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 2a89_1_A DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSMGMAAGY QLAKQGVKTL LVDAFDPPHT NGSHHGDTRI DATA SEQUENCE IRHAYGEGRE YVPLALRSQE LWYELEKETH HKIFTKTGVL VFGPKGESAF DATA SEQUENCE VAETMEAAKE HSLTVDLLEG DEINKRWPGI TVPENYNAIF EPNSGVLFSE DATA SEQUENCE NCIRAYRELA EARGAKVLTH TRVEDFDISP DSVKIETANG SYTADKLIVS DATA SEQUENCE MGAWNSKLLS KLNLDIPLQP YRQVVGFFES DESKYSNDID FPGFMVEVPN DATA SEQUENCE GIYYGFPSFG GCGLKLGYHT FGQKIDPDTI NREFGVYPED ESNLRAFLEE DATA SEQUENCE YMPGANGELK RGAVCMYTKT LDEHFIIDLH PEHSNVVIAA GFSGHGFKFS DATA SEQUENCE SGVGEVLSQL ALTGKTEHDI SIFSINRPAL KESLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.004 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 2 T N 1.947 116.523 114.554 0.037 0.000 2.864 2 T HA 0.377 4.730 4.350 0.004 0.000 0.310 2 T C -0.487 174.213 174.700 -0.000 0.000 1.040 2 T CA -0.372 61.715 62.100 -0.021 0.000 0.977 2 T CB 0.718 69.565 68.868 -0.036 0.000 0.976 2 T HN 0.458 nan 8.240 nan 0.000 0.459 3 H N 2.285 121.262 119.070 -0.155 0.000 2.547 3 H HA 0.643 5.201 4.556 0.004 0.000 0.362 3 H C -1.066 174.086 175.328 -0.294 0.000 1.181 3 H CA -0.068 55.936 56.048 -0.073 0.000 1.376 3 H CB 0.435 30.165 29.762 -0.053 0.000 1.488 3 H HN 0.463 nan 8.280 nan 0.000 0.583 4 F N 0.845 120.512 119.950 -0.473 0.000 2.613 4 F HA 0.165 4.694 4.527 0.004 0.000 0.314 4 F C 0.898 176.489 175.800 -0.348 0.000 1.075 4 F CA -0.757 57.087 58.000 -0.260 0.000 0.945 4 F CB 1.877 40.779 39.000 -0.163 0.000 1.310 4 F HN 0.555 nan 8.300 nan 0.000 0.467 5 D N 0.249 120.694 120.400 0.075 0.000 2.103 5 D HA 0.049 4.691 4.640 0.004 0.000 0.199 5 D C -0.048 176.262 176.300 0.017 0.000 0.978 5 D CA 1.618 55.644 54.000 0.044 0.000 0.829 5 D CB 0.318 41.154 40.800 0.060 0.000 0.981 5 D HN 0.022 nan 8.370 nan 0.000 0.464 6 V N 0.834 120.764 119.914 0.027 0.000 2.888 6 V HA 0.380 4.502 4.120 0.004 0.000 0.309 6 V C -0.418 175.635 176.094 -0.069 0.000 1.114 6 V CA -0.753 61.536 62.300 -0.018 0.000 0.940 6 V CB 2.946 34.753 31.823 -0.026 0.000 1.021 6 V HN -0.109 nan 8.190 nan 0.000 0.426 7 I N 3.523 124.043 120.570 -0.083 0.000 2.433 7 I HA 0.530 4.703 4.170 0.004 0.000 0.292 7 I C -0.829 175.229 176.117 -0.099 0.000 1.001 7 I CA -0.885 60.329 61.300 -0.143 0.000 1.119 7 I CB 2.184 40.123 38.000 -0.101 0.000 1.289 7 I HN 0.286 nan 8.210 nan 0.000 0.438 8 V N 7.268 127.105 119.914 -0.129 0.000 2.357 8 V HA 0.298 4.420 4.120 0.004 0.000 0.284 8 V C -0.054 176.001 176.094 -0.065 0.000 1.018 8 V CA -0.677 61.574 62.300 -0.082 0.000 0.841 8 V CB 1.769 33.538 31.823 -0.091 0.000 0.991 8 V HN 0.367 nan 8.190 nan 0.000 0.437 9 V N 4.296 124.209 119.914 -0.002 0.000 2.333 9 V HA 0.786 4.909 4.120 0.004 0.000 0.274 9 V C 0.703 176.820 176.094 0.038 0.000 1.028 9 V CA 0.379 62.699 62.300 0.035 0.000 0.851 9 V CB 0.771 32.700 31.823 0.176 0.000 1.000 9 V HN 1.236 nan 8.190 nan 0.000 0.456 10 G N 4.472 113.274 108.800 0.003 0.000 2.721 10 G HA2 0.160 4.123 3.960 0.004 0.000 0.462 10 G HA3 0.160 4.123 3.960 0.004 0.000 0.462 10 G C -0.068 174.850 174.900 0.031 0.000 1.062 10 G CA -0.308 44.815 45.100 0.037 0.000 1.233 10 G HN 1.415 nan 8.290 nan 0.000 0.545 11 A N 1.340 124.172 122.820 0.019 0.000 3.260 11 A HA 0.762 5.085 4.320 0.004 0.000 0.268 11 A C 1.392 178.993 177.584 0.028 0.000 1.491 11 A CA 1.147 53.186 52.037 0.002 0.000 1.181 11 A CB -0.225 18.759 19.000 -0.027 0.000 1.137 11 A HN 1.863 nan 8.150 nan 0.000 0.642 12 G N -0.366 108.466 108.800 0.054 0.000 2.945 12 G HA2 0.351 4.314 3.960 0.004 0.000 0.156 12 G HA3 0.351 4.314 3.960 0.004 0.000 0.156 12 G C 1.217 176.100 174.900 -0.027 0.000 1.375 12 G CA 0.612 45.734 45.100 0.037 0.000 1.039 12 G HN 0.326 nan 8.290 nan 0.000 0.586 13 S N 0.085 115.807 115.700 0.035 0.000 2.368 13 S HA -0.179 4.293 4.470 0.004 0.000 0.226 13 S C 2.450 176.958 174.600 -0.154 0.000 1.044 13 S CA 1.882 60.088 58.200 0.010 0.000 1.062 13 S CB -0.288 62.952 63.200 0.066 0.000 0.931 13 S HN 0.334 nan 8.310 nan 0.000 0.440 14 M N 0.852 120.329 119.600 -0.206 0.000 2.216 14 M HA 0.139 4.622 4.480 0.004 0.000 0.264 14 M C 2.618 178.824 176.300 -0.156 0.000 1.080 14 M CA 1.433 56.582 55.300 -0.252 0.000 1.153 14 M CB -2.215 30.208 32.600 -0.295 0.000 1.356 14 M HN 0.426 nan 8.290 nan 0.000 0.432 15 G N 0.115 108.863 108.800 -0.087 0.000 2.418 15 G HA2 -0.238 3.724 3.960 0.004 0.000 0.217 15 G HA3 -0.238 3.724 3.960 0.004 0.000 0.217 15 G C 1.594 176.440 174.900 -0.089 0.000 1.158 15 G CA 0.986 46.044 45.100 -0.070 0.000 0.771 15 G HN 0.321 nan 8.290 nan 0.000 0.545 16 M N 1.273 120.829 119.600 -0.074 0.000 2.229 16 M HA 0.276 4.758 4.480 0.004 0.000 0.264 16 M C 2.646 178.841 176.300 -0.174 0.000 1.063 16 M CA 1.254 56.519 55.300 -0.060 0.000 1.114 16 M CB -0.338 32.270 32.600 0.013 0.000 1.387 16 M HN 0.234 nan 8.290 nan 0.000 0.420 17 A N -0.469 122.182 122.820 -0.281 0.000 1.902 17 A HA 0.039 4.361 4.320 0.004 0.000 0.217 17 A C 2.331 179.668 177.584 -0.412 0.000 1.181 17 A CA 1.875 53.519 52.037 -0.656 0.000 0.623 17 A CB -1.303 17.414 19.000 -0.472 0.000 0.818 17 A HN 0.564 nan 8.150 nan 0.000 0.443 18 A N -0.439 122.234 122.820 -0.246 0.000 1.902 18 A HA 0.137 4.460 4.320 0.004 0.000 0.217 18 A C 2.422 179.922 177.584 -0.141 0.000 1.181 18 A CA 1.884 53.818 52.037 -0.172 0.000 0.623 18 A CB -1.408 17.514 19.000 -0.129 0.000 0.818 18 A HN 0.733 nan 8.150 nan 0.000 0.443 19 G N -1.485 107.241 108.800 -0.122 0.000 2.442 19 G HA2 -0.296 3.666 3.960 0.004 0.000 0.219 19 G HA3 -0.296 3.666 3.960 0.004 0.000 0.219 19 G C 1.553 176.409 174.900 -0.073 0.000 1.141 19 G CA 1.328 46.375 45.100 -0.089 0.000 0.763 19 G HN 0.672 nan 8.290 nan 0.000 0.554 20 Y N 0.930 121.095 120.300 -0.225 0.000 2.145 20 Y HA -0.135 4.418 4.550 0.004 0.000 0.286 20 Y C 2.966 178.767 175.900 -0.166 0.000 1.145 20 Y CA 2.143 60.126 58.100 -0.195 0.000 1.148 20 Y CB -0.088 38.160 38.460 -0.353 0.000 0.981 20 Y HN 0.139 nan 8.280 nan 0.000 0.507 21 Q N 0.532 120.175 119.800 -0.261 0.000 2.084 21 Q HA -0.162 4.181 4.340 0.004 0.000 0.202 21 Q C 2.436 178.291 176.000 -0.243 0.000 0.978 21 Q CA 1.875 57.504 55.803 -0.291 0.000 0.844 21 Q CB -0.485 28.166 28.738 -0.146 0.000 0.898 21 Q HN 0.584 nan 8.270 nan 0.000 0.426 22 L N -0.025 121.095 121.223 -0.172 0.000 2.027 22 L HA -0.143 4.200 4.340 0.004 0.000 0.206 22 L C 2.522 179.317 176.870 -0.124 0.000 1.074 22 L CA 1.102 55.870 54.840 -0.121 0.000 0.745 22 L CB -0.709 41.298 42.059 -0.087 0.000 0.898 22 L HN 0.115 nan 8.230 nan 0.000 0.433 23 A N 0.070 122.807 122.820 -0.138 0.000 1.940 23 A HA -0.272 4.050 4.320 0.004 0.000 0.219 23 A C 2.345 179.840 177.584 -0.148 0.000 1.176 23 A CA 1.997 53.968 52.037 -0.111 0.000 0.631 23 A CB -0.493 18.458 19.000 -0.082 0.000 0.814 23 A HN 0.325 nan 8.150 nan 0.000 0.446 24 K N -0.523 119.716 120.400 -0.270 0.000 2.360 24 K HA -0.108 4.215 4.320 0.004 0.000 0.201 24 K C 1.568 178.074 176.600 -0.156 0.000 1.046 24 K CA 1.288 57.415 56.287 -0.266 0.000 0.945 24 K CB -0.097 32.121 32.500 -0.470 0.000 0.750 24 K HN 0.635 nan 8.250 nan 0.000 0.464 25 Q N -1.113 118.609 119.800 -0.131 0.000 2.280 25 Q HA 0.125 4.467 4.340 0.004 0.000 0.201 25 Q C 0.425 176.394 176.000 -0.053 0.000 0.890 25 Q CA 0.360 56.114 55.803 -0.081 0.000 0.947 25 Q CB 1.095 29.789 28.738 -0.074 0.000 1.081 25 Q HN 0.513 nan 8.270 nan 0.000 0.502 26 G N 0.747 109.517 108.800 -0.050 0.000 2.143 26 G HA2 -0.249 3.714 3.960 0.004 0.000 0.248 26 G HA3 -0.249 3.714 3.960 0.004 0.000 0.248 26 G C 0.138 175.031 174.900 -0.012 0.000 0.991 26 G CA 0.044 45.129 45.100 -0.025 0.000 0.689 26 G HN 0.235 nan 8.290 nan 0.000 0.522 27 V N 0.974 120.877 119.914 -0.019 0.000 2.488 27 V HA 0.260 4.383 4.120 0.004 0.000 0.277 27 V C 1.165 177.275 176.094 0.027 0.000 1.046 27 V CA -0.172 62.128 62.300 -0.000 0.000 0.986 27 V CB 1.553 33.367 31.823 -0.015 0.000 0.989 27 V HN 0.384 nan 8.190 nan 0.000 0.475 28 K N 3.912 124.348 120.400 0.060 0.000 2.307 28 K HA 0.146 4.469 4.320 0.004 0.000 0.285 28 K C -0.171 176.554 176.600 0.208 0.000 1.073 28 K CA 0.135 56.500 56.287 0.130 0.000 0.996 28 K CB -0.069 32.493 32.500 0.103 0.000 0.994 28 K HN 0.829 nan 8.250 nan 0.000 0.452 29 T N 4.483 119.126 114.554 0.150 0.000 2.856 29 T HA 0.376 4.728 4.350 0.004 0.000 0.283 29 T C -1.145 173.429 174.700 -0.210 0.000 1.008 29 T CA -0.768 61.334 62.100 0.005 0.000 0.997 29 T CB 1.290 70.126 68.868 -0.053 0.000 0.992 29 T HN 0.432 nan 8.240 nan 0.000 0.454 30 L N 3.596 124.487 121.223 -0.554 0.000 2.356 30 L HA 0.678 5.021 4.340 0.004 0.000 0.277 30 L C -1.721 174.861 176.870 -0.480 0.000 0.996 30 L CA -0.632 53.682 54.840 -0.877 0.000 0.822 30 L CB 0.942 41.958 42.059 -1.738 0.000 1.256 30 L HN 0.567 nan 8.230 nan 0.000 0.413 31 L N 6.061 127.072 121.223 -0.353 0.000 2.305 31 L HA 0.662 5.004 4.340 0.004 0.000 0.284 31 L C -0.766 175.963 176.870 -0.235 0.000 1.013 31 L CA -0.553 54.148 54.840 -0.231 0.000 0.819 31 L CB 1.867 43.837 42.059 -0.148 0.000 1.227 31 L HN 0.345 nan 8.230 nan 0.000 0.417 32 V N 1.792 121.581 119.914 -0.209 0.000 2.459 32 V HA 0.521 4.644 4.120 0.004 0.000 0.295 32 V C -0.826 175.178 176.094 -0.150 0.000 1.029 32 V CA -0.525 61.654 62.300 -0.201 0.000 0.874 32 V CB 1.943 33.640 31.823 -0.210 0.000 0.985 32 V HN 0.693 nan 8.190 nan 0.000 0.438 33 D N 2.116 122.414 120.400 -0.170 0.000 2.819 33 D HA 0.674 5.316 4.640 0.004 0.000 0.232 33 D C 0.693 176.807 176.300 -0.310 0.000 1.160 33 D CA -0.077 53.817 54.000 -0.177 0.000 0.858 33 D CB 2.349 43.096 40.800 -0.088 0.000 1.610 33 D HN 0.567 nan 8.370 nan 0.000 0.481 34 A N 2.134 124.673 122.820 -0.467 0.000 2.070 34 A HA 0.080 4.402 4.320 0.004 0.000 0.220 34 A C 0.212 177.132 177.584 -1.106 0.000 1.159 34 A CA 1.210 52.752 52.037 -0.825 0.000 0.656 34 A CB -0.345 17.957 19.000 -1.163 0.000 0.800 34 A HN 0.455 nan 8.150 nan 0.000 0.453 35 F N -2.212 117.506 119.950 -0.386 0.000 3.145 35 F HA 0.519 5.048 4.527 0.004 0.000 0.324 35 F C -0.346 175.102 175.800 -0.586 0.000 1.467 35 F CA -1.120 56.583 58.000 -0.495 0.000 1.048 35 F CB 0.370 38.938 39.000 -0.720 0.000 1.698 35 F HN -0.118 nan 8.300 nan 0.000 0.427 36 D N 0.753 121.067 120.400 -0.143 0.000 2.378 36 D HA 0.379 5.022 4.640 0.004 0.000 0.265 36 D C -2.882 173.520 176.300 0.168 0.000 1.229 36 D CA -2.280 51.661 54.000 -0.099 0.000 0.914 36 D CB 0.841 41.563 40.800 -0.131 0.000 1.140 36 D HN -0.097 nan 8.370 nan 0.000 0.516 37 P HA 0.188 nan 4.420 nan 0.000 0.268 37 P C -2.472 174.853 177.300 0.042 0.000 1.204 37 P CA -0.915 62.293 63.100 0.180 0.000 0.768 37 P CB 0.224 31.976 31.700 0.086 0.000 0.842 38 P HA 0.190 nan 4.420 nan 0.000 0.278 38 P C -0.925 176.479 177.300 0.172 0.000 1.238 38 P CA 0.042 63.148 63.100 0.008 0.000 0.794 38 P CB 0.776 32.436 31.700 -0.068 0.000 0.955 39 H N -1.715 117.567 119.070 0.353 0.000 2.960 39 H HA 0.612 5.171 4.556 0.004 0.000 0.303 39 H C 0.305 175.512 175.328 -0.202 0.000 1.412 39 H CA -0.653 55.414 56.048 0.032 0.000 1.227 39 H CB 0.171 29.917 29.762 -0.027 0.000 1.912 39 H HN 0.276 nan 8.280 nan 0.000 0.583 40 T N -2.927 111.503 114.554 -0.207 0.000 3.215 40 T HA 0.256 4.608 4.350 0.004 0.000 0.271 40 T C -0.127 174.170 174.700 -0.673 0.000 1.012 40 T CA -0.181 61.428 62.100 -0.819 0.000 0.899 40 T CB -1.034 67.472 68.868 -0.604 0.000 1.089 40 T HN 0.632 nan 8.240 nan 0.000 0.552 41 N N 0.272 118.890 118.700 -0.137 0.000 2.254 41 N HA 0.331 5.073 4.740 0.004 0.000 0.190 41 N C 1.284 176.977 175.510 0.304 0.000 1.107 41 N CA -0.030 52.974 53.050 -0.078 0.000 0.869 41 N CB 0.570 38.658 38.487 -0.665 0.000 0.983 41 N HN 0.503 nan 8.380 nan 0.000 0.487 42 G N -0.458 108.503 108.800 0.267 0.000 3.134 42 G HA2 0.211 4.173 3.960 0.004 0.000 0.158 42 G HA3 0.211 4.173 3.960 0.004 0.000 0.158 42 G C 0.182 175.190 174.900 0.180 0.000 1.334 42 G CA -0.316 44.980 45.100 0.327 0.000 1.001 42 G HN 0.079 nan 8.290 nan 0.000 0.600 43 S N -0.111 115.646 115.700 0.094 0.000 2.650 43 S HA 0.162 4.635 4.470 0.004 0.000 0.240 43 S C 0.890 175.523 174.600 0.054 0.000 1.007 43 S CA -0.238 58.026 58.200 0.107 0.000 0.984 43 S CB -0.126 63.193 63.200 0.198 0.000 0.910 43 S HN 0.733 nan 8.310 nan 0.000 0.509 44 H N 0.313 119.438 119.070 0.091 0.000 2.755 44 H HA 0.258 4.816 4.556 0.004 0.000 0.273 44 H C 0.542 175.791 175.328 -0.132 0.000 1.055 44 H CA -0.381 55.632 56.048 -0.059 0.000 1.191 44 H CB -0.069 29.689 29.762 -0.006 0.000 1.536 44 H HN 0.479 nan 8.280 nan 0.000 0.529 45 H N 0.246 119.198 119.070 -0.197 0.000 2.423 45 H HA 0.413 4.971 4.556 0.004 0.000 0.309 45 H C 1.029 176.297 175.328 -0.099 0.000 1.584 45 H CA 0.058 56.035 56.048 -0.117 0.000 1.504 45 H CB 0.336 30.029 29.762 -0.115 0.000 1.740 45 H HN 0.234 nan 8.280 nan 0.000 0.744 46 G N -0.423 108.351 108.800 -0.044 0.000 2.159 46 G HA2 -0.267 3.695 3.960 0.004 0.000 0.227 46 G HA3 -0.267 3.695 3.960 0.004 0.000 0.227 46 G C 0.084 174.958 174.900 -0.044 0.000 0.986 46 G CA 0.653 45.718 45.100 -0.058 0.000 0.651 46 G HN 0.724 nan 8.290 nan 0.000 0.523 47 D N -1.264 119.098 120.400 -0.063 0.000 3.958 47 D HA -0.212 4.431 4.640 0.004 0.000 0.210 47 D C 1.147 177.295 176.300 -0.252 0.000 1.329 47 D CA 3.421 57.371 54.000 -0.083 0.000 2.355 47 D CB -1.678 39.139 40.800 0.028 0.000 1.233 47 D HN 1.678 nan 8.370 nan 0.000 0.407 48 T N -1.089 113.201 114.554 -0.439 0.000 2.912 48 T HA 0.820 5.173 4.350 0.004 0.000 0.288 