN 0.707 nan 8.270 nan 0.000 0.407 226 N N 2.124 120.467 118.700 -0.596 0.000 2.708 226 N HA 0.353 5.114 4.740 0.035 0.000 0.257 226 N C -1.655 173.466 175.510 -0.649 0.000 1.373 226 N CA -0.781 51.984 53.050 -0.476 0.000 0.843 226 N CB 1.887 40.224 38.487 -0.250 0.000 1.503 226 N HN 0.498 nan 8.380 nan 0.000 0.504 227 R N 0.821 121.148 120.500 -0.288 0.000 2.561 227 R HA 0.576 4.936 4.340 0.035 0.000 0.297 227 R C -1.657 174.627 176.300 -0.026 0.000 0.969 227 R CA -0.380 55.665 56.100 -0.092 0.000 0.879 227 R CB 0.998 31.342 30.300 0.074 0.000 1.178 227 R HN 0.415 nan 8.270 nan 0.000 0.445 228 Y N 4.178 124.485 120.300 0.012 0.000 2.442 228 Y HA 0.606 5.177 4.550 0.035 0.000 0.344 228 Y C -0.444 175.471 175.900 0.025 0.000 0.976 228 Y CA -1.240 56.865 58.100 0.008 0.000 1.040 228 Y CB 2.261 40.717 38.460 -0.005 0.000 1.228 228 Y HN 0.669 nan 8.280 nan 0.000 0.451 229 L N 2.375 123.580 121.223 -0.031 0.000 2.493 229 L HA 0.804 5.165 4.340 0.035 0.000 0.265 229 L C -0.944 175.771 176.870 -0.258 0.000 0.954 229 L CA -0.130 54.622 54.840 -0.146 0.000 0.844 229 L CB 2.186 44.150 42.059 -0.157 0.000 1.302 229 L HN 0.626 nan 8.230 nan 0.000 0.405 230 S N 3.953 119.466 115.700 -0.312 0.000 2.720 230 S HA 0.732 5.223 4.470 0.035 0.000 0.278 230 S C -1.634 172.994 174.600 0.047 0.000 1.172 230 S CA -0.355 57.764 58.200 -0.134 0.000 1.019 230 S CB 0.637 63.876 63.200 0.065 0.000 1.049 230 S HN 0.408 nan 8.310 nan 0.000 0.483 231 F N 3.490 123.562 119.950 0.204 0.000 2.495 231 F HA 0.546 5.094 4.527 0.034 0.000 0.327 231 F C 0.108 175.896 175.800 -0.019 0.000 1.103 231 F CA -0.930 57.084 58.000 0.024 0.000 0.949 231 F CB 1.485 40.479 39.000 -0.010 0.000 1.142 231 F HN 0.515 nan 8.300 nan 0.000 0.457 232 H N 2.715 121.606 119.070 -0.299 0.000 2.547 232 H HA 0.625 5.202 4.556 0.034 0.000 0.342 232 H C -1.029 174.015 175.328 -0.473 0.000 1.048 232 H CA -1.006 54.899 56.048 -0.238 0.000 1.204 232 H CB 1.214 30.917 29.762 -0.098 0.000 1.493 232 H HN 0.341 nan 8.280 nan 0.000 0.511 233 F N 0.079 120.099 119.950 0.117 0.000 2.639 233 F HA 0.442 4.989 4.527 0.034 0.000 0.339 233 F C 1.679 177.504 175.800 0.042 0.000 1.071 233 F CA -0.892 57.144 58.000 0.060 0.000 0.994 233 F CB 0.642 39.671 39.000 0.049 0.000 1.341 233 F HN 0.507 nan 8.300 nan 0.000 0.498 234 K N -0.475 120.069 120.400 0.239 0.000 2.209 234 K HA -0.078 4.263 4.320 0.035 0.000 0.204 234 K C 1.555 178.222 176.600 0.112 0.000 1.048 234 K CA 1.932 58.297 56.287 0.129 0.000 0.940 234 K CB -1.411 31.142 32.500 0.088 0.000 0.729 234 K HN 0.666 nan 8.250 nan 0.000 0.451 235 S N -1.910 113.867 115.700 0.129 0.000 2.478 235 S HA 0.444 4.934 4.470 