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 2gb0_1_B 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 KESLQKTTI 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 0.000 174.585 174.600 -0.024 0.000 1.055 1 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 1 S CB 0.000 63.156 63.200 -0.074 0.000 0.593 2 T N 2.262 116.819 114.554 0.005 0.000 2.779 2 T HA 0.500 4.851 4.350 0.001 0.000 0.280 2 T C -0.823 173.958 174.700 0.135 0.000 0.987 2 T CA -0.232 61.910 62.100 0.071 0.000 0.966 2 T CB 1.133 70.119 68.868 0.198 0.000 0.933 2 T HN 0.344 nan 8.240 nan 0.000 0.442 3 H N 2.010 121.012 119.070 -0.115 0.000 2.463 3 H HA 0.661 5.217 4.556 0.001 0.000 0.332 3 H C -1.258 173.886 175.328 -0.307 0.000 1.127 3 H CA -0.513 55.492 56.048 -0.072 0.000 1.238 3 H CB 0.488 30.216 29.762 -0.056 0.000 1.478 3 H HN 0.467 nan 8.280 nan 0.000 0.499 4 F N 1.430 121.054 119.950 -0.543 0.000 2.620 4 F HA 0.180 4.708 4.527 0.001 0.000 0.320 4 F C 0.945 176.467 175.800 -0.464 0.000 1.069 4 F CA -0.744 57.063 58.000 -0.323 0.000 0.953 4 F CB 1.817 40.712 39.000 -0.175 0.000 1.322 4 F HN 0.562 nan 8.300 nan 0.000 0.479 5 D N 0.143 120.559 120.400 0.026 0.000 2.103 5 D HA 0.047 4.688 4.640 0.001 0.000 0.199 5 D C -0.059 176.245 176.300 0.006 0.000 0.978 5 D CA 1.594 55.606 54.000 0.020 0.000 0.829 5 D CB 0.300 41.132 40.800 0.054 0.000 0.981 5 D HN 0.010 nan 8.370 nan 0.000 0.464 6 V N 0.992 120.922 119.914 0.025 0.000 2.760 6 V HA 0.375 4.495 4.120 0.001 0.000 0.309 6 V C -0.322 175.735 176.094 -0.062 0.000 1.077 6 V CA -0.747 61.545 62.300 -0.014 0.000 0.910 6 V CB 2.862 34.671 31.823 -0.024 0.000 1.008 6 V HN -0.103 nan 8.190 nan 0.000 0.424 7 I N 3.681 124.208 120.570 -0.072 0.000 2.404 7 I HA 0.536 4.707 4.170 0.001 0.000 0.293 7 I C -0.777 175.284 176.117 -0.093 0.000 0.992 7 I CA -0.875 60.344 61.300 -0.136 0.000 1.149 7 I CB 2.163 40.110 38.000 -0.089 0.000 1.315 7 I HN 0.285 nan 8.210 nan 0.000 0.446 8 V N 7.201 127.039 119.914 -0.127 0.000 2.384 8 V HA 0.306 4.426 4.120 0.001 0.000 0.287 8 V C -0.104 175.950 176.094 -0.066 0.000 1.020 8 V CA -0.679 61.574 62.300 -0.078 0.000 0.850 8 V CB 1.797 33.566 31.823 -0.089 0.000 0.987 8 V HN 0.364 nan 8.190 nan 0.000 0.436 9 V N 4.232 124.148 119.914 0.003 0.000 2.333 9 V HA 0.807 4.928 4.120 0.001 0.000 0.274 9 V C 0.659 176.777 176.094 0.039 0.000 1.028 9 V CA 0.341 62.659 62.300 0.031 0.000 0.851 9 V CB 0.806 32.729 31.823 0.166 0.000 1.000 9 V HN 1.241 nan 8.190 nan 0.000 0.456 10 G N 4.444 113.245 108.800 0.001 0.000 2.826 10 G HA2 0.188 4.149 3.960 0.001 0.000 0.623 10 G HA3 0.188 4.149 3.960 0.001 0.000 0.623 10 G C -0.112 174.807 174.900 0.032 0.000 1.127 10 G CA -0.306 44.817 45.100 0.038 0.000 1.165 10 G HN 1.420 nan 8.290 nan 0.000 0.504 11 A N 1.483 124.317 122.820 0.023 0.000 3.258 11 A HA 0.779 5.100 4.320 0.001 0.000 0.275 11 A C 1.365 178.968 177.584 0.032 0.000 1.452 11 A CA 1.103 53.143 52.037 0.005 0.000 1.120 11 A CB -0.185 18.798 19.000 -0.028 0.000 1.107 11 A HN 1.886 nan 8.150 nan 0.000 0.651 12 G N -0.365 108.472 108.800 0.062 0.000 2.945 12 G HA2 0.361 4.321 3.960 0.001 0.000 0.156 12 G HA3 0.361 4.321 3.960 0.001 0.000 0.156 12 G C 1.207 176.091 174.900 -0.026 0.000 1.375 12 G CA 0.610 45.731 45.100 0.035 0.000 1.039 12 G HN 0.320 nan 8.290 nan 0.000 0.586 13 S N 0.100 115.820 115.700 0.034 0.000 2.369 13 S HA -0.197 4.274 4.470 0.001 0.000 0.225 13 S C 2.457 176.986 174.600 -0.118 0.000 1.043 13 S CA 1.978 60.200 58.200 0.038 0.000 1.074 13 S CB -0.314 62.944 63.200 0.097 0.000 0.962 13 S HN 0.340 nan 8.310 nan 0.000 0.433 14 M N 0.909 120.401 119.600 -0.181 0.000 2.160 14 M HA 0.117 4.598 4.480 0.001 0.000 0.264 14 M C 2.612 178.825 176.300 -0.144 0.000 1.073 14 M CA 1.480 56.640 55.300 -0.233 0.000 1.142 14 M CB -2.220 30.215 32.600 -0.274 0.000 1.358 14 M HN 0.442 nan 8.290 nan 0.000 0.422 15 G N -0.117 108.637 108.800 -0.077 0.000 2.422 15 G HA2 -0.219 3.741 3.960 0.001 0.000 0.218 15 G HA3 -0.219 3.741 3.960 0.001 0.000 0.218 15 G C 1.596 176.446 174.900 -0.084 0.000 1.146 15 G CA 0.851 45.913 45.100 -0.064 0.000 0.769 15 G HN 0.321 nan 8.290 nan 0.000 0.547 16 M N 1.286 120.845 119.600 -0.068 0.000 2.200 16 M HA 0.290 4.770 4.480 0.001 0.000 0.265 16 M C 2.648 178.855 176.300 -0.156 0.000 1.066 16 M CA 1.273 56.542 55.300 -0.052 0.000 1.127 16 M CB -0.332 32.276 32.600 0.013 0.000 1.379 16 M HN 0.224 nan 8.290 nan 0.000 0.420 17 A N -0.419 122.240 122.820 -0.269 0.000 1.902 17 A HA 0.035 4.355 4.320 0.001 0.000 0.217 17 A C 2.335 179.678 177.584 -0.403 0.000 1.181 17 A CA 1.901 53.544 52.037 -0.657 0.000 0.623 17 A CB -1.333 17.374 19.000 -0.487 0.000 0.818 17 A HN 0.569 nan 8.150 nan 0.000 0.443 18 A N -0.431 122.244 122.820 -0.243 0.000 1.902 18 A HA 0.126 4.447 4.320 0.001 0.000 0.217 18 A C 2.425 179.923 177.584 -0.143 0.000 1.181 18 A CA 1.917 53.850 52.037 -0.174 0.000 0.623 18 A CB -1.420 17.503 19.000 -0.128 0.000 0.818 18 A HN 0.736 nan 8.150 nan 0.000 0.443 19 G N -1.439 107.289 108.800 -0.120 0.000 2.440 19 G HA2 -0.306 3.655 3.960 0.001 0.000 0.218 19 G HA3 -0.306 3.655 3.960 0.001 0.000 0.218 19 G C 1.567 176.430 174.900 -0.062 0.000 1.154 19 G CA 1.334 46.384 45.100 -0.084 0.000 0.767 19 G HN 0.683 nan 8.290 nan 0.000 0.552 20 Y N 0.842 121.016 120.300 -0.210 0.000 2.181 20 Y HA -0.133 4.417 4.550 0.001 0.000 0.288 20 Y C 2.990 178.796 175.900 -0.157 0.000 1.146 20 Y CA 2.116 60.111 58.100 -0.175 0.000 1.164 20 Y CB -0.059 38.220 38.460 -0.301 0.000 0.982 20 Y HN 0.130 nan 8.280 nan 0.000 0.515 21 Q N 0.581 120.195 119.800 -0.311 0.000 2.084 21 Q HA -0.164 4.177 4.340 0.001 0.000 0.202 21 Q C 2.417 178.257 176.000 -0.267 0.000 0.978 21 Q CA 1.888 57.482 55.803 -0.348 0.000 0.844 21 Q CB -0.478 28.146 28.738 -0.191 0.000 0.898 21 Q HN 0.589 nan 8.270 nan 0.000 0.426 22 L N -0.077 121.037 121.223 -0.183 0.000 2.005 22 L HA -0.136 4.204 4.340 0.001 0.000 0.207 22 L C 2.515 179.312 176.870 -0.122 0.000 1.072 22 L CA 1.109 55.874 54.840 -0.125 0.000 0.744 22 L CB -0.704 41.303 42.059 -0.087 0.000 0.895 22 L HN 0.108 nan 8.230 nan 0.000 0.433 23 A N -0.045 122.700 122.820 -0.125 0.000 1.940 23 A HA -0.277 4.044 4.320 0.001 0.000 0.219 23 A C 2.350 179.858 177.584 -0.127 0.000 1.176 23 A CA 1.996 53.979 52.037 -0.091 0.000 0.631 23 A CB -0.510 18.458 19.000 -0.052 0.000 0.814 23 A HN 0.309 nan 8.150 nan 0.000 0.446 24 K N -0.577 119.675 120.400 -0.247 0.000 2.211 24 K HA -0.154 4.167 4.320 0.001 0.000 0.204 24 K C 1.566 178.077 176.600 -0.150 0.000 1.047 24 K CA 1.544 57.677 56.287 -0.256 0.000 0.935 24 K CB -0.105 32.108 32.500 -0.479 0.000 0.728 24 K HN 0.653 nan 8.250 nan 0.000 0.452 25 Q N -1.151 118.571 119.800 -0.129 0.000 2.246 25 Q HA 0.123 4.464 4.340 0.001 0.000 0.202 25 Q C 0.437 176.407 176.000 -0.050 0.000 0.883 25 Q CA 0.348 56.103 55.803 -0.080 0.000 0.952 25 Q CB 1.087 29.780 28.738 -0.075 0.000 1.078 25 Q HN 0.505 nan 8.270 nan 0.000 0.493 26 G N 0.647 109.420 108.800 -0.045 0.000 2.148 26 G HA2 -0.254 3.707 3.960 0.001 0.000 0.254 26 G HA3 -0.254 3.707 3.960 0.001 0.000 0.254 26 G C 0.150 175.045 174.900 -0.008 0.000 0.981 26 G CA 0.018 45.106 45.100 -0.020 0.000 0.670 26 G HN 0.253 nan 8.290 nan 0.000 0.528 27 V N 0.739 120.644 119.914 -0.016 0.000 2.455 27 V HA 0.342 4.463 4.120 0.001 0.000 0.273 27 V C 0.975 177.087 176.094 0.029 0.000 1.045 27 V CA -0.132 62.169 62.300 0.002 0.000 0.976 27 V CB 1.435 33.249 31.823 -0.014 0.000 0.993 27 V HN 0.444 nan 8.190 nan 0.000 0.475 28 K N 4.051 124.488 120.400 0.063 0.000 2.402 28 K HA 0.211 4.532 4.320 0.001 0.000 0.285 28 K C -0.138 176.586 176.600 0.206 0.000 1.054 28 K CA 0.378 56.746 56.287 0.134 0.000 1.001 28 K CB 0.117 32.684 32.500 0.111 0.000 0.946 28 K HN 0.825 nan 8.250 nan 0.000 0.473 29 T N 4.885 119.537 114.554 0.163 0.000 2.863 29 T HA 0.408 4.759 4.350 0.001 0.000 0.285 29 T C -1.454 173.101 174.700 -0.241 0.000 1.009 29 T CA -0.755 61.345 62.100 0.000 0.000 0.989 29 T CB 1.103 69.941 68.868 -0.050 0.000 1.004 29 T HN 0.466 nan 8.240 nan 0.000 0.455 30 L N 3.779 124.633 121.223 -0.614 0.000 2.333 30 L HA 0.721 5.061 4.340 0.001 0.000 0.280 30 L C -1.740 174.833 176.870 -0.495 0.000 1.004 30 L CA -0.605 53.676 54.840 -0.931 0.000 0.820 30 L CB 0.883 41.897 42.059 -1.741 0.000 1.247 30 L HN 0.559 nan 8.230 nan 0.000 0.416 31 L N 5.914 126.919 121.223 -0.364 0.000 2.313 31 L HA 0.675 5.016 4.340 0.001 0.000 0.283 31 L C -0.788 175.934 176.870 -0.247 0.000 1.013 31 L CA -0.518 54.179 54.840 -0.239 0.000 0.816 31 L CB 1.974 43.942 42.059 -0.152 0.000 1.236 31 L HN 0.346 nan 8.230 nan 0.000 0.419 32 V N 1.765 121.549 119.914 -0.217 0.000 2.495 32 V HA 0.510 4.631 4.120 0.001 0.000 0.298 32 V C -0.896 175.102 176.094 -0.161 0.000 1.031 32 V CA -0.526 61.644 62.300 -0.216 0.000 0.871 32 V CB 1.927 33.609 31.823 -0.236 0.000 0.988 32 V HN 0.695 nan 8.190 nan 0.000 0.432 33 D N 2.254 122.546 120.400 -0.180 0.000 2.738 33 D HA 0.681 5.322 4.640 0.001 0.000 0.237 33 D C 0.720 176.830 176.300 -0.317 0.000 1.123 33 D CA -0.071 53.820 54.000 -0.182 0.000 0.856 33 D CB 2.371 43.117 40.800 -0.090 0.000 1.552 33 D HN 0.560 nan 8.370 nan 0.000 0.480 34 A N 2.295 124.838 122.820 -0.461 0.000 2.070 34 A HA 0.064 4.384 4.320 0.001 0.000 0.220 34 A C 0.260 177.165 177.584 -1.131 0.000 1.159 34 A CA 1.203 52.748 52.037 -0.818 0.000 0.656 34 A CB -0.338 17.986 19.000 -1.127 0.000 0.800 34 A HN 0.471 nan 8.150 nan 0.000 0.453 35 F N -2.103 117.603 119.950 -0.406 0.000 3.208 35 F HA 0.520 5.047 4.527 0.001 0.000 0.286 35 F C -0.218 175.226 175.800 -0.594 0.000 1.532 35 F CA -1.018 56.684 58.000 -0.497 0.000 1.004 35 F CB 0.377 38.912 39.000 -0.774 0.000 1.777 35 F HN -0.112 nan 8.300 nan 0.000 0.384 36 D N 0.779 121.099 120.400 -0.133 0.000 2.378 36 D HA 0.368 5.008 4.640 0.001 0.000 0.265 36 D C -2.886 173.527 176.300 0.189 0.000 1.229 36 D CA -2.262 51.680 54.000 -0.096 0.000 0.914 36 D CB 0.842 41.573 40.800 -0.116 0.000 1.140 36 D HN -0.091 nan 8.370 nan 0.000 0.516 37 P HA 0.210 nan 4.420 nan 0.000 0.268 37 P C -2.494 174.844 177.300 0.064 0.000 1.204 37 P CA -1.010 62.219 63.100 0.216 0.000 0.768 37 P CB 0.165 31.931 31.700 0.111 0.000 0.842 38 P HA 0.178 nan 4.420 nan 0.000 0.278 38 P C -0.872 176.545 177.300 0.195 0.000 1.238 38 P CA 0.111 63.247 63.100 0.060 0.000 0.794 38 P CB 0.698 32.382 31.700 -0.026 0.000 0.955 39 H N -1.753 117.526 119.070 0.348 0.000 3.048 39 H HA 0.612 5.169 4.556 0.001 0.000 0.296 39 H C 0.317 175.517 175.328 -0.214 0.000 1.508 39 H CA -0.643 55.420 56.048 0.026 0.000 1.250 39 H CB 0.080 29.834 29.762 -0.013 0.000 1.896 39 H HN 0.277 nan 8.280 nan 0.000 0.604 40 T N -2.988 111.443 114.554 -0.205 0.000 3.215 40 T HA 0.264 4.615 4.350 0.001 0.000 0.271 40 T C -0.133 174.159 174.700 -0.680 0.000 1.012 40 T CA -0.203 61.410 62.100 -0.811 0.000 0.899 40 T CB -1.043 67.454 68.868 -0.620 0.000 1.089 40 T HN 0.629 nan 8.240 nan 0.000 0.552 41 N N 0.236 118.843 118.700 -0.155 0.000 2.254 41 N HA 0.342 5.083 4.740 0.001 0.000 0.190 41 N C 1.237 176.905 175.510 0.263 0.000 1.107 41 N CA -0.078 52.899 53.050 -0.122 0.000 0.869 41 N CB 0.632 38.659 38.487 -0.768 0.000 0.983 41 N HN 0.502 nan 8.380 nan 0.000 0.487 42 G N -0.506 108.446 108.800 0.254 0.000 3.194 42 G HA2 0.211 4.171 3.960 0.001 0.000 0.160 42 G HA3 0.211 4.171 3.960 0.001 0.000 0.160 42 G C 0.159 175.166 174.900 0.178 0.000 1.267 42 G CA -0.306 44.996 45.100 0.337 0.000 0.962 42 G HN 0.062 nan 8.290 nan 0.000 0.612 43 S N -0.014 115.753 115.700 0.111 0.000 2.593 43 S HA 0.155 4.626 4.470 0.001 0.000 0.236 43 S C 0.896 175.529 174.600 0.056 0.000 0.991 43 S CA -0.239 58.027 58.200 0.110 0.000 0.963 43 S CB -0.145 63.172 63.200 0.196 0.000 0.865 43 S HN 0.715 nan 8.310 nan 0.000 0.488 44 H N 0.380 119.496 119.070 0.076 0.000 2.755 44 H HA 0.263 4.820 4.556 0.001 0.000 0.273 44 H C 0.461 175.708 175.328 -0.135 0.000 1.055 44 H CA -0.406 55.600 56.048 -0.070 0.000 1.191 44 H CB -0.087 29.658 29.762 -0.028 0.000 1.536 44 H HN 0.483 nan 8.280 nan 0.000 0.529 45 H N -0.157 118.803 119.070 -0.183 0.000 2.523 45 H HA 0.433 4.990 4.556 0.001 0.000 0.317 45 H C 0.996 176.276 175.328 -0.079 0.000 1.511 45 H CA -0.046 55.934 56.048 -0.113 0.000 1.499 45 H CB 0.668 30.357 29.762 -0.122 0.000 1.742 45 H HN 0.208 nan 8.280 nan 0.000 0.750 46 G N -0.420 108.362 108.800 -0.030 0.000 2.176 46 G HA2 -0.328 3.632 3.960 0.001 0.000 0.232 46 G HA3 -0.328 3.632 3.960 0.001 0.000 0.232 46 G C 0.296 175.194 174.900 -0.004 0.000 0.986 46 G CA 1.171 46.257 45.100 -0.024 0.000 0.643 46 G HN 0.950 nan 8.290 nan 0.000 0.522 47 D N -1.542 118.826 120.400 -0.054 0.000 3.164 47 D HA -0.207 4.434 4.640 0.001 0.000 0.194 47 D C 0.925 177.107 176.300 -0.196 0.000 1.437 47 D CA 3.877 57.840 54.000 -0.062 0.000 2.125 47 D CB -1.412 39.419 40.800 0.051 0.000 1.321 47 D HN 1.637 nan 8.370 nan 0.000 0.465 48 T N -1.720 112.608 114.554 -0.375 0.000 2.907 48 T HA 0.859 5.209 4.350 0.001 0.000 0.292 48 T C -0.580 173.782 174.700 -0.563 0.000 1.043 48 T CA -1.035 60.692 62.100 -0.622 0.000 1.003 48 T CB 2.632 70.983 68.868 -0.861 0.000 1.084 48 T HN 0.179 nan 8.240 nan 0.000 0.483 49 R N 1.349 121.662 120.500 -0.311 0.000 2.651 49 R HA 0.461 4.802 4.340 0.001 0.000 0.278 49 R C -0.896 175.511 176.300 0.179 0.000 1.010 49 R CA -0.891 55.208 56.100 -0.002 0.000 0.896 49 R CB 1.922 32.114 30.300 -0.180 0.000 1.211 49 R HN 0.645 nan 8.270 nan 0.000 0.456 50 I N 3.632 124.304 120.570 0.171 0.000 2.474 