48 T C -0.271 174.030 174.700 -0.664 0.000 1.030 48 T CA -0.918 60.752 62.100 -0.716 0.000 1.020 48 T CB 3.085 71.360 68.868 -0.988 0.000 1.056 48 T HN 0.132 nan 8.240 nan 0.000 0.480 49 R N 1.304 121.574 120.500 -0.383 0.000 2.651 49 R HA 0.474 4.816 4.340 0.004 0.000 0.278 49 R C -0.897 175.489 176.300 0.144 0.000 1.010 49 R CA -0.875 55.189 56.100 -0.060 0.000 0.896 49 R CB 1.909 32.050 30.300 -0.265 0.000 1.211 49 R HN 0.623 nan 8.270 nan 0.000 0.456 50 I N 3.270 123.922 120.570 0.136 0.000 2.472 50 I HA 0.393 4.566 4.170 0.004 0.000 0.290 50 I C 0.607 176.708 176.117 -0.027 0.000 1.016 50 I CA -0.557 60.727 61.300 -0.028 0.000 1.348 50 I CB 1.120 38.977 38.000 -0.238 0.000 1.417 50 I HN 0.541 nan 8.210 nan 0.000 0.521 51 I N 6.530 127.085 120.570 -0.025 0.000 2.478 51 I HA 0.403 4.576 4.170 0.004 0.000 0.287 51 I C -0.661 175.398 176.117 -0.097 0.000 1.042 51 I CA -0.498 60.781 61.300 -0.035 0.000 1.067 51 I CB 0.952 38.959 38.000 0.011 0.000 1.233 51 I HN 0.597 nan 8.210 nan 0.000 0.431 52 R N 5.042 125.500 120.500 -0.069 0.000 2.873 52 R HA 0.522 4.864 4.340 0.004 0.000 0.264 52 R C -0.380 175.937 176.300 0.029 0.000 1.026 52 R CA -0.685 55.346 56.100 -0.116 0.000 1.002 52 R CB 1.645 31.957 30.300 0.021 0.000 1.174 52 R HN 0.722 nan 8.270 nan 0.000 0.488 53 H N -0.498 118.621 119.070 0.081 0.000 2.800 53 H HA 0.220 4.778 4.556 0.003 0.000 0.257 53 H C 0.378 175.776 175.328 0.117 0.000 0.967 53 H CA 0.077 56.177 56.048 0.088 0.000 1.192 53 H CB 0.843 30.633 29.762 0.046 0.000 1.441 53 H HN 0.589 nan 8.280 nan 0.000 0.461 54 A N 1.363 124.288 122.820 0.174 0.000 3.051 54 A HA 0.021 4.343 4.320 0.004 0.000 0.257 54 A C -0.901 176.730 177.584 0.078 0.000 1.785 54 A CA 0.051 52.146 52.037 0.097 0.000 1.420 54 A CB -1.676 17.335 19.000 0.018 0.000 1.063 54 A HN 0.410 nan 8.150 nan 0.000 0.630 55 Y N 0.706 121.028 120.300 0.036 0.000 2.624 55 Y HA 0.278 4.831 4.550 0.004 0.000 0.354 55 Y C 1.562 177.484 175.900 0.037 0.000 1.051 55 Y CA 0.441 58.573 58.100 0.054 0.000 1.377 55 Y CB 0.723 39.300 38.460 0.196 0.000 1.168 55 Y HN 0.502 nan 8.280 nan 0.000 0.525 56 G N 2.708 111.427 108.800 -0.134 0.000 2.920 56 G HA2 -0.117 3.845 3.960 0.004 0.000 0.208 56 G HA3 -0.117 3.845 3.960 0.004 0.000 0.208 56 G C 1.202 176.100 174.900 -0.002 0.000 1.159 56 G CA 0.078 45.146 45.100 -0.055 0.000 0.784 56 G HN 0.519 nan 8.290 nan 0.000 0.535 57 E N 0.125 120.299 120.200 -0.045 0.000 2.268 57 E HA 0.252 4.605 4.350 0.004 0.000 0.195 57 E C 1.214 178.048 176.600 0.389 0.000 0.995 57 E CA 0.879 57.322 56.400 0.071 0.000 0.836 57 E CB 0.181 29.746 29.700 -0.226 0.000 0.763 57 E HN 0.387 nan 8.360 nan 0.000 0.491 58 G N -0.727 108.353 108.800 0.468 0.000 2.405 58 G HA2 0.156 4.119 3.960 0.004 0.000 0.303 58 G HA3 0.156 4.119 3.960 0.004 0.000 0.303 58 G C 0.016 175.106 174.900 0.317 0.000 1.644 58 G CA -0.330 44.980 45.100 0.351 0.000 0.899 58 G HN 0.082 nan 8.290 nan 0.000 0.667 59 R N 0.795 121.400 120.500 0.174 0.000 2.105 59 R HA -0.088 4.255 4.340 0.004 0.000 0.239 59 R C 1.586 177.954 176.300 0.114 0.000 1.135 59 R CA 2.266 58.488 56.100 0.203 0.000 0.967 59 R CB -0.313 30.109 30.300 0.203 0.000 0.861 59 R HN 0.456 nan 8.270 nan 0.000 0.442 60 E N 0.335 120.515 120.200 -0.033 0.000 2.171 60 E HA -0.185 4.167 4.350 0.004 0.000 0.197 60 E C 1.567 178.132 176.600 -0.059 0.000 0.997 60 E CA 1.373 57.695 56.400 -0.129 0.000 0.810 60 E CB -0.380 29.089 29.700 -0.386 0.000 0.738 60 E HN 0.486 nan 8.360 nan 0.000 0.467 61 Y N -0.271 120.045 120.300 0.027 0.000 2.224 61 Y HA -0.192 4.360 4.550 0.004 0.000 0.289 61 Y C 2.209 178.203 175.900 0.155 0.000 1.146 61 Y CA 0.786 58.925 58.100 0.064 0.000 1.182 61 Y CB -0.552 38.012 38.460 0.174 0.000 0.983 61 Y HN -0.080 nan 8.280 nan 0.000 0.524 62 V N 0.670 120.712 119.914 0.213 0.000 2.233 62 V HA -0.260 3.862 4.120 0.004 0.000 0.247 62 V C -0.306 175.827 176.094 0.065 0.000 1.050 62 V CA 2.244 64.565 62.300 0.035 0.000 1.010 62 V CB -1.852 29.684 31.823 -0.479 0.000 0.637 62 V HN 0.271 nan 8.190 nan 0.000 0.444 63 P HA -0.155 nan 4.420 nan 0.000 0.216 63 P C 1.902 179.288 177.300 0.144 0.000 1.150 63 P CA 1.211 64.362 63.100 0.086 0.000 0.837 63 P CB -0.072 31.679 31.700 0.086 0.000 0.786 64 L N -0.607 120.746 121.223 0.217 0.000 2.093 64 L HA -0.047 4.295 4.340 0.004 0.000 0.208 64 L C 2.207 179.267 176.870 0.316 0.000 1.085 64 L CA 1.803 56.811 54.840 0.281 0.000 0.755 64 L CB -1.455 40.761 42.059 0.262 0.000 0.904 64 L HN -0.129 nan 8.230 nan 0.000 0.435 65 A N -0.746 122.285 122.820 0.351 0.000 1.898 65 A HA -0.128 4.195 4.320 0.004 0.000 0.216 65 A C 2.222 179.794 177.584 -0.019 0.000 1.181 65 A CA 1.769 53.885 52.037 0.131 0.000 0.620 65 A CB -0.757 18.324 19.000 0.136 0.000 0.819 65 A HN 0.462 nan 8.150 nan 0.000 0.442 66 L N -1.182 120.003 121.223 -0.062 0.000 2.093 66 L HA -0.123 4.219 4.340 0.004 0.000 0.208 66 L C 2.723 179.544 176.870 -0.082 0.000 1.085 66 L CA 1.450 56.185 54.840 -0.175 0.000 0.755 66 L CB -0.393 41.589 42.059 -0.130 0.000 0.904 66 L HN 0.358 nan 8.230 nan 0.000 0.435 67 R N 0.310 120.807 120.500 -0.005 0.000 2.075 67 R HA -0.078 4.264 4.340 0.004 0.000 0.232 67 R C 2.289 178.544 176.300 -0.076 0.000 1.126 67 R CA 1.830 57.935 56.100 0.009 0.000 0.963 67 R CB -0.658 29.717 30.300 0.125 0.000 0.858 67 R HN 0.129 nan 8.270 nan 0.000 0.435 68 S N 0.508 116.143 115.700 -0.108 0.000 2.368 68 S HA -0.180 4.292 4.470 0.004 0.000 0.225 68 S C 1.712 176.109 174.600 -0.339 0.000 1.030 68 S CA 1.375 59.388 58.200 -0.312 0.000 0.999 68 S CB -0.367 62.709 63.200 -0.207 0.000 0.844 68 S HN 0.383 nan 8.310 nan 0.000 0.459 69 Q N 1.635 121.369 119.800 -0.109 0.000 2.096 69 Q HA -0.172 4.171 4.340 0.004 0.000 0.204 69 Q C 1.961 177.895 176.000 -0.111 0.000 0.982 69 Q CA 1.907 57.656 55.803 -0.090 0.000 0.850 69 Q CB -0.406 28.268 28.738 -0.105 0.000 0.901 69 Q HN 0.449 nan 8.270 nan 0.000 0.422 70 E N -0.201 119.987 120.200 -0.020 0.000 2.077 70 E HA -0.133 4.219 4.350 0.004 0.000 0.193 70 E C 1.794 178.416 176.600 0.036 0.000 0.989 70 E CA 1.324 57.778 56.400 0.091 0.000 0.800 70 E CB -0.434 29.296 29.700 0.051 0.000 0.746 70 E HN 0.527 nan 8.360 nan 0.000 0.452 71 L N -0.966 120.188 121.223 -0.116 0.000 2.131 71 L HA -0.109 4.234 4.340 0.004 0.000 0.210 71 L C 2.280 179.057 176.870 -0.156 0.000 1.092 71 L CA 1.231 55.968 54.840 -0.172 0.000 0.759 71 L CB -0.468 41.386 42.059 -0.341 0.000 0.903 71 L HN 0.278 nan 8.230 nan 0.000 0.435 72 W N -1.453 119.763 121.300 -0.141 0.000 2.388 72 W HA -0.200 4.462 4.660 0.003 0.000 0.294 72 W C 2.432 178.847 176.519 -0.173 0.000 1.212 72 W CA 0.019 57.228 57.345 -0.226 0.000 1.271 72 W CB -0.295 28.938 29.460 -0.378 0.000 1.126 72 W HN 0.035 nan 8.180 nan 0.000 0.535 73 Y N 0.771 121.136 120.300 0.108 0.000 2.274 73 Y HA -0.196 4.356 4.550 0.004 0.000 0.290 73 Y C 2.184 178.126 175.900 0.070 0.000 1.145 73 Y CA 1.290 59.429 58.100 0.065 0.000 1.203 73 Y CB -0.920 37.551 38.460 0.018 0.000 0.984 73 Y HN 0.098 nan 8.280 nan 0.000 0.533 74 E N -0.708 119.615 120.200 0.204 0.000 2.107 74 E HA -0.182 4.170 4.350 0.004 0.000 0.191 74 E C 2.044 178.714 176.600 0.116 0.000 0.982 74 E CA 0.947 57.432 56.400 0.142 0.000 0.809 74 E CB -0.335 29.435 29.700 0.116 0.000 0.756 74 E HN 0.263 nan 8.360 nan 0.000 0.459 75 L N 1.632 122.902 121.223 0.078 0.000 2.083 75 L HA -0.185 4.157 4.340 0.004 0.000 0.209 75 L C 2.209 179.110 176.870 0.051 0.000 1.083 75 L CA 1.824 56.663 54.840 -0.002 0.000 0.752 75 L CB -0.334 41.661 42.059 -0.107 0.000 0.899 75 L HN -0.016 nan 8.230 nan 0.000 0.433 76 E N 0.006 120.277 120.200 0.118 0.000 2.085 76 E HA -0.260 4.092 4.350 0.004 0.000 0.194 76 E C 2.098 178.766 176.600 0.114 0.000 0.994 76 E CA 1.781 58.262 56.400 0.134 0.000 0.801 76 E CB -0.102 29.732 29.700 0.223 0.000 0.743 76 E HN 0.486 nan 8.360 nan 0.000 0.453 77 K N -0.235 120.239 120.400 0.122 0.000 2.365 77 K HA -0.052 4.271 4.320 0.004 0.000 0.199 77 K C 1.769 178.423 176.600 0.090 0.000 1.045 77 K CA 1.128 57.476 56.287 0.101 0.000 0.962 77 K CB 0.086 32.647 32.500 0.100 0.000 0.759 77 K HN 0.222 nan 8.250 nan 0.000 0.469 78 E N -0.168 120.088 120.200 0.093 0.000 2.400 78 E HA -0.005 4.347 4.350 0.004 0.000 0.195 78 E C 0.480 177.139 176.600 0.099 0.000 1.012 78 E CA 0.351 56.812 56.400 0.102 0.000 0.875 78 E CB 0.699 30.476 29.700 0.128 0.000 0.859 78 E HN -0.003 nan 8.360 nan 0.000 0.498 79 T N -0.882 113.719 114.554 0.078 0.000 2.907 79 T HA 0.116 4.469 4.350 0.004 0.000 0.290 79 T C 0.494 175.220 174.700 0.044 0.000 1.066 79 T CA -0.800 61.347 62.100 0.077 0.000 1.012 79 T CB 1.122 70.016 68.868 0.043 0.000 1.184 79 T HN 0.181 nan 8.240 nan 0.000 0.522 80 H N 0.630 119.626 119.070 -0.122 0.000 2.551 80 H HA 0.193 4.752 4.556 0.004 0.000 0.266 80 H C 0.198 175.416 175.328 -0.184 0.000 0.964 80 H CA -0.015 55.937 56.048 -0.160 0.000 1.180 80 H CB -0.378 29.257 29.762 -0.211 0.000 1.408 80 H HN 0.447 nan 8.280 nan 0.000 0.563 81 H N 1.827 120.593 119.070 -0.506 0.000 2.652 81 H HA 0.161 4.719 4.556 0.004 0.000 0.349 81 H C 0.105 175.304 175.328 -0.215 0.000 1.099 81 H CA -0.236 55.575 56.048 -0.395 0.000 1.417 81 H CB 1.588 31.123 29.762 -0.378 0.000 1.457 81 H HN 0.097 nan 8.280 nan 0.000 0.568 82 K N 2.552 122.887 120.400 -0.109 0.000 2.368 82 K HA 0.043 4.366 4.320 0.004 0.000 0.282 82 K C 0.482 177.054 176.600 -0.047 0.000 1.035 82 K CA -0.030 56.162 56.287 -0.157 0.000 0.973 82 K CB 0.169 32.404 32.500 -0.442 0.000 0.957 82 K HN 0.405 nan 8.250 nan 0.000 0.474 83 I N 3.450 124.075 120.570 0.091 0.000 3.443 83 I HA 0.220 4.392 4.170 0.004 0.000 0.277 83 I C 0.100 176.373 176.117 0.260 0.000 1.169 83 I CA 0.360 61.745 61.300 0.142 0.000 1.419 83 I CB -0.467 37.587 38.000 0.089 0.000 1.331 83 I HN 0.567 nan 8.210 nan 0.000 0.458 84 F N 0.682 120.692 119.950 0.099 0.000 2.591 84 F HA 0.550 5.078 4.527 0.003 0.000 0.309 84 F C -0.997 174.885 175.800 0.137 0.000 1.098 84 F CA -0.280 57.731 58.000 0.019 0.000 0.937 84 F CB 1.957 40.879 39.000 -0.130 0.000 1.250 84 F HN -0.307 nan 8.300 nan 0.000 0.447 85 T N 4.882 118.938 114.554 -0.832 0.000 2.841 85 T HA 0.250 4.602 4.350 0.004 0.000 0.285 85 T C -0.778 173.344 174.700 -0.964 0.000 0.991 85 T CA -0.804 60.982 62.100 -0.523 0.000 0.966 85 T CB 1.534 70.370 68.868 -0.053 0.000 0.962 85 T HN 0.569 nan 8.240 nan 0.000 0.438 86 K N 2.905 123.036 120.400 -0.447 0.000 2.155 86 K HA 0.119 4.441 4.320 0.004 0.000 0.240 86 K C 1.485 178.101 176.600 0.028 0.000 1.193 86 K CA -0.145 56.059 56.287 -0.138 0.000 1.104 86 K CB -0.236 32.423 32.500 0.265 0.000 1.558 86 K HN 0.774 nan 8.250 nan 0.000 0.313 87 T N -0.616 113.938 114.554 -0.001 0.000 3.023 87 T HA 0.125 4.478 4.350 0.004 0.000 0.266 87 T C 0.935 175.745 174.700 0.184 0.000 1.093 87 T CA 0.244 62.421 62.100 0.129 0.000 1.129 87 T CB -0.176 68.777 68.868 0.142 0.000 0.899 87 T HN 0.576 nan 8.240 nan 0.000 0.491 88 G N 0.064 108.923 108.800 0.097 0.000 2.758 88 G HA2 0.044 4.007 3.960 0.004 0.000 0.686 88 G HA3 0.044 4.007 3.960 0.004 0.000 0.686 88 G C -0.914 173.985 174.900 -0.002 0.000 1.389 88 G CA -0.589 44.502 45.100 -0.014 0.000 0.845 88 G HN 0.850 nan 8.290 nan 0.000 0.572 89 V N 1.658 121.468 119.914 -0.174 0.000 2.483 89 V HA 0.628 4.751 4.120 0.004 0.000 0.297 89 V C 0.095 176.214 176.094 0.041 0.000 1.027 89 V CA -0.704 61.557 62.300 -0.066 0.000 0.855 89 V CB 1.494 33.240 31.823 -0.128 0.000 0.995 89 V HN 1.090 nan 8.190 nan 0.000 0.424 90 L N 6.633 127.914 121.223 0.097 0.000 2.289 90 L HA 0.739 5.082 4.340 0.004 0.000 0.285 90 L C -0.544 176.346 176.870 0.033 0.000 1.049 90 L CA 0.160 55.054 54.840 0.091 0.000 0.804 90 L CB 1.640 43.539 42.059 -0.266 0.000 1.195 90 L HN 0.445 nan 8.230 nan 0.000 0.428 91 V N 6.730 126.686 119.914 0.071 0.000 2.444 91 V HA 0.572 4.694 4.120 0.004 0.000 0.294 91 V C -0.539 175.635 176.094 0.134 0.000 1.022 91 V CA -0.405 61.919 62.300 0.040 0.000 0.850 91 V CB 1.052 32.864 31.823 -0.018 0.000 0.992 91 V HN 0.696 nan 8.190 nan 0.000 0.426 92 F N 2.428 122.453 119.950 0.125 0.000 2.664 92 F HA 1.073 5.602 4.527 0.004 0.000 0.317 92 F C 0.041 175.879 175.800 0.063 0.000 1.108 92 F CA -1.183 56.878 58.000 0.101 0.000 0.957 92 F CB 1.735 40.817 39.000 0.136 0.000 1.365 92 F HN 0.768 nan 8.300 nan 0.000 0.475 93 G N -0.268 108.748 108.800 0.361 0.000 2.349 93 G HA2 0.520 4.482 3.960 0.004 0.000 0.294 93 G HA3 0.520 4.482 3.960 0.004 0.000 0.294 93 G C -3.659 170.865 174.900 -0.626 0.000 1.380 93 G CA -1.307 43.733 45.100 -0.100 0.000 0.811 93 G HN 0.490 nan 8.290 nan 0.000 0.519 94 P HA 0.231 nan 4.420 nan 0.000 0.271 94 P C -0.278 176.903 177.300 -0.198 0.000 1.220 94 P CA 0.009 62.761 63.100 -0.581 0.000 0.768 94 P CB 0.491 32.011 31.700 -0.300 0.000 0.848 95 K N 2.601 122.949 120.400 -0.087 0.000 2.491 95 K HA 0.150 4.472 4.320 0.004 0.000 0.279 95 K C 1.414 178.007 176.600 -0.011 0.000 1.026 95 K CA 1.121 57.397 56.287 -0.018 0.000 1.070 95 K CB -0.530 31.983 32.500 0.020 0.000 0.887 95 K HN 0.829 nan 8.250 nan 0.000 0.481 96 G N 3.036 111.833 108.800 -0.005 0.000 2.175 96 G HA2 -0.317 3.646 3.960 0.004 0.000 0.265 96 G HA3 -0.317 3.646 3.960 0.004 0.000 0.265 96 G C 0.296 175.197 174.900 0.002 0.000 0.979 96 G CA 0.639 45.740 45.100 0.002 0.000 0.663 96 G HN 0.779 nan 8.290 nan 0.000 0.533 97 E N -0.620 119.574 120.200 -0.009 0.000 2.660 97 E HA 0.329 4.681 4.350 0.004 0.000 0.216 