0.035 0.000 0.222 235 S C 1.201 175.846 174.600 0.076 0.000 1.008 235 S CA 0.325 58.566 58.200 0.068 0.000 0.928 235 S CB 0.211 63.417 63.200 0.009 0.000 0.781 235 S HN 1.236 nan 8.310 nan 0.000 0.518 236 G N 0.374 109.257 108.800 0.139 0.000 2.333 236 G HA2 0.434 4.415 3.960 0.035 0.000 0.288 236 G HA3 0.434 4.415 3.960 0.035 0.000 0.288 236 G C -1.398 173.608 174.900 0.177 0.000 1.286 236 G CA -0.312 44.852 45.100 0.106 0.000 0.865 236 G HN 0.734 nan 8.290 nan 0.000 0.506 237 S N -1.420 114.318 115.700 0.063 0.000 2.667 237 S HA 0.830 5.321 4.470 0.035 0.000 0.292 237 S C -1.455 173.205 174.600 0.099 0.000 1.126 237 S CA -0.834 57.355 58.200 -0.018 0.000 0.881 237 S CB 2.236 65.080 63.200 -0.592 0.000 1.132 237 S HN 1.644 nan 8.310 nan 0.000 0.492 238 L N 0.536 121.846 121.223 0.145 0.000 2.415 238 L HA 0.755 5.115 4.340 0.035 0.000 0.268 238 L C 0.478 177.383 176.870 0.058 0.000 0.984 238 L CA 0.126 55.066 54.840 0.167 0.000 0.853 238 L CB 0.677 42.946 42.059 0.350 0.000 1.215 238 L HN 1.049 nan 8.230 nan 0.000 0.419 239 E N 3.716 123.931 120.200 0.025 0.000 2.340 239 E HA 0.255 4.626 4.350 0.035 0.000 0.194 239 E C 0.121 176.710 176.600 -0.019 0.000 0.996 239 E CA 0.752 57.156 56.400 0.008 0.000 0.869 239 E CB -0.138 29.572 29.700 0.016 0.000 0.835 239 E HN 0.764 nan 8.360 nan 0.000 0.493 240 N N -0.922 117.768 118.700 -0.017 0.000 2.284 240 N HA 0.454 5.214 4.740 0.035 0.000 0.289 240 N C -1.294 174.182 175.510 -0.056 0.000 1.179 240 N CA -0.692 52.335 53.050 -0.038 0.000 0.774 240 N CB 2.683 41.147 38.487 -0.039 0.000 1.548 240 N HN 0.056 nan 8.380 nan 0.000 0.473 241 V N 2.589 122.451 119.914 -0.087 0.000 2.530 241 V HA 0.219 4.359 4.120 0.035 0.000 0.282 241 V C -1.663 174.271 176.094 -0.266 0.000 1.048 241 V CA -0.877 61.282 62.300 -0.235 0.000 0.997 241 V CB 0.447 32.172 31.823 -0.163 0.000 0.987 241 V HN 0.600 nan 8.190 nan 0.000 0.477 242 P HA 0.168 nan 4.420 nan 0.000 0.277 242 P C -0.430 176.739 177.300 -0.219 0.000 1.271 242 P CA -0.779 62.173 63.100 -0.245 0.000 0.795 242 P CB 0.337 31.904 31.700 -0.223 0.000 1.101 243 N N 0.227 118.855 118.700 -0.121 0.000 2.434 243 N HA 0.011 4.772 4.740 0.035 0.000 0.268 243 N C -0.195 175.266 175.510 -0.082 0.000 1.256 243 N CA 0.424 53.428 53.050 -0.078 0.000 0.914 243 N CB -0.136 38.327 38.487 -0.041 0.000 1.088 243 N HN 0.097 nan 8.380 nan 0.000 0.478 244 V N 2.756 122.629 119.914 -0.069 0.000 3.111 244 V HA 0.428 4.568 4.120 0.035 0.000 0.343 244 V C 0.577 176.675 176.094 0.008 0.000 1.417 244 V CA 0.648 62.923 62.300 -0.042 0.000 1.142 244 V CB -0.771 31.000 31.823 -0.087 0.000 1.114 244 V HN 1.034 nan 8.190 nan 0.000 0.520 