50 I HA 0.324 4.494 4.170 0.001 0.000 0.287 50 I C 0.698 176.796 176.117 -0.033 0.000 1.048 50 I CA -0.407 60.880 61.300 -0.023 0.000 1.383 50 I CB 0.942 38.806 38.000 -0.227 0.000 1.412 50 I HN 0.531 nan 8.210 nan 0.000 0.531 51 I N 7.239 127.785 120.570 -0.040 0.000 2.436 51 I HA 0.421 4.592 4.170 0.001 0.000 0.289 51 I C -0.534 175.495 176.117 -0.148 0.000 1.010 51 I CA -0.521 60.737 61.300 -0.070 0.000 1.098 51 I CB 0.981 38.961 38.000 -0.034 0.000 1.266 51 I HN 0.587 nan 8.210 nan 0.000 0.434 52 R N 4.982 125.403 120.500 -0.132 0.000 2.892 52 R HA 0.499 4.840 4.340 0.001 0.000 0.265 52 R C -0.502 175.738 176.300 -0.101 0.000 1.025 52 R CA -0.665 55.328 56.100 -0.178 0.000 0.982 52 R CB 1.889 32.193 30.300 0.008 0.000 1.185 52 R HN 0.754 nan 8.270 nan 0.000 0.484 53 H N -0.156 118.967 119.070 0.089 0.000 2.373 53 H HA 0.259 4.816 4.556 0.001 0.000 0.290 53 H C 0.164 175.572 175.328 0.132 0.000 0.989 53 H CA 0.007 56.105 56.048 0.084 0.000 1.250 53 H CB 0.469 30.256 29.762 0.041 0.000 1.477 53 H HN 0.577 nan 8.280 nan 0.000 0.551 54 A N 1.419 124.354 122.820 0.192 0.000 2.484 54 A HA 0.054 4.375 4.320 0.001 0.000 0.268 54 A C -1.167 176.514 177.584 0.162 0.000 1.114 54 A CA 0.326 52.444 52.037 0.134 0.000 0.780 54 A CB -0.911 18.118 19.000 0.048 0.000 1.061 54 A HN 0.493 nan 8.150 nan 0.000 0.505 55 Y N 2.682 122.998 120.300 0.026 0.000 2.434 55 Y HA 0.397 4.947 4.550 0.001 0.000 0.341 55 Y C 1.490 177.362 175.900 -0.047 0.000 0.965 55 Y CA 0.064 58.179 58.100 0.025 0.000 1.205 55 Y CB 1.306 39.851 38.460 0.142 0.000 1.121 55 Y HN 0.782 nan 8.280 nan 0.000 0.507 56 G N 2.895 111.405 108.800 -0.484 0.000 2.448 56 G HA2 -0.235 3.725 3.960 0.001 0.000 0.219 56 G HA3 -0.235 3.725 3.960 0.001 0.000 0.219 56 G C 1.038 175.810 174.900 -0.214 0.000 1.127 56 G CA 0.641 45.400 45.100 -0.568 0.000 0.766 56 G HN 0.626 nan 8.290 nan 0.000 0.552 57 E N -0.321 119.655 120.200 -0.372 0.000 2.478 57 E HA 0.363 4.714 4.350 0.001 0.000 0.198 57 E C 0.974 177.618 176.600 0.073 0.000 1.046 57 E CA 0.695 56.962 56.400 -0.223 0.000 0.870 57 E CB 0.228 29.610 29.700 -0.531 0.000 0.818 57 E HN 0.427 nan 8.360 nan 0.000 0.527 58 G N 0.492 109.389 108.800 0.162 0.000 2.196 58 G HA2 -0.066 3.895 3.960 0.001 0.000 0.215 58 G HA3 -0.066 3.895 3.960 0.001 0.000 0.215 58 G C 0.129 175.275 174.900 0.410 0.000 1.640 58 G CA -0.418 44.872 45.100 0.317 0.000 0.946 58 G HN 0.116 nan 8.290 nan 0.000 0.710 59 R N 1.376 122.035 120.500 0.265 0.000 2.200 59 R HA -0.131 4.209 4.340 0.001 0.000 0.234 59 R C 1.670 178.108 176.300 0.231 0.000 1.127 59 R CA 1.854 58.115 56.100 0.269 0.000 0.989 59 R CB -0.156 30.313 30.300 0.280 0.000 0.869 59 R HN 0.578 nan 8.270 nan 0.000 0.459 60 E N 0.646 120.945 120.200 0.166 0.000 2.472 60 E HA -0.195 4.155 4.350 0.001 0.000 0.200 60 E C 0.710 177.262 176.600 -0.080 0.000 1.046 60 E CA 0.876 57.272 56.400 -0.005 0.000 0.871 60 E CB -0.421 29.172 29.700 -0.178 0.000 0.806 60 E HN 0.603 nan 8.360 nan 0.000 0.533 61 Y N 0.591 120.881 120.300 -0.017 0.000 2.523 61 Y HA 0.009 4.560 4.550 0.001 0.000 0.279 61 Y C 2.382 178.287 175.900 0.008 0.000 1.139 61 Y CA 0.196 58.260 58.100 -0.059 0.000 1.296 61 Y CB 0.346 38.725 38.460 -0.135 0.000 1.045 61 Y HN -0.129 nan 8.280 nan 0.000 0.538 62 V N 1.226 121.201 119.914 0.102 0.000 2.252 62 V HA -0.282 3.839 4.120 0.001 0.000 0.249 62 V C -0.395 175.691 176.094 -0.013 0.000 1.056 62 V CA 2.148 64.418 62.300 -0.051 0.000 1.022 62 V CB -1.778 29.701 31.823 -0.573 0.000 0.641 62 V HN 0.280 nan 8.190 nan 0.000 0.445 63 P HA -0.146 nan 4.420 nan 0.000 0.216 63 P C 1.907 179.279 177.300 0.121 0.000 1.150 63 P CA 1.175 64.299 63.100 0.040 0.000 0.837 63 P CB -0.081 31.645 31.700 0.044 0.000 0.786 64 L N -0.551 120.783 121.223 0.185 0.000 2.093 64 L HA -0.023 4.318 4.340 0.001 0.000 0.208 64 L C 2.199 179.283 176.870 0.356 0.000 1.085 64 L CA 1.748 56.750 54.840 0.271 0.000 0.755 64 L CB -1.476 40.714 42.059 0.217 0.000 0.904 64 L HN -0.130 nan 8.230 nan 0.000 0.435 65 A N -0.753 122.311 122.820 0.406 0.000 1.930 65 A HA -0.121 4.199 4.320 0.001 0.000 0.217 65 A C 2.215 179.833 177.584 0.057 0.000 1.175 65 A CA 1.761 53.934 52.037 0.226 0.000 0.627 65 A CB -0.716 18.402 19.000 0.196 0.000 0.815 65 A HN 0.472 nan 8.150 nan 0.000 0.443 66 L N -1.278 119.943 121.223 -0.004 0.000 2.109 66 L HA -0.107 4.234 4.340 0.001 0.000 0.207 66 L C 2.712 179.543 176.870 -0.064 0.000 1.086 66 L CA 1.398 56.159 54.840 -0.132 0.000 0.760 66 L CB -0.400 41.592 42.059 -0.111 0.000 0.910 66 L HN 0.335 nan 8.230 nan 0.000 0.437 67 R N 0.427 120.934 120.500 0.012 0.000 2.075 67 R HA -0.094 4.246 4.340 0.001 0.000 0.232 67 R C 2.308 178.576 176.300 -0.052 0.000 1.126 67 R CA 1.911 58.026 56.100 0.026 0.000 0.963 67 R CB -0.727 29.664 30.300 0.152 0.000 0.858 67 R HN 0.145 nan 8.270 nan 0.000 0.435 68 S N 0.480 116.137 115.700 -0.070 0.000 2.368 68 S HA -0.190 4.281 4.470 0.001 0.000 0.225 68 S C 1.719 176.125 174.600 -0.323 0.000 1.030 68 S CA 1.407 59.443 58.200 -0.273 0.000 0.999 68 S CB -0.367 62.736 63.200 -0.161 0.000 0.844 68 S HN 0.384 nan 8.310 nan 0.000 0.459 69 Q N 1.526 121.270 119.800 -0.094 0.000 2.096 69 Q HA -0.148 4.192 4.340 0.001 0.000 0.204 69 Q C 1.804 177.748 176.000 -0.092 0.000 0.982 69 Q CA 1.785 57.542 55.803 -0.077 0.000 0.850 69 Q CB -0.333 28.335 28.738 -0.117 0.000 0.901 69 Q HN 0.635 nan 8.270 nan 0.000 0.422 70 E N -0.283 119.905 120.200 -0.021 0.000 2.085 70 E HA -0.182 4.169 4.350 0.001 0.000 0.194 70 E C 2.039 178.662 176.600 0.037 0.000 0.994 70 E CA 1.329 57.775 56.400 0.076 0.000 0.801 70 E CB -0.223 29.499 29.700 0.036 0.000 0.743 70 E HN 0.369 nan 8.360 nan 0.000 0.453 71 L N -0.625 120.535 121.223 -0.105 0.000 2.141 71 L HA -0.139 4.201 4.340 0.001 0.000 0.209 71 L C 2.173 178.961 176.870 -0.138 0.000 1.094 71 L CA 1.065 55.811 54.840 -0.157 0.000 0.763 71 L CB -0.358 41.512 42.059 -0.315 0.000 0.908 71 L HN 0.273 nan 8.230 nan 0.000 0.437 72 W N -1.494 119.727 121.300 -0.132 0.000 2.388 72 W HA -0.184 4.477 4.660 0.001 0.000 0.294 72 W C 2.429 178.844 176.519 -0.173 0.000 1.212 72 W CA -0.013 57.198 57.345 -0.223 0.000 1.271 72 W CB -0.306 28.917 29.460 -0.394 0.000 1.126 72 W HN 0.022 nan 8.180 nan 0.000 0.535 73 Y N 0.882 121.246 120.300 0.107 0.000 2.224 73 Y HA -0.209 4.342 4.550 0.001 0.000 0.289 73 Y C 2.209 178.157 175.900 0.080 0.000 1.146 73 Y CA 1.359 59.503 58.100 0.073 0.000 1.182 73 Y CB -0.947 37.532 38.460 0.031 0.000 0.983 73 Y HN 0.089 nan 8.280 nan 0.000 0.524 74 E N -0.612 119.716 120.200 0.214 0.000 2.072 74 E HA -0.206 4.144 4.350 0.001 0.000 0.191 74 E C 2.085 178.764 176.600 0.132 0.000 0.985 74 E CA 1.116 57.609 56.400 0.154 0.000 0.801 74 E CB -0.387 29.390 29.700 0.128 0.000 0.750 74 E HN 0.270 nan 8.360 nan 0.000 0.452 75 L N 1.675 122.958 121.223 0.101 0.000 2.046 75 L HA -0.200 4.140 4.340 0.001 0.000 0.208 75 L C 2.221 179.126 176.870 0.058 0.000 1.077 75 L CA 1.880 56.730 54.840 0.017 0.000 0.747 75 L CB -0.399 41.607 42.059 -0.088 0.000 0.896 75 L HN -0.013 nan 8.230 nan 0.000 0.432 76 E N -0.006 120.269 120.200 0.125 0.000 2.097 76 E HA -0.273 4.077 4.350 0.001 0.000 0.196 76 E C 2.094 178.766 176.600 0.120 0.000 1.000 76 E CA 1.826 58.310 56.400 0.140 0.000 0.804 76 E CB -0.101 29.739 29.700 0.232 0.000 0.740 76 E HN 0.507 nan 8.360 nan 0.000 0.454 77 K N -0.329 120.148 120.400 0.129 0.000 2.296 77 K HA -0.028 4.292 4.320 0.001 0.000 0.200 77 K C 1.763 178.419 176.600 0.094 0.000 1.048 77 K CA 1.055 57.407 56.287 0.107 0.000 0.966 77 K CB 0.116 32.680 32.500 0.107 0.000 0.754 77 K HN 0.210 nan 8.250 nan 0.000 0.466 78 E N -0.113 120.143 120.200 0.095 0.000 2.400 78 E HA -0.012 4.338 4.350 0.001 0.000 0.195 78 E C 0.493 177.150 176.600 0.096 0.000 1.012 78 E CA 0.396 56.856 56.400 0.101 0.000 0.875 78 E CB 0.663 30.438 29.700 0.126 0.000 0.859 78 E HN -0.003 nan 8.360 nan 0.000 0.498 79 T N -0.851 113.747 114.554 0.073 0.000 2.916 79 T HA 0.111 4.462 4.350 0.001 0.000 0.292 79 T C 0.537 175.258 174.700 0.036 0.000 1.064 79 T CA -0.812 61.330 62.100 0.070 0.000 1.011 79 T CB 1.155 70.043 68.868 0.035 0.000 1.152 79 T HN 0.178 nan 8.240 nan 0.000 0.510 80 H N 0.888 119.892 119.070 -0.108 0.000 2.551 80 H HA 0.178 4.735 4.556 0.001 0.000 0.266 80 H C 0.221 175.438 175.328 -0.186 0.000 0.964 80 H CA 0.045 56.001 56.048 -0.154 0.000 1.180 80 H CB -0.394 29.244 29.762 -0.207 0.000 1.408 80 H HN 0.467 nan 8.280 nan 0.000 0.563 81 H N 1.705 120.456 119.070 -0.532 0.000 2.629 81 H HA 0.172 4.729 4.556 0.001 0.000 0.357 81 H C 0.073 175.284 175.328 -0.196 0.000 1.121 81 H CA -0.270 55.545 56.048 -0.389 0.000 1.406 81 H CB 1.622 31.162 29.762 -0.370 0.000 1.456 81 H HN 0.092 nan 8.280 nan 0.000 0.579 82 K N 2.359 122.717 120.400 -0.070 0.000 2.322 82 K HA 0.056 4.377 4.320 0.001 0.000 0.283 82 K C 0.506 177.123 176.600 0.029 0.000 1.042 82 K CA -0.098 56.138 56.287 -0.085 0.000 0.958 82 K CB 0.205 32.519 32.500 -0.310 0.000 0.984 82 K HN 0.396 nan 8.250 nan 0.000 0.473 83 I N 3.459 124.102 120.570 0.122 0.000 3.194 83 I HA 0.208 4.378 4.170 0.001 0.000 0.271 83 I C 0.167 176.409 176.117 0.209 0.000 1.150 83 I CA 0.428 61.805 61.300 0.129 0.000 1.440 83 I CB -0.483 37.564 38.000 0.079 0.000 1.276 83 I HN 0.573 nan 8.210 nan 0.000 0.457 84 F N 0.656 120.640 119.950 0.057 0.000 2.581 84 F HA 0.526 5.053 4.527 0.001 0.000 0.311 84 F C -0.926 174.930 175.800 0.092 0.000 1.113 84 F CA -0.296 57.678 58.000 -0.043 0.000 0.935 84 F CB 1.891 40.783 39.000 -0.180 0.000 1.232 84 F HN -0.315 nan 8.300 nan 0.000 0.445 85 T N 5.170 119.277 114.554 -0.744 0.000 2.812 85 T HA 0.245 4.595 4.350 0.001 0.000 0.282 85 T C -0.625 173.490 174.700 -0.975 0.000 0.990 85 T CA -0.781 61.010 62.100 -0.515 0.000 0.960 85 T CB 1.470 70.302 68.868 -0.061 0.000 0.948 85 T HN 0.556 nan 8.240 nan 0.000 0.438 86 K N 2.960 123.015 120.400 -0.575 0.000 2.278 86 K HA 0.100 4.421 4.320 0.001 0.000 0.237 86 K C 1.525 178.116 176.600 -0.016 0.000 1.229 86 K CA -0.155 55.969 56.287 -0.273 0.000 1.155 86 K CB -0.254 32.347 32.500 0.168 0.000 1.590 86 K HN 0.773 nan 8.250 nan 0.000 0.290 87 T N -0.891 113.649 114.554 -0.024 0.000 2.995 87 T HA 0.090 4.441 4.350 0.001 0.000 0.269 87 T C 0.937 175.744 174.700 0.177 0.000 1.091 87 T CA 0.285 62.458 62.100 0.122 0.000 1.128 87 T CB -0.221 68.735 68.868 0.146 0.000 0.891 87 T HN 0.561 nan 8.240 nan 0.000 0.492 88 G N -0.046 108.810 108.800 0.094 0.000 2.733 88 G HA2 0.059 4.020 3.960 0.001 0.000 0.686 88 G HA3 0.059 4.020 3.960 0.001 0.000 0.686 88 G C -0.928 173.963 174.900 -0.014 0.000 1.373 88 G CA -0.588 44.505 45.100 -0.010 0.000 0.838 88 G HN 0.855 nan 8.290 nan 0.000 0.588 89 V N 1.808 121.602 119.914 -0.200 0.000 2.577 89 V HA 0.659 4.779 4.120 0.001 0.000 0.303 89 V C 0.023 176.116 176.094 -0.002 0.000 1.042 89 V CA -0.730 61.515 62.300 -0.092 0.000 0.872 89 V CB 1.584 33.318 31.823 -0.149 0.000 0.998 89 V HN 1.141 nan 8.190 nan 0.000 0.423 90 L N 6.386 127.655 121.223 0.077 0.000 2.295 90 L HA 0.764 5.105 4.340 0.001 0.000 0.285 90 L C -0.592 176.295 176.870 0.028 0.000 1.035 90 L CA 0.115 55.013 54.840 0.096 0.000 0.806 90 L CB 1.692 43.621 42.059 -0.216 0.000 1.214 90 L HN 0.445 nan 8.230 nan 0.000 0.426 91 V N 6.482 126.437 119.914 0.069 0.000 2.487 91 V HA 0.616 4.736 4.120 0.001 0.000 0.298 91 V C -0.562 175.624 176.094 0.153 0.000 1.028 91 V CA -0.387 61.940 62.300 0.045 0.000 0.860 91 V CB 1.213 33.022 31.823 -0.023 0.000 0.991 91 V HN 0.707 nan 8.190 nan 0.000 0.427 92 F N 2.255 122.280 119.950 0.124 0.000 2.643 92 F HA 1.056 5.584 4.527 0.001 0.000 0.314 92 F C -0.050 175.789 175.800 0.064 0.000 1.096 92 F CA -1.099 56.964 58.000 0.105 0.000 0.953 92 F CB 1.709 40.796 39.000 0.145 0.000 1.345 92 F HN 0.790 nan 8.300 nan 0.000 0.468 93 G N -0.088 108.903 108.800 0.319 0.000 2.356 93 G HA2 0.536 4.497 3.960 0.001 0.000 0.294 93 G HA3 0.536 4.497 3.960 0.001 0.000 0.294 93 G C -3.667 170.832 174.900 -0.668 0.000 1.423 93 G CA -1.392 43.617 45.100 -0.152 0.000 0.806 93 G HN 0.478 nan 8.290 nan 0.000 0.527 94 P HA 0.205 nan 4.420 nan 0.000 0.267 94 P C -0.192 176.989 177.300 -0.198 0.000 1.205 94 P CA 0.066 62.803 63.100 -0.604 0.000 0.765 94 P CB 0.471 31.990 31.700 -0.302 0.000 0.828 95 K N 2.483 122.840 120.400 -0.072 0.000 2.484 95 K HA 0.153 4.473 4.320 0.001 0.000 0.280 95 K C 1.436 178.032 176.600 -0.006 0.000 1.013 95 K CA 1.139 57.420 56.287 -0.010 0.000 1.029 95 K CB -0.455 32.062 32.500 0.029 0.000 0.902 95 K HN 0.818 nan 8.250 nan 0.000 0.481 96 G N 2.889 111.689 108.800 -0.001 0.000 2.175 96 G HA2 -0.321 3.640 3.960 0.001 0.000 0.265 96 G HA3 -0.321 3.640 3.960 0.001 0.000 0.265 96 G C 0.323 175.225 174.900 0.004 0.000 0.979 96 G CA 0.730 45.833 45.100 0.005 0.000 0.663 96 G HN 0.776 nan 8.290 nan 0.000 0.533 97 E N -0.640 119.555 120.200 -0.008 0.000 2.758 97 E HA 0.335 4.685 4.350 0.001 0.000 0.215 97 E C 0.106 176.708 176.600 0.003 0.000 0.985 97 E CA 0.413 56.812 56.400 -0.001 0.000 1.102 97 E CB 0.990 30.688 29.700 -0.003 0.000 1.042 97 E HN 0.252 nan 8.360 nan 0.000 0.480 98 S N -0.023 115.680 115.700 0.006 0.000 2.756 98 S HA 0.510 4.981 4.470 0.001 0.000 0.303 98 S C 0.566 175.195 174.600 0.048 0.000 1.135 98 S CA -0.278 57.945 58.200 0.038 0.000 1.066 98 S CB 1.266 64.494 63.200 0.046 0.000 1.008 98 S HN 0.203 nan 8.310 nan 0.000 0.482 99 A N 4.670 127.529 122.820 0.065 0.000 1.969 99 A HA 0.086 4.407 4.320 0.001 0.000 0.218 99 A C 1.593 179.216 177.584 0.066 0.000 