97 E C 0.151 176.754 176.600 0.005 0.000 0.986 97 E CA 0.424 56.823 56.400 -0.001 0.000 1.037 97 E CB 1.011 30.709 29.700 -0.004 0.000 1.041 97 E HN 0.257 nan 8.360 nan 0.000 0.480 98 S N 0.128 115.833 115.700 0.008 0.000 2.774 98 S HA 0.485 4.957 4.470 0.004 0.000 0.297 98 S C 0.600 175.229 174.600 0.049 0.000 1.143 98 S CA -0.265 57.959 58.200 0.039 0.000 1.090 98 S CB 1.157 64.385 63.200 0.047 0.000 1.019 98 S HN 0.211 nan 8.310 nan 0.000 0.482 99 A N 4.636 127.493 122.820 0.061 0.000 1.933 99 A HA 0.042 4.364 4.320 0.004 0.000 0.218 99 A C 1.617 179.240 177.584 0.065 0.000 1.175 99 A CA 1.329 53.397 52.037 0.050 0.000 0.628 99 A CB -0.786 18.243 19.000 0.049 0.000 0.814 99 A HN 0.905 nan 8.150 nan 0.000 0.444 100 F N 0.791 120.710 119.950 -0.053 0.000 2.075 100 F HA -0.167 4.363 4.527 0.005 0.000 0.297 100 F C 2.286 178.045 175.800 -0.068 0.000 1.113 100 F CA 1.991 59.943 58.000 -0.080 0.000 1.218 100 F CB -0.503 38.445 39.000 -0.087 0.000 0.984 100 F HN 0.033 nan 8.300 nan 0.000 0.472 101 V N 0.506 120.365 119.914 -0.091 0.000 2.295 101 V HA -0.293 3.829 4.120 0.004 0.000 0.246 101 V C 2.759 178.765 176.094 -0.146 0.000 1.049 101 V CA 1.841 64.044 62.300 -0.162 0.000 1.024 101 V CB -1.639 30.177 31.823 -0.011 0.000 0.648 101 V HN 0.480 nan 8.190 nan 0.000 0.447 102 A N -0.544 122.231 122.820 -0.076 0.000 1.908 102 A HA -0.280 4.043 4.320 0.004 0.000 0.218 102 A C 2.188 179.728 177.584 -0.075 0.000 1.181 102 A CA 2.095 54.101 52.037 -0.052 0.000 0.627 102 A CB -0.536 18.452 19.000 -0.021 0.000 0.818 102 A HN 0.610 nan 8.150 nan 0.000 0.445 103 E N -1.037 119.098 120.200 -0.107 0.000 2.077 103 E HA -0.125 4.228 4.350 0.004 0.000 0.193 103 E C 2.105 178.610 176.600 -0.158 0.000 0.989 103 E CA 1.631 57.965 56.400 -0.111 0.000 0.800 103 E CB -0.164 29.465 29.700 -0.118 0.000 0.746 103 E HN 0.630 nan 8.360 nan 0.000 0.452 104 T N 0.695 115.074 114.554 -0.291 0.000 2.708 104 T HA -0.154 4.199 4.350 0.004 0.000 0.266 104 T C 1.865 176.490 174.700 -0.125 0.000 1.037 104 T CA 1.217 63.143 62.100 -0.289 0.000 1.146 104 T CB -0.125 68.461 68.868 -0.469 0.000 0.865 104 T HN 0.145 nan 8.240 nan 0.000 0.435 105 M N 0.686 120.228 119.600 -0.097 0.000 2.117 105 M HA -0.084 4.398 4.480 0.004 0.000 0.262 105 M C 2.503 178.803 176.300 -0.001 0.000 1.065 105 M CA 1.311 56.593 55.300 -0.030 0.000 1.114 105 M CB -0.308 32.281 32.600 -0.018 0.000 1.361 105 M HN 0.059 nan 8.290 nan 0.000 0.408 106 E N 0.549 120.745 120.200 -0.007 0.000 2.051 106 E HA -0.124 4.228 4.350 0.004 0.000 0.192 106 E C 2.133 178.769 176.600 0.061 0.000 0.991 106 E CA 1.565 57.977 56.400 0.020 0.000 0.799 106 E CB -0.272 29.436 29.700 0.013 0.000 0.748 106 E HN 0.472 nan 8.360 nan 0.000 0.449 107 A N 1.287 124.151 122.820 0.074 0.000 1.908 107 A HA -0.155 4.168 4.320 0.004 0.000 0.218 107 A C 2.418 180.135 177.584 0.222 0.000 1.181 107 A CA 2.319 54.464 52.037 0.179 0.000 0.627 107 A CB -0.656 18.412 19.000 0.112 0.000 0.818 107 A HN 0.287 nan 8.150 nan 0.000 0.445 108 A N -0.041 122.847 122.820 0.114 0.000 1.883 108 A HA -0.194 4.129 4.320 0.004 0.000 0.217 108 A C 2.120 179.770 177.584 0.110 0.000 1.186 108 A CA 1.916 54.019 52.037 0.110 0.000 0.624 108 A CB -0.470 18.567 19.000 0.061 0.000 0.822 108 A HN 0.580 nan 8.150 nan 0.000 0.444 109 K N -0.615 119.830 120.400 0.076 0.000 2.002 109 K HA -0.171 4.152 4.320 0.004 0.000 0.209 109 K C 2.129 178.747 176.600 0.029 0.000 1.048 109 K CA 1.476 57.792 56.287 0.048 0.000 0.930 109 K CB -0.225 32.292 32.500 0.029 0.000 0.714 109 K HN 0.664 nan 8.250 nan 0.000 0.438 110 E N 0.522 120.733 120.200 0.018 0.000 2.209 110 E HA -0.199 4.153 4.350 0.004 0.000 0.196 110 E C 0.686 177.120 176.600 -0.278 0.000 0.993 110 E CA 1.232 57.561 56.400 -0.118 0.000 0.819 110 E CB 0.113 29.724 29.700 -0.148 0.000 0.745 110 E HN 0.450 nan 8.360 nan 0.000 0.477 111 H N -1.270 117.827 119.070 0.045 0.000 2.592 111 H HA 0.239 4.797 4.556 0.004 0.000 0.279 111 H C 0.039 175.394 175.328 0.045 0.000 1.089 111 H CA 0.514 56.591 56.048 0.049 0.000 1.150 111 H CB 1.000 30.803 29.762 0.068 0.000 1.575 111 H HN -0.038 nan 8.280 nan 0.000 0.547 112 S N 0.877 116.638 115.700 0.102 0.000 3.631 112 S HA -0.178 4.294 4.470 0.004 0.000 0.366 112 S C -0.053 174.606 174.600 0.098 0.000 0.993 112 S CA -0.163 58.085 58.200 0.080 0.000 1.167 112 S CB -1.674 61.559 63.200 0.056 0.000 0.909 112 S HN 0.388 nan 8.310 nan 0.000 0.478 113 L N 1.528 122.821 121.223 0.117 0.000 2.375 113 L HA 0.369 4.711 4.340 0.004 0.000 0.271 113 L C 1.018 177.941 176.870 0.088 0.000 1.107 113 L CA -0.573 54.334 54.840 0.113 0.000 0.806 113 L CB 1.091 43.228 42.059 0.131 0.000 1.146 113 L HN 0.205 nan 8.230 nan 0.000 0.447 114 T N 3.127 117.732 114.554 0.084 0.000 2.738 114 T HA 0.395 4.747 4.350 0.004 0.000 0.293 114 T C -0.048 174.685 174.700 0.056 0.000 0.913 114 T CA -0.336 61.807 62.100 0.072 0.000 1.103 114 T CB 0.370 69.282 68.868 0.074 0.000 0.880 114 T HN 0.443 nan 8.240 nan 0.000 0.526 115 V N 0.432 120.385 119.914 0.065 0.000 3.159 115 V HA 0.746 4.868 4.120 0.004 0.000 0.308 115 V C -1.491 174.678 176.094 0.125 0.000 1.190 115 V CA -1.263 61.078 62.300 0.070 0.000 1.037 115 V CB 2.701 34.560 31.823 0.059 0.000 1.060 115 V HN 0.495 nan 8.190 nan 0.000 0.437 116 D N 1.883 122.406 120.400 0.205 0.000 2.256 116 D HA 0.694 5.337 4.640 0.004 0.000 0.246 116 D C -0.795 175.633 176.300 0.213 0.000 1.042 116 D CA -0.013 54.124 54.000 0.229 0.000 0.841 116 D CB 2.294 43.300 40.800 0.344 0.000 1.223 116 D HN 0.628 nan 8.370 nan 0.000 0.470 117 L N 2.893 124.204 121.223 0.146 0.000 2.313 117 L HA 0.605 4.947 4.340 0.004 0.000 0.283 117 L C -0.207 176.729 176.870 0.110 0.000 1.013 117 L CA -0.738 54.178 54.840 0.127 0.000 0.816 117 L CB 0.973 43.084 42.059 0.087 0.000 1.236 117 L HN 0.210 nan 8.230 nan 0.000 0.419 118 L N 1.361 122.659 121.223 0.126 0.000 2.479 118 L HA 0.838 5.180 4.340 0.004 0.000 0.255 118 L C -1.351 175.577 176.870 0.098 0.000 1.026 118 L CA -0.824 54.071 54.840 0.091 0.000 0.842 118 L CB 2.451 44.554 42.059 0.074 0.000 1.444 118 L HN 0.668 nan 8.230 nan 0.000 0.409 119 E N -0.251 119.988 120.200 0.065 0.000 2.412 119 E HA 0.675 5.028 4.350 0.004 0.000 0.279 119 E C 0.103 176.726 176.600 0.038 0.000 0.984 119 E CA -0.583 55.857 56.400 0.066 0.000 0.788 119 E CB 1.889 31.627 29.700 0.064 0.000 1.277 119 E HN 1.156 nan 8.360 nan 0.000 0.455 120 G N 2.202 111.027 108.800 0.041 0.000 2.611 120 G HA2 -0.442 3.521 3.960 0.004 0.000 0.301 120 G HA3 -0.442 3.521 3.960 0.004 0.000 0.301 120 G C 0.617 175.499 174.900 -0.029 0.000 1.233 120 G CA 0.802 45.906 45.100 0.006 0.000 0.993 120 G HN 0.770 nan 8.290 nan 0.000 0.553 121 D N 0.965 121.342 120.400 -0.037 0.000 2.221 121 D HA -0.048 4.595 4.640 0.004 0.000 0.204 121 D C 2.433 178.700 176.300 -0.054 0.000 0.982 121 D CA 1.804 55.773 54.000 -0.051 0.000 0.857 121 D CB -0.316 40.455 40.800 -0.048 0.000 0.934 121 D HN 0.692 nan 8.370 nan 0.000 0.475 122 E N -0.365 119.809 120.200 -0.045 0.000 2.153 122 E HA -0.147 4.205 4.350 0.004 0.000 0.194 122 E C 2.342 178.895 176.600 -0.079 0.000 0.988 122 E CA 0.600 56.960 56.400 -0.067 0.000 0.811 122 E CB 0.041 29.713 29.700 -0.047 0.000 0.746 122 E HN 0.438 nan 8.360 nan 0.000 0.466 123 I N 1.482 122.046 120.570 -0.011 0.000 2.202 123 I HA -0.271 3.902 4.170 0.004 0.000 0.242 123 I C 1.907 178.064 176.117 0.067 0.000 1.091 123 I CA 1.244 62.597 61.300 0.089 0.000 1.368 123 I CB -0.400 37.641 38.000 0.069 0.000 1.058 123 I HN 0.103 nan 8.210 nan 0.000 0.410 124 N N 0.767 119.457 118.700 -0.016 0.000 2.166 124 N HA -0.184 4.558 4.740 0.004 0.000 0.186 124 N C 1.757 177.240 175.510 -0.045 0.000 1.019 124 N CA 1.019 54.053 53.050 -0.026 0.000 0.856 124 N CB -0.033 38.416 38.487 -0.064 0.000 0.993 124 N HN 0.362 nan 8.380 nan 0.000 0.426 125 K N 0.894 121.242 120.400 -0.086 0.000 2.031 125 K HA -0.083 4.240 4.320 0.004 0.000 0.205 125 K C 2.171 178.652 176.600 -0.199 0.000 1.049 125 K CA 0.682 56.897 56.287 -0.120 0.000 0.939 125 K CB -0.086 32.343 32.500 -0.119 0.000 0.717 125 K HN 0.116 nan 8.250 nan 0.000 0.438 126 R N 0.035 120.339 120.500 -0.326 0.000 2.096 126 R HA -0.106 4.237 4.340 0.004 0.000 0.235 126 R C 0.032 175.915 176.300 -0.695 0.000 1.127 126 R CA 1.029 56.739 56.100 -0.650 0.000 0.968 126 R CB 0.247 29.867 30.300 -1.134 0.000 0.861 126 R HN 0.170 nan 8.270 nan 0.000 0.440 127 W N 1.680 122.889 121.300 -0.151 0.000 2.453 127 W HA 0.363 5.027 4.660 0.007 0.000 0.298 127 W C -2.571 173.897 176.519 -0.084 0.000 0.983 127 W CA -2.876 54.384 57.345 -0.143 0.000 1.600 127 W CB 0.882 30.195 29.460 -0.247 0.000 1.430 127 W HN -0.046 nan 8.180 nan 0.000 0.422 128 P HA 0.107 nan 4.420 nan 0.000 0.265 128 P C 0.998 178.269 177.300 -0.047 0.000 1.193 128 P CA 1.769 64.868 63.100 -0.002 0.000 0.765 128 P CB 0.825 32.501 31.700 -0.041 0.000 0.823 129 G N 2.289 111.041 108.800 -0.080 0.000 2.253 129 G HA2 -0.165 3.798 3.960 0.004 0.000 0.209 129 G HA3 -0.165 3.798 3.960 0.004 0.000 0.209 129 G C -0.013 174.955 174.900 0.114 0.000 0.997 129 G CA -0.484 44.485 45.100 -0.218 0.000 0.640 129 G HN 0.466 nan 8.290 nan 0.000 0.496 130 I N 2.624 123.280 120.570 0.144 0.000 2.354 130 I HA 0.515 4.687 4.170 0.004 0.000 0.292 130 I C 0.135 176.252 176.117 -0.000 0.000 0.989 130 I CA -0.192 61.185 61.300 0.128 0.000 1.188 130 I CB 1.976 40.050 38.000 0.124 0.000 1.342 130 I HN 0.213 nan 8.210 nan 0.000 0.457 131 T N 3.939 118.458 114.554 -0.058 0.000 2.934 131 T HA 0.604 4.957 4.350 0.004 0.000 0.328 131 T C -0.489 174.077 174.700 -0.223 0.000 1.068 131 T CA -0.692 61.323 62.100 -0.141 0.000 1.018 131 T CB 0.748 69.525 68.868 -0.153 0.000 1.009 131 T HN 0.352 nan 8.240 nan 0.000 0.471 132 V N 0.608 120.344 119.914 -0.298 0.000 2.815 132 V HA 0.864 4.987 4.120 0.004 0.000 0.314 132 V C -2.899 172.924 176.094 -0.451 0.000 1.064 132 V CA -3.064 58.944 62.300 -0.486 0.000 0.952 132 V CB 1.240 32.643 31.823 -0.700 0.000 1.020 132 V HN 0.515 nan 8.190 nan 0.000 0.439 133 P HA 0.230 nan 4.420 nan 0.000 0.271 133 P C 0.573 177.786 177.300 -0.145 0.000 1.233 133 P CA -0.119 62.793 63.100 -0.314 0.000 0.789 133 P CB 0.468 32.005 31.700 -0.270 0.000 0.951 134 E N 0.636 120.801 120.200 -0.058 0.000 2.265 134 E HA -0.188 4.164 4.350 0.004 0.000 0.196 134 E C 0.890 177.529 176.600 0.065 0.000 0.996 134 E CA 1.098 57.494 56.400 -0.006 0.000 0.832 134 E CB -0.490 29.203 29.700 -0.012 0.000 0.756 134 E HN 0.604 nan 8.360 nan 0.000 0.491 135 N N -0.591 118.187 118.700 0.129 0.000 2.370 135 N HA -0.063 4.680 4.740 0.004 0.000 0.198 135 N C -0.364 175.309 175.510 0.272 0.000 1.156 135 N CA -0.136 53.017 53.050 0.172 0.000 0.839 135 N CB 0.141 38.721 38.487 0.155 0.000 0.989 135 N HN -0.068 nan 8.380 nan 0.000 0.468 136 Y N 1.619 121.920 120.300 0.002 0.000 2.352 136 Y HA 0.337 4.889 4.550 0.003 0.000 0.326 136 Y C 0.171 176.080 175.900 0.014 0.000 1.166 136 Y CA -1.541 56.564 58.100 0.008 0.000 1.182 136 Y CB 0.900 39.316 38.460 -0.072 0.000 1.216 136 Y HN 0.217 nan 8.280 nan 0.000 0.474 137 N N 1.094 119.877 118.700 0.138 0.000 2.469 137 N HA 0.858 5.601 4.740 0.004 0.000 0.286 137 N C -1.720 173.898 175.510 0.179 0.000 1.275 137 N CA -0.845 52.279 53.050 0.124 0.000 0.790 137 N CB 2.044 40.578 38.487 0.080 0.000 1.446 137 N HN 0.634 nan 8.380 nan 0.000 0.501 138 A N -0.387 122.543 122.820 0.183 0.000 2.609 138 A HA 0.719 5.042 4.320 0.004 0.000 0.291 138 A C -1.670 176.034 177.584 0.200 0.000 1.096 138 A CA -0.800 51.381 52.037 0.241 0.000 0.684 138 A CB 1.160 20.363 19.000 0.339 0.000 1.282 138 A HN 0.793 nan 8.150 nan 0.000 0.412 139 I N 0.574 121.260 120.570 0.194 0.000 2.499 139 I HA 0.691 4.863 4.170 0.004 0.000 0.288 139 I C -1.953 174.311 176.117 0.245 0.000 1.048 139 I CA -0.789 60.615 61.300 0.174 0.000 1.062 139 I CB 1.228 39.270 38.000 0.070 0.000 1.238 139 I HN 0.651 nan 8.210 nan 0.000 0.426 140 F N 7.299 127.325 119.950 0.126 0.000 2.458 140 F HA 0.491 5.019 4.527 0.002 0.000 0.336 140 F C -0.450 175.412 175.800 0.102 0.000 1.114 140 F CA -0.436 57.643 58.000 0.132 0.000 0.987 140 F CB 1.429 40.615 39.000 0.310 0.000 1.130 140 F HN 0.438 nan 8.300 nan 0.000 0.458 141 E N 8.299 128.130 120.200 -0.615 0.000 2.070 141 E HA 0.211 4.564 4.350 0.004 0.000 0.261 141 E C -1.853 174.189 176.600 -0.930 0.000 0.926 141 E CA -1.903 54.171 56.400 -0.543 0.000 0.760 141 E CB 1.164 30.680 29.700 -0.307 0.000 1.133 141 E HN 0.425 nan 8.360 nan 0.000 0.420 142 P HA -0.122 nan 4.420 nan 0.000 0.221 142 P C 0.154 177.388 177.300 -0.111 0.000 1.150 142 P CA 1.087 63.900 63.100 -0.477 0.000 0.800 142 P CB 0.296 31.977 31.700 -0.032 0.000 0.787 143 N N -0.945 117.728 118.700 -0.044 0.000 2.336 143 N HA 0.061 4.804 4.740 0.004 0.000 0.189 143 N C 0.383 175.984 175.510 0.152 0.000 1.113 143 N CA -0.143 52.986 53.050 0.133 0.000 0.858 143 N CB 0.134 38.740 38.487 0.198 0.000 0.970 143 N HN 0.060 nan 8.380 nan 0.000 0.471 144 S N -0.810 114.848 115.700 -0.071 0.000 2.713 144 S HA 0.805 5.278 4.470 0.004 0.000 0.277 144 S C 0.706 175.376 174.600 0.117 0.000 1.168 144 S CA -0.434 57.666 58.200 -0.165 0.000 0.994 144 S CB 1.590 64.573 63.200 -0.362 0.000 1.054 144 S HN 0.370 nan 8.310 nan 0.000 0.555 145 G N -0.829 108.071 108.800 0.166 0.000 2.474 145 G HA2 0.462 4.425 3.960 0.004 0.000 0.234 145 G HA3 0.462 4.425 3.960 0.004 0.000 0.234 145 G C -1.946 172.937 174.900 -0.027 0.000 1.204 145 