245 G N 0.587 109.392 108.800 0.010 0.000 2.796 245 G HA2 -0.055 3.925 3.960 0.035 0.000 0.571 245 G HA3 -0.055 3.925 3.960 0.035 0.000 0.571 245 G C -0.390 174.534 174.900 0.041 0.000 1.370 245 G CA -0.238 44.878 45.100 0.027 0.000 0.856 245 G HN 1.495 nan 8.290 nan 0.000 0.538 246 V N -1.227 118.715 119.914 0.047 0.000 2.644 246 V HA 0.709 4.849 4.120 0.035 0.000 0.295 246 V C 0.626 176.763 176.094 0.071 0.000 1.053 246 V CA -1.181 61.154 62.300 0.058 0.000 0.987 246 V CB 1.614 33.468 31.823 0.052 0.000 1.006 246 V HN 0.845 nan 8.190 nan 0.000 0.472 247 N N 3.168 121.920 118.700 0.086 0.000 2.454 247 N HA 0.199 4.960 4.740 0.035 0.000 0.254 247 N C -0.409 175.152 175.510 0.086 0.000 1.228 247 N CA 0.320 53.427 53.050 0.095 0.000 0.900 247 N CB 0.340 38.895 38.487 0.113 0.000 1.089 247 N HN 0.736 nan 8.380 nan 0.000 0.449 248 K N 1.994 122.443 120.400 0.080 0.000 2.559 248 K HA 0.260 4.601 4.320 0.035 0.000 0.249 248 K C -0.573 176.069 176.600 0.070 0.000 0.958 248 K CA -0.704 55.626 56.287 0.073 0.000 0.901 248 K CB 0.983 33.520 32.500 0.063 0.000 1.124 248 K HN 0.390 nan 8.250 nan 0.000 0.437 249 N N 2.585 121.333 118.700 0.080 0.000 2.727 249 N HA -0.209 4.551 4.740 0.035 0.000 0.249 249 N C 1.002 176.560 175.510 0.080 0.000 1.048 249 N CA 0.923 54.018 53.050 0.075 0.000 0.714 249 N CB -1.216 37.279 38.487 0.014 0.000 0.959 249 N HN 0.805 nan 8.380 nan 0.000 0.544 250 I N -3.608 117.015 120.570 0.088 0.000 2.194 250 I HA -0.290 3.901 4.170 0.035 0.000 0.246 250 I C 1.877 177.968 176.117 -0.044 0.000 1.093 250 I CA 1.596 62.902 61.300 0.011 0.000 1.355 250 I CB -0.566 37.417 38.000 -0.028 0.000 1.046 250 I HN -0.040 nan 8.210 nan 0.000 0.413 251 F N 0.836 120.801 119.950 0.025 0.000 2.134 251 F HA -0.164 4.380 4.527 0.028 0.000 0.299 251 F C 2.392 178.190 175.800 -0.002 0.000 1.097 251 F CA 1.688 59.692 58.000 0.007 0.000 1.264 251 F CB -0.628 38.370 39.000 -0.003 0.000 1.001 251 F HN 0.104 nan 8.300 nan 0.000 0.479 252 L N 0.724 122.046 121.223 0.166 0.000 2.013 252 L HA -0.248 4.112 4.340 0.035 0.000 0.212 252 L C 2.126 179.025 176.870 0.049 0.000 1.073 252 L CA 1.927 56.797 54.840 0.050 0.000 0.753 252 L CB -0.816 41.179 42.059 -0.107 0.000 0.890 252 L HN 0.026 nan 8.230 nan 0.000 0.432 253 K N -0.857 119.566 120.400 0.039 0.000 2.103 253 K HA -0.223 4.117 4.320 0.035 0.000 0.207 253 K C 1.842 178.481 176.600 0.064 0.000 1.048 253 K CA 1.613 57.927 56.287 0.045 0.000 0.930 253 K CB -0.267 32.255 32.500 0.038 0.000 0.716 253 K HN 0.449 nan 8.250 nan 0.000 0.444 254 D N 0.518 120.947 120.400 0.048 0.000 2.149 254 D HA -0.177 4.484 4.640 0.035 0.000 0.201 254 D C 2.007 178.359 176.300 