1.169 99 A CA 1.071 53.141 52.037 0.054 0.000 0.635 99 A CB -0.740 18.293 19.000 0.054 0.000 0.810 99 A HN 0.907 nan 8.150 nan 0.000 0.445 100 F N 0.840 120.762 119.950 -0.047 0.000 2.075 100 F HA -0.158 4.370 4.527 0.001 0.000 0.297 100 F C 2.241 178.003 175.800 -0.064 0.000 1.113 100 F CA 2.016 59.970 58.000 -0.077 0.000 1.218 100 F CB -0.487 38.457 39.000 -0.092 0.000 0.984 100 F HN 0.025 nan 8.300 nan 0.000 0.472 101 V N 0.600 120.450 119.914 -0.107 0.000 2.343 101 V HA -0.295 3.826 4.120 0.001 0.000 0.247 101 V C 2.757 178.759 176.094 -0.153 0.000 1.051 101 V CA 1.765 63.959 62.300 -0.177 0.000 1.036 101 V CB -1.622 30.192 31.823 -0.016 0.000 0.654 101 V HN 0.498 nan 8.190 nan 0.000 0.451 102 A N 0.046 122.818 122.820 -0.080 0.000 1.902 102 A HA -0.269 4.052 4.320 0.001 0.000 0.217 102 A C 2.208 179.750 177.584 -0.069 0.000 1.181 102 A CA 2.154 54.161 52.037 -0.051 0.000 0.623 102 A CB -0.497 18.493 19.000 -0.016 0.000 0.818 102 A HN 0.562 nan 8.150 nan 0.000 0.443 103 E N -0.401 119.739 120.200 -0.099 0.000 2.152 103 E HA -0.085 4.265 4.350 0.001 0.000 0.192 103 E C 1.955 178.481 176.600 -0.123 0.000 0.983 103 E CA 1.789 58.140 56.400 -0.082 0.000 0.818 103 E CB -0.542 29.120 29.700 -0.064 0.000 0.758 103 E HN 0.508 nan 8.360 nan 0.000 0.467 104 T N 0.539 114.933 114.554 -0.266 0.000 2.708 104 T HA -0.156 4.194 4.350 0.001 0.000 0.266 104 T C 1.848 176.485 174.700 -0.104 0.000 1.037 104 T CA 1.771 63.714 62.100 -0.261 0.000 1.146 104 T CB -0.232 68.361 68.868 -0.458 0.000 0.865 104 T HN 0.203 nan 8.240 nan 0.000 0.435 105 M N 0.657 120.205 119.600 -0.086 0.000 2.117 105 M HA -0.084 4.397 4.480 0.001 0.000 0.262 105 M C 2.486 178.790 176.300 0.006 0.000 1.065 105 M CA 1.318 56.605 55.300 -0.022 0.000 1.114 105 M CB -0.282 32.310 32.600 -0.013 0.000 1.361 105 M HN 0.073 nan 8.290 nan 0.000 0.408 106 E N 0.370 120.571 120.200 0.002 0.000 2.106 106 E HA -0.100 4.251 4.350 0.001 0.000 0.192 106 E C 2.114 178.752 176.600 0.064 0.000 0.984 106 E CA 1.400 57.815 56.400 0.025 0.000 0.806 106 E CB -0.183 29.529 29.700 0.019 0.000 0.750 106 E HN 0.479 nan 8.360 nan 0.000 0.458 107 A N 1.313 124.185 122.820 0.087 0.000 1.902 107 A HA -0.094 4.226 4.320 0.001 0.000 0.217 107 A C 2.412 180.135 177.584 0.231 0.000 1.181 107 A CA 2.030 54.185 52.037 0.196 0.000 0.623 107 A CB -0.568 18.532 19.000 0.166 0.000 0.818 107 A HN 0.268 nan 8.150 nan 0.000 0.443 108 A N -0.277 122.620 122.820 0.128 0.000 1.902 108 A HA -0.180 4.141 4.320 0.001 0.000 0.217 108 A C 2.141 179.789 177.584 0.106 0.000 1.181 108 A CA 2.058 54.167 52.037 0.119 0.000 0.623 108 A CB -0.450 18.592 19.000 0.071 0.000 0.818 108 A HN 0.561 nan 8.150 nan 0.000 0.443 109 K N -0.371 120.072 120.400 0.072 0.000 2.025 109 K HA -0.194 4.127 4.320 0.001 0.000 0.207 109 K C 2.094 178.703 176.600 0.015 0.000 1.049 109 K CA 1.665 57.977 56.287 0.041 0.000 0.933 109 K CB -0.197 32.319 32.500 0.026 0.000 0.714 109 K HN 0.591 nan 8.250 nan 0.000 0.438 110 E N -0.591 119.608 120.200 -0.002 0.000 2.153 110 E HA -0.202 4.148 4.350 0.001 0.000 0.194 110 E C 0.697 177.114 176.600 -0.305 0.000 0.988 110 E CA 1.376 57.690 56.400 -0.144 0.000 0.811 110 E CB 0.098 29.692 29.700 -0.177 0.000 0.746 110 E HN 0.486 nan 8.360 nan 0.000 0.466 111 H N -1.125 117.969 119.070 0.039 0.000 2.542 111 H HA 0.317 4.873 4.556 0.001 0.000 0.283 111 H C -0.220 175.131 175.328 0.038 0.000 1.059 111 H CA 0.427 56.499 56.048 0.041 0.000 1.162 111 H CB 0.882 30.678 29.762 0.057 0.000 1.539 111 H HN -0.046 nan 8.280 nan 0.000 0.543 112 S N 0.913 116.667 115.700 0.090 0.000 3.631 112 S HA -0.176 4.295 4.470 0.001 0.000 0.366 112 S C 0.157 174.812 174.600 0.091 0.000 0.993 112 S CA 0.078 58.321 58.200 0.071 0.000 1.167 112 S CB -1.683 61.546 63.200 0.047 0.000 0.909 112 S HN 0.379 nan 8.310 nan 0.000 0.478 113 L N 0.929 122.219 121.223 0.112 0.000 2.395 113 L HA 0.267 4.608 4.340 0.001 0.000 0.269 113 L C 1.050 177.972 176.870 0.086 0.000 1.133 113 L CA -0.283 54.622 54.840 0.108 0.000 0.812 113 L CB 0.508 42.644 42.059 0.128 0.000 1.125 113 L HN 0.108 nan 8.230 nan 0.000 0.452 114 T N 2.948 117.552 114.554 0.083 0.000 2.752 114 T HA 0.406 4.756 4.350 0.001 0.000 0.295 114 T C -0.091 174.648 174.700 0.065 0.000 0.923 114 T CA -0.332 61.813 62.100 0.075 0.000 1.112 114 T CB 0.385 69.300 68.868 0.078 0.000 0.884 114 T HN 0.450 nan 8.240 nan 0.000 0.525 115 V N 0.514 120.473 119.914 0.075 0.000 3.188 115 V HA 0.719 4.840 4.120 0.001 0.000 0.305 115 V C -1.553 174.622 176.094 0.135 0.000 1.232 115 V CA -1.265 61.084 62.300 0.082 0.000 1.043 115 V CB 2.705 34.568 31.823 0.066 0.000 1.068 115 V HN 0.520 nan 8.190 nan 0.000 0.439 116 D N 2.050 122.579 120.400 0.215 0.000 2.256 116 D HA 0.715 5.355 4.640 0.001 0.000 0.246 116 D C -0.736 175.693 176.300 0.216 0.000 1.042 116 D CA -0.042 54.095 54.000 0.229 0.000 0.841 116 D CB 2.346 43.340 40.800 0.323 0.000 1.223 116 D HN 0.634 nan 8.370 nan 0.000 0.470 117 L N 2.567 123.880 121.223 0.150 0.000 2.329 117 L HA 0.636 4.977 4.340 0.001 0.000 0.279 117 L C -0.120 176.821 176.870 0.119 0.000 1.014 117 L CA -0.762 54.157 54.840 0.133 0.000 0.814 117 L CB 1.062 43.175 42.059 0.091 0.000 1.257 117 L HN 0.213 nan 8.230 nan 0.000 0.424 118 L N 0.970 122.273 121.223 0.134 0.000 2.568 118 L HA 0.821 5.161 4.340 0.001 0.000 0.257 118 L C -1.415 175.518 176.870 0.105 0.000 1.024 118 L CA -0.860 54.041 54.840 0.102 0.000 0.854 118 L CB 2.395 44.510 42.059 0.093 0.000 1.460 118 L HN 0.699 nan 8.230 nan 0.000 0.409 119 E N -0.379 119.864 120.200 0.072 0.000 2.430 119 E HA 0.665 5.016 4.350 0.001 0.000 0.279 119 E C 0.122 176.748 176.600 0.043 0.000 1.003 119 E CA -0.579 55.864 56.400 0.072 0.000 0.801 119 E CB 1.866 31.606 29.700 0.067 0.000 1.313 119 E HN 1.147 nan 8.360 nan 0.000 0.459 120 G N 2.166 110.992 108.800 0.044 0.000 2.634 120 G HA2 -0.465 3.496 3.960 0.001 0.000 0.309 120 G HA3 -0.465 3.496 3.960 0.001 0.000 0.309 120 G C 0.576 175.462 174.900 -0.024 0.000 1.265 120 G CA 0.961 46.066 45.100 0.008 0.000 0.998 120 G HN 0.794 nan 8.290 nan 0.000 0.551 121 D N 0.837 121.218 120.400 -0.032 0.000 2.265 121 D HA 0.010 4.650 4.640 0.001 0.000 0.208 121 D C 2.411 178.684 176.300 -0.045 0.000 0.977 121 D CA 1.757 55.730 54.000 -0.045 0.000 0.871 121 D CB -0.169 40.604 40.800 -0.045 0.000 0.925 121 D HN 0.661 nan 8.370 nan 0.000 0.485 122 E N -0.384 119.795 120.200 -0.035 0.000 2.153 122 E HA -0.158 4.193 4.350 0.001 0.000 0.194 122 E C 2.142 178.705 176.600 -0.061 0.000 0.988 122 E CA 0.624 56.990 56.400 -0.056 0.000 0.811 122 E CB 0.030 29.709 29.700 -0.036 0.000 0.746 122 E HN 0.459 nan 8.360 nan 0.000 0.466 123 I N 1.517 122.093 120.570 0.011 0.000 2.163 123 I HA -0.273 3.897 4.170 0.001 0.000 0.240 123 I C 1.897 178.076 176.117 0.104 0.000 1.081 123 I CA 1.278 62.653 61.300 0.125 0.000 1.353 123 I CB -0.373 37.683 38.000 0.094 0.000 1.054 123 I HN 0.096 nan 8.210 nan 0.000 0.407 124 N N 0.659 119.366 118.700 0.011 0.000 2.149 124 N HA -0.191 4.549 4.740 0.001 0.000 0.188 124 N C 1.757 177.252 175.510 -0.024 0.000 1.019 124 N CA 1.010 54.060 53.050 0.000 0.000 0.857 124 N CB -0.042 38.417 38.487 -0.046 0.000 0.997 124 N HN 0.350 nan 8.380 nan 0.000 0.426 125 K N 0.858 121.216 120.400 -0.071 0.000 2.031 125 K HA -0.065 4.256 4.320 0.001 0.000 0.205 125 K C 2.174 178.657 176.600 -0.195 0.000 1.049 125 K CA 0.654 56.874 56.287 -0.112 0.000 0.939 125 K CB -0.051 32.381 32.500 -0.113 0.000 0.717 125 K HN 0.096 nan 8.250 nan 0.000 0.438 126 R N -0.084 120.222 120.500 -0.323 0.000 2.096 126 R HA -0.104 4.237 4.340 0.001 0.000 0.235 126 R C 0.003 175.866 176.300 -0.728 0.000 1.127 126 R CA 1.026 56.722 56.100 -0.673 0.000 0.968 126 R CB 0.249 29.840 30.300 -1.181 0.000 0.861 126 R HN 0.164 nan 8.270 nan 0.000 0.440 127 W N 1.611 122.840 121.300 -0.118 0.000 2.453 127 W HA 0.358 5.018 4.660 0.001 0.000 0.298 127 W C -2.571 173.929 176.519 -0.032 0.000 0.983 127 W CA -2.821 54.470 57.345 -0.090 0.000 1.600 127 W CB 0.923 30.280 29.460 -0.172 0.000 1.430 127 W HN -0.056 nan 8.180 nan 0.000 0.422 128 P HA 0.093 nan 4.420 nan 0.000 0.265 128 P C 1.003 178.288 177.300 -0.024 0.000 1.193 128 P CA 1.804 64.909 63.100 0.009 0.000 0.765 128 P CB 0.814 32.487 31.700 -0.044 0.000 0.823 129 G N 2.355 111.125 108.800 -0.050 0.000 2.316 129 G HA2 -0.166 3.794 3.960 0.001 0.000 0.203 129 G HA3 -0.166 3.794 3.960 0.001 0.000 0.203 129 G C 0.005 175.012 174.900 0.179 0.000 0.999 129 G CA -0.483 44.529 45.100 -0.147 0.000 0.649 129 G HN 0.467 nan 8.290 nan 0.000 0.489 130 I N 2.647 123.341 120.570 0.206 0.000 2.359 130 I HA 0.513 4.683 4.170 0.001 0.000 0.294 130 I C 0.192 176.327 176.117 0.030 0.000 0.987 130 I CA -0.094 61.311 61.300 0.174 0.000 1.225 130 I CB 1.918 40.030 38.000 0.188 0.000 1.366 130 I HN 0.223 nan 8.210 nan 0.000 0.466 131 T N 3.876 118.408 114.554 -0.036 0.000 2.991 131 T HA 0.579 4.930 4.350 0.001 0.000 0.347 131 T C -0.473 174.111 174.700 -0.193 0.000 1.122 131 T CA -0.693 61.334 62.100 -0.122 0.000 1.062 131 T CB 0.591 69.371 68.868 -0.146 0.000 1.043 131 T HN 0.339 nan 8.240 nan 0.000 0.491 132 V N 0.509 120.263 119.914 -0.267 0.000 2.881 132 V HA 0.854 4.975 4.120 0.001 0.000 0.316 132 V C -2.824 173.014 176.094 -0.428 0.000 1.070 132 V CA -3.062 58.972 62.300 -0.442 0.000 0.976 132 V CB 1.070 32.480 31.823 -0.689 0.000 1.038 132 V HN 0.485 nan 8.190 nan 0.000 0.446 133 P HA 0.222 nan 4.420 nan 0.000 0.270 133 P C 0.561 177.765 177.300 -0.160 0.000 1.223 133 P CA -0.111 62.794 63.100 -0.326 0.000 0.785 133 P CB 0.461 31.982 31.700 -0.299 0.000 0.923 134 E N 0.803 120.965 120.200 -0.064 0.000 2.268 134 E HA -0.189 4.162 4.350 0.001 0.000 0.195 134 E C 0.899 177.536 176.600 0.061 0.000 0.995 134 E CA 1.141 57.536 56.400 -0.009 0.000 0.836 134 E CB -0.464 29.228 29.700 -0.013 0.000 0.763 134 E HN 0.594 nan 8.360 nan 0.000 0.491 135 N N -0.639 118.135 118.700 0.123 0.000 2.370 135 N HA -0.071 4.670 4.740 0.001 0.000 0.198 135 N C -0.313 175.365 175.510 0.280 0.000 1.156 135 N CA -0.044 53.109 53.050 0.172 0.000 0.839 135 N CB 0.122 38.704 38.487 0.160 0.000 0.989 135 N HN -0.074 nan 8.380 nan 0.000 0.468 136 Y N 1.386 121.688 120.300 0.003 0.000 2.335 136 Y HA 0.355 4.905 4.550 0.001 0.000 0.323 136 Y C 0.245 176.155 175.900 0.018 0.000 1.224 136 Y CA -1.562 56.544 58.100 0.010 0.000 1.241 136 Y CB 0.842 39.261 38.460 -0.069 0.000 1.235 136 Y HN 0.223 nan 8.280 nan 0.000 0.492 137 N N 0.815 119.602 118.700 0.145 0.000 2.469 137 N HA 0.854 5.595 4.740 0.001 0.000 0.286 137 N C -1.738 173.880 175.510 0.179 0.000 1.275 137 N CA -0.886 52.242 53.050 0.129 0.000 0.790 137 N CB 1.938 40.476 38.487 0.085 0.000 1.446 137 N HN 0.633 nan 8.380 nan 0.000 0.501 138 A N -0.500 122.430 122.820 0.183 0.000 2.609 138 A HA 0.736 5.056 4.320 0.001 0.000 0.291 138 A C -1.646 176.056 177.584 0.197 0.000 1.096 138 A CA -0.799 51.381 52.037 0.237 0.000 0.684 138 A CB 1.140 20.338 19.000 0.329 0.000 1.282 138 A HN 0.824 nan 8.150 nan 0.000 0.412 139 I N 0.405 121.088 120.570 0.189 0.000 2.499 139 I HA 0.735 4.906 4.170 0.001 0.000 0.288 139 I C -1.980 174.279 176.117 0.236 0.000 1.048 139 I CA -0.834 60.567 61.300 0.169 0.000 1.062 139 I CB 1.363 39.404 38.000 0.068 0.000 1.238 139 I HN 0.665 nan 8.210 nan 0.000 0.426 140 F N 7.279 127.303 119.950 0.123 0.000 2.482 140 F HA 0.516 5.043 4.527 0.001 0.000 0.331 140 F C -0.732 175.132 175.800 0.106 0.000 1.115 140 F CA -0.414 57.661 58.000 0.125 0.000 0.955 140 F CB 1.548 40.720 39.000 0.287 0.000 1.136 140 F HN 0.436 nan 8.300 nan 0.000 0.452 141 E N 8.299 128.102 120.200 -0.661 0.000 2.063 141 E HA 0.204 4.555 4.350 0.001 0.000 0.265 141 E C -1.962 174.091 176.600 -0.912 0.000 0.919 141 E CA -1.842 54.235 56.400 -0.538 0.000 0.756 141 E CB 1.273 30.801 29.700 -0.287 0.000 1.120 141 E HN 0.438 nan 8.360 nan 0.000 0.414 142 P HA -0.128 nan 4.420 nan 0.000 0.223 142 P C 0.166 177.424 177.300 -0.070 0.000 1.151 142 P CA 1.088 63.960 63.100 -0.380 0.000 0.787 142 P CB 0.271 32.004 31.700 0.055 0.000 0.788 143 N N -1.058 117.641 118.700 -0.000 0.000 2.270 143 N HA 0.074 4.815 4.740 0.001 0.000 0.198 143 N C 0.385 176.039 175.510 0.241 0.000 1.117 143 N CA -0.153 53.011 53.050 0.188 0.000 0.845 143 N CB 0.162 38.798 38.487 0.247 0.000 0.980 143 N HN 0.014 nan 8.380 nan 0.000 0.486 144 S N -0.740 114.956 115.700 -0.008 0.000 2.713 144 S HA 0.797 5.267 4.470 0.001 0.000 0.277 144 S C 0.708 175.361 174.600 0.088 0.000 1.168 144 S CA -0.365 57.752 58.200 -0.138 0.000 0.994 144 S CB 1.529 64.522 63.200 -0.346 0.000 1.054 144 S HN 0.395 nan 8.310 nan 0.000 0.555 145 G N -0.744 108.127 108.800 0.120 0.000 2.474 145 G HA2 0.459 4.420 3.960 0.001 0.000 0.234 145 G HA3 0.459 4.420 3.960 0.001 0.000 0.234 145 G C -1.952 172.942 174.900 -0.010 0.000 1.204 145 G CA -0.382 44.725 45.100 0.012 0.000 0.939 145 G HN 0.678 nan 8.290 nan 0.000 0.491 146 V N 0.878 120.662 119.914 -0.216 0.000 2.588 146 V HA 0.624 4.745 4.120 0.001 0.000 0.304 146 V C -0.400 175.431 176.094 -0.438 0.000 1.042 146 V CA -0.473 61.706 62.300 -0.201 0.000 0.877 146 V CB 1.402 33.175 31.823 -0.084 0.000 0.996 146 V HN 0.593 nan 8.190 nan 0.000 0.425 147 L N 4.087 125.067 121.223 -0.405 0.000 2.322 147 L HA 0.579 4.919 4.340 0.001 0.000 0.279 147 L C -0.916 175.479 176.870 -0.792 0.000 1.036 147 L CA -0.388 54.139 54.840 -0.521 0.000 0.807 147 L CB 1.541 43.315 42.059 -0.475 0.000 1.226 147 L HN 0.484 nan 8.230 nan 0.000 0.433 148 F N 0.992 120.748 119.950 -0.323 0.000 2.384 148 F HA 0.121 4.649 4.527 0.001 0.000 0.359 148 F C 1.592 177.165 175.800 -0.378 0.000 1.143 148 F CA -0.408 57.389 58.000 -0.337 0.000 1.216 148 F CB 0.645 39.472 39.000 -0.288 0.000 1.512 148 F HN 0.594 nan 8.300 nan 0.000 0.573 149 S N 0.578 115.976 115.700 -0.505 0.000 2.370 149 S HA -0.252 4.218 4.470 0.001 0.000 0.226 149 S C 1.666 176.060 174.600 -0.343 0.000 1.033 149 S CA 1.572 59.306 58.200 -0.777 0.000 1.011 149 S CB -0.354 61.918 63.200 -1.545 0.000 0.852 149 S HN 0.664 nan 8.310 nan 0.000 0.457 150 E N 1.609 121.679 120.200 -0.217 0.000 2.110 150 E HA -0.094 4.257 4.350 0.001 0.000 0.193 150 E C 1.957 178.461 176.600 -0.160 0.000 0.988 150 E CA 1.055 57.384 56.400 -0.118 0.000 0.804 150 E CB -0.261 29.406 29.700 -0.054 0.000 0.745 150 E HN 0.477 nan 8.360 nan 0.000 0.458 151 N N 0.431 119.034 118.700 -0.162 0.000 2.166 151 N HA -0.124 4.616 4.740 0.001 0.000 0.186 151 N C 1.741 177.112 175.510 -0.231 0.000 1.019 151 N CA 0.881 53.790 53.050 -0.236 0.000 0.856 151 N CB -0.562 37.848 38.487 -0.127 0.000 0.993 151 N HN 0.194 nan 8.380 nan 0.000 0.426 152 C N 0.653 119.868 119.300 -0.142 0.000 2.432 152 C HA -0.000 4.460 4.460 0.001 0.000 0.277 152 C C 2.708 177.646 174.990 -0.087 0.000 1.249 152 C CA 0.184 59.132 59.018 -0.117 0.000 1.725 152 C CB -1.050 26.732 27.740 0.071 0.000 2.028 152 C HN 0.409 nan 8.230 nan 0.000 0.477 153 I N 0.155 120.725 120.570 0.001 0.000 2.252 153 I HA -0.195 3.975 4.170 0.001 0.000 0.245 153 I C 2.864 178.954 176.117 -0.045 0.000 1.102 153 I CA 1.396 62.702 61.300 0.010 0.000 1.385 153 I CB -0.558 37.354 38.000 -0.147 0.000 1.064 153 I HN 0.318 nan 8.210 nan 0.000 0.414 154 R N 0.982 121.393 120.500 -0.149 0.000 2.081 154 R HA -0.179 4.162 4.340 0.001 0.000 0.235 154 R C 2.396 178.615 176.300 -0.136 0.000 1.131 154 R CA 1.595 57.585 56.100 -0.182 0.000 0.960 154 R CB -0.236 29.846 30.300 -0.364 0.000 0.856 154 R HN 0.364 nan 8.270 nan 0.000 0.436 155 A N 0.078 122.783 122.820 -0.192 0.000 1.877 155 A HA -0.192 4.128 4.320 0.001 0.000 0.216 155 A C 1.916 179.511 177.584 0.018 0.000 1.186 155 A CA 1.258 53.267 52.037 -0.046 0.000 0.620 155 A CB -0.863 18.064 19.000 -0.122 0.000 0.822 155 A HN 0.415 nan 8.150 nan 0.000 0.443 156 Y N -0.163 120.090 120.300 -0.079 0.000 2.165 156 Y HA -0.186 4.364 4.550 0.001 0.000 0.286 156 Y C 2.569 178.483 175.900 0.023 0.000 1.155 156 Y CA 1.432 59.468 58.100 -0.108 0.000 1.164 156 Y CB -0.611 37.784 38.460 -0.108 0.000 0.978 156 Y HN 0.387 nan 8.280 nan 0.000 0.513 157 R N 0.588 121.191 120.500 0.172 0.000 2.073 157 R HA -0.174 4.167 4.340 0.001 0.000 0.234 157 R C 1.999 178.372 176.300 0.120 0.000 1.134 157 R CA 1.906 58.073 56.100 0.112 0.000 0.952 157 R CB -0.204 30.129 30.300 0.056 0.000 0.850 157 R HN 0.382 nan 8.270 nan 0.000 0.433 158 E N 0.402 120.677 120.200 0.125 0.000 2.085 158 E HA -0.206 4.144 4.350 0.001 0.000 0.194 158 E C 2.085 178.781 176.600 0.160 0.000 0.994 158 E CA 1.495 57.980 56.400 0.142 0.000 0.801 158 E CB -0.095 29.716 29.700 0.186 0.000 0.743 158 E HN 0.371 nan 8.360 nan 0.000 0.453 159 L N 0.326 121.670 121.223 0.202 0.000 2.093 159 L HA -0.123 4.217 4.340 0.001 0.000 0.208 159 L C 2.524 179.543 176.870 0.249 0.000 1.085 159 L CA 0.868 55.860 54.840 0.254 0.000 0.755 159 L CB -0.360 41.916 42.059 0.362 0.000 0.904 159 L HN 0.140 nan 8.230 nan 0.000 0.435 160 A N -0.150 122.820 122.820 0.250 0.000 1.873 160 A HA -0.178 4.142 4.320 0.001 0.000 0.215 160 A C 2.186 179.826 177.584 0.094 0.000 1.186 160 A CA 1.338 53.470 52.037 0.159 0.000 0.616 160 A CB -0.362 18.717 19.000 0.132 0.000 0.823 160 A HN 0.400 nan 8.150 nan 0.000 0.442 161 E N -0.178 120.077 120.200 0.091 0.000 2.110 161 E HA -0.122 4.228 4.350 0.001 0.000 0.193 161 E C 2.248 178.889 176.600 0.070 0.000 0.988 161 E CA 0.870 57.310 56.400 0.068 0.000 0.804 161 E CB -0.281 29.456 29.700 0.062 0.000 0.745 161 E HN 0.607 nan 8.360 nan 0.000 0.458 162 A N 1.336 124.207 122.820 0.085 0.000 2.019 162 A HA -0.156 4.165 4.320 0.001 0.000 0.219 162 A C 1.904 179.525 177.584 0.063 0.000 1.164 162 A CA 1.078 53.160 52.037 0.075 0.000 0.644 162 A CB -0.262 18.791 19.000 0.089 0.000 0.805 162 A HN 0.067 nan 8.150 nan 0.000 0.449 163 R N -1.652 118.886 120.500 0.063 0.000 2.356 163 R HA 0.256 4.596 4.340 0.001 0.000 0.234 163 R C 1.131 177.453 176.300 0.036 0.000 0.929 163 R CA 0.526 56.651 56.100 0.041 0.000 1.084 163 R CB 0.089 30.404 30.300 0.025 0.000 1.105 163 R HN 0.649 nan 8.270 nan 0.000 0.515 164 G N 0.114 108.942 108.800 0.047 0.000 2.201 164 G HA2 -0.258 3.702 3.960 0.001 0.000 0.212 164 G HA3 -0.258 3.702 3.960 0.001 0.000 0.212 164 G C 0.258 175.198 174.900 0.067 0.000 0.994 164 G CA -0.198 44.934 45.100 0.054 0.000 0.644 164 G HN 0.451 nan 8.290 nan 0.000 0.508 165 A N 0.708 123.557 122.820 0.048 0.000 2.498 165 A HA 0.554 4.875 4.320 0.001 0.000 0.239 165 A C 0.460 178.057 177.584 0.020 0.000 1.068 165 A CA 0.496 52.550 52.037 0.027 0.000 0.766 165 A CB 0.378 19.380 19.000 0.003 0.000 1.003 165 A HN 0.190 nan 8.150 nan 0.000 0.497 166 K N 1.605 121.995 120.400 -0.017 0.000 2.206 166 K HA 0.530 4.851 4.320 0.001 0.000 0.264 166 K C -1.134 175.382 176.600 -0.141 0.000 0.967 166 K CA -0.485 55.777 56.287 -0.040 0.000 0.844 166 K CB 1.808 34.317 32.500 0.015 0.000 1.099 166 K HN 0.355 nan 8.250 nan 0.000 0.441 167 V N 3.983 123.838 119.914 -0.098 0.000 2.409 167 V HA 0.286 4.406 4.120 0.001 0.000 0.291 167 V C -0.683 175.335 176.094 -0.127 0.000 1.020 167 V CA -1.025 61.202 62.300 -0.122 0.000 0.848 167 V CB 1.573 33.355 31.823 -0.069 0.000 0.990 167 V HN 0.505 nan 8.190 nan 0.000 0.430 168 L N 6.545 127.657 121.223 -0.185 0.000 2.277 168 L HA 0.650 4.990 4.340 0.001 0.000 0.284 168 L C 0.616 177.389 176.870 -0.163 0.000 1.028 168 L CA 0.398 55.136 54.840 -0.169 0.000 0.835 168 L CB 1.369 43.273 42.059 -0.260 0.000 1.215 168 L HN 0.880 nan 8.230 nan 0.000 0.425 169 T N 0.160 114.631 114.554 -0.138 0.000 2.881 169 T HA 0.319 4.670 4.350 0.001 0.000 0.278 169 T C 0.428 175.002 174.700 -0.211 0.000 0.982 169 T CA -0.254 61.701 62.100 -0.241 0.000 0.989 169 T CB 0.436 69.119 68.868 -0.308 0.000 1.058 169 T HN 0.645 nan 8.240 nan 0.000 0.529 170 H N -1.325 117.655 119.070 -0.149 0.000 2.690 170 H HA -0.125 4.431 4.556 0.001 0.000 0.309 170 H C -0.435 174.759 175.328 -0.224 0.000 1.138 170 H CA 1.190 57.112 56.048 -0.210 0.000 1.142 170 H CB -2.427 27.269 29.762 -0.110 0.000 1.410 170 H HN 0.715 nan 8.280 nan 0.000 0.409 171 T N 0.859 115.291 114.554 -0.204 0.000 2.930 171 T HA 0.324 4.674 4.350 0.001 0.000 0.313 171 T C 0.521 175.076 174.700 -0.241 0.000 1.019 171 T CA -0.716 61.280 62.100 -0.173 0.000 1.004 171 T CB 1.768 70.562 68.868 -0.123 0.000 0.987 171 T HN 0.249 nan 8.240 nan 0.000 0.456 172 R N 2.908 123.258 120.500 -0.250 0.000 2.234 172 R HA 0.484 4.825 4.340 0.001 0.000 0.324 172 R C -0.428 175.748 176.300 -0.206 0.000 1.054 172 R CA -0.372 55.563 56.100 -0.276 0.000 0.912 172 R CB 0.410 30.539 30.300 -0.285 0.000 1.030 172 R HN 0.397 nan 8.270 nan 0.000 0.455 173 V N 5.342 125.129 119.914 -0.211 0.000 2.508 173 V HA 0.021 4.141 4.120 0.001 0.000 0.281 173 V C 0.723 176.654 176.094 -0.271 0.000 1.041 173 V CA 0.403 62.553 62.300 -0.249 0.000 1.016 173 V CB 1.337 32.991 31.823 -0.281 0.000 0.984 173 V HN 0.930 nan 8.190 nan 0.000 0.478 174 E N 2.202 122.240 120.200 -0.270 0.000 2.389 174 E HA 0.147 4.497 4.350 0.001 0.000 0.199 174 E C -0.037 176.413 176.600 -0.249 0.000 0.978 174 E CA 0.181 56.462 56.400 -0.198 0.000 0.912 174 E CB 0.592 30.218 29.700 -0.122 0.000 0.907 174 E HN 0.733 nan 8.360 nan 0.000 0.494 175 D N -1.425 118.714 120.400 -0.436 0.000 2.622 175 D HA 0.300 4.941 4.640 0.001 0.000 0.255 175 D C -1.722 174.215 176.300 -0.606 0.000 1.246 175 D CA -0.600 53.175 54.000 -0.375 0.000 0.795 175 D CB 1.250 41.978 40.800 -0.120 0.000 1.369 175 D HN -0.199 nan 8.370 nan 0.000 0.425 176 F N 0.459 120.408 119.950 -0.000 0.000 2.576 176 F HA 0.405 4.933 4.527 0.001 0.000 0.313 176 F C -0.148 175.631 175.800 -0.035 0.000 1.078 176 F CA -0.844 57.146 58.000 -0.017 0.000 0.921 176 F CB 1.961 40.946 39.000 -0.025 0.000 1.232 176 F HN -0.057 nan 8.300 nan 0.000 0.459 177 D N 2.757 123.240 120.400 0.137 0.000 2.440 177 D HA 0.368 5.008 4.640 0.001 0.000 0.252 177 D C -1.195 175.103 176.300 -0.003 0.000 1.180 177 D CA -0.223 53.805 54.000 0.047 0.000 0.894 177 D CB 0.835 41.653 40.800 0.030 0.000 1.111 177 D HN 0.206 nan 8.370 nan 0.000 0.544 178 I N 2.088 122.595 120.570 -0.104 0.000 2.359 178 I HA 0.403 4.573 4.170 0.001 0.000 0.294 178 I C 0.547 176.575 176.117 -0.147 0.000 0.987 178 I CA -0.587 60.578 61.300 -0.226 0.000 1.225 178 I CB 1.133 38.733 38.000 -0.665 0.000 1.366 178 I HN 0.185 nan 8.210 nan 0.000 0.466 179 S N 6.968 122.626 115.700 -0.070 0.000 2.638 179 S HA 0.515 4.985 4.470 0.001 0.000 0.302 179 S C -1.748 172.868 174.600 0.027 0.000 1.096 179 S CA -0.996 57.203 58.200 -0.003 0.000 0.953 179 S CB 2.177 65.384 63.200 0.011 0.000 1.107 179 S HN 0.461 nan 8.310 nan 0.000 0.503 180 P HA -0.063 nan 4.420 nan 0.000 0.225 180 P C 0.182 177.507 177.300 0.042 0.000 1.148 180 P CA 1.193 64.327 63.100 0.056 0.000 0.779 180 P CB -0.040 31.686 31.700 0.044 0.000 0.780 181 D N -1.450 118.970 120.400 0.035 0.000 2.540 181 D HA 0.092 4.732 4.640 0.001 0.000 0.229 181 D C -0.026 176.304 176.300 0.050 0.000 1.250 181 D CA -0.272 53.750 54.000 0.037 0.000 0.817 181 D CB 0.233 41.050 40.800 0.027 0.000 1.060 181 D HN 0.148 nan 8.370 nan 0.000 0.508 182 S N -0.823 114.906 115.700 0.048 0.000 2.595 182 S HA 0.571 5.041 4.470 0.001 0.000 0.270 182 S C -0.937 173.688 174.600 0.043 0.000 1.145 182 S CA -0.510 57.733 58.200 0.072 0.000 0.825 182 S CB 1.628 64.883 63.200 0.092 0.000 1.107 182 S HN 0.475 nan 8.310 nan 0.000 0.461 183 V N -1.115 118.835 119.914 0.059 0.000 2.914 183 V HA 0.977 5.098 4.120 0.001 0.000 0.314 183 V C -0.793 175.349 176.094 0.080 0.000 1.084 183 V CA -0.764 61.562 62.300 0.042 0.000 0.963 183 V CB 1.517 33.360 31.823 0.033 0.000 1.025 183 V HN 1.360 nan 8.190 nan 0.000 0.432 184 K N 2.818 123.272 120.400 0.089 0.000 2.527 184 K HA 0.795 5.115 4.320 0.001 0.000 0.260 184 K C -1.582 175.076 176.600 0.097 0.000 0.937 184 K CA -0.795 55.550 56.287 0.096 0.000 0.826 184 K CB 2.583 35.122 32.500 0.065 0.000 1.359 184 K HN 1.095 nan 8.250 nan 0.000 0.434 185 I N -0.878 119.740 120.570 0.080 0.000 2.828 185 I HA 0.585 4.755 4.170 0.001 0.000 0.302 185 I C -0.980 175.143 176.117 0.009 0.000 1.101 185 I CA -0.788 60.513 61.300 0.001 0.000 1.031 185 I CB 2.329 40.326 38.000 -0.004 0.000 1.231 185 I HN 0.439 nan 8.210 nan 0.000 0.427 186 E N 3.015 123.179 120.200 -0.059 0.000 2.195 186 E HA 0.608 4.958 4.350 0.001 0.000 0.271 186 E C -0.829 175.751 176.600 -0.033 0.000 0.923 186 E CA -0.355 56.015 56.400 -0.049 0.000 0.790 186 E CB 2.545 32.204 29.700 -0.069 0.000 1.155 186 E HN 0.870 nan 8.360 nan 0.000 0.402 187 T N -2.691 111.859 114.554 -0.006 0.000 2.843 187 T HA 0.566 4.917 4.350 0.001 0.000 0.302 187 T C 0.959 175.656 174.700 -0.004 0.000 1.232 187 T CA -0.185 61.923 62.100 0.015 0.000 1.009 187 T CB 1.533 70.475 68.868 0.123 0.000 1.254 187 T HN 0.280 nan 8.240 nan 0.000 0.504 188 A N 1.884 124.699 122.820 -0.008 0.000 1.863 188 A HA -0.215 4.105 4.320 0.001 0.000 0.218 188 A C 1.901 179.480 177.584 -0.007 0.000 1.233 188 A CA 2.420 54.450 52.037 -0.012 0.000 0.655 188 A CB -1.673 17.320 19.000 -0.012 0.000 0.839 188 A HN 0.950 nan 8.150 nan 0.000 0.454 189 N N -0.742 117.969 118.700 0.018 0.000 2.515 189 N HA 0.300 5.041 4.740 0.001 0.000 0.185 189 N C 0.516 176.014 175.510 -0.020 0.000 1.109 189 N CA 0.233 53.294 53.050 0.018 0.000 0.903 189 N CB 0.141 38.660 38.487 0.054 0.000 0.969 189 N HN 0.645 nan 8.380 nan 0.000 0.450 190 G N -0.127 108.630 108.800 -0.072 0.000 2.338 190 G HA2 0.215 4.175 3.960 0.001 0.000 0.295 190 G HA3 0.215 4.175 3.960 0.001 0.000 0.295 190 G C -1.434 173.192 174.900 -0.457 0.000 1.461 190 G CA -0.756 44.179 45.100 -0.275 0.000 0.817 190 G HN 0.051 nan 8.290 nan 0.000 0.556 191 S N -0.804 114.584 115.700 -0.521 0.000 2.608 191 S HA 0.866 5.337 4.470 0.001 0.000 0.291 191 S C -1.140 173.088 174.600 -0.620 0.000 1.146 191 S CA -0.696 57.271 58.200 -0.388 0.000 1.043 191 S CB 1.576 64.671 63.200 -0.176 0.000 1.037 191 S HN 0.670 nan 8.310 nan 0.000 0.520 192 Y N 0.234 120.557 120.300 0.039 0.000 2.477 192 Y HA 0.640 5.190 4.550 0.001 0.000 0.347 192 Y C 0.581 176.532 175.900 0.085 0.000 0.981 192 Y CA -0.710 57.444 58.100 0.090 0.000 1.033 192 Y CB 2.486 40.995 38.460 0.081 0.000 1.245 192 Y HN 0.973 nan 8.280 nan 0.000 0.455 193 T N -0.516 114.196 114.554 0.264 0.000 2.916 193 T HA 1.006 5.357 4.350 0.001 0.000 0.292 193 T C -0.652 174.094 174.700 0.076 0.000 1.055 193 T CA -0.604 61.611 62.100 0.191 0.000 1.009 193 T CB 2.133 71.139 68.868 0.230 0.000 1.118 193 T HN 1.081 nan 8.240 nan 0.000 0.497 194 A N 0.734 123.569 122.820 0.026 0.000 2.536 194 A HA 0.660 4.981 4.320 0.001 0.000 0.293 194 A C -0.194 177.426 177.584 0.061 0.000 1.119 194 A CA -0.643 51.303 52.037 -0.152 0.000 0.654 194 A CB 0.573 19.537 19.000 -0.060 0.000 1.291 194 A HN 0.695 nan 8.150 nan 0.000 0.439 195 D N 0.280 120.718 120.400 0.063 0.000 2.249 195 D HA 0.120 4.760 4.640 0.001 0.000 0.205 195 D C -0.014 176.318 176.300 0.053 0.000 0.962 195 D CA 1.276 55.337 54.000 0.101 0.000 0.860 195 D CB 0.283 41.147 40.800 0.106 0.000 0.955 195 D HN 0.327 nan 8.370 nan 0.000 0.505 196 K