G CA -0.432 44.679 45.100 0.019 0.000 0.939 145 G HN 0.666 nan 8.290 nan 0.000 0.491 146 V N 0.877 120.616 119.914 -0.291 0.000 2.540 146 V HA 0.641 4.764 4.120 0.004 0.000 0.302 146 V C -0.285 175.533 176.094 -0.460 0.000 1.035 146 V CA -0.499 61.656 62.300 -0.242 0.000 0.873 146 V CB 1.368 33.122 31.823 -0.114 0.000 0.992 146 V HN 0.583 nan 8.190 nan 0.000 0.428 147 L N 3.979 124.961 121.223 -0.402 0.000 2.325 147 L HA 0.573 4.916 4.340 0.004 0.000 0.278 147 L C -0.929 175.496 176.870 -0.742 0.000 1.023 147 L CA -0.390 54.159 54.840 -0.485 0.000 0.811 147 L CB 1.628 43.399 42.059 -0.479 0.000 1.249 147 L HN 0.493 nan 8.230 nan 0.000 0.431 148 F N 0.984 120.730 119.950 -0.340 0.000 2.384 148 F HA 0.112 4.641 4.527 0.004 0.000 0.359 148 F C 1.622 177.199 175.800 -0.370 0.000 1.143 148 F CA -0.383 57.408 58.000 -0.349 0.000 1.216 148 F CB 0.655 39.473 39.000 -0.303 0.000 1.512 148 F HN 0.605 nan 8.300 nan 0.000 0.573 149 S N 0.519 115.941 115.700 -0.463 0.000 2.372 149 S HA -0.286 4.186 4.470 0.004 0.000 0.227 149 S C 1.675 176.096 174.600 -0.299 0.000 1.044 149 S CA 1.753 59.535 58.200 -0.696 0.000 1.050 149 S CB -0.361 62.020 63.200 -1.364 0.000 0.901 149 S HN 0.673 nan 8.310 nan 0.000 0.447 150 E N 1.569 121.648 120.200 -0.203 0.000 2.106 150 E HA -0.082 4.271 4.350 0.004 0.000 0.192 150 E C 1.963 178.466 176.600 -0.162 0.000 0.984 150 E CA 1.050 57.377 56.400 -0.123 0.000 0.806 150 E CB -0.257 29.401 29.700 -0.069 0.000 0.750 150 E HN 0.495 nan 8.360 nan 0.000 0.458 151 N N 0.442 119.041 118.700 -0.169 0.000 2.188 151 N HA -0.113 4.629 4.740 0.004 0.000 0.184 151 N C 1.744 177.126 175.510 -0.214 0.000 1.018 151 N CA 0.805 53.703 53.050 -0.254 0.000 0.858 151 N CB -0.533 37.853 38.487 -0.168 0.000 0.989 151 N HN 0.194 nan 8.380 nan 0.000 0.426 152 C N 0.782 120.004 119.300 -0.130 0.000 2.436 152 C HA 0.002 4.464 4.460 0.004 0.000 0.277 152 C C 2.715 177.654 174.990 -0.084 0.000 1.241 152 C CA 0.189 59.141 59.018 -0.110 0.000 1.721 152 C CB -1.043 26.724 27.740 0.045 0.000 2.043 152 C HN 0.404 nan 8.230 nan 0.000 0.472 153 I N 0.351 120.931 120.570 0.017 0.000 2.226 153 I HA -0.200 3.972 4.170 0.004 0.000 0.245 153 I C 2.842 178.948 176.117 -0.019 0.000 1.100 153 I CA 1.446 62.764 61.300 0.031 0.000 1.374 153 I CB -0.579 37.349 38.000 -0.121 0.000 1.057 153 I HN 0.343 nan 8.210 nan 0.000 0.413 154 R N 1.270 121.698 120.500 -0.120 0.000 2.073 154 R HA -0.182 4.161 4.340 0.004 0.000 0.234 154 R C 2.388 178.639 176.300 -0.081 0.000 1.134 154 R CA 1.670 57.680 56.100 -0.150 0.000 0.952 154 R CB -0.257 29.833 30.300 -0.351 0.000 0.850 154 R HN 0.340 nan 8.270 nan 0.000 0.433 155 A N 0.114 122.863 122.820 -0.118 0.000 1.877 155 A HA -0.180 4.142 4.320 0.004 0.000 0.216 155 A C 1.943 179.566 177.584 0.064 0.000 1.186 155 A CA 1.205 53.248 52.037 0.010 0.000 0.620 155 A CB -0.848 18.107 19.000 -0.076 0.000 0.822 155 A HN 0.457 nan 8.150 nan 0.000 0.443 156 Y N -0.138 120.142 120.300 -0.033 0.000 2.224 156 Y HA -0.169 4.384 4.550 0.004 0.000 0.289 156 Y C 2.556 178.491 175.900 0.058 0.000 1.146 156 Y CA 1.369 59.438 58.100 -0.051 0.000 1.182 156 Y CB -0.558 37.851 38.460 -0.085 0.000 0.983 156 Y HN 0.396 nan 8.280 nan 0.000 0.524 157 R N 0.557 121.174 120.500 0.195 0.000 2.066 157 R HA -0.159 4.184 4.340 0.004 0.000 0.232 157 R C 1.981 178.359 176.300 0.131 0.000 1.131 157 R CA 1.804 57.980 56.100 0.126 0.000 0.955 157 R CB -0.186 30.154 30.300 0.068 0.000 0.851 157 R HN 0.357 nan 8.270 nan 0.000 0.432 158 E N 0.469 120.752 120.200 0.139 0.000 2.085 158 E HA -0.206 4.147 4.350 0.004 0.000 0.194 158 E C 2.091 178.788 176.600 0.162 0.000 0.994 158 E CA 1.532 58.021 56.400 0.148 0.000 0.801 158 E CB -0.090 29.723 29.700 0.188 0.000 0.743 158 E HN 0.359 nan 8.360 nan 0.000 0.453 159 L N 0.379 121.729 121.223 0.211 0.000 2.056 159 L HA -0.152 4.190 4.340 0.004 0.000 0.207 159 L C 2.571 179.577 176.870 0.226 0.000 1.078 159 L CA 0.956 55.949 54.840 0.254 0.000 0.749 159 L CB -0.440 41.854 42.059 0.392 0.000 0.901 159 L HN 0.148 nan 8.230 nan 0.000 0.433 160 A N -0.104 122.859 122.820 0.237 0.000 1.877 160 A HA -0.215 4.107 4.320 0.004 0.000 0.216 160 A C 2.186 179.817 177.584 0.078 0.000 1.186 160 A CA 1.623 53.742 52.037 0.136 0.000 0.620 160 A CB -0.457 18.615 19.000 0.119 0.000 0.822 160 A HN 0.426 nan 8.150 nan 0.000 0.443 161 E N -0.331 119.918 120.200 0.081 0.000 2.077 161 E HA -0.133 4.220 4.350 0.004 0.000 0.193 161 E C 2.271 178.907 176.600 0.060 0.000 0.989 161 E CA 0.911 57.346 56.400 0.059 0.000 0.800 161 E CB -0.293 29.442 29.700 0.057 0.000 0.746 161 E HN 0.612 nan 8.360 nan 0.000 0.452 162 A N 1.312 124.176 122.820 0.074 0.000 2.019 162 A HA -0.155 4.167 4.320 0.004 0.000 0.219 162 A C 1.895 179.509 177.584 0.051 0.000 1.164 162 A CA 1.051 53.127 52.037 0.065 0.000 0.644 162 A CB -0.267 18.780 19.000 0.078 0.000 0.805 162 A HN 0.072 nan 8.150 nan 0.000 0.449 163 R N -1.629 118.900 120.500 0.048 0.000 2.334 163 R HA 0.231 4.573 4.340 0.004 0.000 0.220 163 R C 1.171 177.484 176.300 0.022 0.000 0.917 163 R CA 0.557 56.672 56.100 0.025 0.000 1.073 163 R CB 0.080 30.381 30.300 0.002 0.000 1.056 163 R HN 0.658 nan 8.270 nan 0.000 0.506 164 G N 0.196 109.017 108.800 0.034 0.000 2.231 164 G HA2 -0.253 3.709 3.960 0.004 0.000 0.206 164 G HA3 -0.253 3.709 3.960 0.004 0.000 0.206 164 G C 0.261 175.194 174.900 0.057 0.000 0.996 164 G CA -0.193 44.933 45.100 0.043 0.000 0.645 164 G HN 0.451 nan 8.290 nan 0.000 0.498 165 A N 0.855 123.697 122.820 0.037 0.000 2.498 165 A HA 0.550 4.872 4.320 0.004 0.000 0.239 165 A C 0.456 178.049 177.584 0.015 0.000 1.068 165 A CA 0.481 52.530 52.037 0.020 0.000 0.766 165 A CB 0.360 19.356 19.000 -0.008 0.000 1.003 165 A HN 0.193 nan 8.150 nan 0.000 0.497 166 K N 1.698 122.088 120.400 -0.016 0.000 2.185 166 K HA 0.500 4.823 4.320 0.004 0.000 0.269 166 K C -1.115 175.405 176.600 -0.134 0.000 0.987 166 K CA -0.457 55.806 56.287 -0.039 0.000 0.865 166 K CB 1.753 34.262 32.500 0.015 0.000 1.090 166 K HN 0.350 nan 8.250 nan 0.000 0.450 167 V N 4.190 124.049 119.914 -0.092 0.000 2.378 167 V HA 0.247 4.370 4.120 0.004 0.000 0.288 167 V C -0.591 175.433 176.094 -0.116 0.000 1.016 167 V CA -1.006 61.227 62.300 -0.112 0.000 0.840 167 V CB 1.445 33.232 31.823 -0.061 0.000 0.994 167 V HN 0.498 nan 8.190 nan 0.000 0.431 168 L N 6.723 127.843 121.223 -0.172 0.000 2.264 168 L HA 0.612 4.954 4.340 0.004 0.000 0.287 168 L C 0.684 177.467 176.870 -0.146 0.000 1.039 168 L CA 0.431 55.178 54.840 -0.156 0.000 0.829 168 L CB 1.259 43.172 42.059 -0.242 0.000 1.211 168 L HN 0.873 nan 8.230 nan 0.000 0.427 169 T N 0.207 114.691 114.554 -0.117 0.000 2.881 169 T HA 0.313 4.666 4.350 0.004 0.000 0.278 169 T C 0.425 175.027 174.700 -0.163 0.000 0.982 169 T CA -0.298 61.677 62.100 -0.208 0.000 0.989 169 T CB 0.469 69.179 68.868 -0.263 0.000 1.058 169 T HN 0.641 nan 8.240 nan 0.000 0.529 170 H N -1.257 117.738 119.070 -0.124 0.000 2.655 170 H HA -0.126 4.433 4.556 0.004 0.000 0.313 170 H C -0.458 174.752 175.328 -0.197 0.000 1.141 170 H CA 1.169 57.111 56.048 -0.178 0.000 1.138 170 H CB -2.413 27.299 29.762 -0.083 0.000 1.446 170 H HN 0.725 nan 8.280 nan 0.000 0.415 171 T N 0.882 115.333 114.554 -0.172 0.000 2.930 171 T HA 0.290 4.642 4.350 0.004 0.000 0.313 171 T C 0.527 175.094 174.700 -0.222 0.000 1.019 171 T CA -0.733 61.278 62.100 -0.149 0.000 1.004 171 T CB 1.742 70.551 68.868 -0.098 0.000 0.987 171 T HN 0.288 nan 8.240 nan 0.000 0.456 172 R N 3.222 123.577 120.500 -0.242 0.000 2.234 172 R HA 0.469 4.811 4.340 0.004 0.000 0.324 172 R C -0.373 175.807 176.300 -0.200 0.000 1.054 172 R CA -0.371 55.564 56.100 -0.275 0.000 0.912 172 R CB 0.361 30.481 30.300 -0.300 0.000 1.030 172 R HN 0.386 nan 8.270 nan 0.000 0.455 173 V N 5.349 125.142 119.914 -0.201 0.000 2.572 173 V HA 0.010 4.133 4.120 0.004 0.000 0.291 173 V C 0.757 176.692 176.094 -0.264 0.000 1.039 173 V CA 0.463 62.626 62.300 -0.228 0.000 1.055 173 V CB 1.369 33.050 31.823 -0.236 0.000 0.969 173 V HN 0.941 nan 8.190 nan 0.000 0.482 174 E N 1.928 121.960 120.200 -0.280 0.000 2.413 174 E HA 0.174 4.527 4.350 0.004 0.000 0.203 174 E C -0.117 176.309 176.600 -0.290 0.000 0.957 174 E CA 0.072 56.339 56.400 -0.221 0.000 0.950 174 E CB 0.703 30.322 29.700 -0.135 0.000 0.957 174 E HN 0.737 nan 8.360 nan 0.000 0.497 175 D N -1.211 118.912 120.400 -0.462 0.000 2.639 175 D HA 0.317 4.959 4.640 0.004 0.000 0.271 175 D C -1.749 174.165 176.300 -0.644 0.000 1.254 175 D CA -0.625 53.118 54.000 -0.427 0.000 0.810 175 D CB 1.358 42.066 40.800 -0.153 0.000 1.351 175 D HN -0.206 nan 8.370 nan 0.000 0.427 176 F N 0.586 120.538 119.950 0.004 0.000 2.565 176 F HA 0.366 4.895 4.527 0.004 0.000 0.313 176 F C -0.143 175.639 175.800 -0.030 0.000 1.091 176 F CA -0.871 57.122 58.000 -0.012 0.000 0.915 176 F CB 1.918 40.909 39.000 -0.014 0.000 1.208 176 F HN -0.047 nan 8.300 nan 0.000 0.453 177 D N 3.204 123.687 120.400 0.138 0.000 2.454 177 D HA 0.373 5.016 4.640 0.004 0.000 0.247 177 D C -1.114 175.183 176.300 -0.006 0.000 1.129 177 D CA -0.215 53.814 54.000 0.048 0.000 0.877 177 D CB 0.670 41.487 40.800 0.029 0.000 1.082 177 D HN 0.206 nan 8.370 nan 0.000 0.537 178 I N 2.239 122.747 120.570 -0.104 0.000 2.359 178 I HA 0.392 4.564 4.170 0.004 0.000 0.294 178 I C 0.474 176.474 176.117 -0.196 0.000 0.987 178 I CA -0.582 60.565 61.300 -0.256 0.000 1.225 178 I CB 1.126 38.705 38.000 -0.703 0.000 1.366 178 I HN 0.200 nan 8.210 nan 0.000 0.466 179 S N 7.081 122.714 115.700 -0.113 0.000 2.677 179 S HA 0.514 4.987 4.470 0.004 0.000 0.304 179 S C -1.682 172.923 174.600 0.009 0.000 1.108 179 S CA -1.011 57.174 58.200 -0.026 0.000 0.944 179 S CB 2.142 65.342 63.200 -0.000 0.000 1.127 179 S HN 0.471 nan 8.310 nan 0.000 0.511 180 P HA -0.114 nan 4.420 nan 0.000 0.219 180 P C 0.223 177.549 177.300 0.042 0.000 1.146 180 P CA 1.431 64.566 63.100 0.058 0.000 0.808 180 P CB -0.029 31.699 31.700 0.046 0.000 0.779 181 D N -1.367 119.053 120.400 0.033 0.000 2.540 181 D HA 0.090 4.733 4.640 0.004 0.000 0.229 181 D C 0.018 176.347 176.300 0.049 0.000 1.250 181 D CA -0.246 53.775 54.000 0.036 0.000 0.817 181 D CB 0.257 41.074 40.800 0.028 0.000 1.060 181 D HN 0.185 nan 8.370 nan 0.000 0.508 182 S N -0.782 114.944 115.700 0.043 0.000 2.587 182 S HA 0.603 5.075 4.470 0.004 0.000 0.269 182 S C -0.914 173.704 174.600 0.029 0.000 1.154 182 S CA -0.516 57.725 58.200 0.068 0.000 0.824 182 S CB 1.759 65.019 63.200 0.099 0.000 1.118 182 S HN 0.470 nan 8.310 nan 0.000 0.462 183 V N -1.312 118.629 119.914 0.046 0.000 2.962 183 V HA 0.943 5.065 4.120 0.004 0.000 0.313 183 V C -0.917 175.218 176.094 0.068 0.000 1.099 183 V CA -0.746 61.569 62.300 0.026 0.000 0.971 183 V CB 1.626 33.456 31.823 0.011 0.000 1.028 183 V HN 1.283 nan 8.190 nan 0.000 0.430 184 K N 3.321 123.769 120.400 0.081 0.000 2.525 184 K HA 0.714 5.037 4.320 0.004 0.000 0.254 184 K C -1.282 175.387 176.600 0.114 0.000 0.934 184 K CA -0.790 55.555 56.287 0.096 0.000 0.802 184 K CB 2.274 34.812 32.500 0.063 0.000 1.295 184 K HN 1.022 nan 8.250 nan 0.000 0.433 185 I N -0.513 120.124 120.570 0.111 0.000 2.648 185 I HA 0.557 4.729 4.170 0.004 0.000 0.304 185 I C -0.894 175.216 176.117 -0.012 0.000 1.009 185 I CA -0.772 60.553 61.300 0.042 0.000 1.114 185 I CB 2.078 40.118 38.000 0.067 0.000 1.293 185 I HN 0.525 nan 8.210 nan 0.000 0.449 186 E N 2.945 123.074 120.200 -0.119 0.000 2.199 186 E HA 0.516 4.868 4.350 0.004 0.000 0.265 186 E C -0.919 175.617 176.600 -0.107 0.000 0.882 186 E CA -0.686 55.656 56.400 -0.097 0.000 0.759 186 E CB 2.341 31.975 29.700 -0.109 0.000 1.148 186 E HN 0.844 nan 8.360 nan 0.000 0.412 187 T N -1.654 112.871 114.554 -0.049 0.000 2.865 187 T HA 0.549 4.902 4.350 0.004 0.000 0.294 187 T C 0.692 175.371 174.700 -0.036 0.000 1.119 187 T CA -0.389 61.683 62.100 -0.047 0.000 1.007 187 T CB 1.555 70.424 68.868 0.001 0.000 1.225 187 T HN 0.302 nan 8.240 nan 0.000 0.515 188 A N 0.502 123.298 122.820 -0.042 0.000 2.121 188 A HA 0.080 4.403 4.320 0.004 0.000 0.218 188 A C 1.692 179.268 177.584 -0.013 0.000 1.154 188 A CA 1.153 53.170 52.037 -0.033 0.000 0.679 188 A CB -1.110 17.867 19.000 -0.039 0.000 0.795 188 A HN 0.889 nan 8.150 nan 0.000 0.458 189 N N -1.053 117.654 118.700 0.012 0.000 2.270 189 N HA 0.395 5.137 4.740 0.004 0.000 0.198 189 N C 0.418 175.962 175.510 0.057 0.000 1.117 189 N CA 0.357 53.434 53.050 0.045 0.000 0.845 189 N CB 0.520 39.050 38.487 0.071 0.000 0.980 189 N HN 0.573 nan 8.380 nan 0.000 0.486 190 G N -0.577 108.225 108.800 0.004 0.000 2.355 190 G HA2 -0.079 3.884 3.960 0.004 0.000 0.619 190 G HA3 -0.079 3.884 3.960 0.004 0.000 0.619 190 G C -1.297 173.482 174.900 -0.202 0.000 1.337 190 G CA -0.972 44.053 45.100 -0.125 0.000 0.993 190 G HN 0.012 nan 8.290 nan 0.000 0.599 191 S N -0.494 114.984 115.700 -0.370 0.000 2.549 191 S HA 0.869 5.341 4.470 0.004 0.000 0.297 191 S C -1.198 173.050 174.600 -0.587 0.000 1.115 191 S CA -0.365 57.662 58.200 -0.288 0.000 1.059 191 S CB 1.353 64.464 63.200 -0.149 0.000 1.046 191 S HN 0.567 nan 8.310 nan 0.000 0.506 192 Y N 0.313 120.633 120.300 0.034 0.000 2.524 192 Y HA 0.569 5.121 4.550 0.004 0.000 0.347 192 Y C 0.546 176.493 175.900 0.080 0.000 1.005 192 Y CA -0.863 57.286 58.100 0.082 0.000 1.025 192 Y CB 2.060 40.564 38.460 0.074 0.000 1.275 192 Y HN 0.714 nan 8.280 nan 0.000 0.460 193 T N -0.590 114.117 114.554 0.255 0.000 2.924 193 T HA 1.011 5.363 