0.088 0.000 0.972 254 D CA 0.959 55.004 54.000 0.076 0.000 0.835 254 D CB 0.142 40.951 40.800 0.015 0.000 0.966 254 D HN 0.154 nan 8.370 nan 0.000 0.476 255 Q N -0.021 119.823 119.800 0.074 0.000 2.096 255 Q HA -0.270 4.091 4.340 0.035 0.000 0.204 255 Q C 1.902 177.990 176.000 0.147 0.000 0.982 255 Q CA 1.699 57.562 55.803 0.100 0.000 0.850 255 Q CB -0.217 28.616 28.738 0.158 0.000 0.901 255 Q HN 0.258 nan 8.270 nan 0.000 0.422 256 N N 0.029 118.798 118.700 0.115 0.000 2.120 256 N HA -0.160 4.601 4.740 0.035 0.000 0.188 256 N C 1.591 177.160 175.510 0.097 0.000 1.024 256 N CA 1.579 54.686 53.050 0.096 0.000 0.852 256 N CB -0.179 38.356 38.487 0.080 0.000 1.003 256 N HN 0.314 nan 8.380 nan 0.000 0.424 257 I N -0.594 120.062 120.570 0.144 0.000 2.226 257 I HA -0.215 3.975 4.170 0.035 0.000 0.245 257 I C 1.825 178.030 176.117 0.147 0.000 1.100 257 I CA 0.824 62.267 61.300 0.239 0.000 1.374 257 I CB -0.373 37.781 38.000 0.256 0.000 1.057 257 I HN 0.154 nan 8.210 nan 0.000 0.413 258 F N 1.107 120.920 119.950 -0.229 0.000 2.102 258 F HA -0.205 4.342 4.527 0.034 0.000 0.298 258 F C 2.352 178.027 175.800 -0.208 0.000 1.105 258 F CA 1.562 59.318 58.000 -0.407 0.000 1.239 258 F CB -0.434 38.274 39.000 -0.487 0.000 0.991 258 F HN -0.212 nan 8.300 nan 0.000 0.474 259 V N 0.303 120.138 119.914 -0.132 0.000 2.407 259 V HA -0.320 3.820 4.120 0.035 0.000 0.248 259 V C 2.255 178.166 176.094 -0.305 0.000 1.055 259 V CA 2.167 64.318 62.300 -0.248 0.000 1.049 259 V CB -0.815 30.958 31.823 -0.083 0.000 0.662 259 V HN 0.406 nan 8.190 nan 0.000 0.455 260 Q N -0.397 119.279 119.800 -0.208 0.000 2.170 260 Q HA -0.206 4.155 4.340 0.035 0.000 0.203 260 Q C 2.315 178.183 176.000 -0.221 0.000 0.976 260 Q CA 1.368 57.002 55.803 -0.283 0.000 0.858 260 Q CB -0.156 28.344 28.738 -0.398 0.000 0.907 260 Q HN 0.612 nan 8.270 nan 0.000 0.433 261 K N 0.541 120.885 120.400 -0.094 0.000 2.001 261 K HA -0.087 4.253 4.320 0.035 0.000 0.208 261 K C 2.052 178.481 176.600 -0.284 0.000 1.048 261 K CA 0.957 57.201 56.287 -0.072 0.000 0.932 261 K CB -0.152 32.292 32.500 -0.093 0.000 0.715 261 K HN 0.149 nan 8.250 nan 0.000 0.437 262 L N 0.985 121.872 121.223 -0.561 0.000 2.137 262 L HA -0.220 4.141 4.340 0.035 0.000 0.213 262 L C 1.974 178.675 176.870 -0.281 0.000 1.085 262 L CA 1.190 55.649 54.840 -0.635 0.000 0.760 262 L CB -0.398 41.084 42.059 -0.962 0.000 0.893 262 L HN 0.232 nan 8.230 nan 0.000 0.434 263 L N -0.800 120.290 121.223 -0.223 0.000 2.592 263 L HA 0.182 4.543 4.340 0.035 0.000 0.227 263 L C 1.402 178.202 176.870 -0.116 0.000 1.127 263 L CA 0.364 55.124 54.840 -0.134 0.000 0.884 263 L CB -0.263 41.671 42.059 -0.208 