N 0.284 120.702 120.400 0.029 0.000 2.477 196 K HA 0.489 4.809 4.320 0.001 0.000 0.255 196 K C -1.102 175.502 176.600 0.006 0.000 0.952 196 K CA -0.924 55.373 56.287 0.017 0.000 0.826 196 K CB 2.975 35.482 32.500 0.012 0.000 1.331 196 K HN -0.085 nan 8.250 nan 0.000 0.437 197 L N 2.187 123.412 121.223 0.002 0.000 2.385 197 L HA 0.583 4.924 4.340 0.001 0.000 0.273 197 L C -1.315 175.549 176.870 -0.010 0.000 0.990 197 L CA -0.469 54.371 54.840 0.000 0.000 0.821 197 L CB 1.383 43.444 42.059 0.004 0.000 1.279 197 L HN 0.596 nan 8.230 nan 0.000 0.412 198 I N 5.358 125.921 120.570 -0.011 0.000 2.406 198 I HA 0.458 4.629 4.170 0.001 0.000 0.290 198 I C -0.910 175.207 176.117 0.000 0.000 0.999 198 I CA -0.871 60.421 61.300 -0.013 0.000 1.124 198 I CB 2.000 39.985 38.000 -0.025 0.000 1.289 198 I HN 0.271 nan 8.210 nan 0.000 0.441 199 V N 5.138 125.050 119.914 -0.003 0.000 2.357 199 V HA 0.387 4.508 4.120 0.001 0.000 0.284 199 V C -0.012 176.112 176.094 0.051 0.000 1.018 199 V CA -0.376 61.935 62.300 0.017 0.000 0.841 199 V CB 1.326 33.112 31.823 -0.062 0.000 0.991 199 V HN 0.862 nan 8.190 nan 0.000 0.437 200 S N 3.778 119.528 115.700 0.082 0.000 2.359 200 S HA 0.427 4.898 4.470 0.001 0.000 0.148 200 S C -0.057 174.635 174.600 0.155 0.000 1.610 200 S CA -0.598 57.669 58.200 0.113 0.000 1.274 200 S CB 0.350 63.589 63.200 0.065 0.000 1.380 200 S HN 0.582 nan 8.310 nan 0.000 0.380 201 M N 2.107 121.825 119.600 0.197 0.000 2.505 201 M HA 0.300 4.780 4.480 0.001 0.000 0.230 201 M C 1.526 178.060 176.300 0.390 0.000 1.153 201 M CA 0.384 55.843 55.300 0.266 0.000 0.997 201 M CB -0.353 32.413 32.600 0.277 0.000 1.606 201 M HN 0.900 nan 8.290 nan 0.000 0.481 202 G N 1.576 110.575 108.800 0.330 0.000 2.634 202 G HA2 -0.411 3.549 3.960 0.001 0.000 0.309 202 G HA3 -0.411 3.549 3.960 0.001 0.000 0.309 202 G C 0.886 175.965 174.900 0.299 0.000 1.265 202 G CA 0.479 45.788 45.100 0.347 0.000 0.998 202 G HN 0.498 nan 8.290 nan 0.000 0.551 203 A N -1.347 121.615 122.820 0.236 0.000 2.024 203 A HA -0.038 4.282 4.320 0.001 0.000 0.220 203 A C 2.094 179.635 177.584 -0.072 0.000 1.164 203 A CA 2.228 54.247 52.037 -0.030 0.000 0.643 203 A CB -0.534 18.275 19.000 -0.319 0.000 0.806 203 A HN 0.725 nan 8.150 nan 0.000 0.451 204 W N 0.045 121.419 121.300 0.123 0.000 2.825 204 W HA -0.027 4.634 4.660 0.001 0.000 0.243 204 W C 1.444 178.021 176.519 0.097 0.000 1.293 204 W CA 0.629 58.038 57.345 0.107 0.000 1.403 204 W CB -0.667 28.862 29.460 0.116 0.000 1.134 204 W HN 0.589 nan 8.180 nan 0.000 0.666 205 N N 0.461 119.319 118.700 0.263 0.000 2.289 205 N HA -0.172 4.569 4.740 0.001 0.000 0.184 205 N C 1.983 177.560 175.510 0.112 0.000 1.016 205 N CA 1.833 54.987 53.050 0.173 0.000 0.872 205 N CB -0.192 38.371 38.487 0.126 0.000 0.973 205 N HN -0.069 nan 8.380 nan 0.000 0.433 206 S N 0.263 116.008 115.700 0.074 0.000 2.474 206 S HA -0.017 4.454 4.470 0.001 0.000 0.235 206 S C 1.428 176.051 174.600 0.039 0.000 0.997 206 S CA 0.769 58.985 58.200 0.027 0.000 0.949 206 S CB 0.081 63.265 63.200 -0.027 0.000 0.766 206 S HN 0.275 nan 8.310 nan 0.000 0.517 207 K N -0.569 119.882 120.400 0.084 0.000 2.399 207 K HA 0.344 4.664 4.320 0.001 0.000 0.196 207 K C 0.536 177.222 176.600 0.143 0.000 1.117 207 K CA 0.007 56.357 56.287 0.104 0.000 0.965 207 K CB 0.165 32.743 32.500 0.130 0.000 0.983 207 K HN 0.194 nan 8.250 nan 0.000 0.531 208 L N 0.798 122.134 121.223 0.187 0.000 2.693 208 L HA 0.199 4.540 4.340 0.001 0.000 0.235 208 L C 1.442 178.438 176.870 0.209 0.000 1.127 208 L CA 0.708 55.679 54.840 0.219 0.000 0.914 208 L CB -0.006 42.223 42.059 0.283 0.000 1.193 208 L HN 0.055 nan 8.230 nan 0.000 0.502 209 L N -0.468 120.836 121.223 0.134 0.000 2.376 209 L HA -0.120 4.221 4.340 0.001 0.000 0.219 209 L C 2.415 179.335 176.870 0.082 0.000 1.133 209 L CA 1.060 55.946 54.840 0.076 0.000 0.816 209 L CB -0.393 41.685 42.059 0.032 0.000 0.933 209 L HN 0.423 nan 8.230 nan 0.000 0.449 210 S N -0.885 114.875 115.700 0.099 0.000 2.447 210 S HA -0.125 4.345 4.470 0.001 0.000 0.233 210 S C 1.782 176.456 174.600 0.125 0.000 1.006 210 S CA 0.555 58.810 58.200 0.093 0.000 0.957 210 S CB -0.172 63.076 63.200 0.080 0.000 0.773 210 S HN 0.284 nan 8.310 nan 0.000 0.507 211 K N 0.961 121.468 120.400 0.178 0.000 2.504 211 K HA 0.255 4.575 4.320 0.001 0.000 0.195 211 K C 0.912 177.653 176.600 0.235 0.000 1.036 211 K CA 0.371 56.803 56.287 0.242 0.000 0.984 211 K CB -0.321 32.407 32.500 0.380 0.000 0.788 211 K HN 0.480 nan 8.250 nan 0.000 0.488 212 L N 0.480 121.790 121.223 0.145 0.000 3.014 212 L HA 0.180 4.520 4.340 0.001 0.000 0.263 212 L C 0.335 177.360 176.870 0.258 0.000 1.207 212 L CA -0.156 54.763 54.840 0.132 0.000 1.017 212 L CB -0.283 41.796 42.059 0.033 0.000 1.360 212 L HN 0.290 nan 8.230 nan 0.000 0.560 213 N N 0.920 119.722 118.700 0.171 0.000 2.776 213 N HA -0.187 4.554 4.740 0.001 0.000 0.250 213 N C -0.587 174.989 175.510 0.110 0.000 1.112 213 N CA 0.134 53.274 53.050 0.150 0.000 0.733 213 N CB -0.528 38.070 38.487 0.185 0.000 1.097 213 N HN 0.294 nan 8.380 nan 0.000 0.558 214 L N 0.609 121.871 121.223 0.066 0.000 2.329 214 L HA 0.420 4.761 4.340 0.001 0.000 0.279 214 L C -0.312 176.562 176.870 0.006 0.000 1.014 214 L CA -0.708 54.128 54.840 -0.007 0.000 0.814 214 L CB 1.709 43.719 42.059 -0.080 0.000 1.257 214 L HN 0.009 nan 8.230 nan 0.000 0.424 215 D N 4.010 124.407 120.400 -0.005 0.000 2.420 215 D HA 0.487 5.127 4.640 0.001 0.000 0.255 215 D C -0.994 175.302 176.300 -0.007 0.000 1.185 215 D CA -0.087 53.915 54.000 0.003 0.000 0.904 215 D CB 0.683 41.488 40.800 0.008 0.000 1.102 215 D HN 0.248 nan 8.370 nan 0.000 0.534 216 I N 3.739 124.305 120.570 -0.006 0.000 2.447 216 I HA 0.325 4.495 4.170 0.001 0.000 0.287 216 I C -2.156 173.961 176.117 -0.000 0.000 1.023 216 I CA -2.282 59.013 61.300 -0.009 0.000 1.083 216 I CB 2.275 40.263 38.000 -0.019 0.000 1.245 216 I HN 0.095 nan 8.210 nan 0.000 0.434 217 P HA 0.240 nan 4.420 nan 0.000 0.265 217 P C -1.129 176.177 177.300 0.010 0.000 1.222 217 P CA 0.282 63.385 63.100 0.006 0.000 0.767 217 P CB 0.294 32.000 31.700 0.009 0.000 0.801 218 L N 3.269 124.495 121.223 0.005 0.000 2.476 218 L HA 0.391 4.731 4.340 0.001 0.000 0.269 218 L C -0.324 176.539 176.870 -0.011 0.000 0.965 218 L CA -0.765 54.083 54.840 0.012 0.000 0.845 218 L CB 2.418 44.484 42.059 0.012 0.000 1.259 218 L HN 0.187 nan 8.230 nan 0.000 0.403 219 Q N 5.341 125.143 119.800 0.004 0.000 2.341 219 Q HA 0.513 4.853 4.340 0.001 0.000 0.268 219 Q C -2.682 173.237 176.000 -0.135 0.000 1.013 219 Q CA -1.773 53.967 55.803 -0.106 0.000 0.798 219 Q CB 2.234 30.892 28.738 -0.132 0.000 1.253 219 Q HN 0.156 nan 8.270 nan 0.000 0.457 220 P HA 0.220 nan 4.420 nan 0.000 0.279 220 P C -1.422 175.667 177.300 -0.351 0.000 1.239 220 P CA -0.027 62.978 63.100 -0.158 0.000 0.789 220 P CB 0.519 32.104 31.700 -0.193 0.000 0.933 221 Y N 0.343 120.567 120.300 -0.126 0.000 2.462 221 Y HA 0.444 4.995 4.550 0.001 0.000 0.346 221 Y C 0.808 176.538 175.900 -0.284 0.000 0.976 221 Y CA -0.944 57.018 58.100 -0.230 0.000 1.044 221 Y CB 2.135 40.429 38.460 -0.278 0.000 1.230 221 Y HN 0.166 nan 8.280 nan 0.000 0.455 222 R N 3.044 123.432 120.500 -0.186 0.000 2.267 222 R HA 0.284 4.624 4.340 0.001 0.000 0.319 222 R C -1.204 174.908 176.300 -0.314 0.000 1.067 222 R CA -0.309 55.661 56.100 -0.216 0.000 0.936 222 R CB 0.450 30.619 30.300 -0.219 0.000 1.006 222 R HN 0.609 nan 8.270 nan 0.000 0.452 223 Q N 4.366 123.984 119.800 -0.303 0.000 2.310 223 Q HA 0.248 4.588 4.340 0.001 0.000 0.270 223 Q C -0.516 175.408 176.000 -0.128 0.000 1.025 223 Q CA -0.694 54.891 55.803 -0.363 0.000 0.772 223 Q CB 2.055 30.333 28.738 -0.767 0.000 1.253 223 Q HN 0.590 nan 8.270 nan 0.000 0.450 224 V N -0.195 119.702 119.914 -0.028 0.000 2.975 224 V HA 0.925 5.046 4.120 0.001 0.000 0.318 224 V C 0.074 176.294 176.094 0.209 0.000 1.077 224 V CA -0.795 61.594 62.300 0.148 0.000 1.000 224 V CB 1.816 33.761 31.823 0.202 0.000 1.066 224 V HN 0.475 nan 8.190 nan 0.000 0.452 225 V N -0.592 119.478 119.914 0.261 0.000 2.925 225 V HA 1.044 5.165 4.120 0.001 0.000 0.311 225 V C 0.073 176.199 176.094 0.053 0.000 1.104 225 V CA 0.044 62.422 62.300 0.130 0.000 0.954 225 V CB 1.200 33.031 31.823 0.013 0.000 1.022 225 V HN 1.525 nan 8.190 nan 0.000 0.427 226 G N 1.441 110.210 108.800 -0.053 0.000 2.571 226 G HA2 0.748 4.709 3.960 0.001 0.000 0.304 226 G HA3 0.748 4.709 3.960 0.001 0.000 0.304 226 G C -1.764 172.862 174.900 -0.457 0.000 1.314 226 G CA -0.711 44.162 45.100 -0.378 0.000 0.975 226 G HN 0.611 nan 8.290 nan 0.000 0.485 227 F N 0.645 120.229 119.950 -0.610 0.000 2.426 227 F HA 0.595 5.122 4.527 0.001 0.000 0.348 227 F C -0.427 175.034 175.800 -0.566 0.000 1.124 227 F CA -0.506 57.286 58.000 -0.346 0.000 1.008 227 F CB 1.866 40.726 39.000 -0.233 0.000 1.139 227 F HN 0.219 nan 8.300 nan 0.000 0.452 228 F N 0.937 120.924 119.950 0.060 0.000 2.508 228 F HA 0.374 4.902 4.527 0.001 0.000 0.325 228 F C 0.186 175.984 175.800 -0.003 0.000 1.090 228 F CA -1.257 56.750 58.000 0.010 0.000 0.945 228 F CB 1.415 40.393 39.000 -0.036 0.000 1.156 228 F HN 0.294 nan 8.300 nan 0.000 0.463 229 E N 1.553 121.852 120.200 0.165 0.000 2.415 229 E HA 0.338 4.688 4.350 0.001 0.000 0.263 229 E C -1.032 175.606 176.600 0.063 0.000 0.995 229 E CA 0.329 56.784 56.400 0.091 0.000 0.915 229 E CB 0.504 30.244 29.700 0.066 0.000 0.951 229 E HN 0.585 nan 8.360 nan 0.000 0.449 230 S N 2.922 118.645 115.700 0.038 0.000 2.661 230 S HA 0.242 4.712 4.470 0.001 0.000 0.285 230 S C -1.205 173.448 174.600 0.090 0.000 1.138 230 S CA -0.985 57.213 58.200 -0.002 0.000 0.855 230 S CB 1.119 64.252 63.200 -0.111 0.000 1.136 230 S HN 0.607 nan 8.310 nan 0.000 0.484 231 D N 1.523 122.037 120.400 0.190 0.000 2.359 231 D HA 0.110 4.750 4.640 0.001 0.000 0.250 231 D C 0.873 177.269 176.300 0.159 0.000 1.264 231 D CA 0.028 54.130 54.000 0.169 0.000 0.911 231 D CB 0.387 41.291 40.800 0.173 0.000 1.056 231 D HN 0.344 nan 8.370 nan 0.000 0.499 232 E N 1.634 121.889 120.200 0.092 0.000 2.204 232 E HA -0.160 4.191 4.350 0.001 0.000 0.195 232 E C 1.744 178.363 176.600 0.032 0.000 0.990 232 E CA 0.712 57.154 56.400 0.069 0.000 0.821 232 E CB -0.116 29.620 29.700 0.060 0.000 0.750 232 E HN 0.597 nan 8.360 nan 0.000 0.477 233 S N 0.049 115.756 115.700 0.012 0.000 2.507 233 S HA -0.041 4.430 4.470 0.001 0.000 0.235 233 S C 1.622 176.185 174.600 -0.061 0.000 0.988 233 S CA 0.762 58.956 58.200 -0.011 0.000 0.944 233 S CB 0.113 63.306 63.200 -0.012 0.000 0.762 233 S HN 0.156 nan 8.310 nan 0.000 0.526 234 K N -1.016 119.294 120.400 -0.151 0.000 2.443 234 K HA 0.254 4.575 4.320 0.001 0.000 0.200 234 K C 0.523 176.803 176.600 -0.533 0.000 1.278 234 K CA 0.303 56.368 56.287 -0.370 0.000 0.925 234 K CB 0.190 32.279 32.500 -0.686 0.000 1.225 234 K HN 0.411 nan 8.250 nan 0.000 0.514 235 Y N 0.911 121.073 120.300 -0.230 0.000 2.458 235 Y HA 0.241 4.792 4.550 0.001 0.000 0.256 235 Y C 0.830 176.639 175.900 -0.151 0.000 1.159 235 Y CA -0.442 57.365 58.100 -0.488 0.000 1.261 235 Y CB 0.880 38.982 38.460 -0.597 0.000 1.119 235 Y HN -0.136 nan 8.280 nan 0.000 0.524 236 S N 0.839 116.584 115.700 0.074 0.000 2.580 236 S HA -0.028 4.443 4.470 0.001 0.000 0.274 236 S C 1.369 176.037 174.600 0.113 0.000 1.329 236 S CA -0.318 57.929 58.200 0.078 0.000 1.036 236 S CB 0.587 63.833 63.200 0.077 0.000 0.919 236 S HN 0.556 nan 8.310 nan 0.000 0.515 237 N N 2.819 121.538 118.700 0.033 0.000 2.289 237 N HA -0.129 4.612 4.740 0.001 0.000 0.184 237 N C 0.826 176.430 175.510 0.157 0.000 1.016 237 N CA 1.858 54.957 53.050 0.082 0.000 0.872 237 N CB -0.157 38.386 38.487 0.094 0.000 0.973 237 N HN 0.616 nan 8.380 nan 0.000 0.433 238 D N -0.255 120.229 120.400 0.140 0.000 2.218 238 D HA -0.111 4.530 4.640 0.001 0.000 0.204 238 D C 0.894 177.263 176.300 0.116 0.000 0.976 238 D CA 0.653 54.729 54.000 0.127 0.000 0.853 238 D CB -0.031 40.832 40.800 0.106 0.000 0.939 238 D HN 0.375 nan 8.370 nan 0.000 0.481 239 I N 0.787 121.431 120.570 0.123 0.000 3.889 239 I HA 0.006 4.176 4.170 0.001 0.000 0.332 239 I C -0.640 175.576 176.117 0.164 0.000 1.493 239 I CA -0.044 61.326 61.300 0.116 0.000 1.158 239 I CB -0.275 37.776 38.000 0.085 0.000 1.117 239 I HN -0.228 nan 8.210 nan 0.000 0.411 240 D N 0.205 120.717 120.400 0.186 0.000 2.870 240 D HA -0.309 4.332 4.640 0.001 0.000 0.228 240 D C 0.128 176.592 176.300 0.273 0.000 1.147 240 D CA 0.711 54.844 54.000 0.222 0.000 0.757 240 D CB -1.838 39.081 40.800 0.199 0.000 1.091 240 D HN 0.338 nan 8.370 nan 0.000 0.429 241 F N 1.339 121.370 119.950 0.135 0.000 2.495 241 F HA 0.292 4.820 4.527 0.001 0.000 0.365 241 F C -1.623 174.212 175.800 0.057 0.000 1.090 241 F CA -1.149 56.909 58.000 0.097 0.000 1.235 241 F CB 0.833 39.877 39.000 0.074 0.000 1.119 241 F HN -0.150 nan 8.300 nan 0.000 0.562 242 P HA 0.272 nan 4.420 nan 0.000 0.280 242 P C -0.559 176.705 177.300 -0.061 0.000 1.272 242 P CA -0.394 62.561 63.100 -0.242 0.000 0.819 242 P CB 1.071 32.560 31.700 -0.352 0.000 1.122 243 G N -0.023 108.772 108.800 -0.008 0.000 2.572 243 G HA2 0.551 4.511 3.960 0.001 0.000 0.261 243 G HA3 0.551 4.511 3.960 0.001 0.000 0.261 243 G C -0.938 173.913 174.900 -0.082 0.000 1.197 243 G CA -0.445 44.572 45.100 -0.138 0.000 0.870 243 G HN 0.570 nan 8.290 nan 0.000 0.548 244 F N -1.919 117.837 119.950 -0.324 0.000 2.693 244 F HA 0.736 5.263 4.527 0.001 0.000 0.309 244 F C -0.831 174.809 175.800 -0.267 0.000 1.129 244 F CA -1.727 56.103 58.000 -0.283 0.000 0.948 244 F CB 