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 2wqt_1_I DATA FIRST_RESID 0 DATA SEQUENCE LMTKHTLEQL AADLRRAAEQ GEAIAPLRDL IGIDNAEAAY AIQHINVQHD DATA SEQUENCE VAQGRRVVGR KVGLTHPKVQ QQLGVDQPDF GTLFADMCYG DNEIIPFSRV DATA SEQUENCE LQPRIEAEIA LVLNRDLPAT DITFDELYNA IEWVLPALEV VGSRIRDWSI DATA SEQUENCE QFVDTVADNA SCGVYVIGGP AQRPAGLDLK NCAMKMTRNN EEVSSGRGSE DATA SEQUENCE CLGHPLNAAV WLARKMASLG EPLRTGDIIL TGALGPMVAV NAGDRFEAHI DATA SEQUENCE EGIGSVAATF SS 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.894 176.870 0.040 0.000 1.165 0 L CA 0.000 54.862 54.840 0.037 0.000 0.813 0 L CB 0.000 42.076 42.059 0.029 0.000 0.961 1 M N -0.083 119.540 119.600 0.038 0.000 2.412 1 M HA 0.098 4.578 4.480 -0.000 0.000 0.263 1 M C 2.137 178.469 176.300 0.054 0.000 1.122 1 M CA 2.124 57.447 55.300 0.039 0.000 1.179 1 M CB -0.818 31.800 32.600 0.030 0.000 1.335 1 M HN 0.277 nan 8.290 nan 0.000 0.465 2 T N -2.605 111.978 114.554 0.049 0.000 3.129 2 T HA 0.051 4.401 4.350 -0.000 0.000 0.251 2 T C 1.586 176.319 174.700 0.054 0.000 1.117 2 T CA 0.359 62.488 62.100 0.049 0.000 1.034 2 T CB 0.024 68.913 68.868 0.035 0.000 0.968 2 T HN 0.276 nan 8.240 nan 0.000 0.526 3 K N 1.006 121.446 120.400 0.066 0.000 2.063 3 K HA -0.267 4.052 4.320 -0.000 0.000 0.208 3 K C 2.261 178.908 176.600 0.079 0.000 1.048 3 K CA 1.647 57.974 56.287 0.067 0.000 0.928 3 K CB -0.330 32.212 32.500 0.070 0.000 0.713 3 K HN 0.514 nan 8.250 nan 0.000 0.442 4 H N 0.078 119.157 119.070 0.015 0.000 2.353 4 H HA -0.055 4.501 4.556 -0.000 0.000 0.300 4 H C 1.512 176.844 175.328 0.006 0.000 1.090 4 H CA 2.502 58.556 56.048 0.011 0.000 1.327 4 H CB -0.345 29.422 29.762 0.008 0.000 1.383 4 H HN 0.239 nan 8.280 nan 0.000 0.508 5 T N 0.952 115.471 114.554 -0.059 0.000 2.746 5 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 5 T C 1.970 176.603 174.700 -0.111 0.000 1.039 5 T CA 1.221 63.257 62.100 -0.107 0.000 1.142 5 T CB -0.287 68.572 68.868 -0.014 0.000 0.866 5 T HN 0.102 nan 8.240 nan 0.000 0.444 6 L N 1.368 122.556 121.223 -0.059 0.000 2.017 6 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 6 L C 2.640 179.471 176.870 -0.066 0.000 1.073 6 L CA 1.552 56.367 54.840 -0.043 0.000 0.745 6 L CB -1.008 41.051 42.059 -0.000 0.000 0.894 6 L HN 0.211 nan 8.230 nan 0.000 0.432 7 E N -0.511 119.640 120.200 -0.082 0.000 2.085 7 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 7 E C 2.135 178.652 176.600 -0.138 0.000 0.994 7 E CA 1.149 57.494 56.400 -0.091 0.000 0.801 7 E CB -0.156 29.501 29.700 -0.072 0.000 0.743 7 E HN 0.630 nan 8.360 nan 0.000 0.453 8 Q N 0.198 119.870 119.800 -0.214 0.000 2.050 8 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 8 Q C 2.520 178.443 176.000 -0.128 0.000 0.980 8 Q CA 0.976 56.663 55.803 -0.194 0.000 0.840 8 Q CB -0.104 28.488 28.738 -0.245 0.000 0.898 8 Q HN 0.272 nan 8.270 nan 0.000 0.424 9 L N -0.016 121.140 121.223 -0.113 0.000 2.093 9 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 9 L C 2.523 179.337 176.870 -0.093 0.000 1.085 9 L CA 0.782 55.567 54.840 -0.092 0.000 0.755 9 L CB -0.621 41.390 42.059 -0.079 0.000 0.904 9 L HN 0.207 nan 8.230 nan 0.000 0.435 10 A N 0.334 123.099 122.820 -0.091 0.000 1.908 10 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 10 A C 2.545 180.056 177.584 -0.121 0.000 1.181 10 A CA 1.915 53.895 52.037 -0.094 0.000 0.627 10 A CB -0.717 18.237 19.000 -0.075 0.000 0.818 10 A HN 0.404 nan 8.150 nan 0.000 0.445 11 A N -0.118 122.627 122.820 -0.125 0.000 1.933 11 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 11 A C 1.765 179.281 177.584 -0.113 0.000 1.175 11 A CA 1.848 53.805 52.037 -0.134 0.000 0.628 11 A CB -0.583 18.350 19.000 -0.112 0.000 0.814 11 A HN 0.475 nan 8.150 nan 0.000 0.444 12 D N -0.198 120.143 120.400 -0.098 0.000 2.123 12 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 12 D C 1.756 178.002 176.300 -0.092 0.000 0.992 12 D CA 0.934 54.883 54.000 -0.086 0.000 0.833 12 D CB -0.308 40.444 40.800 -0.080 0.000 0.954 12 D HN 0.249 nan 8.370 nan 0.000 0.455 13 L N 0.940 122.102 121.223 -0.100 0.000 2.083 13 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 13 L C 2.378 179.186 176.870 -0.103 0.000 1.083 13 L CA 1.359 56.137 54.840 -0.104 0.000 0.752 13 L CB -0.622 41.374 42.059 -0.105 0.000 0.899 13 L HN -0.023 nan 8.230 nan 0.000 0.433 14 R N -1.065 119.365 120.500 -0.118 0.000 2.066 14 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 14 R C 2.332 178.573 176.300 -0.098 0.000 1.131 14 R CA 1.325 57.350 56.100 -0.126 0.000 0.955 14 R CB -0.301 29.882 30.300 -0.194 0.000 0.851 14 R HN 0.267 nan 8.270 nan 0.000 0.432 15 R N 0.662 121.107 120.500 -0.092 