0.000 1.065 263 L HN 0.414 nan 8.230 nan 0.000 0.457 264 G N 0.389 109.121 108.800 -0.113 0.000 2.198 264 G HA2 -0.318 3.663 3.960 0.035 0.000 0.260 264 G HA3 -0.318 3.663 3.960 0.035 0.000 0.260 264 G C 0.712 175.555 174.900 -0.096 0.000 1.025 264 G CA 0.334 45.398 45.100 -0.061 0.000 0.769 264 G HN 0.495 nan 8.290 nan 0.000 0.507 265 Q N -1.557 118.113 119.800 -0.218 0.000 2.444 265 Q HA 0.252 4.613 4.340 0.035 0.000 0.206 265 Q C 0.269 176.032 176.000 -0.396 0.000 0.948 265 Q CA 0.361 55.964 55.803 -0.334 0.000 0.946 265 Q CB 0.243 28.700 28.738 -0.468 0.000 1.027 265 Q HN 0.582 nan 8.270 nan 0.000 0.513 266 F N 0.265 120.194 119.950 -0.035 0.000 2.432 266 F HA 0.203 4.750 4.527 0.033 0.000 0.329 266 F C 0.868 176.661 175.800 -0.011 0.000 1.076 266 F CA -1.230 56.760 58.000 -0.018 0.000 1.018 266 F CB 1.146 40.142 39.000 -0.007 0.000 1.201 266 F HN -0.191 nan 8.300 nan 0.000 0.489 267 S N 0.650 116.482 115.700 0.219 0.000 2.624 267 S HA 0.422 4.913 4.470 0.035 0.000 0.263 267 S C 1.029 175.682 174.600 0.088 0.000 1.287 267 S CA -0.028 58.238 58.200 0.109 0.000 0.990 267 S CB 1.167 64.413 63.200 0.076 0.000 0.950 267 S HN 0.777 nan 8.310 nan 0.000 0.561 268 E N 1.393 121.624 120.200 0.053 0.000 2.051 268 E HA -0.081 4.290 4.350 0.035 0.000 0.192 268 E C 2.425 179.031 176.600 0.010 0.000 0.991 268 E CA 2.305 58.724 56.400 0.032 0.000 0.799 268 E CB -1.986 27.727 29.700 0.022 0.000 0.748 268 E HN 1.026 nan 8.360 nan 0.000 0.449 269 K N 0.899 121.305 120.400 0.009 0.000 2.077 269 K HA -0.308 4.033 4.320 0.035 0.000 0.213 269 K C 2.181 178.768 176.600 -0.021 0.000 1.051 269 K CA 2.147 58.429 56.287 -0.008 0.000 0.929 269 K CB -0.978 31.521 32.500 -0.002 0.000 0.715 269 K HN 0.728 nan 8.250 nan 0.000 0.451 270 E N -0.007 120.191 120.200 -0.004 0.000 2.028 270 E HA -0.014 4.357 4.350 0.035 0.000 0.191 270 E C 2.289 178.839 176.600 -0.083 0.000 0.988 270 E CA 1.126 57.504 56.400 -0.037 0.000 0.799 270 E CB -0.209 29.494 29.700 0.005 0.000 0.755 270 E HN 0.454 nan 8.360 nan 0.000 0.447 271 L N 0.752 121.947 121.223 -0.046 0.000 2.042 271 L HA -0.250 4.111 4.340 0.035 0.000 0.210 271 L C 2.549 179.361 176.870 -0.097 0.000 1.076 271 L CA 1.127 55.937 54.840 -0.050 0.000 0.749 271 L CB -0.489 41.588 42.059 0.029 0.000 0.893 271 L HN 0.178 nan 8.230 nan 0.000 0.432 272 A N -0.071 122.696 122.820 -0.089 0.000 1.858 272 A HA -0.201 4.140 4.320 0.035 0.000 0.216 272 A C 2.560 180.058 177.584 -0.143 0.000 1.190 272 A CA 1.792 53.754 52.037 -0.125 0.000 0.617 272 A CB -0.882 18.066 19.000 -0.087 0.000 0.827 272 A HN 0.401 nan 8.150 nan 0.000 0.443 273 A N -0.505 122.247 122.820 -0.113 0.000 1.917 