2.173 41.000 39.000 -0.288 0.000 1.315 244 F HN 0.578 nan 8.300 nan 0.000 0.447 245 M N 4.331 123.897 119.600 -0.058 0.000 2.206 245 M HA 0.679 5.160 4.480 0.001 0.000 0.272 245 M C -2.059 174.216 176.300 -0.042 0.000 1.012 245 M CA -0.579 54.658 55.300 -0.104 0.000 0.986 245 M CB 1.782 34.306 32.600 -0.126 0.000 1.740 245 M HN 0.989 nan 8.290 nan 0.000 0.472 246 V N 0.975 120.808 119.914 -0.134 0.000 3.102 246 V HA 0.753 4.874 4.120 0.001 0.000 0.312 246 V C -1.321 174.739 176.094 -0.058 0.000 1.135 246 V CA -0.639 61.528 62.300 -0.221 0.000 1.022 246 V CB 2.118 33.446 31.823 -0.824 0.000 1.056 246 V HN 0.933 nan 8.190 nan 0.000 0.436 247 E N 1.223 121.451 120.200 0.048 0.000 2.165 247 E HA 0.684 5.034 4.350 0.001 0.000 0.266 247 E C -0.790 175.909 176.600 0.164 0.000 0.889 247 E CA -0.704 55.758 56.400 0.104 0.000 0.756 247 E CB 2.037 31.799 29.700 0.104 0.000 1.131 247 E HN 1.063 nan 8.360 nan 0.000 0.411 248 V N 1.366 121.429 119.914 0.249 0.000 3.166 248 V HA 0.564 4.685 4.120 0.001 0.000 0.317 248 V C -2.216 174.041 176.094 0.272 0.000 1.136 248 V CA -1.974 60.514 62.300 0.313 0.000 1.035 248 V CB 1.169 33.216 31.823 0.373 0.000 1.110 248 V HN 0.561 nan 8.190 nan 0.000 0.450 249 P HA -0.116 nan 4.420 nan 0.000 0.216 249 P C 0.784 178.202 177.300 0.197 0.000 1.154 249 P CA 1.725 64.949 63.100 0.206 0.000 0.865 249 P CB -0.013 31.805 31.700 0.198 0.000 0.789 250 N N -0.858 117.991 118.700 0.249 0.000 2.276 250 N HA 0.226 4.967 4.740 0.001 0.000 0.212 250 N C 0.946 176.652 175.510 0.327 0.000 1.127 250 N CA 0.770 53.968 53.050 0.248 0.000 0.834 250 N CB 0.695 39.313 38.487 0.219 0.000 1.014 250 N HN 0.167 nan 8.380 nan 0.000 0.491 251 G N 0.163 109.142 108.800 0.297 0.000 2.315 251 G HA2 0.005 3.965 3.960 0.001 0.000 0.296 251 G HA3 0.005 3.965 3.960 0.001 0.000 0.296 251 G C -1.512 173.518 174.900 0.217 0.000 1.289 251 G CA -0.942 44.310 45.100 0.254 0.000 0.996 251 G HN 0.050 nan 8.290 nan 0.000 0.487 252 I N 0.500 121.115 120.570 0.075 0.000 2.412 252 I HA 0.594 4.764 4.170 0.001 0.000 0.296 252 I C -0.669 175.414 176.117 -0.057 0.000 0.987 252 I CA -0.718 60.581 61.300 -0.002 0.000 1.180 252 I CB 1.591 39.496 38.000 -0.158 0.000 1.340 252 I HN 0.485 nan 8.210 nan 0.000 0.455 253 Y N 4.952 125.199 120.300 -0.088 0.000 2.536 253 Y HA 0.550 5.101 4.550 0.001 0.000 0.347 253 Y C -0.627 175.112 175.900 -0.269 0.000 1.000 253 Y CA -0.749 57.202 58.100 -0.248 0.000 1.051 253 Y CB 2.032 40.035 38.460 -0.762 0.000 1.259 253 Y HN 0.432 nan 8.280 nan 0.000 0.468 254 Y N -0.846 119.300 120.300 -0.257 0.000 2.581 254 Y HA 1.005 5.556 4.550 0.001 0.000 0.345 254 Y C -0.451 174.926 175.900 -0.872 0.000 1.036 254 Y CA -1.723 56.024 58.100 -0.589 0.000 1.042 254 Y CB 1.733 39.886 38.460 -0.511 0.000 1.289 254 Y HN 0.716 nan 8.280 nan 0.000 0.471 255 G N 0.784 108.561 108.800 -1.705 0.000 2.608 255 G HA2 0.642 4.602 3.960 0.001 0.000 0.291 255 G HA3 0.642 4.602 3.960 0.001 0.000 0.291 255 G C -2.433 171.615 174.900 -1.420 0.000 1.425 255 G CA -1.141 43.052 45.100 -1.512 0.000 0.787 255 G HN 0.558 nan 8.290 nan 0.000 0.484 256 F N 0.543 120.318 119.950 -0.291 0.000 2.576 256 F HA 0.617 5.145 4.527 0.001 0.000 0.313 256 F C -1.993 173.837 175.800 0.050 0.000 1.078 256 F CA -1.884 56.078 58.000 -0.064 0.000 0.921 256 F CB 2.986 41.977 39.000 -0.015 0.000 1.232 256 F HN 0.240 nan 8.300 nan 0.000 0.459 257 P HA 0.038 nan 4.420 nan 0.000 0.274 257 P C -0.499 176.635 177.300 -0.278 0.000 1.246 257 P CA -0.294 62.855 63.100 0.083 0.000 0.795 257 P CB 1.329 33.069 31.700 0.066 0.000 1.006 258 S N 0.592 116.219 115.700 -0.123 0.000 2.531 258 S HA 0.298 4.768 4.470 0.001 0.000 0.279 258 S C -0.847 173.661 174.600 -0.155 0.000 1.305 258 S CA -0.382 57.783 58.200 -0.058 0.000 1.058 258 S CB -1.060 62.169 63.200 0.050 0.000 0.899 258 S HN 0.210 nan 8.310 nan 0.000 0.493 259 F N 2.814 122.883 119.950 0.198 0.000 2.402 259 F HA 0.493 5.020 4.527 0.001 0.000 0.355 259 F C 1.356 177.221 175.800 0.109 0.000 1.123 259 F CA -0.234 57.867 58.000 0.169 0.000 1.021 259 F CB 1.495 40.623 39.000 0.213 0.000 1.160 259 F HN 0.858 nan 8.300 nan 0.000 0.451 260 G N 2.183 111.133 108.800 0.251 0.000 2.356 260 G HA2 -0.027 3.933 3.960 0.001 0.000 0.296 260 G HA3 -0.027 3.933 3.960 0.001 0.000 0.296 260 G C 1.047 176.014 174.900 0.112 0.000 1.022 260 G CA 0.523 45.711 45.100 0.146 0.000 0.961 260 G HN 1.747 nan 8.290 nan 0.000 0.510 261 G N -2.181 106.687 108.800 0.113 0.000 2.168 261 G HA2 -0.188 3.772 3.960 0.001 0.000 0.257 261 G HA3 -0.188 3.772 3.960 0.001 0.000 0.257 261 G C 2.013 176.967 174.900 0.091 0.000 0.997 261 G CA 1.678 46.830 45.100 0.087 0.000 0.708 261 G HN 2.315 nan 8.290 nan 0.000 0.520 262 C N -0.749 118.632 119.300 0.134 0.000 2.472 262 C HA 0.546 5.007 4.460 0.001 0.000 0.278 262 C C 1.797 176.907 174.990 0.201 0.000 1.447 262 C CA 0.184 59.282 59.018 0.133 0.000 1.773 262 C CB -1.214 26.641 27.740 0.191 0.000 1.793 262 C HN 2.460 nan 8.230 nan 0.000 0.544 263 G N 0.260 109.170 108.800 0.183 0.000 2.692 263 G HA2 0.007 3.968 3.960 0.001 0.000 0.686 263 G HA3 0.007 3.968 3.960 0.001 0.000 0.686 263 G C -0.791 174.216 174.900 0.178 0.000 1.243 263 G CA -0.229 44.972 45.100 0.169 0.000 0.782 263 G HN 1.140 nan 8.290 nan 0.000 0.625 264 L N 0.609 121.889 121.223 0.095 0.000 2.490 264 L HA 0.576 4.916 4.340 0.001 0.000 0.274 264 L C 0.781 177.704 176.870 0.088 0.000 1.201 264 L CA -0.073 54.810 54.840 0.072 0.000 0.869 264 L CB 0.409 42.431 42.059 -0.061 0.000 1.123 264 L HN 0.727 nan 8.230 nan 0.000 0.484 265 K N 5.192 125.594 120.400 0.003 0.000 2.244 265 K HA 0.562 4.882 4.320 0.001 0.000 0.260 265 K C -1.642 174.946 176.600 -0.019 0.000 0.951 265 K CA -0.791 55.338 56.287 -0.264 0.000 0.826 265 K CB 1.536 33.586 32.500 -0.751 0.000 1.108 265 K HN 0.579 nan 8.250 nan 0.000 0.433 266 L N 2.257 123.465 121.223 -0.026 0.000 2.409 266 L HA 0.719 5.059 4.340 0.001 0.000 0.262 266 L C -1.045 175.711 176.870 -0.190 0.000 0.992 266 L CA -0.104 54.686 54.840 -0.084 0.000 0.817 266 L CB 2.340 44.442 42.059 0.073 0.000 1.350 266 L HN 0.755 nan 8.230 nan 0.000 0.411 267 G N 1.618 110.059 108.800 -0.598 0.000 2.620 267 G HA2 0.423 4.383 3.960 0.001 0.000 0.301 267 G HA3 0.423 4.383 3.960 0.001 0.000 0.301 267 G C -2.356 172.273 174.900 -0.451 0.000 1.347 267 G CA -0.390 44.341 45.100 -0.614 0.000 0.971 267 G HN 0.453 nan 8.290 nan 0.000 0.488 268 Y N 1.664 121.814 120.300 -0.251 0.000 2.385 268 Y HA 0.384 4.935 4.550 0.001 0.000 0.341 268 Y C 1.008 176.840 175.900 -0.114 0.000 0.965 268 Y CA -1.226 56.624 58.100 -0.417 0.000 1.180 268 Y CB 1.190 39.487 38.460 -0.271 0.000 1.139 268 Y HN 0.761 nan 8.280 nan 0.000 0.502 269 H N 2.422 121.455 119.070 -0.063 0.000 2.384 269 H HA -0.020 4.536 4.556 0.001 0.000 0.300 269 H C 1.654 176.855 175.328 -0.212 0.000 1.057 269 H CA 2.273 58.345 56.048 0.040 0.000 1.370 269 H CB 0.403 30.212 29.762 0.078 0.000 1.417 269 H HN 0.635 nan 8.280 nan 0.000 0.527 270 T N -2.207 112.082 114.554 -0.441 0.000 3.113 270 T HA 0.033 4.384 4.350 0.001 0.000 0.256 270 T C 0.217 174.577 174.700 -0.565 0.000 1.131 270 T CA -0.100 61.706 62.100 -0.490 0.000 1.074 270 T CB -0.339 68.363 68.868 -0.277 0.000 0.944 270 T HN 0.170 nan 8.240 nan 0.000 0.516 271 F N 0.915 120.279 119.950 -0.977 0.000 2.551 271 F HA 0.724 5.252 4.527 0.001 0.000 0.316 271 F C -0.174 175.311 175.800 -0.525 0.000 1.089 271 F CA -0.700 56.865 58.000 -0.725 0.000 0.915 271 F CB 1.776 40.307 39.000 -0.783 0.000 1.186 271 F HN 0.205 nan 8.300 nan 0.000 0.456 272 G N 3.673 111.438 108.800 -1.725 0.000 2.632 272 G HA2 0.442 4.403 3.960 0.001 0.000 0.292 272 G HA3 0.442 4.403 3.960 0.001 0.000 0.292 272 G C -2.214 172.091 174.900 -0.992 0.000 1.465 272 G CA -0.969 43.381 45.100 -1.250 0.000 0.824 272 G HN 0.596 nan 8.290 nan 0.000 0.509 273 Q N 0.827 120.230 119.800 -0.662 0.000 2.288 273 Q HA 0.372 4.713 4.340 0.001 0.000 0.254 273 Q C 0.157 175.983 176.000 -0.291 0.000 0.932 273 Q CA 0.017 55.579 55.803 -0.403 0.000 0.902 273 Q CB 1.276 29.761 28.738 -0.421 0.000 1.203 273 Q HN 0.395 nan 8.270 nan 0.000 0.415 274 K N 2.663 122.895 120.400 -0.280 0.000 2.416 274 K HA 0.295 4.616 4.320 0.001 0.000 0.283 274 K C -0.280 176.151 176.600 -0.281 0.000 1.037 274 K CA 0.012 56.037 56.287 -0.436 0.000 0.995 274 K CB 0.108 32.392 32.500 -0.360 0.000 0.938 274 K HN 0.528 nan 8.250 nan 0.000 0.475 275 I N -1.831 118.563 120.570 -0.293 0.000 3.354 275 I HA 0.410 4.580 4.170 0.001 0.000 0.316 275 I C -1.094 174.911 176.117 -0.186 0.000 1.182 275 I CA -0.935 60.254 61.300 -0.185 0.000 0.942 275 I CB 1.662 39.575 38.000 -0.145 0.000 1.299 275 I HN 0.351 nan 8.210 nan 0.000 0.473 276 D N 1.966 122.282 120.400 -0.141 0.000 2.375 276 D HA 0.412 5.053 4.640 0.001 0.000 0.247 276 D C -2.078 174.111 176.300 -0.185 0.000 1.061 276 D CA -2.030 51.881 54.000 -0.149 0.000 0.834 276 D CB 2.876 43.626 40.800 -0.084 0.000 1.247 276 D HN 0.425 nan 8.370 nan 0.000 0.489 277 P HA -0.085 nan 4.420 nan 0.000 0.223 277 P C 0.330 177.525 177.300 -0.175 0.000 1.144 277 P CA 0.829 63.623 63.100 -0.510 0.000 0.783 277 P CB 0.594 31.489 31.700 -1.342 0.000 0.771 278 D N -0.978 119.412 120.400 -0.016 0.000 2.360 278 D HA 0.014 4.654 4.640 0.001 0.000 0.210 278 D C 1.390 177.750 176.300 0.100 0.000 1.047 278 D CA 1.080 55.181 54.000 0.169 0.000 0.854 278 D CB 0.235 41.164 40.800 0.216 0.000 0.936 278 D HN 0.322 nan 8.370 nan 0.000 0.514 279 T N -2.065 112.511 114.554 0.036 0.000 3.111 279 T HA 0.233 4.583 4.350 0.001 0.000 0.284 279 T C 0.762 175.475 174.700 0.021 0.000 0.983 279 T CA -0.429 61.690 62.100 0.031 0.000 0.900 279 T CB 0.173 69.052 68.868 0.019 0.000 1.132 279 T HN 0.016 nan 8.240 nan 0.000 0.531 280 I N 2.399 122.972 120.570 0.005 0.000 2.752 280 I HA 0.211 4.382 4.170 0.001 0.000 0.287 280 I C 0.049 176.193 176.117 0.044 0.000 1.188 280 I CA -0.244 61.061 61.300 0.009 0.000 1.427 280 I CB 0.566 38.551 38.000 -0.026 0.000 1.365 280 I HN 0.241 nan 8.210 nan 0.000 0.585 281 N N 6.047 124.793 118.700 0.077 0.000 2.406 281 N HA 0.202 4.943 4.740 0.001 0.000 0.251 281 N C 0.123 175.688 175.510 0.092 0.000 1.069 281 N CA -0.543 52.554 53.050 0.080 0.000 0.947 281 N CB 0.549 39.088 38.487 0.085 0.000 1.111 281 N HN 0.549 nan 8.380 nan 0.000 0.497 282 R N 1.936 122.479 120.500 0.072 0.000 2.449 282 R HA 0.024 4.364 4.340 0.001 0.000 0.262 282 R C -0.328 176.035 176.300 0.106 0.000 1.006 282 R CA 0.117 56.268 56.100 0.085 0.000 1.104 282 R CB 0.021 30.354 30.300 0.055 0.000 1.206 282 R HN 0.628 nan 8.270 nan 0.000 0.538 283 E N 0.968 121.231 120.200 0.104 0.000 2.174 283 E HA 0.082 4.433 4.350 0.001 0.000 0.282 283 E C -1.147 175.551 176.600 0.164 0.000 0.992 283 E CA -0.653 55.820 56.400 0.122 0.000 0.803 283 E CB 0.668 30.414 29.700 0.077 0.000 1.090 283 E HN -0.039 nan 8.360 nan 0.000 0.396 284 F N 4.131 124.125 119.950 0.074 0.000 2.443 284 F HA 0.408 4.935 4.527 0.001 0.000 0.353 284 F C 1.266 177.117 175.800 0.086 0.000 1.101 284 F CA 1.353 59.406 58.000 0.089 0.000 1.226 284 F CB 0.911 39.952 39.000 0.069 0.000 1.140 284 F HN 0.694 nan 8.300 nan 0.000 0.557 285 G N 3.292 111.846 108.800 -0.410 0.000 2.195 285 G HA2 -0.285 3.676 3.960 0.001 0.000 0.224 285 G HA3 -0.285 3.676 3.960 0.001 0.000 0.224 285 G C 0.770 175.640 174.900 -0.050 0.000 0.990 285 G CA 0.382 45.399 45.100 -0.139 0.000 0.639 285 G HN 1.484 nan 8.290 nan 0.000 0.514 286 V N -2.539 117.350 119.914 -0.042 0.000 2.913 286 V HA 0.338 4.459 4.120 0.001 0.000 0.260 286 V C 1.101 177.075 176.094 -0.200 0.000 1.098 286 V CA 1.060 63.292 62.300 -0.113 0.000 1.121 286 V CB -0.694 31.032 31.823 -0.161 0.000 0.714 286 V HN 0.442 nan 8.190 nan 0.000 0.487 287 Y N 0.984 121.236 120.300 -0.080 0.000 2.377 287 Y HA 0.540 5.090 4.550 0.001 0.000 0.339 287 Y C -1.278 174.589 175.900 -0.054 0.000 1.011 287 Y CA -2.256 55.818 58.100 -0.043 0.000 1.093 287 Y CB 1.842 40.291 38.460 -0.018 0.000 1.201 287 Y HN -0.119 nan 8.280 nan 0.000 0.455 288 P HA -0.163 nan 4.420 nan 0.000 0.220 288 P C 0.260 177.606 177.300 0.077 0.000 1.148 288 P CA 1.503 64.647 63.100 0.074 0.000 0.803 288 P CB 0.457 32.193 31.700 0.060 0.000 0.782 289 E N 0.127 120.389 120.200 0.103 0.000 2.204 289 E HA -0.150 4.201 4.350 0.001 0.000 0.194 289 E C 1.685 178.341 176.600 0.092 0.000 0.989 289 E CA 0.921 57.374 56.400 0.088 0.000 0.824 289 E CB -0.845 28.908 29.700 0.089 0.000 0.756 289 E HN 0.257 nan 8.360 nan 0.000 0.477 290 D N 0.803 121.204 120.400 0.002 0.000 2.127 290 D HA -0.230 4.411 4.640 0.001 0.000 0.190 290 D C 1.867 178.165 176.300 -0.003 0.000 1.000 290 D CA 1.554 55.431 54.000 -0.205 0.000 0.839 290 D CB -0.156 40.188 40.800 -0.758 0.000 0.955 290 D HN 0.334 nan 8.370 nan 0.000 0.446 291 E N -0.090 120.158 120.200 0.081 0.000 2.140 291 E HA -0.080 4.270 4.350 0.001 0.000 0.191 291 E C 2.004 178.758 176.600 0.257 0.000 0.973 291 E CA 0.809 57.424 56.400 0.358 0.000 0.829 291 E CB 0.161 30.092 29.700 0.385 0.000 0.781 291 E HN 0.219 nan 8.360 nan 0.000 0.466 292 S N 0.300 116.091 115.700 0.153 0.000 2.383 292 S HA -0.147 4.323 4.470 0.001 0.000 0.227 292 S C 1.605 176.256 174.600 0.086 0.000 1.026 292 S CA 1.414 59.675 58.200 0.102 0.000 0.981 292 S CB -0.596 62.642 63.200 0.063 0.000 0.818 292 S HN 0.298 nan 8.310 nan 0.000 0.472 293 N N 1.283 120.048 118.700 0.107 0.000 2.244 293 N HA 0.107 4.848 4.740 0.001 0.000 0.183 293 N C 1.690 177.280 175.510 0.133 0.000 1.016 293 N CA 1.198 54.292 53.050 0.073 0.000 0.866 293 N