0.000 2.096 15 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 15 R C 2.185 178.447 176.300 -0.064 0.000 1.127 15 R CA 1.401 57.459 56.100 -0.070 0.000 0.968 15 R CB -0.220 30.042 30.300 -0.063 0.000 0.861 15 R HN 0.209 nan 8.270 nan 0.000 0.440 16 A N 0.770 123.546 122.820 -0.073 0.000 1.892 16 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 16 A C 2.359 179.901 177.584 -0.070 0.000 1.188 16 A CA 1.976 53.969 52.037 -0.073 0.000 0.631 16 A CB -0.926 18.020 19.000 -0.089 0.000 0.822 16 A HN 0.549 nan 8.150 nan 0.000 0.447 17 A N -0.497 122.280 122.820 -0.072 0.000 1.873 17 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 17 A C 1.906 179.461 177.584 -0.049 0.000 1.186 17 A CA 1.637 53.637 52.037 -0.062 0.000 0.616 17 A CB -0.604 18.360 19.000 -0.060 0.000 0.823 17 A HN 0.623 nan 8.150 nan 0.000 0.442 18 E N -0.538 119.633 120.200 -0.048 0.000 2.118 18 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 18 E C 2.074 178.656 176.600 -0.030 0.000 0.992 18 E CA 1.525 57.903 56.400 -0.036 0.000 0.804 18 E CB -0.118 29.560 29.700 -0.036 0.000 0.741 18 E HN 0.725 nan 8.360 nan 0.000 0.458 19 Q N -1.174 118.605 119.800 -0.034 0.000 2.384 19 Q HA 0.095 4.435 4.340 -0.000 0.000 0.207 19 Q C 0.840 176.824 176.000 -0.027 0.000 0.904 19 Q CA 0.365 56.151 55.803 -0.028 0.000 0.933 19 Q CB 1.086 29.806 28.738 -0.030 0.000 1.077 19 Q HN 0.362 nan 8.270 nan 0.000 0.522 20 G N 2.088 110.866 108.800 -0.036 0.000 2.249 20 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.273 20 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.273 20 G C -0.419 174.457 174.900 -0.039 0.000 1.036 20 G CA 0.440 45.516 45.100 -0.040 0.000 0.824 20 G HN 0.323 nan 8.290 nan 0.000 0.504 21 E N -0.073 120.101 120.200 -0.043 0.000 2.216 21 E HA 0.605 4.955 4.350 -0.000 0.000 0.260 21 E C 0.473 177.039 176.600 -0.057 0.000 0.880 21 E CA -0.217 56.159 56.400 -0.041 0.000 0.765 21 E CB 1.471 31.152 29.700 -0.032 0.000 1.174 21 E HN 0.614 nan 8.360 nan 0.000 0.417 22 A N 3.814 126.596 122.820 -0.063 0.000 2.407 22 A HA 0.465 4.785 4.320 -0.000 0.000 0.248 22 A C 0.258 177.798 177.584 -0.073 0.000 1.082 22 A CA -0.262 51.724 52.037 -0.085 0.000 0.785 22 A CB -0.007 18.936 19.000 -0.096 0.000 1.020 22 A HN 0.695 nan 8.150 nan 0.000 0.489 23 I N -0.980 119.539 120.570 -0.086 0.000 2.947 23 I HA 0.804 4.974 4.170 -0.000 0.000 0.314 23 I C 0.476 176.551 176.117 -0.071 0.000 1.028 23 I CA -1.127 60.130 61.300 -0.072 0.000 1.077 23 I CB 1.675 39.632 38.000 -0.073 0.000 1.274 23 I HN 0.656 nan 8.210 nan 0.000 0.485 24 A N 2.531 125.317 122.820 -0.056 0.000 2.425 24 A HA 0.525 4.845 4.320 -0.000 0.000 0.242 24 A C -2.316 175.233 177.584 -0.058 0.000 1.077 24 A CA -1.099 50.908 52.037 -0.049 0.000 0.781 24 A CB -0.967 18.011 19.000 -0.036 0.000 1.020 24 A HN 0.639 nan 8.150 nan 0.000 0.494 25 P HA 0.041 nan 4.420 nan 0.000 0.265 25 P C 0.306 177.575 177.300 -0.053 0.000 1.187 25 P CA -0.141 62.924 63.100 -0.058 0.000 0.766 25 P CB 0.279 31.954 31.700 -0.040 0.000 0.820 26 L N 2.845 124.030 121.223 -0.063 0.000 2.509 26 L HA 0.043 4.383 4.340 -0.000 0.000 0.222 26 L C 2.383 179.229 176.870 -0.040 0.000 1.123 26 L CA 1.057 55.863 54.840 -0.056 0.000 0.856 26 L CB -1.260 40.755 42.059 -0.074 0.000 0.985 26 L HN 0.427 nan 8.230 nan 0.000 0.456 27 R N 0.180 120.660 120.500 -0.033 0.000 2.096 27 R HA -0.211 4.129 4.340 -0.000 0.000 0.240 27 R C 1.271 177.567 176.300 -0.006 0.000 1.139 27 R CA 2.187 58.278 56.100 -0.015 0.000 0.952 27 R CB -0.989 29.309 30.300 -0.004 0.000 0.854 27 R HN 0.318 nan 8.270 nan 0.000 0.436 28 D N 0.989 121.385 120.400 -0.008 0.000 2.178 28 D HA -0.084 4.556 4.640 -0.000 0.000 0.202 28 D C 1.804 178.102 176.300 -0.004 0.000 0.974 28 D CA 0.797 54.795 54.000 -0.003 0.000 0.841 28 D CB -0.065 40.732 40.800 -0.004 0.000 0.953 28 D HN 0.173 nan 8.370 nan 0.000 0.478 29 L N 0.339 121.555 121.223 -0.011 0.000 2.240 29 L HA 0.058 4.398 4.340 -0.000 0.000 0.211 29 L C 2.092 178.958 176.870 -0.006 0.000 1.106 29 L CA 0.893 55.727 54.840 -0.011 0.000 0.793 29 L CB -0.298 41.749 42.059 -0.020 0.000 0.927 29 L HN 0.258 nan 8.230 nan 0.000 0.446 30 I N -4.557 116.009 120.570 -0.007 0.000 4.187 30 I HA 0.527 4.697 4.170 -0.000 0.000 0.326 30 I C 0.648 176.773 176.117 0.013 0.000 1.302 30 I CA 0.179 61.480 61.300 0.001 0.000 1.196 30 I CB 0.122 38.117 38.000 -0.008 0.000 1.095 30 I HN 0.101 nan 8.210 nan 0.000 0.411 31 G N 2.485 111.292 108.800 0.013 0.000 3.355 31 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.686 31 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.686 31 G C 0.018 174.937 174.900 0.031 0.000 1.097 31 G