273 A HA -0.265 4.075 4.320 0.035 0.000 0.219 273 A C 2.063 179.566 177.584 -0.136 0.000 1.182 273 A CA 2.067 54.035 52.037 -0.115 0.000 0.633 273 A CB -0.609 18.334 19.000 -0.096 0.000 0.819 273 A HN 0.693 nan 8.150 nan 0.000 0.448 274 E N -0.502 119.612 120.200 -0.144 0.000 2.047 274 E HA -0.184 4.187 4.350 0.035 0.000 0.191 274 E C 2.301 178.801 176.600 -0.167 0.000 0.987 274 E CA 1.560 57.878 56.400 -0.137 0.000 0.799 274 E CB -0.077 29.556 29.700 -0.112 0.000 0.752 274 E HN 0.463 nan 8.360 nan 0.000 0.449 275 K N 1.195 121.419 120.400 -0.294 0.000 2.044 275 K HA -0.230 4.111 4.320 0.035 0.000 0.210 275 K C 2.035 178.423 176.600 -0.353 0.000 1.049 275 K CA 2.062 58.004 56.287 -0.575 0.000 0.927 275 K CB -0.425 31.562 32.500 -0.856 0.000 0.713 275 K HN 0.227 nan 8.250 nan 0.000 0.443 276 K N -0.056 120.199 120.400 -0.241 0.000 2.032 276 K HA -0.150 4.190 4.320 0.035 0.000 0.209 276 K C 2.639 179.194 176.600 -0.074 0.000 1.048 276 K CA 1.992 58.191 56.287 -0.146 0.000 0.927 276 K CB -0.307 32.118 32.500 -0.126 0.000 0.712 276 K HN 0.331 nan 8.250 nan 0.000 0.441 277 R N 0.678 121.126 120.500 -0.086 0.000 2.073 277 R HA -0.107 4.254 4.340 0.035 0.000 0.234 277 R C 2.273 178.578 176.300 0.007 0.000 1.134 277 R CA 1.648 57.723 56.100 -0.042 0.000 0.952 277 R CB -0.297 29.943 30.300 -0.100 0.000 0.850 277 R HN 0.243 nan 8.270 nan 0.000 0.433 278 I N 1.036 121.600 120.570 -0.009 0.000 2.163 278 I HA -0.330 3.861 4.170 0.035 0.000 0.243 278 I C 2.254 178.440 176.117 0.114 0.000 1.085 278 I CA 1.308 62.658 61.300 0.083 0.000 1.347 278 I CB -0.206 37.922 38.000 0.213 0.000 1.044 278 I HN 0.268 nan 8.210 nan 0.000 0.408 279 L N -0.388 120.879 121.223 0.073 0.000 2.083 279 L HA -0.261 4.099 4.340 0.035 0.000 0.209 279 L C 2.696 179.612 176.870 0.077 0.000 1.083 279 L CA 1.435 56.326 54.840 0.084 0.000 0.752 279 L CB -1.023 41.047 42.059 0.019 0.000 0.899 279 L HN 0.342 nan 8.230 nan 0.000 0.433 280 H N -0.226 118.835 119.070 -0.015 0.000 2.353 280 H HA -0.214 4.363 4.556 0.034 0.000 0.298 280 H C 2.293 177.616 175.328 -0.009 0.000 1.103 280 H CA 2.264 58.301 56.048 -0.018 0.000 1.293 280 H CB -0.229 29.508 29.762 -0.040 0.000 1.372 280 H HN 0.323 nan 8.280 nan 0.000 0.501 281 C N -0.232 119.011 119.300 -0.096 0.000 2.489 281 C HA -0.020 4.461 4.460 0.035 0.000 0.279 281 C C 2.996 177.924 174.990 -0.104 0.000 1.266 281 C CA 0.706 59.639 59.018 -0.142 0.000 1.707 281 C CB -1.156 26.553 27.740 -0.052 0.000 2.059 281 C HN 0.543 nan 8.230 nan 0.000 0.481 282 L N 1.318 122.554 121.223 0.023 0.000 2.013 282 L HA -0.146 4.215 4.340 0.035 0.000 0.212 282 L C 2.825 179.717 176.870 0.036 0.000 1.073 