4.350 0.004 0.000 0.291 193 T C -0.637 174.076 174.700 0.021 0.000 1.045 193 T CA -0.524 61.679 62.100 0.172 0.000 1.015 193 T CB 2.120 71.124 68.868 0.228 0.000 1.103 193 T HN 1.112 nan 8.240 nan 0.000 0.496 194 A N 0.746 123.530 122.820 -0.060 0.000 2.536 194 A HA 0.657 4.979 4.320 0.004 0.000 0.293 194 A C -0.224 177.352 177.584 -0.014 0.000 1.119 194 A CA -0.621 51.240 52.037 -0.294 0.000 0.654 194 A CB 0.513 19.451 19.000 -0.103 0.000 1.291 194 A HN 0.685 nan 8.150 nan 0.000 0.439 195 D N 0.213 120.623 120.400 0.016 0.000 2.240 195 D HA 0.136 4.779 4.640 0.004 0.000 0.206 195 D C 0.028 176.355 176.300 0.044 0.000 0.963 195 D CA 1.282 55.340 54.000 0.097 0.000 0.863 195 D CB 0.284 41.154 40.800 0.117 0.000 0.973 195 D HN 0.330 nan 8.370 nan 0.000 0.501 196 K N 0.214 120.623 120.400 0.017 0.000 2.435 196 K HA 0.526 4.849 4.320 0.004 0.000 0.251 196 K C -1.060 175.534 176.600 -0.009 0.000 0.954 196 K CA -0.934 55.356 56.287 0.005 0.000 0.820 196 K CB 2.930 35.433 32.500 0.005 0.000 1.292 196 K HN -0.080 nan 8.250 nan 0.000 0.436 197 L N 1.762 122.975 121.223 -0.016 0.000 2.408 197 L HA 0.584 4.926 4.340 0.004 0.000 0.268 197 L C -1.408 175.443 176.870 -0.032 0.000 0.986 197 L CA -0.471 54.355 54.840 -0.024 0.000 0.820 197 L CB 1.502 43.542 42.059 -0.032 0.000 1.303 197 L HN 0.594 nan 8.230 nan 0.000 0.411 198 I N 5.288 125.838 120.570 -0.033 0.000 2.406 198 I HA 0.465 4.637 4.170 0.004 0.000 0.290 198 I C -0.935 175.168 176.117 -0.024 0.000 0.999 198 I CA -0.912 60.370 61.300 -0.030 0.000 1.124 198 I CB 2.005 39.984 38.000 -0.035 0.000 1.289 198 I HN 0.267 nan 8.210 nan 0.000 0.441 199 V N 5.088 124.986 119.914 -0.028 0.000 2.357 199 V HA 0.388 4.510 4.120 0.004 0.000 0.284 199 V C 0.020 176.138 176.094 0.039 0.000 1.018 199 V CA -0.365 61.927 62.300 -0.013 0.000 0.841 199 V CB 1.259 33.021 31.823 -0.101 0.000 0.991 199 V HN 0.872 nan 8.190 nan 0.000 0.437 200 S N 3.679 119.424 115.700 0.075 0.000 2.486 200 S HA 0.409 4.882 4.470 0.004 0.000 0.144 200 S C -0.031 174.660 174.600 0.152 0.000 1.542 200 S CA -0.593 57.675 58.200 0.113 0.000 1.262 200 S CB 0.308 63.550 63.200 0.070 0.000 1.462 200 S HN 0.571 nan 8.310 nan 0.000 0.381 201 M N 2.054 121.771 119.600 0.196 0.000 2.505 201 M HA 0.293 4.775 4.480 0.004 0.000 0.230 201 M C 1.565 178.102 176.300 0.395 0.000 1.153 201 M CA 0.456 55.913 55.300 0.261 0.000 0.997 201 M CB -0.430 32.333 32.600 0.272 0.000 1.606 201 M HN 0.896 nan 8.290 nan 0.000 0.481 202 G N 1.608 110.608 108.800 0.334 0.000 2.622 202 G HA2 -0.418 3.544 3.960 0.004 0.000 0.307 202 G HA3 -0.418 3.544 3.960 0.004 0.000 0.307 202 G C 0.894 175.981 174.900 0.311 0.000 1.226 202 G CA 0.523 45.834 45.100 0.353 0.000 0.997 202 G HN 0.495 nan 8.290 nan 0.000 0.551 203 A N -1.307 121.670 122.820 0.261 0.000 2.024 203 A HA -0.013 4.310 4.320 0.004 0.000 0.220 203 A C 2.099 179.650 177.584 -0.054 0.000 1.164 203 A CA 2.205 54.239 52.037 -0.006 0.000 0.643 203 A CB -0.529 18.297 19.000 -0.291 0.000 0.806 203 A HN 0.722 nan 8.150 nan 0.000 0.451 204 W N 0.021 121.395 121.300 0.123 0.000 2.937 204 W HA -0.016 4.646 4.660 0.004 0.000 0.245 204 W C 1.542 178.122 176.519 0.102 0.000 1.306 204 W CA 0.553 57.962 57.345 0.107 0.000 1.470 204 W CB -0.650 28.877 29.460 0.112 0.000 1.132 204 W HN 0.591 nan 8.180 nan 0.000 0.675 205 N N 0.544 119.413 118.700 0.281 0.000 2.223 205 N HA -0.171 4.571 4.740 0.004 0.000 0.185 205 N C 1.935 177.523 175.510 0.130 0.000 1.016 205 N CA 1.885 55.050 53.050 0.192 0.000 0.863 205 N CB -0.217 38.359 38.487 0.148 0.000 0.983 205 N HN -0.082 nan 8.380 nan 0.000 0.429 206 S N 0.106 115.860 115.700 0.090 0.000 2.547 206 S HA -0.001 4.471 4.470 0.004 0.000 0.235 206 S C 1.350 175.979 174.600 0.050 0.000 0.980 206 S CA 0.775 59.001 58.200 0.044 0.000 0.941 206 S CB 0.089 63.286 63.200 -0.005 0.000 0.763 206 S HN 0.272 nan 8.310 nan 0.000 0.532 207 K N -0.696 119.760 120.400 0.094 0.000 2.436 207 K HA 0.357 4.679 4.320 0.004 0.000 0.198 207 K C 0.539 177.227 176.600 0.146 0.000 1.174 207 K CA 0.008 56.359 56.287 0.106 0.000 0.951 207 K CB 0.209 32.780 32.500 0.118 0.000 1.040 207 K HN 0.185 nan 8.250 nan 0.000 0.536 208 L N 0.792 122.132 121.223 0.195 0.000 2.664 208 L HA 0.194 4.537 4.340 0.004 0.000 0.233 208 L C 1.451 178.469 176.870 0.247 0.000 1.113 208 L CA 0.680 55.660 54.840 0.235 0.000 0.896 208 L CB 0.101 42.335 42.059 0.293 0.000 1.163 208 L HN 0.043 nan 8.230 nan 0.000 0.497 209 L N -0.543 120.779 121.223 0.165 0.000 2.362 209 L HA -0.124 4.219 4.340 0.004 0.000 0.219 209 L C 2.432 179.370 176.870 0.113 0.000 1.134 209 L CA 1.118 56.023 54.840 0.109 0.000 0.807 209 L CB -0.510 41.582 42.059 0.055 0.000 0.927 209 L HN 0.425 nan 8.230 nan 0.000 0.447 210 S N -0.914 114.857 115.700 0.120 0.000 2.423 210 S HA -0.121 4.351 4.470 0.004 0.000 0.231 210 S C 1.790 176.473 174.600 0.139 0.000 1.014 210 S CA 0.547 58.811 58.200 0.107 0.000 0.965 210 S CB -0.177 63.075 63.200 0.088 0.000 0.785 210 S HN 0.275 nan 8.310 nan 0.000 0.495 211 K N 0.968 121.485 120.400 0.194 0.000 2.555 211 K HA 0.257 4.580 4.320 0.004 0.000 0.193 211 K C 0.844 177.608 176.600 0.272 0.000 1.032 211 K CA 0.355 56.789 56.287 0.245 0.000 1.004 211 K CB -0.313 32.387 32.500 0.333 0.000 0.804 211 K HN 0.483 nan 8.250 nan 0.000 0.496 212 L N 0.440 121.787 121.223 0.206 0.000 3.066 212 L HA 0.173 4.516 4.340 0.004 0.000 0.265 212 L C 0.316 177.359 176.870 0.288 0.000 1.232 212 L CA -0.160 54.797 54.840 0.196 0.000 1.031 212 L CB -0.292 41.834 42.059 0.111 0.000 1.379 212 L HN 0.293 nan 8.230 nan 0.000 0.563 213 N N 0.936 119.752 118.700 0.193 0.000 2.741 213 N HA -0.194 4.548 4.740 0.004 0.000 0.250 213 N C -0.524 175.058 175.510 0.120 0.000 1.115 213 N CA 0.146 53.292 53.050 0.160 0.000 0.724 213 N CB -0.467 38.132 38.487 0.186 0.000 1.090 213 N HN 0.308 nan 8.380 nan 0.000 0.558 214 L N 0.647 121.920 121.223 0.083 0.000 2.322 214 L HA 0.379 4.722 4.340 0.004 0.000 0.281 214 L C -0.247 176.631 176.870 0.015 0.000 1.014 214 L CA -0.674 54.167 54.840 0.003 0.000 0.815 214 L CB 1.648 43.665 42.059 -0.069 0.000 1.247 214 L HN 0.004 nan 8.230 nan 0.000 0.421 215 D N 4.517 124.918 120.400 0.001 0.000 2.438 215 D HA 0.447 5.090 4.640 0.004 0.000 0.257 215 D C -0.868 175.431 176.300 -0.001 0.000 1.148 215 D CA -0.109 53.897 54.000 0.009 0.000 0.902 215 D CB 0.556 41.364 40.800 0.013 0.000 1.062 215 D HN 0.251 nan 8.370 nan 0.000 0.518 216 I N 3.529 124.099 120.570 -0.000 0.000 2.418 216 I HA 0.312 4.485 4.170 0.004 0.000 0.287 216 I C -2.129 173.992 176.117 0.007 0.000 1.008 216 I CA -2.298 59.000 61.300 -0.002 0.000 1.104 216 I CB 2.225 40.218 38.000 -0.012 0.000 1.264 216 I HN 0.060 nan 8.210 nan 0.000 0.438 217 P HA 0.223 nan 4.420 nan 0.000 0.264 217 P C -1.129 176.182 177.300 0.019 0.000 1.229 217 P CA 0.320 63.427 63.100 0.012 0.000 0.780 217 P CB 0.233 31.942 31.700 0.014 0.000 0.808 218 L N 3.391 124.623 121.223 0.015 0.000 2.439 218 L HA 0.431 4.773 4.340 0.004 0.000 0.270 218 L C -0.197 176.674 176.870 0.001 0.000 0.972 218 L CA -0.776 54.079 54.840 0.025 0.000 0.836 218 L CB 2.389 44.464 42.059 0.027 0.000 1.255 218 L HN 0.166 nan 8.230 nan 0.000 0.404 219 Q N 5.254 125.065 119.800 0.018 0.000 2.341 219 Q HA 0.508 4.850 4.340 0.004 0.000 0.268 219 Q C -2.682 173.251 176.000 -0.111 0.000 1.013 219 Q CA -1.794 53.953 55.803 -0.092 0.000 0.798 219 Q CB 2.251 30.914 28.738 -0.125 0.000 1.253 219 Q HN 0.158 nan 8.270 nan 0.000 0.457 220 P HA 0.214 nan 4.420 nan 0.000 0.279 220 P C -1.420 175.695 177.300 -0.310 0.000 1.239 220 P CA -0.021 62.998 63.100 -0.135 0.000 0.789 220 P CB 0.509 32.101 31.700 -0.180 0.000 0.933 221 Y N 0.491 120.730 120.300 -0.102 0.000 2.462 221 Y HA 0.448 5.000 4.550 0.004 0.000 0.346 221 Y C 0.852 176.597 175.900 -0.258 0.000 0.976 221 Y CA -0.923 57.055 58.100 -0.203 0.000 1.044 221 Y CB 2.124 40.444 38.460 -0.232 0.000 1.230 221 Y HN 0.169 nan 8.280 nan 0.000 0.455 222 R N 3.095 123.498 120.500 -0.161 0.000 2.216 222 R HA 0.283 4.626 4.340 0.004 0.000 0.332 222 R C -1.221 174.908 176.300 -0.286 0.000 1.056 222 R CA -0.314 55.673 56.100 -0.189 0.000 0.901 222 R CB 0.429 30.618 30.300 -0.184 0.000 1.039 222 R HN 0.608 nan 8.270 nan 0.000 0.456 223 Q N 4.553 124.185 119.800 -0.280 0.000 2.309 223 Q HA 0.229 4.572 4.340 0.004 0.000 0.270 223 Q C -0.446 175.487 176.000 -0.112 0.000 1.023 223 Q CA -0.684 54.915 55.803 -0.339 0.000 0.758 223 Q CB 1.989 30.285 28.738 -0.737 0.000 1.247 223 Q HN 0.592 nan 8.270 nan 0.000 0.455 224 V N -0.064 119.845 119.914 -0.007 0.000 2.973 224 V HA 0.909 5.031 4.120 0.004 0.000 0.314 224 V C 0.172 176.393 176.094 0.212 0.000 1.066 224 V CA -0.748 61.652 62.300 0.167 0.000 1.021 224 V CB 1.727 33.700 31.823 0.250 0.000 1.076 224 V HN 0.474 nan 8.190 nan 0.000 0.462 225 V N -0.714 119.348 119.914 0.246 0.000 3.049 225 V HA 1.052 5.175 4.120 0.004 0.000 0.309 225 V C 0.014 176.105 176.094 -0.005 0.000 1.148 225 V CA 0.052 62.420 62.300 0.113 0.000 0.990 225 V CB 1.249 33.084 31.823 0.021 0.000 1.039 225 V HN 1.556 nan 8.190 nan 0.000 0.430 226 G N 1.264 109.994 108.800 -0.117 0.000 2.620 226 G HA2 0.741 4.704 3.960 0.004 0.000 0.301 226 G HA3 0.741 4.704 3.960 0.004 0.000 0.301 226 G C -1.782 172.794 174.900 -0.541 0.000 1.347 226 G CA -0.705 44.133 45.100 -0.437 0.000 0.971 226 G HN 0.618 nan 8.290 nan 0.000 0.488 227 F N 0.610 120.205 119.950 -0.593 0.000 2.427 227 F HA 0.616 5.146 4.527 0.004 0.000 0.346 227 F C -0.396 175.061 175.800 -0.572 0.000 1.120 227 F CA -0.481 57.310 58.000 -0.348 0.000 1.033 227 F CB 1.824 40.689 39.000 -0.224 0.000 1.126 227 F HN 0.209 nan 8.300 nan 0.000 0.462 228 F N 0.910 120.900 119.950 0.066 0.000 2.520 228 F HA 0.354 4.884 4.527 0.004 0.000 0.322 228 F C 0.142 175.936 175.800 -0.010 0.000 1.103 228 F CA -1.276 56.729 58.000 0.009 0.000 0.926 228 F CB 1.477 40.454 39.000 -0.039 0.000 1.154 228 F HN 0.300 nan 8.300 nan 0.000 0.453 229 E N 1.793 122.085 120.200 0.153 0.000 2.417 229 E HA 0.301 4.654 4.350 0.004 0.000 0.261 229 E C -0.997 175.630 176.600 0.045 0.000 1.000 229 E CA 0.318 56.766 56.400 0.080 0.000 0.919 229 E CB 0.434 30.169 29.700 0.059 0.000 0.955 229 E HN 0.582 nan 8.360 nan 0.000 0.455 230 S N 3.100 118.807 115.700 0.013 0.000 2.667 230 S HA 0.252 4.725 4.470 0.004 0.000 0.292 230 S C -1.087 173.549 174.600 0.059 0.000 1.126 230 S CA -1.022 57.149 58.200 -0.049 0.000 0.881 230 S CB 1.109 64.178 63.200 -0.218 0.000 1.132 230 S HN 0.610 nan 8.310 nan 0.000 0.492 231 D N 1.446 121.940 120.400 0.156 0.000 2.348 231 D HA 0.096 4.738 4.640 0.004 0.000 0.259 231 D C 0.881 177.289 176.300 0.180 0.000 1.296 231 D CA 0.036 54.138 54.000 0.170 0.000 0.931 231 D CB 0.383 41.297 40.800 0.191 0.000 1.067 231 D HN 0.347 nan 8.370 nan 0.000 0.503 232 E N 1.698 121.959 120.200 0.102 0.000 2.209 232 E HA -0.160 4.192 4.350 0.004 0.000 0.196 232 E C 1.719 178.350 176.600 0.052 0.000 0.993 232 E CA 0.805 57.253 56.400 0.080 0.000 0.819 232 E CB -0.160 29.577 29.700 0.062 0.000 0.745 232 E HN 0.606 nan 8.360 nan 0.000 0.477 233 S N -0.134 115.587 115.700 0.035 0.000 2.547 233 S HA -0.009 4.463 4.470 0.004 0.000 0.235 233 S C 1.564 176.150 174.600 -0.023 0.000 0.980 233 S CA 0.664 58.872 58.200 0.014 0.000 0.941 233 S CB 0.131 63.336 63.200 0.009 0.000 0.763 233 S HN 0.151 nan 8.310 nan 0.000 0.532 234 K N -0.806 119.546 120.400 -0.080 0.000 2.424 234 K HA 0.239 4.562 4.320 0.004 0.000 0.200 234 K C 0.497 176.857 176.600 -0.401 0.000 1.279 234 K CA 0.328 56.453 56.287 -0.269 0.000 0.918 234 K CB 0.137 32.318 32.500 -0.533 0.000 1.287 234 K HN 0.398 nan 8.250 nan 0.000 0.502 235 Y N 1.162 121.338 120.300 -0.206 0.000 2.468 235 Y HA 0.230 4.783 4.550 0.005 0.000 0.268 235 Y C 0.844 176.638 175.900 -0.176 0.000 1.177 235 Y CA -0.351 57.446 58.100 -0.505 0.000 1.265 235 Y CB 0.736 38.807 38.460 -0.648 0.000 1.103 235 Y HN -0.127 nan 8.280 nan 0.000 0.522 236 S N 0.819 116.562 115.700 0.072 0.000 2.565 236 S HA -0.012 4.460 4.470 0.004 0.000 0.276 236 S C 1.369 176.030 174.600 0.102 0.000 1.326 236 S CA -0.373 57.869 58.200 0.070 0.000 1.045 236 S CB 0.585 63.830 63.200 0.075 0.000 0.918 236 S HN 0.548 nan 8.310 nan 0.000 0.505 237 N N 3.165 121.879 118.700 0.023 0.000 2.289 237 N HA -0.134 4.609 4.740 0.004 0.000 0.184 237 N C 0.872 176.469 175.510 0.145 0.000 1.016 237 N CA 1.891 54.982 53.050 0.068 0.000 0.872 237 N CB -0.164 38.354 38.487 0.051 0.000 0.973 237 N HN 0.634 nan 8.380 nan 0.000 0.433 238 D N -0.254 120.225 120.400 0.131 0.000 2.218 238 D HA -0.123 4.519 4.640 0.004 0.000 0.204 238 D C 0.928 177.297 176.300 0.115 0.000 0.976 238 D CA 0.685 54.759 54.000 0.123 0.000 0.853 238 D CB -0.054 40.809 40.800 0.104 0.000 0.939 238 D HN 0.381 nan 8.370 nan 0.000 0.481 239 I N 0.761 121.404 120.570 0.122 0.000 3.889 239 I HA 0.001 4.173 4.170 0.004 0.000 0.332 239 I C -0.583 175.632 176.117 0.163 0.000 1.493 239 I CA 0.005 61.376 61.300 0.118 0.000 1.158 239 I CB -0.267 37.788 38.000 0.093 0.000 1.117 239 I HN -0.214 nan 8.210 nan 0.000 0.411 240 D N 0.259 120.769 120.400 0.184 0.000 2.945 240 D HA -0.310 4.333 4.640 0.004 0.000 0.225 240 D C 0.141 176.603 176.300 0.269 0.000 1.158 240 D CA 0.682 54.815 54.000 0.222 0.000 0.805 240 D CB -1.755 39.168 40.800 0.205 0.000 1.098 240 D HN 0.343 nan 8.370 nan 0.000 0.426 241 F N 1.561 121.584 119.950 0.121 0.000 2.495 241 F HA 0.273 4.803 4.527 0.005 0.000 0.365 