CB -0.303 38.251 38.487 0.112 0.000 0.980 293 N HN 0.381 nan 8.380 nan 0.000 0.430 294 L N 0.581 121.922 121.223 0.197 0.000 2.044 294 L HA -0.059 4.281 4.340 0.001 0.000 0.205 294 L C 2.297 179.165 176.870 -0.003 0.000 1.075 294 L CA 1.036 55.983 54.840 0.177 0.000 0.747 294 L CB -0.339 41.919 42.059 0.333 0.000 0.903 294 L HN 0.108 nan 8.230 nan 0.000 0.435 295 R N 0.177 120.657 120.500 -0.033 0.000 2.152 295 R HA -0.096 4.245 4.340 0.001 0.000 0.232 295 R C 2.398 178.640 176.300 -0.096 0.000 1.117 295 R CA 1.109 57.130 56.100 -0.133 0.000 0.981 295 R CB -0.418 29.844 30.300 -0.063 0.000 0.870 295 R HN 0.349 nan 8.270 nan 0.000 0.451 296 A N 0.739 123.535 122.820 -0.041 0.000 1.933 296 A HA -0.199 4.122 4.320 0.001 0.000 0.218 296 A C 1.897 179.429 177.584 -0.087 0.000 1.175 296 A CA 1.126 53.129 52.037 -0.057 0.000 0.628 296 A CB -0.503 18.484 19.000 -0.022 0.000 0.814 296 A HN 0.389 nan 8.150 nan 0.000 0.444 297 F N 0.305 120.102 119.950 -0.255 0.000 2.149 297 F HA -0.000 4.527 4.527 0.001 0.000 0.294 297 F C 1.855 177.554 175.800 -0.169 0.000 1.095 297 F CA 1.393 59.203 58.000 -0.317 0.000 1.276 297 F CB -0.192 38.299 39.000 -0.848 0.000 1.023 297 F HN 0.121 nan 8.300 nan 0.000 0.480 298 L N 0.761 121.924 121.223 -0.099 0.000 2.017 298 L HA -0.220 4.120 4.340 0.001 0.000 0.208 298 L C 2.588 179.289 176.870 -0.282 0.000 1.073 298 L CA 1.973 56.688 54.840 -0.208 0.000 0.745 298 L CB -1.144 40.745 42.059 -0.284 0.000 0.894 298 L HN 0.303 nan 8.230 nan 0.000 0.432 299 E N 0.269 120.318 120.200 -0.252 0.000 2.204 299 E HA -0.295 4.056 4.350 0.001 0.000 0.195 299 E C 1.883 178.298 176.600 -0.308 0.000 0.990 299 E CA 1.520 57.780 56.400 -0.233 0.000 0.821 299 E CB -0.165 29.427 29.700 -0.179 0.000 0.750 299 E HN 0.465 nan 8.360 nan 0.000 0.477 300 E N 0.159 120.092 120.200 -0.444 0.000 2.102 300 E HA -0.073 4.278 4.350 0.001 0.000 0.190 300 E C 1.035 177.115 176.600 -0.866 0.000 0.971 300 E CA 1.020 57.009 56.400 -0.685 0.000 0.821 300 E CB -0.043 29.112 29.700 -0.908 0.000 0.777 300 E HN 0.456 nan 8.360 nan 0.000 0.460 301 Y N -1.188 118.773 120.300 -0.565 0.000 2.483 301 Y HA 0.421 4.972 4.550 0.001 0.000 0.258 301 Y C 0.641 176.356 175.900 -0.308 0.000 1.083 301 Y CA 0.140 57.926 58.100 -0.523 0.000 1.283 301 Y CB 0.701 38.662 38.460 -0.831 0.000 1.178 301 Y HN -0.092 nan 8.280 nan 0.000 0.515 302 M N 1.618 121.124 119.600 -0.157 0.000 3.269 302 M HA 0.233 4.713 4.480 0.001 0.000 0.340 302 M C -2.193 174.035 176.300 -0.120 0.000 1.662 302 M CA -1.151 54.137 55.300 -0.019 0.000 0.547 302 M CB 1.448 34.034 32.600 -0.024 0.000 1.449 302 M HN -0.177 nan 8.290 nan 0.000 0.459 303 P HA -0.133 nan 4.420 nan 0.000 0.218 303 P C 1.186 178.444 177.300 -0.069 0.000 1.146 303 P CA 1.577 64.613 63.100 -0.107 0.000 0.813 303 P CB 0.127 31.767 31.700 -0.101 0.000 0.778 304 G N -0.557 108.271 108.800 0.047 0.000 2.985 304 G HA2 0.181 4.142 3.960 0.001 0.000 0.209 304 G HA3 0.181 4.142 3.960 0.001 0.000 0.209 304 G C 1.155 175.987 174.900 -0.112 0.000 1.165 304 G CA 0.464 45.628 45.100 0.107 0.000 0.776 304 G HN 0.411 nan 8.290 nan 0.000 0.541 305 A N 0.108 122.628 122.820 -0.501 0.000 2.713 305 A HA 0.361 4.681 4.320 0.001 0.000 0.296 305 A C 0.705 178.075 177.584 -0.357 0.000 1.255 305 A CA -0.479 51.161 52.037 -0.661 0.000 0.955 305 A CB -0.357 17.900 19.000 -1.238 0.000 1.149 305 A HN 0.315 nan 8.150 nan 0.000 0.538 306 N N 0.307 118.863 118.700 -0.240 0.000 2.538 306 N HA 0.249 4.990 4.740 0.001 0.000 0.291 306 N C 0.725 176.201 175.510 -0.057 0.000 1.323 306 N CA 0.045 52.961 53.050 -0.223 0.000 0.934 306 N CB 0.244 38.606 38.487 -0.209 0.000 1.255 306 N HN 0.433 nan 8.380 nan 0.000 0.509 307 G N -0.067 108.754 108.800 0.034 0.000 2.531 307 G HA2 0.094 4.055 3.960 0.001 0.000 0.253 307 G HA3 0.094 4.055 3.960 0.001 0.000 0.253 307 G C -0.198 174.809 174.900 0.178 0.000 1.439 307 G CA -0.360 44.791 45.100 0.086 0.000 1.056 307 G HN 0.316 nan 8.290 nan 0.000 0.555 308 E N -0.807 119.466 120.200 0.122 0.000 2.442 308 E HA 0.049 4.399 4.350 0.001 0.000 0.262 308 E C -0.389 176.270 176.600 0.098 0.000 1.004 308 E CA -0.386 56.078 56.400 0.106 0.000 0.928 308 E CB 0.827 30.558 29.700 0.051 0.000 0.937 308 E HN 0.211 nan 8.360 nan 0.000 0.446 309 L N 4.416 125.663 121.223 0.041 0.000 2.418 309 L HA 0.025 4.366 4.340 0.001 0.000 0.274 309 L C 0.537 177.300 176.870 -0.179 0.000 1.135 309 L CA 0.763 55.482 54.840 -0.201 0.000 0.870 309 L CB 0.453 42.407 42.059 -0.176 0.000 1.154 309 L HN 0.475 nan 8.230 nan 0.000 0.462 310 K N 4.297 124.565 120.400 -0.220 0.000 2.276 310 K HA 0.205 4.526 4.320 0.001 0.000 0.198 310 K C 0.314 176.792 176.600 -0.204 0.000 1.052 310 K CA 0.255 56.452 56.287 -0.150 0.000 0.984 310 K CB 0.392 32.838 32.500 -0.090 0.000 0.836 310 K HN 0.605 nan 8.250 nan 0.000 0.490 311 R N -0.348 119.992 120.500 -0.267 0.000 2.664 311 R HA 0.347 4.687 4.340 0.001 0.000 0.266 311 R C -1.775 174.317 176.300 -0.346 0.000 1.046 311 R CA -0.573 55.353 56.100 -0.290 0.000 0.885 311 R CB 1.726 31.770 30.300 -0.427 0.000 1.254 311 R HN 0.153 nan 8.270 nan 0.000 0.465 312 G N 0.614 109.184 108.800 -0.383 0.000 2.619 312 G HA2 0.802 4.763 3.960 0.001 0.000 0.296 312 G HA3 0.802 4.763 3.960 0.001 0.000 0.296 312 G C -1.746 173.109 174.900 -0.076 0.000 1.334 312 G CA -0.262 44.477 45.100 -0.601 0.000 0.934 312 G HN 0.703 nan 8.290 nan 0.000 0.476 313 A N -0.274 122.615 122.820 0.115 0.000 2.572 313 A HA 0.804 5.125 4.320 0.001 0.000 0.295 313 A C -1.468 176.274 177.584 0.262 0.000 1.072 313 A CA -0.546 51.614 52.037 0.205 0.000 0.691 313 A CB 2.002 21.102 19.000 0.167 0.000 1.291 313 A HN 1.339 nan 8.150 nan 0.000 0.404 314 V N 0.637 120.707 119.914 0.261 0.000 2.487 314 V HA 0.639 4.760 4.120 0.001 0.000 0.298 314 V C -0.114 176.093 176.094 0.188 0.000 1.028 314 V CA -0.389 62.028 62.300 0.196 0.000 0.860 314 V CB 0.919 32.848 31.823 0.176 0.000 0.991 314 V HN 1.447 nan 8.190 nan 0.000 0.427 315 C N 6.152 125.476 119.300 0.041 0.000 3.318 315 C HA 0.864 5.324 4.460 0.001 0.000 0.329 315 C C -0.996 173.990 174.990 -0.006 0.000 1.449 315 C CA -0.668 58.357 59.018 0.011 0.000 1.397 315 C CB 1.978 29.561 27.740 -0.263 0.000 1.810 315 C HN 0.878 nan 8.230 nan 0.000 0.449 316 M N 2.484 122.113 119.600 0.049 0.000 2.530 316 M HA 0.528 5.009 4.480 0.001 0.000 0.307 316 M C -1.604 174.840 176.300 0.241 0.000 1.161 316 M CA -0.373 54.958 55.300 0.051 0.000 0.903 316 M CB 1.966 34.569 32.600 0.005 0.000 1.711 316 M HN 0.590 nan 8.290 nan 0.000 0.451 317 Y N 0.285 120.613 120.300 0.047 0.000 2.420 317 Y HA 0.589 5.140 4.550 0.001 0.000 0.334 317 Y C 0.079 176.044 175.900 0.107 0.000 1.094 317 Y CA -1.576 56.570 58.100 0.077 0.000 1.126 317 Y CB 2.115 40.593 38.460 0.030 0.000 1.217 317 Y HN 0.504 nan 8.280 nan 0.000 0.462 318 T N 3.868 118.581 114.554 0.265 0.000 2.892 318 T HA 0.374 4.725 4.350 0.001 0.000 0.311 318 T C -0.464 174.338 174.700 0.169 0.000 1.033 318 T CA -0.946 61.261 62.100 0.179 0.000 0.991 318 T CB 0.357 69.297 68.868 0.120 0.000 0.981 318 T HN 0.316 nan 8.240 nan 0.000 0.457 319 K N 2.370 122.895 120.400 0.208 0.000 2.130 319 K HA 0.604 4.924 4.320 0.001 0.000 0.268 319 K C 0.712 177.376 176.600 0.106 0.000 0.983 319 K CA -0.828 55.554 56.287 0.157 0.000 0.893 319 K CB 1.173 33.778 32.500 0.174 0.000 1.066 319 K HN 0.618 nan 8.250 nan 0.000 0.450 320 T N -1.118 113.482 114.554 0.076 0.000 2.881 320 T HA 0.256 4.607 4.350 0.001 0.000 0.278 320 T C 1.454 176.180 174.700 0.044 0.000 0.982 320 T CA -0.879 61.254 62.100 0.053 0.000 0.989 320 T CB 0.602 69.504 68.868 0.057 0.000 1.058 320 T HN 0.438 nan 8.240 nan 0.000 0.529 321 L N 0.648 121.892 121.223 0.034 0.000 2.191 321 L HA -0.031 4.310 4.340 0.001 0.000 0.212 321 L C 1.905 178.776 176.870 0.002 0.000 1.103 321 L CA 1.557 56.410 54.840 0.022 0.000 0.769 321 L CB -0.506 41.566 42.059 0.022 0.000 0.908 321 L HN 0.823 nan 8.230 nan 0.000 0.438 322 D N -1.902 118.498 120.400 -0.001 0.000 2.398 322 D HA -0.051 4.590 4.640 0.001 0.000 0.210 322 D C 0.531 176.695 176.300 -0.226 0.000 1.094 322 D CA -0.129 53.838 54.000 -0.056 0.000 0.839 322 D CB -0.017 40.816 40.800 0.053 0.000 0.963 322 D HN 0.232 nan 8.370 nan 0.000 0.506 323 E N -0.516 119.620 120.200 -0.106 0.000 3.170 323 E HA -0.205 4.146 4.350 0.001 0.000 0.284 323 E C -0.435 176.173 176.600 0.013 0.000 0.967 323 E CA 0.665 57.033 56.400 -0.053 0.000 0.919 323 E CB -1.257 28.380 29.700 -0.106 0.000 1.469 323 E HN 0.563 nan 8.360 nan 0.000 0.444 324 H N -0.696 118.496 119.070 0.203 0.000 2.502 324 H HA 0.313 4.869 4.556 0.001 0.000 0.338 324 H C 0.756 176.219 175.328 0.225 0.000 1.155 324 H CA -0.483 55.695 56.048 0.216 0.000 1.237 324 H CB 0.453 30.302 29.762 0.144 0.000 1.534 324 H HN -0.139 nan 8.280 nan 0.000 0.523 325 F N 0.575 120.686 119.950 0.269 0.000 2.472 325 F HA 0.199 4.726 4.527 0.001 0.000 0.312 325 F C 0.999 176.702 175.800 -0.161 0.000 1.256 325 F CA -0.490 57.332 58.000 -0.297 0.000 1.275 325 F CB -0.007 38.464 39.000 -0.882 0.000 1.228 325 F HN 0.240 nan 8.300 nan 0.000 0.567 326 I N 2.353 122.809 120.570 -0.191 0.000 2.411 326 I HA 0.378 4.549 4.170 0.001 0.000 0.284 326 I C -0.939 175.090 176.117 -0.147 0.000 1.012 326 I CA -0.071 61.174 61.300 -0.090 0.000 1.119 326 I CB 1.148 39.084 38.000 -0.107 0.000 1.261 326 I HN 0.300 nan 8.210 nan 0.000 0.448 327 I N 5.709 126.269 120.570 -0.017 0.000 2.531 327 I HA 0.459 4.629 4.170 0.001 0.000 0.283 327 I C -1.221 174.920 176.117 0.040 0.000 1.083 327 I CA -0.188 61.106 61.300 -0.010 0.000 1.071 327 I CB 1.608 39.586 38.000 -0.038 0.000 1.210 327 I HN 0.488 nan 8.210 nan 0.000 0.450 328 D N 4.579 124.988 120.400 0.016 0.000 2.764 328 D HA 0.437 5.078 4.640 0.001 0.000 0.293 328 D C -1.257 175.053 176.300 0.017 0.000 1.287 328 D CA -0.402 53.610 54.000 0.020 0.000 0.768 328 D CB 1.841 42.648 40.800 0.012 0.000 1.288 328 D HN 0.198 nan 8.370 nan 0.000 0.426 329 L N 1.436 122.674 121.223 0.026 0.000 2.418 329 L HA 0.245 4.585 4.340 0.001 0.000 0.265 329 L C 0.876 177.787 176.870 0.069 0.000 1.143 329 L CA -0.637 54.234 54.840 0.052 0.000 0.809 329 L CB 0.585 42.675 42.059 0.052 0.000 1.124 329 L HN 0.445 nan 8.230 nan 0.000 0.456 330 H N 4.636 123.711 119.070 0.010 0.000 2.964 330 H HA 0.024 4.580 4.556 0.001 0.000 0.328 330 H C -1.721 173.602 175.328 -0.008 0.000 1.030 330 H CA -1.502 54.555 56.048 0.015 0.000 1.445 330 H CB 1.382 31.187 29.762 0.072 0.000 1.449 330 H HN 0.341 nan 8.280 nan 0.000 0.581 331 P HA -0.127 nan 4.420 nan 0.000 0.221 331 P C 0.256 177.606 177.300 0.083 0.000 1.145 331 P CA 1.359 64.496 63.100 0.062 0.000 0.795 331 P CB 0.396 32.080 31.700 -0.026 0.000 0.775 332 E N -1.936 118.374 120.200 0.183 0.000 2.489 332 E HA 0.060 4.411 4.350 0.001 0.000 0.204 332 E C 0.081 176.272 176.600 -0.681 0.000 1.006 332 E CA 0.037 56.268 56.400 -0.282 0.000 0.936 332 E CB 0.191 29.623 29.700 -0.446 0.000 1.002 332 E HN 0.461 nan 8.360 nan 0.000 0.488 333 H N 0.111 119.166 119.070 -0.024 0.000 3.172 333 H HA 0.097 4.654 4.556 0.001 0.000 0.322 333 H C 0.521 175.844 175.328 -0.007 0.000 1.003 333 H CA -0.332 55.658 56.048 -0.097 0.000 1.466 333 H CB 1.613 31.207 29.762 -0.281 0.000 1.673 333 H HN 0.024 nan 8.280 nan 0.000 0.512 334 S N 1.808 117.557 115.700 0.082 0.000 2.507 334 S HA -0.160 4.310 4.470 0.001 0.000 0.235 334 S C 1.119 175.755 174.600 0.061 0.000 0.988 334 S CA 0.799 59.036 58.200 0.063 0.000 0.944 334 S CB -0.136 63.086 63.200 0.037 0.000 0.762 334 S HN 0.608 nan 8.310 nan 0.000 0.526 335 N N 0.929 119.670 118.700 0.067 0.000 2.314 335 N HA 0.140 4.880 4.740 0.001 0.000 0.200 335 N C -0.459 175.068 175.510 0.029 0.000 1.135 335 N CA -0.199 52.876 53.050 0.042 0.000 0.835 335 N CB 0.117 38.626 38.487 0.035 0.000 0.989 335 N HN 0.329 nan 8.380 nan 0.000 0.478 336 V N 0.772 120.716 119.914 0.050 0.000 2.531 336 V HA 0.419 4.539 4.120 0.001 0.000 0.301 336 V C -0.516 175.615 176.094 0.062 0.000 1.034 336 V CA -0.934 61.387 62.300 0.035 0.000 0.865 336 V CB 2.101 33.937 31.823 0.021 0.000 0.995 336 V HN -0.075 nan 8.190 nan 0.000 0.424 337 V N 5.647 125.577 119.914 0.025 0.000 2.513 337 V HA 0.566 4.686 4.120 0.001 0.000 0.299 337 V C -0.395 175.704 176.094 0.008 0.000 1.035 337 V CA -0.614 61.698 62.300 0.020 0.000 0.889 337 V CB 1.946 33.773 31.823 0.005 0.000 0.988 337 V HN 0.579 nan 8.190 nan 0.000 0.440 338 I N 3.473 124.046 120.570 0.005 0.000 2.433 338 I HA 0.730 4.901 4.170 0.001 0.000 0.292 338 I C 0.204 176.321 176.117 0.001 0.000 1.001 338 I CA -0.581 60.714 61.300 -0.008 0.000 1.119 338 I CB 1.656 39.635 38.000 -0.037 0.000 1.289 338 I HN 0.738 nan 8.210 nan 0.000 0.438 339 A N 5.251 128.091 122.820 0.034 0.000 2.363 339 A HA 0.902 5.222 4.320 0.001 0.000 0.296 339 A C -0.417 177.233 177.584 0.110 0.000 1.237 339 A CA -0.316 51.782 52.037 0.102 0.000 0.773 339 A CB 1.097 20.212 19.000 0.192 0.000 1.153 339 A HN 0.910 nan 8.150 nan 0.000 0.473 340 A N 0.956 123.673 122.820 -0.170 0.000 2.583 340 A HA 0.842 5.162 4.320 0.001 0.000 0.289 340 A C 0.690 177.975 177.584 -0.498 0.000 1.151 340 A CA -0.071 51.858 52.037 -0.180 0.000 0.695 340 A CB 0.324 19.289 19.000 -0.059 0.000 1.290 340 A HN 2.572 nan 8.150 nan 0.000 0.419 341 G N -1.020 107.648 108.800 -0.219 0.000 2.366 341 G HA2 -0.218 3.743 3.960 0.001 0.000 0.299 341 G HA3 -0.218 3.743 3.960 0.001 0.000 0.299 341 G C 0.149 174.904 174.900 -0.242 0.000 1.020 341 G CA 0.761 45.767 45.100 -0.157 0.000 1.026 341 G HN 0.939 nan 8.290 nan 0.000 