CA -0.109 45.003 45.100 0.021 0.000 0.881 31 G HN 0.340 nan 8.290 nan 0.000 0.550 32 I N 0.503 121.091 120.570 0.030 0.000 2.236 32 I HA -0.169 4.001 4.170 -0.000 0.000 0.249 32 I C 1.513 177.670 176.117 0.066 0.000 1.102 32 I CA 2.317 63.643 61.300 0.042 0.000 1.365 32 I CB 0.163 38.182 38.000 0.032 0.000 1.051 32 I HN 0.619 nan 8.210 nan 0.000 0.420 33 D N -0.536 119.897 120.400 0.055 0.000 2.892 33 D HA 0.066 4.706 4.640 -0.000 0.000 0.291 33 D C -0.171 176.176 176.300 0.078 0.000 1.341 33 D CA -0.281 53.758 54.000 0.065 0.000 0.844 33 D CB -0.827 39.985 40.800 0.020 0.000 1.093 33 D HN 0.096 nan 8.370 nan 0.000 0.480 34 N N 0.994 119.747 118.700 0.087 0.000 3.083 34 N HA 0.276 5.016 4.740 -0.000 0.000 0.260 34 N C 1.025 176.613 175.510 0.130 0.000 1.163 34 N CA -0.173 52.931 53.050 0.089 0.000 1.060 34 N CB 0.827 39.349 38.487 0.058 0.000 1.345 34 N HN 0.215 nan 8.380 nan 0.000 0.515 35 A N 1.978 124.918 122.820 0.200 0.000 1.877 35 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 35 A C 1.944 179.697 177.584 0.282 0.000 1.186 35 A CA 1.529 53.758 52.037 0.320 0.000 0.620 35 A CB -0.510 18.757 19.000 0.445 0.000 0.822 35 A HN 0.715 nan 8.150 nan 0.000 0.443 36 E N -0.139 120.194 120.200 0.221 0.000 2.097 36 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 36 E C 2.070 178.757 176.600 0.145 0.000 1.000 36 E CA 1.371 57.882 56.400 0.184 0.000 0.804 36 E CB -0.280 29.487 29.700 0.113 0.000 0.740 36 E HN 0.556 nan 8.360 nan 0.000 0.454 37 A N 0.974 123.851 122.820 0.095 0.000 1.898 37 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 37 A C 2.408 180.006 177.584 0.022 0.000 1.181 37 A CA 1.638 53.708 52.037 0.055 0.000 0.620 37 A CB -0.779 18.242 19.000 0.035 0.000 0.819 37 A HN 0.426 nan 8.150 nan 0.000 0.442 38 A N -1.282 121.525 122.820 -0.022 0.000 1.908 38 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 38 A C 2.104 179.572 177.584 -0.193 0.000 1.181 38 A CA 1.623 53.568 52.037 -0.154 0.000 0.627 38 A CB -0.893 17.942 19.000 -0.276 0.000 0.818 38 A HN 0.622 nan 8.150 nan 0.000 0.445 39 Y N -0.303 119.958 120.300 -0.064 0.000 2.293 39 Y HA -0.093 4.457 4.550 -0.000 0.000 0.291 39 Y C 2.870 178.775 175.900 0.008 0.000 1.137 39 Y CA 0.818 58.874 58.100 -0.073 0.000 1.202 39 Y CB -0.176 38.254 38.460 -0.050 0.000 0.990 39 Y HN 0.367 nan 8.280 nan 0.000 0.537 40 A N 0.207 123.126 122.820 0.165 0.000 1.902 40 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 40 A C 2.144 179.807 177.584 0.131 0.000 1.181 40 A CA 1.585 53.709 52.037 0.145 0.000 0.623 40 A CB -0.937 18.121 19.000 0.096 0.000 0.818 40 A HN 0.489 nan 8.150 nan 0.000 0.443 41 I N -0.689 119.913 120.570 0.053 0.000 2.179 41 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 41 I C 2.812 178.943 176.117 0.023 0.000 1.088 41 I CA 1.820 63.127 61.300 0.012 0.000 1.357 41 I CB -0.394 37.579 38.000 -0.044 0.000 1.051 41 I HN 0.518 nan 8.210 nan 0.000 0.409 42 Q N 0.356 120.164 119.800 0.014 0.000 2.061 42 Q HA -0.327 4.013 4.340 -0.000 0.000 0.204 42 Q C 2.259 178.337 176.000 0.129 0.000 0.984 42 Q CA 2.211 58.036 55.803 0.036 0.000 0.846 42 Q CB -0.174 28.558 28.738 -0.010 0.000 0.902 42 Q HN 0.556 nan 8.270 nan 0.000 0.421 43 H N 0.258 119.383 119.070 0.092 0.000 2.321 43 H HA -0.117 4.439 4.556 -0.000 0.000 0.300 43 H C 1.925 177.315 175.328 0.103 0.000 1.087 43 H CA 2.076 58.195 56.048 0.118 0.000 1.319 43 H CB -0.123 29.713 29.762 0.123 0.000 1.379 43 H HN 0.257 nan 8.280 nan 0.000 0.501 44 I N 0.763 121.384 120.570 0.086 0.000 2.118 44 I HA -0.323 3.847 4.170 -0.000 0.000 0.241 44 I C 1.804 177.929 176.117 0.012 0.000 1.070 44 I CA 1.461 62.779 61.300 0.030 0.000 1.327 44 I CB -1.071 36.953 38.000 0.039 0.000 1.034 44 I HN 0.409 nan 8.210 nan 0.000 0.405 45 N N 0.627 119.338 118.700 0.019 0.000 2.270 45 N HA -0.079 4.661 4.740 -0.000 0.000 0.181 45 N C 2.007 177.577 175.510 0.101 0.000 1.016 45 N CA 0.772 53.839 53.050 0.028 0.000 0.870 45 N CB -0.343 38.142 38.487 -0.003 0.000 0.979 45 N HN 0.175 nan 8.380 nan 0.000 0.431 46 V N 0.974 120.960 119.914 0.120 0.000 2.307 46 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 46 V C 2.396 178.567 176.094 0.129 0.000 1.045 46 V CA 1.436 63.877 62.300 0.236 0.000 1.024 46 V CB -0.445 31.491 31.823 0.188 0.000 0.651 46 V HN 0.192 nan 8.190 nan 0.000 0.449 47 Q N -0.347 119.426 119.800 -0.045 0.000 2.084 47 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 47 Q C 2.114 178.124 176.000 0.018 0.000 0.978 47 Q CA 2.241 58.001 55.803 -0.072 0.000 0.844 47 Q CB -0.576 28.044 28.738 -0.196 0.000 0.898 47 Q HN 0.862 nan 8.270 nan 0.000 0.426 48 H N -0.323 118.720 119.070 -0.044 