241 F C -1.639 174.184 175.800 0.038 0.000 1.090 241 F CA -1.176 56.865 58.000 0.069 0.000 1.235 241 F CB 0.808 39.836 39.000 0.047 0.000 1.119 241 F HN -0.152 nan 8.300 nan 0.000 0.562 242 P HA 0.262 nan 4.420 nan 0.000 0.278 242 P C -0.511 176.772 177.300 -0.028 0.000 1.266 242 P CA -0.387 62.588 63.100 -0.208 0.000 0.807 242 P CB 1.057 32.554 31.700 -0.339 0.000 1.094 243 G N 0.094 108.910 108.800 0.026 0.000 2.572 243 G HA2 0.558 4.520 3.960 0.004 0.000 0.261 243 G HA3 0.558 4.520 3.960 0.004 0.000 0.261 243 G C -0.934 173.947 174.900 -0.031 0.000 1.197 243 G CA -0.456 44.596 45.100 -0.081 0.000 0.870 243 G HN 0.569 nan 8.290 nan 0.000 0.548 244 F N -1.864 117.914 119.950 -0.286 0.000 2.693 244 F HA 0.764 5.294 4.527 0.004 0.000 0.309 244 F C -0.842 174.817 175.800 -0.235 0.000 1.129 244 F CA -1.773 56.077 58.000 -0.250 0.000 0.948 244 F CB 2.192 41.042 39.000 -0.250 0.000 1.315 244 F HN 0.564 nan 8.300 nan 0.000 0.447 245 M N 4.040 123.625 119.600 -0.026 0.000 2.234 245 M HA 0.648 5.131 4.480 0.004 0.000 0.267 245 M C -2.048 174.246 176.300 -0.010 0.000 1.022 245 M CA -0.552 54.703 55.300 -0.076 0.000 0.993 245 M CB 1.805 34.357 32.600 -0.080 0.000 1.836 245 M HN 0.971 nan 8.290 nan 0.000 0.479 246 V N 0.832 120.677 119.914 -0.115 0.000 3.102 246 V HA 0.752 4.875 4.120 0.004 0.000 0.312 246 V C -1.311 174.752 176.094 -0.051 0.000 1.135 246 V CA -0.631 61.563 62.300 -0.178 0.000 1.022 246 V CB 2.129 33.529 31.823 -0.705 0.000 1.056 246 V HN 0.917 nan 8.190 nan 0.000 0.436 247 E N 1.347 121.578 120.200 0.051 0.000 2.165 247 E HA 0.679 5.031 4.350 0.004 0.000 0.266 247 E C -0.863 175.823 176.600 0.144 0.000 0.889 247 E CA -0.700 55.756 56.400 0.093 0.000 0.756 247 E CB 2.059 31.817 29.700 0.096 0.000 1.131 247 E HN 1.050 nan 8.360 nan 0.000 0.411 248 V N 1.415 121.468 119.914 0.230 0.000 3.166 248 V HA 0.548 4.670 4.120 0.004 0.000 0.317 248 V C -2.132 174.114 176.094 0.253 0.000 1.136 248 V CA -1.913 60.552 62.300 0.274 0.000 1.035 248 V CB 1.066 33.101 31.823 0.353 0.000 1.110 248 V HN 0.565 nan 8.190 nan 0.000 0.450 249 P HA -0.134 nan 4.420 nan 0.000 0.218 249 P C 0.809 178.225 177.300 0.193 0.000 1.154 249 P CA 1.755 64.971 63.100 0.193 0.000 0.872 249 P CB -0.014 31.801 31.700 0.191 0.000 0.790 250 N N -0.880 117.975 118.700 0.258 0.000 2.276 250 N HA 0.232 4.974 4.740 0.004 0.000 0.212 250 N C 0.890 176.596 175.510 0.328 0.000 1.127 250 N CA 0.764 53.969 53.050 0.259 0.000 0.834 250 N CB 0.801 39.435 38.487 0.244 0.000 1.014 250 N HN 0.169 nan 8.380 nan 0.000 0.491 251 G N 0.282 109.256 108.800 0.291 0.000 2.334 251 G HA2 0.009 3.971 3.960 0.004 0.000 0.315 251 G HA3 0.009 3.971 3.960 0.004 0.000 0.315 251 G C -1.530 173.470 174.900 0.167 0.000 1.284 251 G CA -0.943 44.286 45.100 0.215 0.000 0.985 251 G HN 0.048 nan 8.290 nan 0.000 0.504 252 I N 0.572 121.133 120.570 -0.015 0.000 2.377 252 I HA 0.579 4.751 4.170 0.004 0.000 0.293 252 I C -0.684 175.327 176.117 -0.177 0.000 0.987 252 I CA -0.710 60.546 61.300 -0.074 0.000 1.185 252 I CB 1.552 39.436 38.000 -0.192 0.000 1.341 252 I HN 0.485 nan 8.210 nan 0.000 0.455 253 Y N 5.119 125.325 120.300 -0.157 0.000 2.536 253 Y HA 0.543 5.095 4.550 0.004 0.000 0.347 253 Y C -0.596 175.090 175.900 -0.356 0.000 1.000 253 Y CA -0.894 56.995 58.100 -0.353 0.000 1.051 253 Y CB 1.982 39.913 38.460 -0.882 0.000 1.259 253 Y HN 0.436 nan 8.280 nan 0.000 0.468 254 Y N -0.797 119.346 120.300 -0.261 0.000 2.545 254 Y HA 1.021 5.574 4.550 0.004 0.000 0.348 254 Y C -0.361 175.013 175.900 -0.877 0.000 1.002 254 Y CA -1.595 56.161 58.100 -0.572 0.000 1.039 254 Y CB 1.864 40.033 38.460 -0.486 0.000 1.271 254 Y HN 0.717 nan 8.280 nan 0.000 0.467 255 G N 0.909 108.740 108.800 -1.614 0.000 2.660 255 G HA2 0.666 4.628 3.960 0.004 0.000 0.290 255 G HA3 0.666 4.628 3.960 0.004 0.000 0.290 255 G C -2.397 171.759 174.900 -1.240 0.000 1.432 255 G CA -1.133 43.089 45.100 -1.463 0.000 0.807 255 G HN 0.557 nan 8.290 nan 0.000 0.485 256 F N 0.571 120.392 119.950 -0.215 0.000 2.576 256 F HA 0.596 5.126 4.527 0.004 0.000 0.313 256 F C -1.980 173.867 175.800 0.078 0.000 1.078 256 F CA -1.882 56.109 58.000 -0.014 0.000 0.921 256 F CB 2.997 42.016 39.000 0.032 0.000 1.232 256 F HN 0.242 nan 8.300 nan 0.000 0.459 257 P HA 0.023 nan 4.420 nan 0.000 0.274 257 P C -0.500 176.628 177.300 -0.287 0.000 1.256 257 P CA -0.294 62.847 63.100 0.069 0.000 0.795 257 P CB 1.250 32.984 31.700 0.057 0.000 1.038 258 S N 0.677 116.290 115.700 -0.146 0.000 2.505 258 S HA 0.294 4.766 4.470 0.004 0.000 0.276 258 S C -0.771 173.731 174.600 -0.163 0.000 1.274 258 S CA -0.479 57.678 58.200 -0.073 0.000 1.053 258 S CB -1.174 62.047 63.200 0.035 0.000 0.919 258 S HN 0.192 nan 8.310 nan 0.000 0.490 259 F N 3.191 123.255 119.950 0.190 0.000 2.404 259 F HA 0.487 5.016 4.527 0.004 0.000 0.354 259 F C 1.495 177.361 175.800 0.110 0.000 1.122 259 F CA -0.135 57.965 58.000 0.166 0.000 1.080 259 F CB 1.288 40.416 39.000 0.213 0.000 1.131 259 F HN 0.858 nan 8.300 nan 0.000 0.471 260 G N 2.251 111.201 108.800 0.250 0.000 2.341 260 G HA2 -0.034 3.928 3.960 0.004 0.000 0.292 260 G HA3 -0.034 3.928 3.960 0.004 0.000 0.292 260 G C 1.042 176.008 174.900 0.110 0.000 1.021 260 G CA 0.500 45.689 45.100 0.147 0.000 0.905 260 G HN 1.739 nan 8.290 nan 0.000 0.508 261 G N -2.186 106.679 108.800 0.107 0.000 2.179 261 G HA2 -0.179 3.784 3.960 0.004 0.000 0.257 261 G HA3 -0.179 3.784 3.960 0.004 0.000 0.257 261 G C 2.043 176.991 174.900 0.080 0.000 1.010 261 G CA 1.659 46.807 45.100 0.081 0.000 0.736 261 G HN 2.324 nan 8.290 nan 0.000 0.513 262 C N -0.745 118.626 119.300 0.117 0.000 2.456 262 C HA 0.544 5.007 4.460 0.004 0.000 0.279 262 C C 1.758 176.843 174.990 0.159 0.000 1.427 262 C CA 0.320 59.400 59.018 0.102 0.000 1.778 262 C CB -1.169 26.657 27.740 0.143 0.000 1.842 262 C HN 2.477 nan 8.230 nan 0.000 0.531 263 G N 0.196 109.096 108.800 0.166 0.000 2.650 263 G HA2 0.041 4.004 3.960 0.004 0.000 0.686 263 G HA3 0.041 4.004 3.960 0.004 0.000 0.686 263 G C -0.840 174.175 174.900 0.191 0.000 1.205 263 G CA -0.218 44.980 45.100 0.164 0.000 0.781 263 G HN 1.110 nan 8.290 nan 0.000 0.648 264 L N 0.742 122.022 121.223 0.095 0.000 2.453 264 L HA 0.607 4.950 4.340 0.004 0.000 0.272 264 L C 0.757 177.693 176.870 0.109 0.000 1.182 264 L CA -0.207 54.680 54.840 0.079 0.000 0.858 264 L CB 0.453 42.472 42.059 -0.067 0.000 1.120 264 L HN 0.727 nan 8.230 nan 0.000 0.474 265 K N 5.091 125.512 120.400 0.035 0.000 2.244 265 K HA 0.557 4.880 4.320 0.004 0.000 0.260 265 K C -1.609 175.003 176.600 0.020 0.000 0.951 265 K CA -0.773 55.376 56.287 -0.231 0.000 0.826 265 K CB 1.562 33.671 32.500 -0.652 0.000 1.108 265 K HN 0.580 nan 8.250 nan 0.000 0.433 266 L N 2.197 123.426 121.223 0.010 0.000 2.388 266 L HA 0.749 5.092 4.340 0.004 0.000 0.264 266 L C -1.024 175.747 176.870 -0.165 0.000 0.998 266 L CA -0.122 54.694 54.840 -0.040 0.000 0.817 266 L CB 2.374 44.491 42.059 0.097 0.000 1.338 266 L HN 0.766 nan 8.230 nan 0.000 0.414 267 G N 1.325 109.763 108.800 -0.604 0.000 2.667 267 G HA2 0.407 4.369 3.960 0.004 0.000 0.298 267 G HA3 0.407 4.369 3.960 0.004 0.000 0.298 267 G C -2.395 172.109 174.900 -0.660 0.000 1.377 267 G CA -0.381 44.275 45.100 -0.740 0.000 0.964 267 G HN 0.429 nan 8.290 nan 0.000 0.493 268 Y N 1.644 121.731 120.300 -0.356 0.000 2.385 268 Y HA 0.379 4.931 4.550 0.004 0.000 0.341 268 Y C 1.072 176.873 175.900 -0.165 0.000 0.965 268 Y CA -1.194 56.673 58.100 -0.388 0.000 1.180 268 Y CB 1.118 39.459 38.460 -0.198 0.000 1.139 268 Y HN 0.778 nan 8.280 nan 0.000 0.502 269 H N 2.382 121.388 119.070 -0.108 0.000 2.372 269 H HA -0.043 4.516 4.556 0.005 0.000 0.301 269 H C 1.731 176.943 175.328 -0.194 0.000 1.065 269 H CA 2.378 58.449 56.048 0.040 0.000 1.364 269 H CB 0.386 30.215 29.762 0.112 0.000 1.406 269 H HN 0.629 nan 8.280 nan 0.000 0.521 270 T N -2.216 112.067 114.554 -0.452 0.000 3.118 270 T HA 0.006 4.358 4.350 0.004 0.000 0.260 270 T C 0.263 174.637 174.700 -0.545 0.000 1.139 270 T CA 0.033 61.839 62.100 -0.490 0.000 1.085 270 T CB -0.343 68.339 68.868 -0.310 0.000 0.934 270 T HN 0.176 nan 8.240 nan 0.000 0.518 271 F N 0.811 120.187 119.950 -0.956 0.000 2.551 271 F HA 0.715 5.245 4.527 0.004 0.000 0.316 271 F C -0.238 175.258 175.800 -0.508 0.000 1.089 271 F CA -0.721 56.849 58.000 -0.715 0.000 0.915 271 F CB 1.811 40.325 39.000 -0.810 0.000 1.186 271 F HN 0.209 nan 8.300 nan 0.000 0.456 272 G N 3.734 111.566 108.800 -1.613 0.000 2.616 272 G HA2 0.436 4.399 3.960 0.004 0.000 0.294 272 G HA3 0.436 4.399 3.960 0.004 0.000 0.294 272 G C -2.224 172.132 174.900 -0.906 0.000 1.489 272 G CA -0.979 43.403 45.100 -1.197 0.000 0.836 272 G HN 0.612 nan 8.290 nan 0.000 0.527 273 Q N 0.834 120.228 119.800 -0.676 0.000 2.314 273 Q HA 0.367 4.710 4.340 0.004 0.000 0.258 273 Q C 0.162 175.976 176.000 -0.309 0.000 0.954 273 Q CA 0.126 55.670 55.803 -0.432 0.000 0.890 273 Q CB 1.163 29.619 28.738 -0.472 0.000 1.210 273 Q HN 0.410 nan 8.270 nan 0.000 0.410 274 K N 2.708 122.923 120.400 -0.307 0.000 2.339 274 K HA 0.316 4.639 4.320 0.004 0.000 0.286 274 K C -0.291 176.134 176.600 -0.292 0.000 1.050 274 K CA -0.097 55.916 56.287 -0.455 0.000 0.956 274 K CB 0.122 32.386 32.500 -0.393 0.000 0.990 274 K HN 0.516 nan 8.250 nan 0.000 0.475 275 I N -1.841 118.553 120.570 -0.294 0.000 3.466 275 I HA 0.457 4.629 4.170 0.004 0.000 0.311 275 I C -1.031 174.973 176.117 -0.189 0.000 1.155 275 I CA -0.899 60.288 61.300 -0.188 0.000 0.959 275 I CB 1.569 39.482 38.000 -0.145 0.000 1.332 275 I HN 0.344 nan 8.210 nan 0.000 0.483 276 D N 1.557 121.867 120.400 -0.150 0.000 2.505 276 D HA 0.400 5.043 4.640 0.004 0.000 0.249 276 D C -2.120 174.053 176.300 -0.211 0.000 1.082 276 D CA -2.011 51.889 54.000 -0.166 0.000 0.839 276 D CB 2.896 43.637 40.800 -0.099 0.000 1.317 276 D HN 0.422 nan 8.370 nan 0.000 0.497 277 P HA -0.106 nan 4.420 nan 0.000 0.223 277 P C 0.355 177.520 177.300 -0.225 0.000 1.144 277 P CA 0.878 63.614 63.100 -0.605 0.000 0.783 277 P CB 0.599 31.342 31.700 -1.595 0.000 0.771 278 D N -0.928 119.440 120.400 -0.054 0.000 2.354 278 D HA 0.005 4.647 4.640 0.004 0.000 0.209 278 D C 1.481 177.836 176.300 0.091 0.000 1.015 278 D CA 1.176 55.266 54.000 0.150 0.000 0.867 278 D CB 0.129 41.043 40.800 0.190 0.000 0.933 278 D HN 0.333 nan 8.370 nan 0.000 0.520 279 T N -2.182 112.388 114.554 0.027 0.000 3.058 279 T HA 0.239 4.592 4.350 0.004 0.000 0.278 279 T C 0.798 175.510 174.700 0.019 0.000 0.974 279 T CA -0.421 61.695 62.100 0.027 0.000 0.893 279 T CB 0.272 69.149 68.868 0.015 0.000 1.138 279 T HN 0.003 nan 8.240 nan 0.000 0.529 280 I N 2.537 123.109 120.570 0.004 0.000 2.752 280 I HA 0.195 4.368 4.170 0.004 0.000 0.287 280 I C 0.068 176.212 176.117 0.045 0.000 1.188 280 I CA -0.249 61.058 61.300 0.012 0.000 1.427 280 I CB 0.606 38.592 38.000 -0.022 0.000 1.365 280 I HN 0.267 nan 8.210 nan 0.000 0.585 281 N N 6.119 124.863 118.700 0.073 0.000 2.420 281 N HA 0.210 4.953 4.740 0.004 0.000 0.249 281 N C 0.105 175.668 175.510 0.087 0.000 1.033 281 N CA -0.595 52.496 53.050 0.067 0.000 0.944 281 N CB 0.539 39.055 38.487 0.048 0.000 1.113 281 N HN 0.551 nan 8.380 nan 0.000 0.502 282 R N 1.916 122.459 120.500 0.072 0.000 2.363 282 R HA 0.021 4.363 4.340 0.004 0.000 0.236 282 R C -0.231 176.134 176.300 0.108 0.000 0.966 282 R CA 0.129 56.284 56.100 0.092 0.000 1.100 282 R CB 0.040 30.383 30.300 0.071 0.000 1.125 282 R HN 0.629 nan 8.270 nan 0.000 0.514 283 E N 1.141 121.397 120.200 0.094 0.000 2.174 283 E HA 0.059 4.411 4.350 0.004 0.000 0.282 283 E C -1.147 175.543 176.600 0.149 0.000 0.992 283 E CA -0.640 55.825 56.400 0.108 0.000 0.803 283 E CB 0.660 30.394 29.700 0.056 0.000 1.090 283 E HN -0.042 nan 8.360 nan 0.000 0.396 284 F N 4.171 124.157 119.950 0.061 0.000 2.456 284 F HA 0.387 4.916 4.527 0.004 0.000 0.358 284 F C 1.175 177.016 175.800 0.068 0.000 1.095 284 F CA 1.379 59.426 58.000 0.077 0.000 1.216 284 F CB 0.849 39.888 39.000 0.065 0.000 1.125 284 F HN 0.710 nan 8.300 nan 0.000 0.549 285 G N 3.340 111.883 108.800 -0.428 0.000 2.201 285 G HA2 -0.276 3.687 3.960 0.004 0.000 0.212 285 G HA3 -0.276 3.687 3.960 0.004 0.000 0.212 285 G C 0.758 175.595 174.900 -0.105 0.000 0.994 285 G CA 0.265 45.245 45.100 -0.199 0.000 0.644 285 G HN 1.434 nan 8.290 nan 0.000 0.508 286 V N -2.458 117.382 119.914 -0.124 0.000 2.913 286 V HA 0.310 4.432 4.120 0.004 0.000 0.260 286 V C 1.092 176.997 176.094 -0.316 0.000 1.098 286 V CA 1.031 63.199 62.300 -0.221 0.000 1.121 286 V CB -0.738 30.894 31.823 -0.318 0.000 0.714 286 V HN 0.416 nan 8.190 nan 0.000 0.487 287 Y N 1.127 121.378 120.300 -0.081 0.000 2.352 287 Y HA 0.543 5.095 4.550 0.004 0.000 0.339 287 Y C -1.253 174.615 175.900 -0.053 0.000 0.992 287 Y CA -2.396 55.678 58.100 -0.044 0.000 1.100 287 Y CB 1.702 40.150 38.460 -0.020 0.000 1.192 287 Y HN -0.101 nan 8.280 nan 0.000 0.458 288 P HA -0.161 nan 4.420 nan 0.000 0.219 288 P C 0.347 177.693 177.300 0.077 0.000 1.146 288 P CA 1.476 64.620 63.100 0.073 0.000 0.808 288 P CB 0.510 32.247 31.700 0.061 0.000 0.779 289 E N 0.117 120.384 120.200 0.112 0.000 2.153 289 E HA -0.155 4.198 4.350 0.004 0.000 0.194 289 E C 1.732 178.398 176.600 0.110 0.000 0.988 289 E CA 1.021 57.485 56.400 0.107 0.000 0.811 289 E CB -0.774 29.010 29.700 0.139 0.000 0.746 289 E HN 0.244 nan 8.360 nan 0.000 0.466 290 D N 0.587 121.002 120.400 0.024 0.000 2.127 290 D HA -0.239 4.404 4.640 0.004 