282 L CA 1.954 56.863 54.840 0.114 0.000 0.753 282 L CB -1.215 40.992 42.059 0.247 0.000 0.890 282 L HN 0.542 nan 8.230 nan 0.000 0.432 283 G N -0.215 108.585 108.800 0.000 0.000 2.476 283 G HA2 -0.256 3.724 3.960 0.035 0.000 0.218 283 G HA3 -0.256 3.724 3.960 0.035 0.000 0.218 283 G C 1.619 176.461 174.900 -0.096 0.000 1.164 283 G CA 0.830 45.914 45.100 -0.027 0.000 0.768 283 G HN 0.240 nan 8.290 nan 0.000 0.560 284 L N 0.592 121.699 121.223 -0.194 0.000 2.017 284 L HA -0.111 4.250 4.340 0.035 0.000 0.208 284 L C 3.486 180.275 176.870 -0.135 0.000 1.073 284 L CA 1.092 55.833 54.840 -0.165 0.000 0.745 284 L CB -0.520 41.412 42.059 -0.212 0.000 0.894 284 L HN 0.337 nan 8.230 nan 0.000 0.432 285 A N -0.123 122.550 122.820 -0.245 0.000 1.927 285 A HA -0.330 4.010 4.320 0.035 0.000 0.220 285 A C 2.169 179.513 177.584 -0.399 0.000 1.185 285 A CA 2.363 54.104 52.037 -0.493 0.000 0.639 285 A CB -0.608 17.611 19.000 -1.301 0.000 0.820 285 A HN 0.491 nan 8.150 nan 0.000 0.451 286 E N -0.902 119.188 120.200 -0.185 0.000 2.028 286 E HA -0.117 4.254 4.350 0.035 0.000 0.191 286 E C 2.325 178.900 176.600 -0.042 0.000 0.988 286 E CA 1.859 58.282 56.400 0.037 0.000 0.799 286 E CB -0.306 29.481 29.700 0.146 0.000 0.755 286 E HN 0.629 nan 8.360 nan 0.000 0.447 287 E N 0.793 120.966 120.200 -0.044 0.000 2.114 287 E HA -0.239 4.132 4.350 0.035 0.000 0.199 287 E C 1.871 178.441 176.600 -0.049 0.000 1.008 287 E CA 1.820 58.197 56.400 -0.038 0.000 0.810 287 E CB -0.985 28.698 29.700 -0.029 0.000 0.739 287 E HN 0.449 nan 8.360 nan 0.000 0.456 288 I N 0.013 120.551 120.570 -0.053 0.000 2.142 288 I HA -0.286 3.905 4.170 0.035 0.000 0.240 288 I C 3.072 179.119 176.117 -0.117 0.000 1.078 288 I CA 1.876 63.159 61.300 -0.029 0.000 1.343 288 I CB -0.246 37.777 38.000 0.039 0.000 1.046 288 I HN 0.402 nan 8.210 nan 0.000 0.405 289 Q N 1.328 120.946 119.800 -0.304 0.000 2.112 289 Q HA -0.299 4.062 4.340 0.035 0.000 0.206 289 Q C 2.478 178.268 176.000 -0.349 0.000 0.987 289 Q CA 2.876 58.252 55.803 -0.712 0.000 0.858 289 Q CB -0.102 28.151 28.738 -0.809 0.000 0.905 289 Q HN 0.485 nan 8.270 nan 0.000 0.420 290 K N -0.348 119.944 120.400 -0.181 0.000 1.977 290 K HA -0.184 4.157 4.320 0.035 0.000 0.218 290 K C 1.513 178.069 176.600 -0.073 0.000 1.051 290 K CA 1.933 58.161 56.287 -0.099 0.000 0.953 290 K CB -2.218 30.249 32.500 -0.055 0.000 0.727 290 K HN 0.498 nan 8.250 nan 0.000 0.445 291 Y N 0.000 120.269 120.300 -0.052 0.000 2.660 291 Y HA 0.000 4.571 4.550 0.035 0.000 0.201 291 Y CA 0.000 58.087 58.100 -0.022 0.000 1.940 291 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 291 Y HN 0.000 nan 8.280 nan 0.000 0.758