0.000 2.321 48 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 48 H C 1.161 176.458 175.328 -0.052 0.000 1.087 48 H CA 2.029 58.052 56.048 -0.040 0.000 1.319 48 H CB 0.113 29.851 29.762 -0.041 0.000 1.379 48 H HN 0.241 nan 8.280 nan 0.000 0.501 49 D N -0.398 120.046 120.400 0.073 0.000 2.144 49 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 49 D C 2.398 178.643 176.300 -0.092 0.000 0.978 49 D CA 1.030 54.982 54.000 -0.080 0.000 0.833 49 D CB -0.287 40.343 40.800 -0.284 0.000 0.961 49 D HN 0.269 nan 8.370 nan 0.000 0.470 50 V N 1.258 121.182 119.914 0.016 0.000 2.407 50 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 50 V C 2.433 178.515 176.094 -0.020 0.000 1.055 50 V CA 1.705 64.034 62.300 0.049 0.000 1.049 50 V CB -0.720 31.160 31.823 0.095 0.000 0.662 50 V HN 0.197 nan 8.190 nan 0.000 0.455 51 A N -0.625 122.155 122.820 -0.067 0.000 2.070 51 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 51 A C 1.978 179.491 177.584 -0.119 0.000 1.159 51 A CA 1.437 53.416 52.037 -0.098 0.000 0.656 51 A CB -0.353 18.563 19.000 -0.140 0.000 0.800 51 A HN 0.702 nan 8.150 nan 0.000 0.453 52 Q N -1.535 118.180 119.800 -0.141 0.000 2.280 52 Q HA 0.334 4.674 4.340 -0.000 0.000 0.201 52 Q C 0.956 176.908 176.000 -0.079 0.000 0.890 52 Q CA 0.274 56.005 55.803 -0.121 0.000 0.947 52 Q CB 0.290 28.944 28.738 -0.141 0.000 1.081 52 Q HN 0.802 nan 8.270 nan 0.000 0.502 53 G N 1.876 110.643 108.800 -0.056 0.000 2.157 53 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.239 53 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.239 53 G C 0.106 174.998 174.900 -0.013 0.000 0.982 53 G CA -0.272 44.812 45.100 -0.026 0.000 0.650 53 G HN 0.278 nan 8.290 nan 0.000 0.527 54 R N 0.516 120.991 120.500 -0.040 0.000 2.489 54 R HA 0.385 4.725 4.340 -0.000 0.000 0.287 54 R C 0.667 177.070 176.300 0.171 0.000 1.053 54 R CA -0.284 55.796 56.100 -0.033 0.000 1.036 54 R CB 0.278 30.384 30.300 -0.324 0.000 0.966 54 R HN 0.334 nan 8.270 nan 0.000 0.432 55 R N 3.769 124.412 120.500 0.239 0.000 2.229 55 R HA 0.188 4.528 4.340 -0.000 0.000 0.332 55 R C -0.894 175.581 176.300 0.293 0.000 0.989 55 R CA -0.558 55.679 56.100 0.228 0.000 0.842 55 R CB 1.035 31.408 30.300 0.121 0.000 1.119 55 R HN 0.344 nan 8.270 nan 0.000 0.456 56 V N 6.266 126.277 119.914 0.161 0.000 2.585 56 V HA -0.015 4.105 4.120 -0.000 0.000 0.296 56 V C 1.169 177.245 176.094 -0.030 0.000 1.035 56 V CA 0.218 62.470 62.300 -0.081 0.000 1.084 56 V CB 1.292 33.043 31.823 -0.120 0.000 0.953 56 V HN 0.815 nan 8.190 nan 0.000 0.483 57 V N 1.582 121.465 119.914 -0.052 0.000 3.604 57 V HA 0.814 4.934 4.120 -0.000 0.000 0.277 57 V C 0.668 176.743 176.094 -0.032 0.000 1.399 57 V CA 0.850 63.150 62.300 0.001 0.000 1.034 57 V CB -0.012 31.855 31.823 0.074 0.000 0.824 57 V HN 1.115 nan 8.190 nan 0.000 0.439 58 G N 0.361 109.110 108.800 -0.086 0.000 2.360 58 G HA2 0.481 4.441 3.960 -0.000 0.000 0.276 58 G HA3 0.481 4.441 3.960 -0.000 0.000 0.276 58 G C -1.763 173.073 174.900 -0.108 0.000 1.256 58 G CA -0.843 44.202 45.100 -0.092 0.000 0.890 58 G HN 0.257 nan 8.290 nan 0.000 0.486 59 R N -0.120 120.331 120.500 -0.083 0.000 2.867 59 R HA 0.659 4.999 4.340 -0.000 0.000 0.268 59 R C -0.880 175.418 176.300 -0.004 0.000 1.014 59 R CA -0.931 55.157 56.100 -0.019 0.000 0.946 59 R CB 2.125 32.416 30.300 -0.015 0.000 1.208 59 R HN 0.687 nan 8.270 nan 0.000 0.477 60 K N 1.437 121.882 120.400 0.076 0.000 2.270 60 K HA 0.381 4.701 4.320 -0.000 0.000 0.255 60 K C -1.113 175.594 176.600 0.180 0.000 0.936 60 K CA -0.510 55.821 56.287 0.073 0.000 0.809 60 K CB 1.845 34.371 32.500 0.043 0.000 1.131 60 K HN 0.332 nan 8.250 nan 0.000 0.427 61 V N 2.751 122.757 119.914 0.153 0.000 2.394 61 V HA 0.556 4.676 4.120 -0.000 0.000 0.282 61 V C 0.673 176.831 176.094 0.106 0.000 1.031 61 V CA -0.561 61.851 62.300 0.186 0.000 0.881 61 V CB 1.214 33.144 31.823 0.177 0.000 0.982 61 V HN 0.920 nan 8.190 nan 0.000 0.451 62 G N 2.706 111.560 108.800 0.090 0.000 2.685 62 G HA2 0.632 4.592 3.960 -0.000 0.000 0.298 62 G HA3 0.632 4.592 3.960 -0.000 0.000 0.298 62 G C -0.377 174.539 174.900 0.026 0.000 1.277 62 G CA -1.186 43.947 45.100 0.055 0.000 0.986 62 G HN 0.897 nan 8.290 nan 0.000 0.487 63 L N -0.482 120.765 121.223 0.040 0.000 3.713 63 L HA -0.238 4.102 4.340 -0.000 0.000 0.499 63 L C 1.612 178.498 176.870 0.026 0.000 1.281 63 L CA 0.519 55.387 54.840 0.047 0.000 0.796 63 L CB -2.172 39.938 42.059 0.085 0.000 1.535 63 L HN 0.802 nan 8.230 nan 0.000 0.851 64 T N -5.588 109.017 114.554 0.086 0.000 3.060 64 T HA 0.074 4.424 4.350 -0.000 0.000 0.249 64 T C 0.771 175.527 174.700 0.094 0.000 1.079 64 T CA 