0.000 0.190 290 D C 1.860 178.156 176.300 -0.007 0.000 1.000 290 D CA 1.591 55.485 54.000 -0.176 0.000 0.839 290 D CB -0.142 40.235 40.800 -0.706 0.000 0.955 290 D HN 0.323 nan 8.370 nan 0.000 0.446 291 E N -0.176 120.059 120.200 0.060 0.000 2.166 291 E HA -0.075 4.277 4.350 0.004 0.000 0.192 291 E C 2.030 178.774 176.600 0.240 0.000 0.967 291 E CA 0.758 57.353 56.400 0.325 0.000 0.840 291 E CB 0.168 30.079 29.700 0.352 0.000 0.795 291 E HN 0.221 nan 8.360 nan 0.000 0.470 292 S N 0.501 116.285 115.700 0.140 0.000 2.368 292 S HA -0.180 4.292 4.470 0.004 0.000 0.225 292 S C 1.682 176.324 174.600 0.070 0.000 1.030 292 S CA 1.513 59.767 58.200 0.090 0.000 0.999 292 S CB -0.707 62.527 63.200 0.057 0.000 0.844 292 S HN 0.306 nan 8.310 nan 0.000 0.459 293 N N 1.344 120.094 118.700 0.084 0.000 2.166 293 N HA 0.032 4.774 4.740 0.004 0.000 0.186 293 N C 1.752 177.304 175.510 0.069 0.000 1.019 293 N CA 1.433 54.505 53.050 0.036 0.000 0.856 293 N CB -0.343 38.192 38.487 0.080 0.000 0.993 293 N HN 0.391 nan 8.380 nan 0.000 0.426 294 L N 0.587 121.900 121.223 0.149 0.000 2.044 294 L HA -0.075 4.268 4.340 0.004 0.000 0.205 294 L C 2.338 179.202 176.870 -0.011 0.000 1.075 294 L CA 1.023 55.947 54.840 0.139 0.000 0.747 294 L CB -0.354 41.887 42.059 0.304 0.000 0.903 294 L HN 0.107 nan 8.230 nan 0.000 0.435 295 R N 0.156 120.632 120.500 -0.041 0.000 2.120 295 R HA -0.119 4.223 4.340 0.004 0.000 0.234 295 R C 2.396 178.637 176.300 -0.100 0.000 1.123 295 R CA 1.162 57.178 56.100 -0.139 0.000 0.975 295 R CB -0.441 29.822 30.300 -0.062 0.000 0.866 295 R HN 0.362 nan 8.270 nan 0.000 0.446 296 A N 0.684 123.476 122.820 -0.047 0.000 1.933 296 A HA -0.196 4.127 4.320 0.004 0.000 0.218 296 A C 1.898 179.430 177.584 -0.088 0.000 1.175 296 A CA 1.095 53.095 52.037 -0.060 0.000 0.628 296 A CB -0.505 18.477 19.000 -0.029 0.000 0.814 296 A HN 0.381 nan 8.150 nan 0.000 0.444 297 F N 0.431 120.234 119.950 -0.245 0.000 2.128 297 F HA -0.027 4.502 4.527 0.004 0.000 0.295 297 F C 1.885 177.599 175.800 -0.142 0.000 1.100 297 F CA 1.466 59.290 58.000 -0.292 0.000 1.260 297 F CB -0.234 38.334 39.000 -0.719 0.000 1.009 297 F HN 0.125 nan 8.300 nan 0.000 0.476 298 L N 0.702 121.867 121.223 -0.097 0.000 2.017 298 L HA -0.233 4.110 4.340 0.004 0.000 0.208 298 L C 2.571 179.280 176.870 -0.268 0.000 1.073 298 L CA 2.041 56.761 54.840 -0.199 0.000 0.745 298 L CB -1.193 40.704 42.059 -0.271 0.000 0.894 298 L HN 0.304 nan 8.230 nan 0.000 0.432 299 E N 0.229 120.283 120.200 -0.244 0.000 2.209 299 E HA -0.291 4.061 4.350 0.004 0.000 0.196 299 E C 1.871 178.293 176.600 -0.298 0.000 0.993 299 E CA 1.501 57.765 56.400 -0.226 0.000 0.819 299 E CB -0.162 29.433 29.700 -0.176 0.000 0.745 299 E HN 0.473 nan 8.360 nan 0.000 0.477 300 E N 0.253 120.196 120.200 -0.428 0.000 2.102 300 E HA -0.069 4.284 4.350 0.004 0.000 0.190 300 E C 1.100 177.192 176.600 -0.847 0.000 0.971 300 E CA 0.978 56.980 56.400 -0.663 0.000 0.821 300 E CB -0.079 29.105 29.700 -0.859 0.000 0.777 300 E HN 0.438 nan 8.360 nan 0.000 0.460 301 Y N -0.983 118.987 120.300 -0.549 0.000 2.498 301 Y HA 0.413 4.966 4.550 0.004 0.000 0.259 301 Y C 0.633 176.354 175.900 -0.298 0.000 1.086 301 Y CA 0.228 58.021 58.100 -0.512 0.000 1.287 301 Y CB 0.676 38.651 38.460 -0.809 0.000 1.146 301 Y HN -0.080 nan 8.280 nan 0.000 0.523 302 M N 1.322 120.839 119.600 -0.139 0.000 3.600 302 M HA 0.223 4.706 4.480 0.004 0.000 0.397 302 M C -2.233 174.022 176.300 -0.074 0.000 1.860 302 M CA -1.089 54.225 55.300 0.023 0.000 0.514 302 M CB 1.493 34.144 32.600 0.086 0.000 1.473 302 M HN -0.189 nan 8.290 nan 0.000 0.485 303 P HA -0.152 nan 4.420 nan 0.000 0.217 303 P C 1.300 178.561 177.300 -0.065 0.000 1.148 303 P CA 1.742 64.782 63.100 -0.099 0.000 0.828 303 P CB 0.085 31.729 31.700 -0.094 0.000 0.783 304 G N -0.266 108.570 108.800 0.059 0.000 2.679 304 G HA2 0.038 4.000 3.960 0.004 0.000 0.212 304 G HA3 0.038 4.000 3.960 0.004 0.000 0.212 304 G C 1.357 176.159 174.900 -0.163 0.000 1.137 304 G CA 0.589 45.761 45.100 0.119 0.000 0.787 304 G HN 0.435 nan 8.290 nan 0.000 0.534 305 A N -0.170 122.324 122.820 -0.543 0.000 2.503 305 A HA 0.301 4.623 4.320 0.004 0.000 0.263 305 A C 1.071 178.437 177.584 -0.363 0.000 1.258 305 A CA -0.381 51.236 52.037 -0.700 0.000 0.936 305 A CB -0.261 18.026 19.000 -1.187 0.000 1.070 305 A HN 0.343 nan 8.150 nan 0.000 0.522 306 N N 0.607 119.146 118.700 -0.268 0.000 2.597 306 N HA 0.206 4.949 4.740 0.004 0.000 0.269 306 N C 0.773 176.233 175.510 -0.083 0.000 1.204 306 N CA 0.039 52.941 53.050 -0.247 0.000 0.947 306 N CB 0.021 38.383 38.487 -0.208 0.000 1.258 306 N HN 0.434 nan 8.380 nan 0.000 0.508 307 G N -0.026 108.779 108.800 0.008 0.000 2.509 307 G HA2 0.029 3.991 3.960 0.004 0.000 0.269 307 G HA3 0.029 3.991 3.960 0.004 0.000 0.269 307 G C -0.363 174.648 174.900 0.186 0.000 1.416 307 G CA -0.429 44.719 45.100 0.079 0.000 1.052 307 G HN 0.374 nan 8.290 nan 0.000 0.542 308 E N -0.878 119.399 120.200 0.128 0.000 2.414 308 E HA 0.088 4.440 4.350 0.004 0.000 0.263 308 E C -0.339 176.323 176.600 0.102 0.000 1.000 308 E CA -0.554 55.914 56.400 0.114 0.000 0.914 308 E CB 0.615 30.349 29.700 0.056 0.000 0.948 308 E HN 0.227 nan 8.360 nan 0.000 0.444 309 L N 5.205 126.458 121.223 0.050 0.000 2.500 309 L HA 0.028 4.371 4.340 0.004 0.000 0.272 309 L C 0.459 177.229 176.870 -0.166 0.000 1.149 309 L CA 0.811 55.535 54.840 -0.192 0.000 0.897 309 L CB 0.395 42.357 42.059 -0.162 0.000 1.178 309 L HN 0.560 nan 8.230 nan 0.000 0.473 310 K N 4.372 124.653 120.400 -0.197 0.000 2.242 310 K HA 0.180 4.502 4.320 0.004 0.000 0.200 310 K C 0.363 176.853 176.600 -0.183 0.000 1.050 310 K CA 0.302 56.508 56.287 -0.135 0.000 0.981 310 K CB 0.362 32.813 32.500 -0.083 0.000 0.795 310 K HN 0.607 nan 8.250 nan 0.000 0.477 311 R N -0.330 120.033 120.500 -0.229 0.000 2.664 311 R HA 0.349 4.691 4.340 0.004 0.000 0.266 311 R C -1.792 174.334 176.300 -0.289 0.000 1.046 311 R CA -0.575 55.381 56.100 -0.241 0.000 0.885 311 R CB 1.743 31.822 30.300 -0.368 0.000 1.254 311 R HN 0.145 nan 8.270 nan 0.000 0.465 312 G N 0.645 109.233 108.800 -0.354 0.000 2.619 312 G HA2 0.786 4.749 3.960 0.004 0.000 0.296 312 G HA3 0.786 4.749 3.960 0.004 0.000 0.296 312 G C -1.765 173.071 174.900 -0.107 0.000 1.334 312 G CA -0.287 44.438 45.100 -0.626 0.000 0.934 312 G HN 0.694 nan 8.290 nan 0.000 0.476 313 A N -0.062 122.798 122.820 0.066 0.000 2.515 313 A HA 0.790 5.112 4.320 0.004 0.000 0.298 313 A C -1.337 176.399 177.584 0.253 0.000 1.059 313 A CA -0.557 51.592 52.037 0.188 0.000 0.698 313 A CB 2.053 21.145 19.000 0.153 0.000 1.289 313 A HN 1.301 nan 8.150 nan 0.000 0.404 314 V N 0.932 121.001 119.914 0.258 0.000 2.409 314 V HA 0.588 4.711 4.120 0.004 0.000 0.291 314 V C -0.040 176.167 176.094 0.188 0.000 1.020 314 V CA -0.475 61.945 62.300 0.200 0.000 0.848 314 V CB 0.732 32.667 31.823 0.187 0.000 0.990 314 V HN 1.270 nan 8.190 nan 0.000 0.430 315 C N 6.356 125.673 119.300 0.029 0.000 3.161 315 C HA 0.870 5.333 4.460 0.004 0.000 0.330 315 C C -0.718 174.264 174.990 -0.013 0.000 1.396 315 C CA -0.660 58.345 59.018 -0.022 0.000 1.536 315 C CB 2.021 29.576 27.740 -0.309 0.000 1.978 315 C HN 0.880 nan 8.230 nan 0.000 0.454 316 M N 2.493 122.120 119.600 0.045 0.000 2.530 316 M HA 0.514 4.996 4.480 0.004 0.000 0.307 316 M C -1.609 174.840 176.300 0.248 0.000 1.161 316 M CA -0.385 54.950 55.300 0.059 0.000 0.903 316 M CB 1.990 34.606 32.600 0.027 0.000 1.711 316 M HN 0.584 nan 8.290 nan 0.000 0.451 317 Y N 0.226 120.567 120.300 0.067 0.000 2.457 317 Y HA 0.584 5.137 4.550 0.004 0.000 0.333 317 Y C 0.074 176.056 175.900 0.137 0.000 1.119 317 Y CA -1.571 56.589 58.100 0.099 0.000 1.143 317 Y CB 2.205 40.693 38.460 0.047 0.000 1.230 317 Y HN 0.499 nan 8.280 nan 0.000 0.469 318 T N 3.695 118.427 114.554 0.295 0.000 2.963 318 T HA 0.346 4.698 4.350 0.004 0.000 0.328 318 T C -0.428 174.388 174.700 0.194 0.000 1.048 318 T CA -0.895 61.332 62.100 0.211 0.000 1.033 318 T CB 0.230 69.192 68.868 0.158 0.000 1.010 318 T HN 0.301 nan 8.240 nan 0.000 0.469 319 K N 2.471 123.014 120.400 0.237 0.000 2.143 319 K HA 0.581 4.903 4.320 0.004 0.000 0.272 319 K C 0.761 177.437 176.600 0.126 0.000 1.001 319 K CA -0.736 55.658 56.287 0.179 0.000 0.915 319 K CB 1.124 33.744 32.500 0.199 0.000 1.047 319 K HN 0.611 nan 8.250 nan 0.000 0.458 320 T N -1.088 113.522 114.554 0.092 0.000 2.912 320 T HA 0.271 4.623 4.350 0.004 0.000 0.280 320 T C 1.491 176.224 174.700 0.056 0.000 0.989 320 T CA -0.898 61.242 62.100 0.067 0.000 0.995 320 T CB 0.642 69.550 68.868 0.067 0.000 1.077 320 T HN 0.428 nan 8.240 nan 0.000 0.531 321 L N 0.627 121.877 121.223 0.044 0.000 2.083 321 L HA -0.043 4.299 4.340 0.004 0.000 0.209 321 L C 2.034 178.911 176.870 0.011 0.000 1.083 321 L CA 1.716 56.575 54.840 0.031 0.000 0.752 321 L CB -0.550 41.526 42.059 0.029 0.000 0.899 321 L HN 0.826 nan 8.230 nan 0.000 0.433 322 D N -1.742 118.666 120.400 0.014 0.000 2.349 322 D HA -0.065 4.577 4.640 0.004 0.000 0.214 322 D C 0.540 176.721 176.300 -0.198 0.000 1.063 322 D CA -0.095 53.885 54.000 -0.034 0.000 0.847 322 D CB -0.056 40.795 40.800 0.085 0.000 0.933 322 D HN 0.257 nan 8.370 nan 0.000 0.513 323 E N -0.622 119.526 120.200 -0.088 0.000 3.170 323 E HA -0.203 4.150 4.350 0.004 0.000 0.284 323 E C -0.458 176.144 176.600 0.003 0.000 0.967 323 E CA 0.597 56.968 56.400 -0.049 0.000 0.919 323 E CB -1.176 28.459 29.700 -0.109 0.000 1.469 323 E HN 0.564 nan 8.360 nan 0.000 0.444 324 H N -0.772 118.406 119.070 0.180 0.000 2.502 324 H HA 0.316 4.875 4.556 0.004 0.000 0.338 324 H C 0.726 176.155 175.328 0.168 0.000 1.155 324 H CA -0.469 55.684 56.048 0.175 0.000 1.237 324 H CB 0.492 30.340 29.762 0.145 0.000 1.534 324 H HN -0.136 nan 8.280 nan 0.000 0.523 325 F N 0.484 120.582 119.950 0.247 0.000 2.426 325 F HA 0.206 4.735 4.527 0.004 0.000 0.309 325 F C 1.017 176.710 175.800 -0.178 0.000 1.246 325 F CA -0.496 57.303 58.000 -0.334 0.000 1.229 325 F CB 0.045 38.479 39.000 -0.943 0.000 1.255 325 F HN 0.235 nan 8.300 nan 0.000 0.558 326 I N 2.386 122.840 120.570 -0.192 0.000 2.411 326 I HA 0.358 4.530 4.170 0.004 0.000 0.284 326 I C -0.976 175.055 176.117 -0.144 0.000 1.012 326 I CA -0.070 61.174 61.300 -0.092 0.000 1.119 326 I CB 1.010 38.949 38.000 -0.102 0.000 1.261 326 I HN 0.307 nan 8.210 nan 0.000 0.448 327 I N 5.709 126.267 120.570 -0.020 0.000 2.531 327 I HA 0.459 4.632 4.170 0.004 0.000 0.283 327 I C -1.175 174.965 176.117 0.038 0.000 1.083 327 I CA -0.204 61.089 61.300 -0.013 0.000 1.071 327 I CB 1.564 39.539 38.000 -0.042 0.000 1.210 327 I HN 0.473 nan 8.210 nan 0.000 0.450 328 D N 4.650 125.059 120.400 0.015 0.000 2.764 328 D HA 0.439 5.081 4.640 0.004 0.000 0.293 328 D C -1.373 174.937 176.300 0.016 0.000 1.287 328 D CA -0.393 53.619 54.000 0.019 0.000 0.768 328 D CB 1.823 42.630 40.800 0.012 0.000 1.288 328 D HN 0.201 nan 8.370 nan 0.000 0.426 329 L N 1.461 122.699 121.223 0.025 0.000 2.399 329 L HA 0.266 4.608 4.340 0.004 0.000 0.266 329 L C 0.728 177.641 176.870 0.072 0.000 1.114 329 L CA -0.729 54.142 54.840 0.051 0.000 0.804 329 L CB 0.776 42.866 42.059 0.051 0.000 1.146 329 L HN 0.453 nan 8.230 nan 0.000 0.451 330 H N 5.081 124.156 119.070 0.009 0.000 3.004 330 H HA 0.024 4.582 4.556 0.004 0.000 0.316 330 H C -1.700 173.622 175.328 -0.011 0.000 1.014 330 H CA -1.560 54.496 56.048 0.013 0.000 1.454 330 H CB 1.296 31.098 29.762 0.067 0.000 1.472 330 H HN 0.342 nan 8.280 nan 0.000 0.571 331 P HA -0.163 nan 4.420 nan 0.000 0.218 331 P C 0.303 177.656 177.300 0.088 0.000 1.146 331 P CA 1.438 64.577 63.100 0.064 0.000 0.813 331 P CB 0.395 32.078 31.700 -0.027 0.000 0.778 332 E N -2.055 118.267 120.200 0.202 0.000 2.473 332 E HA 0.048 4.400 4.350 0.004 0.000 0.204 332 E C 0.170 176.377 176.600 -0.655 0.000 0.994 332 E CA 0.087 56.319 56.400 -0.281 0.000 0.945 332 E CB 0.157 29.577 29.700 -0.468 0.000 0.990 332 E HN 0.475 nan 8.360 nan 0.000 0.493 333 H N 0.118 119.170 119.070 -0.029 0.000 3.078 333 H HA 0.111 4.669 4.556 0.004 0.000 0.319 333 H C 0.536 175.860 175.328 -0.006 0.000 0.995 333 H CA -0.361 55.631 56.048 -0.093 0.000 1.417 333 H CB 1.681 31.286 29.762 -0.262 0.000 1.598 333 H HN 0.017 nan 8.280 nan 0.000 0.515 334 S N 1.841 117.595 115.700 0.090 0.000 2.507 334 S HA -0.167 4.305 4.470 0.004 0.000 0.235 334 S C 1.154 175.790 174.600 0.061 0.000 0.988 334 S CA 0.836 59.075 58.200 0.065 0.000 0.944 334 S CB -0.142 63.082 63.200 0.041 0.000 0.762 334 S HN 0.617 nan 8.310 nan 0.000 0.526 335 N N 0.956 119.695 118.700 0.066 0.000 2.314 335 N HA 0.137 4.879 4.740 0.004 0.000 0.200 335 N C -0.417 175.105 175.510 0.020 0.000 1.135 335 N CA -0.181 52.891 53.050 0.036 0.000 0.835 335 N CB 0.065 38.569 38.487 0.028 0.000 0.989 335 N HN 0.333 nan 8.380 nan 0.000 0.478 336 V N 0.679 120.619 119.914 0.043 0.000 2.588 336 V HA 0.449 4.572 4.120 0.004 0.000 0.304 336 V C -0.511 175.615 176.094 0.053 0.000 1.042 336 V CA -0.943 61.372 62.300 0.025 0.000 0.877 336 V CB 2.137 33.971 31.823 0.018 0.000 0.996 336 V HN -0.073 nan 8.190 nan 0.000 0.425 337 V N 5.431 125.355 119.914 0.016 0.000 2.555 337 V HA 0.580 4.703 4.120 0.004 0.000 0.302 337 V C -0.478 175.617 176.094 0.002 0.000 1.038 337 V CA -0.623 61.685 62.300 0.015 0.000 0.887 337 V CB 1.990 33.813 31.823 0.001 0.000 0.991 337 V HN 0.584 nan 8.190 nan 0.000 0.434 338 I N 3.255 123.827 120.570 0.003 0.000 2.474 338 I HA 0.769 4.942 4.170 