0.512 342 F N 0.772 120.685 119.950 -0.061 0.000 2.771 342 F HA 0.148 4.676 4.527 0.001 0.000 0.299 342 F C 2.019 177.824 175.800 0.007 0.000 1.177 342 F CA 0.870 58.722 58.000 -0.247 0.000 1.450 342 F CB 0.134 38.816 39.000 -0.531 0.000 1.114 342 F HN 0.372 nan 8.300 nan 0.000 0.587 343 S N 0.311 116.108 115.700 0.161 0.000 3.521 343 S HA -0.194 4.276 4.470 0.001 0.000 0.362 343 S C 1.540 176.131 174.600 -0.016 0.000 1.044 343 S CA 0.642 58.929 58.200 0.144 0.000 1.091 343 S CB -1.864 61.478 63.200 0.238 0.000 0.908 343 S HN 1.041 nan 8.310 nan 0.000 0.473 344 G N 0.565 109.210 108.800 -0.258 0.000 2.159 344 G HA2 -0.318 3.643 3.960 0.001 0.000 0.256 344 G HA3 -0.318 3.643 3.960 0.001 0.000 0.256 344 G C -0.112 174.646 174.900 -0.237 0.000 0.977 344 G CA 0.972 45.504 45.100 -0.947 0.000 0.652 344 G HN 1.653 nan 8.290 nan 0.000 0.531 345 H N -4.017 115.070 119.070 0.028 0.000 3.038 345 H HA 0.524 5.081 4.556 0.001 0.000 0.238 345 H C 1.461 177.093 175.328 0.505 0.000 1.246 345 H CA 0.455 56.636 56.048 0.220 0.000 0.966 345 H CB 0.177 30.099 29.762 0.266 0.000 2.394 345 H HN 0.336 nan 8.280 nan 0.000 0.633 346 G N -0.208 108.672 108.800 0.133 0.000 2.796 346 G HA2 -0.099 3.862 3.960 0.001 0.000 0.210 346 G HA3 -0.099 3.862 3.960 0.001 0.000 0.210 346 G C 0.940 175.800 174.900 -0.066 0.000 1.146 346 G CA -0.033 45.027 45.100 -0.066 0.000 0.779 346 G HN 0.367 nan 8.290 nan 0.000 0.535 347 F N 2.895 122.811 119.950 -0.058 0.000 2.126 347 F HA -0.136 4.391 4.527 0.001 0.000 0.299 347 F C 2.843 178.669 175.800 0.044 0.000 1.096 347 F CA 2.066 60.039 58.000 -0.044 0.000 1.255 347 F CB 0.128 39.094 39.000 -0.056 0.000 0.997 347 F HN 0.230 nan 8.300 nan 0.000 0.479 348 K N -0.960 119.452 120.400 0.021 0.000 2.211 348 K HA -0.216 4.105 4.320 0.001 0.000 0.204 348 K C 1.518 178.067 176.600 -0.086 0.000 1.047 348 K CA 1.978 58.227 56.287 -0.064 0.000 0.935 348 K CB -0.993 31.333 32.500 -0.289 0.000 0.728 348 K HN 0.314 nan 8.250 nan 0.000 0.452 349 F N 2.114 122.082 119.950 0.031 0.000 2.776 349 F HA 0.089 4.616 4.527 0.001 0.000 0.300 349 F C 2.415 178.056 175.800 -0.265 0.000 1.116 349 F CA 0.387 58.348 58.000 -0.065 0.000 1.375 349 F CB 0.133 39.141 39.000 0.012 0.000 1.109 349 F HN 0.130 nan 8.300 nan 0.000 0.585 350 S N -0.078 115.490 115.700 -0.221 0.000 2.387 350 S HA -0.256 4.215 4.470 0.001 0.000 0.230 350 S C 2.243 176.605 174.600 -0.397 0.000 1.035 350 S CA 1.536 59.504 58.200 -0.387 0.000 1.014 350 S CB -1.105 61.747 63.200 -0.579 0.000 0.836 350 S HN 0.437 nan 8.310 nan 0.000 0.466 351 S N 2.156 117.454 115.700 -0.670 0.000 2.356 351 S HA 0.054 4.525 4.470 0.001 0.000 0.223 351 S C 2.170 176.478 174.600 -0.487 0.000 1.032 351 S CA 0.957 58.655 58.200 -0.837 0.000 1.005 351 S CB -1.679 60.472 63.200 -1.747 0.000 0.867 351 S HN 0.679 nan 8.310 nan 0.000 0.449 352 G N 1.253 109.815 108.800 -0.396 0.000 2.422 352 G HA2 -0.092 3.869 3.960 0.001 0.000 0.218 352 G HA3 -0.092 3.869 3.960 0.001 0.000 0.218 352 G C 1.440 176.161 174.900 -0.298 0.000 1.146 352 G CA 0.926 45.867 45.100 -0.267 0.000 0.769 352 G HN 0.474 nan 8.290 nan 0.000 0.547 353 V N 1.501 121.262 119.914 -0.254 0.000 2.515 353 V HA -0.046 4.075 4.120 0.001 0.000 0.250 353 V C 3.095 179.046 176.094 -0.238 0.000 1.058 353 V CA 1.799 63.953 62.300 -0.244 0.000 1.064 353 V CB -0.832 30.837 31.823 -0.257 0.000 0.675 353 V HN 0.433 nan 8.190 nan 0.000 0.461 354 G N -0.441 108.197 108.800 -0.270 0.000 2.422 354 G HA2 -0.299 3.661 3.960 0.001 0.000 0.218 354 G HA3 -0.299 3.661 3.960 0.001 0.000 0.218 354 G C 1.518 176.298 174.900 -0.200 0.000 1.146 354 G CA 0.979 45.929 45.100 -0.250 0.000 0.769 354 G HN 0.596 nan 8.290 nan 0.000 0.547 355 E N -0.053 120.025 120.200 -0.203 0.000 2.072 355 E HA -0.090 4.261 4.350 0.001 0.000 0.191 355 E C 2.579 179.100 176.600 -0.132 0.000 0.985 355 E CA 1.016 57.331 56.400 -0.141 0.000 0.801 355 E CB -0.100 29.538 29.700 -0.104 0.000 0.750 355 E HN 0.227 nan 8.360 nan 0.000 0.452 356 V N 1.405 121.189 119.914 -0.216 0.000 2.343 356 V HA -0.267 3.853 4.120 0.001 0.000 0.247 356 V C 2.461 178.503 176.094 -0.086 0.000 1.051 356 V CA 1.575 63.778 62.300 -0.162 0.000 1.036 356 V CB -0.443 31.249 31.823 -0.217 0.000 0.654 356 V HN 0.355 nan 8.190 nan 0.000 0.451 357 L N -0.229 120.934 121.223 -0.099 0.000 2.083 357 L HA -0.164 4.176 4.340 0.001 0.000 0.209 357 L C 2.702 179.537 176.870 -0.060 0.000 1.083 357 L CA 1.776 56.574 54.840 -0.069 0.000 0.752 357 L CB -0.716 41.296 42.059 -0.078 0.000 0.899 357 L HN 0.382 nan 8.230 nan 0.000 0.433 358 S N -0.489 115.165 115.700 -0.076 0.000 2.368 358 S HA -0.233 4.238 4.470 0.001 0.000 0.225 358 S C 1.988 176.563 174.600 -0.041 0.000 1.030 358 S CA 1.453 59.613 58.200 -0.067 0.000 0.999 358 S CB -0.045 63.102 63.200 -0.087 0.000 0.844 358 S HN 0.444 nan 8.310 nan 0.000 0.459 359 Q N 0.215 119.997 119.800 -0.030 0.000 2.046 359 Q HA -0.014 4.327 4.340 0.001 0.000 0.200 359 Q C 2.342 178.340 176.000 -0.002 0.000 0.975 359 Q CA 1.545 57.344 55.803 -0.006 0.000 0.836 359 Q CB -0.300 28.451 28.738 0.020 0.000 0.896 359 Q HN 0.508 nan 8.270 nan 0.000 0.428 360 L N 0.090 121.311 121.223 -0.004 0.000 2.046 360 L HA -0.209 4.132 4.340 0.001 0.000 0.208 360 L C 2.488 179.359 176.870 0.002 0.000 1.077 360 L CA 1.059 55.900 54.840 0.003 0.000 0.747 360 L CB -0.565 41.495 42.059 0.003 0.000 0.896 360 L HN 0.236 nan 8.230 nan 0.000 0.432 361 A N -0.130 122.686 122.820 -0.007 0.000 1.898 361 A HA -0.110 4.210 4.320 0.001 0.000 0.216 361 A C 2.190 179.774 177.584 -0.001 0.000 1.181 361 A CA 1.287 53.321 52.037 -0.005 0.000 0.620 361 A CB -0.505 18.485 19.000 -0.016 0.000 0.819 361 A HN 0.376 nan 8.150 nan 0.000 0.442 362 L N -0.869 120.351 121.223 -0.006 0.000 2.209 362 L HA -0.024 4.317 4.340 0.001 0.000 0.207 362 L C 2.451 179.322 176.870 0.003 0.000 1.094 362 L CA 1.659 56.497 54.840 -0.002 0.000 0.790 362 L CB -0.239 41.813 42.059 -0.010 0.000 0.932 362 L HN 0.629 nan 8.230 nan 0.000 0.447 363 T N -5.453 109.103 114.554 0.003 0.000 3.004 363 T HA 0.281 4.632 4.350 0.001 0.000 0.266 363 T C 1.379 176.085 174.700 0.009 0.000 0.986 363 T CA 0.493 62.597 62.100 0.006 0.000 0.902 363 T CB 1.027 69.897 68.868 0.004 0.000 1.118 363 T HN 0.335 nan 8.240 nan 0.000 0.522 364 G N 1.523 110.330 108.800 0.011 0.000 2.184 364 G HA2 -0.238 3.722 3.960 0.001 0.000 0.264 364 G HA3 -0.238 3.722 3.960 0.001 0.000 0.264 364 G C -0.076 174.832 174.900 0.014 0.000 0.975 364 G CA 0.668 45.776 45.100 0.014 0.000 0.642 364 G HN 0.783 nan 8.290 nan 0.000 0.536 365 K N -1.446 118.962 120.400 0.014 0.000 2.499 365 K HA 0.779 5.100 4.320 0.001 0.000 0.277 365 K C -0.874 175.742 176.600 0.025 0.000 1.025 365 K CA -0.344 55.953 56.287 0.017 0.000 0.900 365 K CB 2.044 34.551 32.500 0.011 0.000 1.494 365 K HN 0.184 nan 8.250 nan 0.000 0.442 366 T N -0.377 114.200 114.554 0.038 0.000 2.900 366 T HA 0.123 4.474 4.350 0.001 0.000 0.303 366 T C -0.092 174.649 174.700 0.069 0.000 1.142 366 T CA -0.603 61.539 62.100 0.071 0.000 1.007 366 T CB 1.439 70.365 68.868 0.097 0.000 1.156 366 T HN 0.744 nan 8.240 nan 0.000 0.490 367 E N 1.261 121.505 120.200 0.073 0.000 2.358 367 E HA -0.009 4.342 4.350 0.001 0.000 0.195 367 E C -0.174 176.389 176.600 -0.062 0.000 1.010 367 E CA 0.471 56.858 56.400 -0.020 0.000 0.856 367 E CB -0.198 29.453 29.700 -0.082 0.000 0.795 367 E HN 0.638 nan 8.360 nan 0.000 0.504 368 H N 1.055 120.120 119.070 -0.007 0.000 2.615 368 H HA 0.157 4.713 4.556 0.001 0.000 0.363 368 H C -0.529 174.794 175.328 -0.009 0.000 1.148 368 H CA -0.199 55.847 56.048 -0.003 0.000 1.401 368 H CB 0.767 30.536 29.762 0.012 0.000 1.461 368 H HN -0.003 nan 8.280 nan 0.000 0.588 369 D N 2.331 122.784 120.400 0.087 0.000 2.339 369 D HA 0.048 4.688 4.640 0.001 0.000 0.241 369 D C 0.387 176.682 176.300 -0.008 0.000 1.183 369 D CA -0.285 53.718 54.000 0.004 0.000 0.859 369 D CB 0.172 40.943 40.800 -0.048 0.000 1.067 369 D HN 0.632 nan 8.370 nan 0.000 0.484 370 I N 0.900 121.467 120.570 -0.004 0.000 3.947 370 I HA 0.135 4.306 4.170 0.001 0.000 0.327 370 I C 1.384 177.423 176.117 -0.130 0.000 1.519 370 I CA -0.475 60.837 61.300 0.021 0.000 1.122 370 I CB 0.211 38.330 38.000 0.199 0.000 1.146 370 I HN 0.140 nan 8.210 nan 0.000 0.442 371 S N 2.909 118.495 115.700 -0.190 0.000 2.387 371 S HA -0.242 4.228 4.470 0.001 0.000 0.230 371 S C 1.947 176.360 174.600 -0.311 0.000 1.035 371 S CA 1.649 59.731 58.200 -0.195 0.000 1.014 371 S CB -0.979 62.121 63.200 -0.167 0.000 0.836 371 S HN 0.787 nan 8.310 nan 0.000 0.466 372 I N -2.762 117.461 120.570 -0.578 0.000 3.083 372 I HA 0.129 4.300 4.170 0.001 0.000 0.273 372 I C 0.904 176.614 176.117 -0.678 0.000 1.297 372 I CA 0.914 61.779 61.300 -0.725 0.000 1.452 372 I CB -0.585 36.785 38.000 -1.050 0.000 1.078 372 I HN 0.075 nan 8.210 nan 0.000 0.484 373 F N 1.013 120.844 119.950 -0.198 0.000 2.653 373 F HA 0.326 4.854 4.527 0.001 0.000 0.304 373 F C 1.498 177.247 175.800 -0.084 0.000 1.092 373 F CA -0.918 57.005 58.000 -0.128 0.000 1.279 373 F CB -0.712 38.227 39.000 -0.103 0.000 1.044 373 F HN -0.051 nan 8.300 nan 0.000 0.564 374 S N 1.252 116.963 115.700 0.020 0.000 2.563 374 S HA -0.017 4.453 4.470 0.001 0.000 0.294 374 S C 1.514 176.118 174.600 0.006 0.000 1.279 374 S CA -0.271 57.931 58.200 0.004 0.000 1.069 374 S CB 0.238 63.416 63.200 -0.037 0.000 0.828 374 S HN 0.437 nan 8.310 nan 0.000 0.497 375 I N 4.192 124.759 120.570 -0.005 0.000 3.001 375 I HA -0.053 4.118 4.170 0.001 0.000 0.268 375 I C 1.045 177.144 176.117 -0.030 0.000 1.267 375 I CA 0.902 62.187 61.300 -0.025 0.000 1.472 375 I CB -0.150 37.817 38.000 -0.054 0.000 1.089 375 I HN 0.721 nan 8.210 nan 0.000 0.468 376 N N 0.439 119.124 118.700 -0.026 0.000 2.236 376 N HA 0.038 4.778 4.740 0.001 0.000 0.196 376 N C 0.062 175.558 175.510 -0.022 0.000 1.114 376 N CA -0.347 52.688 53.050 -0.026 0.000 0.859 376 N CB 0.190 38.661 38.487 -0.026 0.000 0.982 376 N HN 0.300 nan 8.380 nan 0.000 0.493 377 R N 1.066 121.554 120.500 -0.021 0.000 2.623 377 R HA 0.141 4.482 4.340 0.001 0.000 0.271 377 R C -2.050 174.245 176.300 -0.009 0.000 1.043 377 R CA -0.988 55.100 56.100 -0.020 0.000 1.083 377 R CB 0.029 30.314 30.300 -0.024 0.000 0.974 377 R HN -0.112 nan 8.270 nan 0.000 0.436 378 P HA -0.171 nan 4.420 nan 0.000 0.215 378 P C 1.089 178.393 177.300 0.007 0.000 1.153 378 P CA 2.009 65.107 63.100 -0.002 0.000 0.853 378 P CB -0.026 31.672 31.700 -0.004 0.000 0.788 379 A N -0.981 121.848 122.820 0.015 0.000 2.070 379 A HA -0.159 4.162 4.320 0.001 0.000 0.220 379 A C 2.064 179.665 177.584 0.029 0.000 1.159 379 A CA 1.137 53.191 52.037 0.027 0.000 0.656 379 A CB -1.496 17.532 19.000 0.047 0.000 0.800 379 A HN 0.143 nan 8.150 nan 0.000 0.453 380 L N -1.604 119.634 121.223 0.026 0.000 2.156 380 L HA 0.063 4.404 4.340 0.001 0.000 0.208 380 L C 0.576 177.453 176.870 0.012 0.000 1.095 380 L CA 1.583 56.437 54.840 0.023 0.000 0.770 380 L CB -0.312 41.758 42.059 0.018 0.000 0.914 380 L HN 0.377 nan 8.230 nan 0.000 0.439 381 K N 0.652 121.056 120.400 0.007 0.000 3.161 381 K HA -0.195 4.125 4.320 0.001 0.000 0.270 381 K C 0.039 176.637 176.600 -0.003 0.000 1.115 381 K CA 0.816 57.105 56.287 0.003 0.000 0.789 381 K CB -1.687 30.817 32.500 0.006 0.000 1.256 381 K HN 0.448 nan 8.250 nan 0.000 0.492 382 E N 1.236 121.431 120.200 -0.009 0.000 2.343 382 E HA 0.453 4.804 4.350 0.001 0.000 0.269 382 E C -0.313 176.276 176.600 -0.019 0.000 1.047 382 E CA 0.330 56.719 56.400 -0.019 0.000 0.874 382 E CB 1.073 30.754 29.700 -0.032 0.000 1.033 382 E HN 0.325 nan 8.360 nan 0.000 0.409 383 S N 3.289 118.977 115.700 -0.020 0.000 2.596 383 S HA 0.525 4.995 4.470 0.001 0.000 0.270 383 S C -0.547 174.046 174.600 -0.011 0.000 1.155 383 S CA -0.997 57.195 58.200 -0.013 0.000 0.827 383 S CB 0.659 63.857 63.200 -0.003 0.000 1.130 383 S HN 0.408 nan 8.310 nan 0.000 0.467 384 L N 2.203 123.426 121.223 -0.000 0.000 2.357 384 L HA 0.423 4.763 4.340 0.001 0.000 0.273 384 L C 1.676 178.561 176.870 0.026 0.000 1.080 384 L CA -0.864 53.987 54.840 0.018 0.000 0.803 384 L CB 0.842 42.919 42.059 0.029 0.000 1.174 384 L HN 0.796 nan 8.230 nan 0.000 0.443 385 Q N 1.174 120.999 119.800 0.040 0.000 2.119 385 Q HA -0.013 4.327 4.340 0.001 0.000 0.201 385 Q C -0.100 175.922 176.000 0.037 0.000 0.972 385 Q CA 1.241 57.067 55.803 0.039 0.000 0.847 385 Q CB 0.135 28.903 28.738 0.050 0.000 0.903 385 Q HN 0.497 nan 8.270 nan 0.000 0.433 386 K N 0.895 121.321 120.400 0.043 0.000 2.468 386 K HA 0.337 4.657 4.320 0.001 0.000 0.252 386 K C -0.834 175.785 176.600 0.032 0.000 0.932 386 K CA -0.242 56.067 56.287 0.037 0.000 0.794 386 K CB 2.237 34.762 32.500 0.042 0.000 1.241 386 K HN 0.026 nan 8.250 nan 0.000 0.428 387 T N -1.593 112.974 114.554 0.022 0.000 2.906 387 T HA 0.551 4.902 4.350 0.001 0.000 0.295 387 T C -0.619 174.088 174.700 0.012 0.000 1.075 387 T CA -0.656 61.453 62.100 0.015 0.000 1.005 387 T CB 1.879 70.753 68.868 0.010 0.000 1.136 387 T HN 0.304 nan 8.240 nan 0.000 0.498 388 T N 2.405 116.963 114.554 0.008 0.000 2.985 388 T HA 0.624 4.974 4.350 0.001 0.000 0.315 388 T C -0.633 174.069 174.700 0.004 0.000 1.001 388 T CA -0.470 61.634 62.100 0.007 0.000 1.016 388 T CB 0.263 69.136 68.868 0.008 0.000 0.993 388 T HN 0.667 nan 8.240 nan 0.000 0.454 389 I N 0.000 120.572 120.570 0.004 0.000 2.984 389 I HA 0.000 4.171 4.170 0.001 0.000 0.288 389 I CA 0.000 61.301 61.300 0.002 0.000 1.566 389 I CB 0.000 38.001 38.000 0.001 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494