0.075 62.209 62.100 0.057 0.000 1.013 64 T CB -0.008 68.896 68.868 0.060 0.000 0.975 64 T HN 0.547 nan 8.240 nan 0.000 0.518 65 H N 2.204 121.258 119.070 -0.026 0.000 2.604 65 H HA 0.193 4.749 4.556 -0.000 0.000 0.306 65 H C -1.839 173.477 175.328 -0.020 0.000 1.075 65 H CA -2.143 53.894 56.048 -0.018 0.000 1.357 65 H CB 1.807 31.562 29.762 -0.012 0.000 1.426 65 H HN 0.107 nan 8.280 nan 0.000 0.470 66 P HA -0.125 nan 4.420 nan 0.000 0.222 66 P C 1.416 178.738 177.300 0.036 0.000 1.147 66 P CA 1.134 64.247 63.100 0.023 0.000 0.790 66 P CB 0.368 32.066 31.700 -0.004 0.000 0.780 67 K N -0.307 120.131 120.400 0.062 0.000 1.978 67 K HA -0.111 4.209 4.320 -0.000 0.000 0.214 67 K C 1.858 178.485 176.600 0.044 0.000 1.049 67 K CA 1.558 57.876 56.287 0.052 0.000 0.939 67 K CB -0.859 31.679 32.500 0.063 0.000 0.721 67 K HN -0.089 nan 8.250 nan 0.000 0.441 68 V N 1.750 121.698 119.914 0.057 0.000 2.469 68 V HA -0.288 3.831 4.120 -0.000 0.000 0.251 68 V C 2.260 178.381 176.094 0.045 0.000 1.064 68 V CA 1.706 64.028 62.300 0.037 0.000 1.066 68 V CB -0.576 31.255 31.823 0.013 0.000 0.667 68 V HN 0.392 nan 8.190 nan 0.000 0.461 69 Q N -0.800 119.025 119.800 0.042 0.000 2.050 69 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 69 Q C 2.509 178.513 176.000 0.007 0.000 0.980 69 Q CA 1.481 57.297 55.803 0.022 0.000 0.840 69 Q CB -0.212 28.524 28.738 -0.003 0.000 0.898 69 Q HN 0.561 nan 8.270 nan 0.000 0.424 70 Q N 0.679 120.483 119.800 0.007 0.000 2.016 70 Q HA -0.185 4.155 4.340 -0.000 0.000 0.200 70 Q C 1.816 177.822 176.000 0.009 0.000 0.978 70 Q CA 1.320 57.124 55.803 0.002 0.000 0.833 70 Q CB -0.476 28.264 28.738 0.004 0.000 0.895 70 Q HN 0.450 nan 8.270 nan 0.000 0.427 71 Q N -0.103 119.707 119.800 0.017 0.000 2.576 71 Q HA -0.145 4.195 4.340 -0.000 0.000 0.218 71 Q C 0.236 176.255 176.000 0.032 0.000 0.983 71 Q CA 0.675 56.490 55.803 0.021 0.000 0.920 71 Q CB 0.221 28.972 28.738 0.021 0.000 0.973 71 Q HN 0.161 nan 8.270 nan 0.000 0.528 72 L N -1.565 119.680 121.223 0.037 0.000 3.259 72 L HA 0.339 4.679 4.340 -0.000 0.000 0.292 72 L C 0.820 177.711 176.870 0.035 0.000 1.219 72 L CA 0.807 55.682 54.840 0.059 0.000 1.035 72 L CB 1.235 43.359 42.059 0.108 0.000 1.424 72 L HN 0.211 nan 8.230 nan 0.000 0.603 73 G N -0.013 108.787 108.800 -0.001 0.000 2.132 73 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.234 73 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.234 73 G C 0.112 174.959 174.900 -0.087 0.000 0.989 73 G CA 0.230 45.312 45.100 -0.030 0.000 0.676 73 G HN 0.346 nan 8.290 nan 0.000 0.522 74 V N -3.034 116.814 119.914 -0.110 0.000 3.141 74 V HA 0.885 5.005 4.120 -0.000 0.000 0.312 74 V C 0.301 176.327 176.094 -0.114 0.000 1.157 74 V CA -0.137 62.052 62.300 -0.185 0.000 1.041 74 V CB 2.102 33.673 31.823 -0.419 0.000 1.071 74 V HN 0.240 nan 8.190 nan 0.000 0.441 75 D N -1.465 118.867 120.400 -0.114 0.000 2.503 75 D HA 0.184 4.824 4.640 -0.000 0.000 0.218 75 D C 0.282 176.539 176.300 -0.072 0.000 1.183 75 D CA -0.071 53.888 54.000 -0.069 0.000 0.827 75 D CB 0.347 41.123 40.800 -0.039 0.000 1.034 75 D HN 0.471 nan 8.370 nan 0.000 0.510 76 Q N 0.962 120.699 119.800 -0.104 0.000 2.257 76 Q HA 0.402 4.742 4.340 -0.000 0.000 0.262 76 Q C -2.353 173.550 176.000 -0.163 0.000 0.997 76 Q CA -1.710 54.039 55.803 -0.089 0.000 0.873 76 Q CB 2.581 31.346 28.738 0.046 0.000 1.312 76 Q HN 0.110 nan 8.270 nan 0.000 0.450 77 P HA 0.261 nan 4.420 nan 0.000 0.341 77 P C -0.800 176.391 177.300 -0.181 0.000 1.332 77 P CA -0.141 62.694 63.100 -0.442 0.000 0.769 77 P CB 0.771 31.980 31.700 -0.820 0.000 1.726 78 D N -2.338 117.996 120.400 -0.111 0.000 2.753 78 D HA 0.538 5.178 4.640 -0.000 0.000 0.224 78 D C -1.542 175.029 176.300 0.451 0.000 1.213 78 D CA -0.425 53.721 54.000 0.244 0.000 0.833 78 D CB 1.309 42.163 40.800 0.089 0.000 1.607 78 D HN 0.266 nan 8.370 nan 0.000 0.463 79 F N 0.156 120.385 119.950 0.465 0.000 2.588 79 F HA 0.911 5.438 4.527 -0.000 0.000 0.310 79 F C -0.370 175.572 175.800 0.238 0.000 1.082 79 F CA -0.671 57.541 58.000 0.354 0.000 0.929 79 F CB 1.879 41.110 39.000 0.385 0.000 1.254 79 F HN 0.317 nan 8.300 nan 0.000 0.455 80 G N 0.625 109.640 108.800 0.358 0.000 2.605 80 G HA2 0.579 4.539 3.960 -0.000 0.000 0.296 80 G HA3 0.579 4.539 3.960 -0.000 0.000 0.296 80 G C -1.792 173.261 174.900 0.255 0.000 1.304 80 G CA -1.098 44.121 45.100 0.198 0.000 0.941 80 G HN 0.743 nan 8.290 nan 0.000 0.475 81 T N 1.039 115.673 114.554 0.132 0.000 2.794 81 T HA 0.536 4.886 4.350 -0.000 0.000 0.280 81 T C -0.014 174.575 174.700 -0.184 0.000 0.987 81 T CA -0.160 61.921 62.100 -0.032 0.000 0.993 81 T CB 1.049 69.858 