0.004 0.000 0.294 338 I C 0.176 176.293 176.117 0.000 0.000 1.005 338 I CA -0.648 60.647 61.300 -0.008 0.000 1.113 338 I CB 1.683 39.664 38.000 -0.031 0.000 1.289 338 I HN 0.753 nan 8.210 nan 0.000 0.436 339 A N 4.997 127.836 122.820 0.033 0.000 2.410 339 A HA 0.899 5.222 4.320 0.004 0.000 0.289 339 A C -0.478 177.181 177.584 0.125 0.000 1.200 339 A CA -0.296 51.800 52.037 0.099 0.000 0.751 339 A CB 1.118 20.232 19.000 0.189 0.000 1.161 339 A HN 0.943 nan 8.150 nan 0.000 0.459 340 A N 0.821 123.552 122.820 -0.149 0.000 2.588 340 A HA 0.846 5.168 4.320 0.004 0.000 0.290 340 A C 0.700 178.027 177.584 -0.427 0.000 1.136 340 A CA -0.034 51.919 52.037 -0.138 0.000 0.681 340 A CB 0.242 19.228 19.000 -0.024 0.000 1.282 340 A HN 2.562 nan 8.150 nan 0.000 0.421 341 G N -1.101 107.602 108.800 -0.161 0.000 2.338 341 G HA2 -0.214 3.748 3.960 0.004 0.000 0.296 341 G HA3 -0.214 3.748 3.960 0.004 0.000 0.296 341 G C 0.153 174.953 174.900 -0.167 0.000 1.040 341 G CA 0.730 45.768 45.100 -0.103 0.000 1.004 341 G HN 0.989 nan 8.290 nan 0.000 0.509 342 F N 0.960 120.902 119.950 -0.013 0.000 2.722 342 F HA 0.135 4.665 4.527 0.004 0.000 0.298 342 F C 1.998 177.824 175.800 0.043 0.000 1.175 342 F CA 0.833 58.731 58.000 -0.169 0.000 1.462 342 F CB 0.022 38.722 39.000 -0.500 0.000 1.111 342 F HN 0.356 nan 8.300 nan 0.000 0.592 343 S N 0.446 116.261 115.700 0.191 0.000 3.425 343 S HA -0.198 4.274 4.470 0.004 0.000 0.377 343 S C 1.553 176.174 174.600 0.036 0.000 0.989 343 S CA 0.626 58.924 58.200 0.165 0.000 1.183 343 S CB -1.895 61.449 63.200 0.241 0.000 0.908 343 S HN 1.041 nan 8.310 nan 0.000 0.472 344 G N 0.713 109.360 108.800 -0.256 0.000 2.148 344 G HA2 -0.309 3.653 3.960 0.004 0.000 0.254 344 G HA3 -0.309 3.653 3.960 0.004 0.000 0.254 344 G C -0.111 174.697 174.900 -0.152 0.000 0.981 344 G CA 0.971 45.512 45.100 -0.933 0.000 0.670 344 G HN 1.668 nan 8.290 nan 0.000 0.528 345 H N -4.531 114.580 119.070 0.067 0.000 3.204 345 H HA 0.505 5.064 4.556 0.004 0.000 0.240 345 H C 1.400 177.026 175.328 0.496 0.000 1.259 345 H CA 0.367 56.570 56.048 0.259 0.000 0.991 345 H CB 0.097 30.072 29.762 0.354 0.000 2.583 345 H HN 0.347 nan 8.280 nan 0.000 0.638 346 G N -0.219 108.652 108.800 0.118 0.000 2.796 346 G HA2 -0.087 3.876 3.960 0.004 0.000 0.210 346 G HA3 -0.087 3.876 3.960 0.004 0.000 0.210 346 G C 0.930 175.779 174.900 -0.085 0.000 1.146 346 G CA -0.028 45.015 45.100 -0.095 0.000 0.779 346 G HN 0.351 nan 8.290 nan 0.000 0.535 347 F N 2.885 122.787 119.950 -0.079 0.000 2.126 347 F HA -0.133 4.396 4.527 0.004 0.000 0.299 347 F C 2.854 178.676 175.800 0.037 0.000 1.096 347 F CA 2.097 60.062 58.000 -0.058 0.000 1.255 347 F CB 0.113 39.075 39.000 -0.063 0.000 0.997 347 F HN 0.226 nan 8.300 nan 0.000 0.479 348 K N -0.855 119.577 120.400 0.054 0.000 2.218 348 K HA -0.231 4.091 4.320 0.004 0.000 0.205 348 K C 1.569 178.117 176.600 -0.087 0.000 1.046 348 K CA 2.093 58.360 56.287 -0.033 0.000 0.933 348 K CB -1.037 31.306 32.500 -0.261 0.000 0.728 348 K HN 0.319 nan 8.250 nan 0.000 0.454 349 F N 2.153 122.098 119.950 -0.008 0.000 2.776 349 F HA 0.078 4.608 4.527 0.004 0.000 0.300 349 F C 2.432 178.060 175.800 -0.287 0.000 1.116 349 F CA 0.463 58.400 58.000 -0.106 0.000 1.375 349 F CB 0.080 39.050 39.000 -0.050 0.000 1.109 349 F HN 0.136 nan 8.300 nan 0.000 0.585 350 S N -0.014 115.541 115.700 -0.241 0.000 2.387 350 S HA -0.280 4.193 4.470 0.004 0.000 0.230 350 S C 2.258 176.623 174.600 -0.390 0.000 1.035 350 S CA 1.614 59.570 58.200 -0.406 0.000 1.014 350 S CB -1.185 61.645 63.200 -0.616 0.000 0.836 350 S HN 0.456 nan 8.310 nan 0.000 0.466 351 S N 2.123 117.464 115.700 -0.597 0.000 2.355 351 S HA 0.063 4.535 4.470 0.004 0.000 0.222 351 S C 2.152 176.466 174.600 -0.476 0.000 1.031 351 S CA 0.941 58.678 58.200 -0.771 0.000 0.993 351 S CB -1.616 60.600 63.200 -1.639 0.000 0.859 351 S HN 0.683 nan 8.310 nan 0.000 0.453 352 G N 1.219 109.785 108.800 -0.390 0.000 2.408 352 G HA2 -0.075 3.887 3.960 0.004 0.000 0.217 352 G HA3 -0.075 3.887 3.960 0.004 0.000 0.217 352 G C 1.441 176.157 174.900 -0.306 0.000 1.150 352 G CA 0.881 45.815 45.100 -0.277 0.000 0.776 352 G HN 0.470 nan 8.290 nan 0.000 0.542 353 V N 1.548 121.306 119.914 -0.260 0.000 2.427 353 V HA -0.055 4.067 4.120 0.004 0.000 0.248 353 V C 3.115 179.070 176.094 -0.233 0.000 1.051 353 V CA 1.852 64.006 62.300 -0.243 0.000 1.048 353 V CB -0.889 30.783 31.823 -0.251 0.000 0.666 353 V HN 0.430 nan 8.190 nan 0.000 0.456 354 G N -0.472 108.169 108.800 -0.264 0.000 2.442 354 G HA2 -0.312 3.651 3.960 0.004 0.000 0.219 354 G HA3 -0.312 3.651 3.960 0.004 0.000 0.219 354 G C 1.520 176.306 174.900 -0.191 0.000 1.141 354 G CA 1.028 45.983 45.100 -0.243 0.000 0.763 354 G HN 0.601 nan 8.290 nan 0.000 0.554 355 E N -0.098 119.985 120.200 -0.195 0.000 2.072 355 E HA -0.089 4.264 4.350 0.004 0.000 0.191 355 E C 2.595 179.125 176.600 -0.117 0.000 0.985 355 E CA 1.024 57.346 56.400 -0.131 0.000 0.801 355 E CB -0.115 29.525 29.700 -0.100 0.000 0.750 355 E HN 0.222 nan 8.360 nan 0.000 0.452 356 V N 1.422 121.218 119.914 -0.197 0.000 2.295 356 V HA -0.279 3.844 4.120 0.004 0.000 0.246 356 V C 2.494 178.543 176.094 -0.074 0.000 1.049 356 V CA 1.670 63.886 62.300 -0.140 0.000 1.024 356 V CB -0.468 31.238 31.823 -0.194 0.000 0.648 356 V HN 0.363 nan 8.190 nan 0.000 0.447 357 L N 0.741 121.910 121.223 -0.091 0.000 2.079 357 L HA -0.188 4.155 4.340 0.004 0.000 0.210 357 L C 2.757 179.593 176.870 -0.055 0.000 1.081 357 L CA 1.902 56.704 54.840 -0.064 0.000 0.752 357 L CB -0.826 41.187 42.059 -0.076 0.000 0.896 357 L HN 0.585 nan 8.230 nan 0.000 0.433 358 S N -0.551 115.107 115.700 -0.069 0.000 2.368 358 S HA -0.255 4.218 4.470 0.004 0.000 0.225 358 S C 1.887 176.466 174.600 -0.035 0.000 1.030 358 S CA 1.094 59.258 58.200 -0.060 0.000 0.999 358 S CB -0.423 62.731 63.200 -0.076 0.000 0.844 358 S HN 0.482 nan 8.310 nan 0.000 0.459 359 Q N 0.853 120.639 119.800 -0.023 0.000 2.079 359 Q HA 0.092 4.434 4.340 0.004 0.000 0.200 359 Q C 2.383 178.383 176.000 0.001 0.000 0.974 359 Q CA 1.460 57.261 55.803 -0.002 0.000 0.840 359 Q CB -0.449 28.304 28.738 0.025 0.000 0.898 359 Q HN 0.540 nan 8.270 nan 0.000 0.430 360 L N 0.105 121.327 121.223 -0.001 0.000 2.046 360 L HA -0.181 4.162 4.340 0.004 0.000 0.208 360 L C 2.518 179.389 176.870 0.003 0.000 1.077 360 L CA 0.963 55.806 54.840 0.005 0.000 0.747 360 L CB -0.595 41.466 42.059 0.004 0.000 0.896 360 L HN 0.228 nan 8.230 nan 0.000 0.432 361 A N 0.089 122.905 122.820 -0.007 0.000 1.902 361 A HA -0.149 4.174 4.320 0.004 0.000 0.217 361 A C 2.197 179.780 177.584 -0.001 0.000 1.181 361 A CA 1.477 53.511 52.037 -0.006 0.000 0.623 361 A CB -0.586 18.402 19.000 -0.019 0.000 0.818 361 A HN 0.378 nan 8.150 nan 0.000 0.443 362 L N -0.981 120.239 121.223 -0.005 0.000 2.209 362 L HA -0.028 4.315 4.340 0.004 0.000 0.207 362 L C 2.524 179.397 176.870 0.004 0.000 1.094 362 L CA 1.653 56.492 54.840 -0.001 0.000 0.790 362 L CB -0.266 41.788 42.059 -0.008 0.000 0.932 362 L HN 0.633 nan 8.230 nan 0.000 0.447 363 T N -5.327 109.229 114.554 0.004 0.000 2.975 363 T HA 0.287 4.639 4.350 0.004 0.000 0.261 363 T C 1.408 176.114 174.700 0.010 0.000 0.984 363 T CA 0.506 62.610 62.100 0.007 0.000 0.911 363 T CB 1.026 69.897 68.868 0.005 0.000 1.127 363 T HN 0.348 nan 8.240 nan 0.000 0.514 364 G N 1.453 110.260 108.800 0.012 0.000 2.184 364 G HA2 -0.231 3.732 3.960 0.004 0.000 0.264 364 G HA3 -0.231 3.732 3.960 0.004 0.000 0.264 364 G C -0.075 174.834 174.900 0.015 0.000 0.975 364 G CA 0.591 45.700 45.100 0.015 0.000 0.642 364 G HN 0.764 nan 8.290 nan 0.000 0.536 365 K N -1.167 119.242 120.400 0.014 0.000 2.495 365 K HA 0.766 5.088 4.320 0.004 0.000 0.268 365 K C -0.913 175.702 176.600 0.026 0.000 1.008 365 K CA -0.317 55.980 56.287 0.017 0.000 0.882 365 K CB 2.231 34.738 32.500 0.011 0.000 1.443 365 K HN 0.165 nan 8.250 nan 0.000 0.447 366 T N -0.350 114.227 114.554 0.038 0.000 2.916 366 T HA 0.117 4.469 4.350 0.004 0.000 0.305 366 T C 0.075 174.815 174.700 0.067 0.000 1.119 366 T CA -0.601 61.541 62.100 0.071 0.000 1.008 366 T CB 1.395 70.323 68.868 0.100 0.000 1.129 366 T HN 0.745 nan 8.240 nan 0.000 0.480 367 E N 1.490 121.729 120.200 0.064 0.000 2.347 367 E HA -0.028 4.324 4.350 0.004 0.000 0.196 367 E C -0.172 176.378 176.600 -0.083 0.000 1.008 367 E CA 0.604 56.983 56.400 -0.034 0.000 0.852 367 E CB -0.228 29.410 29.700 -0.103 0.000 0.783 367 E HN 0.652 nan 8.360 nan 0.000 0.505 368 H N 1.050 120.118 119.070 -0.003 0.000 2.551 368 H HA 0.139 4.697 4.556 0.004 0.000 0.358 368 H C -0.376 174.949 175.328 -0.004 0.000 1.151 368 H CA -0.272 55.778 56.048 0.002 0.000 1.374 368 H CB 0.756 30.528 29.762 0.016 0.000 1.473 368 H HN 0.016 nan 8.280 nan 0.000 0.574 369 D N 2.627 123.083 120.400 0.094 0.000 2.339 369 D HA 0.041 4.684 4.640 0.004 0.000 0.241 369 D C 0.353 176.652 176.300 -0.001 0.000 1.183 369 D CA -0.209 53.797 54.000 0.009 0.000 0.859 369 D CB 0.345 41.121 40.800 -0.040 0.000 1.067 369 D HN 0.671 nan 8.370 nan 0.000 0.484 370 I N 1.170 121.737 120.570 -0.003 0.000 3.833 370 I HA 0.112 4.284 4.170 0.004 0.000 0.328 370 I C 1.450 177.488 176.117 -0.132 0.000 1.554 370 I CA -0.549 60.771 61.300 0.034 0.000 1.116 370 I CB 0.268 38.386 38.000 0.197 0.000 1.182 370 I HN 0.120 nan 8.210 nan 0.000 0.459 371 S N 2.920 118.493 115.700 -0.211 0.000 2.374 371 S HA -0.242 4.231 4.470 0.004 0.000 0.227 371 S C 1.939 176.345 174.600 -0.323 0.000 1.037 371 S CA 1.662 59.734 58.200 -0.213 0.000 1.024 371 S CB -0.926 62.163 63.200 -0.184 0.000 0.861 371 S HN 0.781 nan 8.310 nan 0.000 0.456 372 I N -2.653 117.560 120.570 -0.595 0.000 3.083 372 I HA 0.155 4.327 4.170 0.004 0.000 0.273 372 I C 0.834 176.566 176.117 -0.642 0.000 1.297 372 I CA 0.842 61.716 61.300 -0.709 0.000 1.452 372 I CB -0.578 36.826 38.000 -0.993 0.000 1.078 372 I HN 0.076 nan 8.210 nan 0.000 0.484 373 F N 1.041 120.867 119.950 -0.207 0.000 2.641 373 F HA 0.328 4.858 4.527 0.004 0.000 0.302 373 F C 1.500 177.245 175.800 -0.092 0.000 1.098 373 F CA -0.916 57.001 58.000 -0.139 0.000 1.318 373 F CB -0.757 38.171 39.000 -0.120 0.000 1.035 373 F HN -0.044 nan 8.300 nan 0.000 0.551 374 S N 1.190 116.897 115.700 0.011 0.000 2.558 374 S HA -0.009 4.464 4.470 0.004 0.000 0.293 374 S C 1.477 176.080 174.600 0.004 0.000 1.292 374 S CA -0.275 57.924 58.200 -0.001 0.000 1.063 374 S CB 0.305 63.481 63.200 -0.040 0.000 0.831 374 S HN 0.439 nan 8.310 nan 0.000 0.499 375 I N 4.050 124.616 120.570 -0.007 0.000 3.111 375 I HA -0.008 4.164 4.170 0.004 0.000 0.272 375 I C 1.096 177.194 176.117 -0.031 0.000 1.268 375 I CA 0.805 62.090 61.300 -0.025 0.000 1.467 375 I CB -0.144 37.824 38.000 -0.053 0.000 1.087 375 I HN 0.726 nan 8.210 nan 0.000 0.467 376 N N 0.560 119.244 118.700 -0.027 0.000 2.280 376 N HA 0.037 4.779 4.740 0.004 0.000 0.192 376 N C 0.040 175.537 175.510 -0.022 0.000 1.109 376 N CA -0.349 52.685 53.050 -0.026 0.000 0.855 376 N CB 0.198 38.669 38.487 -0.026 0.000 0.974 376 N HN 0.302 nan 8.380 nan 0.000 0.482 377 R N 1.143 121.631 120.500 -0.020 0.000 2.623 377 R HA 0.141 4.484 4.340 0.004 0.000 0.271 377 R C -2.092 174.203 176.300 -0.008 0.000 1.043 377 R CA -1.020 55.068 56.100 -0.019 0.000 1.083 377 R CB 0.078 30.364 30.300 -0.024 0.000 0.974 377 R HN -0.120 nan 8.270 nan 0.000 0.436 378 P HA -0.214 nan 4.420 nan 0.000 0.215 378 P C 1.062 178.367 177.300 0.008 0.000 1.157 378 P CA 2.146 65.245 63.100 -0.001 0.000 0.874 378 P CB -0.020 31.678 31.700 -0.003 0.000 0.790 379 A N -1.284 121.546 122.820 0.017 0.000 2.125 379 A HA -0.143 4.180 4.320 0.004 0.000 0.219 379 A C 2.045 179.648 177.584 0.032 0.000 1.156 379 A CA 1.031 53.085 52.037 0.029 0.000 0.671 379 A CB -1.426 17.603 19.000 0.048 0.000 0.794 379 A HN 0.146 nan 8.150 nan 0.000 0.459 380 L N -1.572 119.668 121.223 0.028 0.000 2.179 380 L HA 0.086 4.428 4.340 0.004 0.000 0.208 380 L C 0.471 177.350 176.870 0.016 0.000 1.096 380 L CA 1.547 56.403 54.840 0.027 0.000 0.779 380 L CB -0.212 41.859 42.059 0.021 0.000 0.922 380 L HN 0.339 nan 8.230 nan 0.000 0.443 381 K N 0.709 121.115 120.400 0.010 0.000 3.161 381 K HA -0.192 4.130 4.320 0.004 0.000 0.270 381 K C 0.022 176.622 176.600 0.001 0.000 1.115 381 K CA 0.893 57.184 56.287 0.006 0.000 0.789 381 K CB -1.909 30.597 32.500 0.009 0.000 1.256 381 K HN 0.501 nan 8.250 nan 0.000 0.492 382 E N 1.207 121.404 120.200 -0.006 0.000 2.313 382 E HA 0.539 4.891 4.350 0.004 0.000 0.272 382 E C -0.188 176.402 176.600 -0.017 0.000 1.038 382 E CA 0.330 56.721 56.400 -0.015 0.000 0.863 382 E CB 1.200 30.884 29.700 -0.028 0.000 1.060 382 E HN 0.311 nan 8.360 nan 0.000 0.402 383 S N 2.967 118.657 115.700 -0.018 0.000 2.615 383 S HA 0.517 4.989 4.470 0.004 0.000 0.269 383 S C -0.784 173.810 174.600 -0.011 0.000 1.161 383 S CA -0.964 57.228 58.200 -0.013 0.000 0.817 383 S CB 0.666 63.864 63.200 -0.003 0.000 1.131 383 S HN 0.422 nan 8.310 nan 0.000 0.467 384 L N 1.476 122.698 121.223 -0.000 0.000 2.343 384 L HA 0.522 4.864 4.340 0.004 0.000 0.275 384 L C 0.581 177.465 176.870 0.024 0.000 1.056 384 L CA -0.704 54.146 54.840 0.016 0.000 0.804 384 L CB 1.563 43.635 42.059 0.022 0.000 1.203 384 L HN 0.778 nan 8.230 nan 0.000 0.440 385 Q N 0.000 119.823 119.800 0.038 0.000 2.315 385 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 385 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 385 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481