68.868 -0.098 0.000 0.939 81 T HN 0.277 nan 8.240 nan 0.000 0.449 82 L N 3.399 124.473 121.223 -0.248 0.000 2.309 82 L HA 0.612 4.952 4.340 -0.000 0.000 0.282 82 L C -0.825 175.864 176.870 -0.301 0.000 1.036 82 L CA -0.834 53.917 54.840 -0.147 0.000 0.806 82 L CB 0.848 42.850 42.059 -0.095 0.000 1.220 82 L HN 0.542 nan 8.230 nan 0.000 0.429 83 F N 0.184 120.232 119.950 0.163 0.000 2.492 83 F HA 0.466 4.993 4.527 -0.000 0.000 0.327 83 F C 1.189 177.059 175.800 0.116 0.000 1.079 83 F CA -0.496 57.571 58.000 0.112 0.000 0.967 83 F CB 1.760 40.803 39.000 0.071 0.000 1.169 83 F HN 0.555 nan 8.300 nan 0.000 0.472 84 A N 1.173 124.144 122.820 0.252 0.000 1.927 84 A HA -0.302 4.018 4.320 -0.000 0.000 0.220 84 A C 1.699 179.301 177.584 0.030 0.000 1.185 84 A CA 2.482 54.594 52.037 0.125 0.000 0.639 84 A CB -1.261 17.789 19.000 0.083 0.000 0.820 84 A HN 0.917 nan 8.150 nan 0.000 0.451 85 D N -1.375 119.050 120.400 0.043 0.000 2.371 85 D HA -0.053 4.587 4.640 -0.000 0.000 0.221 85 D C 1.488 177.714 176.300 -0.123 0.000 0.986 85 D CA 0.893 54.851 54.000 -0.069 0.000 0.899 85 D CB -0.399 40.370 40.800 -0.051 0.000 0.902 85 D HN 0.499 nan 8.370 nan 0.000 0.530 86 M N -0.152 119.437 119.600 -0.017 0.000 2.558 86 M HA 0.078 4.557 4.480 -0.000 0.000 0.255 86 M C 0.337 176.388 176.300 -0.416 0.000 1.113 86 M CA -0.036 55.248 55.300 -0.027 0.000 1.097 86 M CB 0.428 33.181 32.600 0.254 0.000 1.426 86 M HN 0.179 nan 8.290 nan 0.000 0.488 87 C N 1.569 120.502 119.300 -0.612 0.000 2.303 87 C HA 0.330 4.790 4.460 -0.000 0.000 0.341 87 C C -0.484 174.148 174.990 -0.597 0.000 1.244 87 C CA -0.796 57.686 59.018 -0.893 0.000 1.765 87 C CB -1.005 26.395 27.740 -0.567 0.000 2.379 87 C HN 0.299 nan 8.230 nan 0.000 0.530 88 Y N 3.557 123.633 120.300 -0.373 0.000 2.361 88 Y HA 0.527 5.077 4.550 -0.000 0.000 0.332 88 Y C 1.111 176.919 175.900 -0.153 0.000 1.101 88 Y CA 0.323 58.299 58.100 -0.206 0.000 1.137 88 Y CB 1.339 39.692 38.460 -0.178 0.000 1.207 88 Y HN 0.853 nan 8.280 nan 0.000 0.463 89 G N 0.945 109.763 108.800 0.030 0.000 2.572 89 G HA2 0.097 4.057 3.960 -0.000 0.000 0.261 89 G HA3 0.097 4.057 3.960 -0.000 0.000 0.261 89 G C -0.802 174.110 174.900 0.019 0.000 1.197 89 G CA -0.544 44.558 45.100 0.004 0.000 0.870 89 G HN 0.622 nan 8.290 nan 0.000 0.548 90 D N -0.657 119.743 120.400 0.000 0.000 2.525 90 D HA -0.109 4.531 4.640 -0.000 0.000 0.235 90 D C 1.132 177.426 176.300 -0.009 0.000 1.137 90 D CA 0.942 54.938 54.000 -0.006 0.000 0.868 90 D CB -0.016 40.774 40.800 -0.017 0.000 1.180 90 D HN 0.669 nan 8.370 nan 0.000 0.465 91 N N 1.096 119.786 118.700 -0.016 0.000 2.747 91 N HA -0.246 4.494 4.740 -0.000 0.000 0.249 91 N C -0.588 174.908 175.510 -0.025 0.000 1.107 91 N CA 0.398 53.436 53.050 -0.020 0.000 0.707 91 N CB -0.418 38.061 38.487 -0.014 0.000 1.054 91 N HN 0.591 nan 8.380 nan 0.000 0.555 92 E N -0.072 120.109 120.200 -0.031 0.000 2.267 92 E HA 0.506 4.856 4.350 -0.000 0.000 0.258 92 E C -0.062 176.482 176.600 -0.093 0.000 1.074 92 E CA -0.653 55.735 56.400 -0.019 0.000 0.915 92 E CB 0.943 30.682 29.700 0.065 0.000 1.186 92 E HN 0.222 nan 8.360 nan 0.000 0.439 93 I N 2.350 122.874 120.570 -0.077 0.000 2.321 93 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 93 I C -0.461 175.513 176.117 -0.238 0.000 0.998 93 I CA -0.292 60.925 61.300 -0.140 0.000 1.227 93 I CB 0.936 38.904 38.000 -0.053 0.000 1.368 93 I HN 0.295 nan 8.210 nan 0.000 0.466 94 I N 8.451 128.737 120.570 -0.474 0.000 2.331 94 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 94 I C -2.229 173.770 176.117 -0.197 0.000 0.998 94 I CA -2.087 58.838 61.300 -0.624 0.000 1.267 94 I CB 1.150 38.502 38.000 -1.080 0.000 1.386 94 I HN 0.236 nan 8.210 nan 0.000 0.476 95 P HA -0.039 nan 4.420 nan 0.000 0.267 95 P C 0.403 177.830 177.300 0.211 0.000 1.209 95 P CA 0.015 63.178 63.100 0.105 0.000 0.763 95 P CB 0.308 32.065 31.700 0.096 0.000 0.816 96 F N 3.903 123.952 119.950 0.164 0.000 2.202 96 F HA -0.235 4.292 4.527 -0.000 0.000 0.301 96 F C 1.965 177.841 175.800 0.127 0.000 1.082 96 F CA 2.285 60.410 58.000 0.208 0.000 1.313 96 F CB -0.436 38.650 39.000 0.144 0.000 1.024 96 F HN 0.271 nan 8.300 nan 0.000 0.495 97 S N -0.378 115.358 115.700 0.061 0.000 2.481 97 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 97 S C 1.977 176.546 174.600 -0.050 0.000 0.996 97 S CA 0.608 58.786 58.200 -0.037 0.000 0.942 97 S CB -0.525 62.709 63.200 0.056 0.000 0.768 97 S HN 0.445 nan 8.310 nan 0.000 0.520 98 R N 1.844 122.343 120.500 -0.001 0.000 2.083 98 R HA 0.009 4.349 4.340 -0.000 0.000 0.237 98 R C 0.020 176.317 176.300 -0.006 0.000 1.137 98 R CA 1.370 57.485 56.100 0.025 0.000 0.951 98 R CB -0.627 29.723 30.300 0.082 0.000 0.851 98 R HN 0.353 nan 8.270 nan 0.000 0.434 99 V N 1.847 121.733 119.914 -0.047 0.000 2.417 99 V HA 0.271 4.391 4.120 -0.000 0.000 0.291 99 V C -0.689 175.328 176.094 -0.129 0.000 1.024 99 V CA -1.066 61.207 62.300 -0.045 0.000 0.861 99 V CB 1.452 33.289 31.823 0.022 0.000 0.985 99 V HN 0.151 nan 8.190 nan 0.000 0.436 100 L N 5.690 126.858 121.223 -0.092 0.000 2.361 100 L HA 0.351 4.691 4.340 -0.000 0.000 0.278 100 L C 0.639 177.474 176.870 -0.057 0.000 1.113 100 L CA 0.651 55.428 54.840 -0.104 0.000 0.849 100 L CB 0.007 42.006 42.059 -0.099 0.000 1.155 100 L HN 0.860 nan 8.230 nan 0.000 0.452 101 Q N 3.983 123.764 119.800 -0.032 0.000 2.457 101 Q HA -0.154 4.186 4.340 -0.000 0.000 0.333 101 Q C -2.228 173.930 176.000 0.263 0.000 1.448 101 Q CA 0.127 56.015 55.803 0.141 0.000 0.891 101 Q CB -1.392 27.486 28.738 0.234 0.000 1.142 101 Q HN 0.517 nan 8.270 nan 0.000 0.375 102 P HA 0.352 nan 4.420 nan 0.000 0.282 102 P C -0.496 176.774 177.300 -0.049 0.000 1.249 102 P CA -0.127 62.980 63.100 0.010 0.000 0.806 102 P CB 1.018 32.617 31.700 -0.168 0.000 0.984 103 R N 1.608 122.071 120.500 -0.061 0.000 2.725 103 R HA 0.589 4.929 4.340 -0.000 0.000 0.277 103 R C -0.513 175.670 176.300 -0.194 0.000 0.987 103 R CA -0.711 55.261 56.100 -0.214 0.000 0.901 103 R CB 1.131 31.208 30.300 -0.372 0.000 1.207 103 R HN 0.396 nan 8.270 nan 0.000 0.463 104 I N -0.786 119.596 120.570 -0.314 0.000 2.648 104 I HA 0.566 4.736 4.170 -0.000 0.000 0.304 104 I C -0.269 175.729 176.117 -0.198 0.000 1.009 104 I CA -0.743 60.398 61.300 -0.266 0.000 1.114 104 I CB 1.600 39.331 38.000 -0.448 0.000 1.293 104 I HN 0.597 nan 8.210 nan 0.000 0.449 105 E N 2.985 123.125 120.200 -0.101 0.000 2.383 105 E HA 0.846 5.196 4.350 -0.000 0.000 0.275 105 E C -1.554 175.042 176.600 -0.007 0.000 0.918 105 E CA -1.414 54.951 56.400 -0.057 0.000 0.764 105 E CB 2.054 31.722 29.700 -0.053 0.000 1.252 105 E HN 0.796 nan 8.360 nan 0.000 0.449 106 A N 2.148 124.979 122.820 0.018 0.000 2.310 106 A HA 0.513 4.833 4.320 -0.000 0.000 0.299 106 A C -0.393 177.219 177.584 0.047 0.000 1.147 106 A CA -0.368 51.693 52.037 0.041 0.000 0.818 106 A CB 0.615 19.648 19.000 0.054 0.000 1.096 106 A HN 0.663 nan 8.150 nan 0.000 0.495 107 E N 0.930 121.159 120.200 0.048 0.000 2.433 107 E HA 0.439 4.789 4.350 -0.000 0.000 0.278 107 E C -1.465 175.159 176.600 0.040 0.000 0.976 107 E CA -0.663 55.764 56.400 0.045 0.000 0.793 107 E CB 2.082 31.806 29.700 0.041 0.000 1.311 107 E HN 0.581 nan 8.360 nan 0.000 0.460 108 I N 1.551 122.141 120.570 0.034 0.000 2.336 108 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 108 I C -0.246 175.887 176.117 0.027 0.000 0.991 108 I CA -0.341 60.977 61.300 0.031 0.000 1.227 108 I CB 1.353 39.366 38.000 0.022 0.000 1.366 108 I HN 0.462 nan 8.210 nan 0.000 0.466 109 A N 7.896 130.736 122.820 0.033 0.000 2.312 109 A HA 0.849 5.169 4.320 -0.000 0.000 0.326 109 A C -0.744 176.867 177.584 0.045 0.000 1.172 109 A CA -0.499 51.552 52.037 0.025 0.000 0.821 109 A CB 0.764 19.779 19.000 0.026 0.000 1.166 109 A HN 0.677 nan 8.150 nan 0.000 0.493 110 L N 2.201 123.443 121.223 0.033 0.000 2.346 110 L HA 0.655 4.995 4.340 -0.000 0.000 0.274 110 L C -0.802 176.105 176.870 0.061 0.000 1.007 110 L CA -1.011 53.859 54.840 0.050 0.000 0.818 110 L CB 1.980 44.047 42.059 0.012 0.000 1.284 110 L HN 0.413 nan 8.230 nan 0.000 0.424 111 V N 3.366 123.347 119.914 0.112 0.000 2.555 111 V HA 0.481 4.601 4.120 -0.000 0.000 0.302 111 V C -0.066 176.070 176.094 0.069 0.000 1.038 111 V CA -0.573 61.798 62.300 0.119 0.000 0.887 111 V CB 2.135 34.103 31.823 0.242 0.000 0.991 111 V HN 0.494 nan 8.190 nan 0.000 0.434 112 L N 3.735 124.979 121.223 0.034 0.000 2.322 112 L HA 0.517 4.857 4.340 -0.000 0.000 0.279 112 L C 1.122 177.985 176.870 -0.013 0.000 1.036 112 L CA -0.668 54.169 54.840 -0.005 0.000 0.807 112 L CB 1.300 43.348 42.059 -0.019 0.000 1.226 112 L HN 0.632 nan 8.230 nan 0.000 0.433 113 N N 2.294 120.971 118.700 -0.038 0.000 2.331 113 N HA -0.056 4.684 4.740 -0.000 0.000 0.180 113 N C 0.349 175.841 175.510 -0.030 0.000 1.019 113 N CA 0.697 53.721 53.050 -0.044 0.000 0.881 113 N CB 0.071 38.523 38.487 -0.059 0.000 0.972 113 N HN 0.609 nan 8.380 nan 0.000 0.435 114 R N 0.203 120.685 120.500 -0.030 0.000 2.752 114 R HA 0.295 4.635 4.340 -0.000 0.000 0.271 114 R C -1.799 174.482 176.300 -0.032 0.000 1.026 114 R CA -0.607 55.476 56.100 -0.028 0.000 0.901 114 R CB 0.703 30.985 30.300 -0.030 0.000 1.243 114 R HN -0.300 nan 8.270 nan 0.000 0.463 115 D N 1.219 121.601 120.400 -0.031 0.000 2.399 115 D HA 0.220 4.860 4.640 -0.000 0.000 0.241 115 D C -0.112 176.161 176.300 -0.044 0.000 1.133 115 D CA 0.202 54.180 54.000 -0.037 0.000 0.890 115 D CB 0.780 41.560 40.800 -0.033 0.000 1.201 115 D HN 0.323 nan 8.370 nan 0.000 0.432 116 L N 3.446 124.636 121.223 -0.055 0.000 2.502 116 L HA 0.206 4.546 4.340 -0.000 0.000 0.247 116 L C -1.505 175.324 176.870 -0.068 0.000 1.180 116 L CA -1.242 53.561 54.840 -0.061 0.000 0.956 116 L CB 1.740 43.756 42.059 -0.072 0.000 1.282 116 L HN 0.216 nan 8.230 nan 0.000 0.470 117 P HA -0.023 nan 4.420 nan 0.000 0.224 117 P C 0.643 177.906 177.300 -0.061 0.000 1.157 117 P CA 0.324 63.389 63.100 -0.058 0.000 0.799 117 P CB 0.461 32.134 31.700 -0.045 0.000 0.809 118 A N 0.991 123.778 122.820 -0.056 0.000 2.451 118 A HA 0.290 4.610 4.320 -0.000 0.000 0.266 118 A C 1.438 178.982 177.584 -0.065 0.000 1.119 118 A CA 0.243 52.249 52.037 -0.052 0.000 0.786 118 A CB -0.288 18.688 19.000 -0.039 0.000 1.061 118 A HN 0.264 nan 8.150 nan 0.000 0.503 119 T N -0.860 113.654 114.554 -0.065 0.000 3.160 119 T HA -0.018 4.332 4.350 -0.000 0.000 0.257 119 T C 0.333 174.994 174.700 -0.066 0.000 1.147 119 T CA 1.013 63.065 62.100 -0.081 0.000 1.064 119 T CB -0.219 68.602 68.868 -0.078 0.000 0.949 119 T HN 0.682 nan 8.240 nan 0.000 0.526 120 D N 0.394 120.767 120.400 -0.046 0.000 2.696 120 D HA 0.207 4.847 4.640 -0.000 0.000 0.269 120 D C 0.284 176.574 176.300 -0.017 0.000 1.319 120 D CA -0.865 53.118 54.000 -0.028 0.000 0.826 120 D CB -0.901 39.889 40.800 -0.018 0.000 1.086 120 D HN 0.514 nan 8.370 nan 0.000 0.481 121 I N 2.065 122.618 120.570 -0.027 0.000 2.775 121 I HA 0.002 4.172 4.170 -0.000 0.000 0.290 121 I C 0.327 176.450 176.117 0.010 0.000 1.203 121 I CA 0.463 61.753 61.300 -0.017 0.000 1.433 121 I CB 0.680 38.657 38.000 -0.037 0.000 1.354 121 I HN 0.149 nan 8.210 nan 0.000 0.579 122 T N 3.488 118.059 114.554 0.028 0.000 2.943 122 T HA 0.213 4.563 4.350 -0.000 0.000 0.284 122 T C 0.793 175.554 174.700 0.101 0.000 1.015 122 T CA -0.534 61.611 62.100 0.075 0.000 1.042 122 T CB 1.221 70.136 68.868 0.079 0.000 1.055 122 T HN 0.607 nan 8.240 nan 0.000 0.500 123 F N 2.037 121.979 119.950 -0.013 0.000 2.085 123 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 123 F C 2.338 178.149 175.800 0.017 0.000 1.096 123 F CA 2.717 60.696 58.000 -0.034 0.000 1.227 123 F CB -0.220 38.753 39.000 -0.046 0.000 0.983 123 F HN 0.859 nan 8.300 nan 0.000 0.482 124 D N -0.666 119.894 120.400 0.267 0.000 2.178 124 D HA -0.199 4.441 4.640 -0.000 0.000 0.202 124 D C 1.677 178.046 176.300 0.115 0.000 0.974 124 D CA 1.485 55.625 54.000 0.232 0.000 0.841 124 D CB -0.747 40.169 40.800 0.193 0.000 0.953 124 D HN 0.487 nan 8.370 nan 0.000 0.478 125 E N 0.252 120.485 120.200 0.055 0.000 2.106 125 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 125 E C 2.243 178.831 176.600 -0.019 0.000 0.984 125 E CA 0.228 56.639 56.400 0.018 0.000 0.806 125 E CB -0.054 29.650 29.700 0.007 0.000 0.750 125 E HN 0.175 nan 8.360 nan 0.000 0.458 126 L N -0.051 121.124 121.223 -0.080 0.000 2.083 126 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 126 L C 1.986 178.768 176.870 -0.146 0.000 1.083 126 L CA 1.375 56.125 54.840 -0.150 0.000 0.752 126 L CB -0.242 41.664 42.059 -0.255 0.000 0.899 126 L HN 0.099 nan 8.230 nan 0.000 0.433 127 Y N 0.268 120.449 120.300 -0.199 0.000 2.114 127 Y HA -0.341 4.209 4.550 -0.000 0.000 0.282 127 Y C 2.630 178.469 175.900 -0.102 0.000 1.165 127 Y CA 2.110 60.114 58.100 -0.160 0.000 1.148 127 Y CB -0.680 37.700 38.460 -0.134 0.000 0.972 127 Y HN 0.393 nan 8.280 nan 0.000 0.504 128 N N -0.286 118.473 118.700 0.099 0.000 2.520 128 N HA -0.095 4.645 4.740 -0.000 0.000 0.185 128 N C 1.341 176.847 175.510 -0.007 0.000 1.068 128 N CA 0.740 53.809 53.050 0.031 0.000 0.911 128 N CB 0.006 38.501 38.487 0.013 0.000 0.961 128 N HN 0.352 nan 8.380 nan 0.000 0.446 129 A N 0.119 122.928 122.820 -0.020 0.000 2.267 129 A HA 0.257 4.577 4.320 -0.000 0.000 0.213 129 A C 0.806 178.362 177.584 -0.047 0.000 1.192 129 A CA -0.299 51.714 52.037 -0.041 0.000 0.851 129 A CB 0.203 19.173 19.000 -0.050 0.000 0.881 129 A HN 0.156 nan 8.150 nan 0.000 0.494 130 I N 0.520 121.067 120.570 -0.040 0.000 2.396 130 I HA 0.087 4.257 4.170 -0.000 0.000 0.289 130 I C 1.301 177.371 176.117 -0.079 0.000 1.056 130 I CA -0.022 61.255 61.300 -0.039 0.000 1.365 130 I CB 1.381 39.371 38.000 -0.016 0.000 1.407 130 I HN 0.459 nan 8.210 nan 0.000 0.509 131 E N 5.847 125.984 120.200 -0.104 0.000 2.075 131 E HA 0.021 4.371 4.350 -0.000 0.000 0.190 131 E C -0.475 175.849 176.600 -0.460 0.000 0.969 131 E CA 0.580 56.805 56.400 -0.292 0.000 0.815 131 E CB 0.422 29.978 29.700 -0.240 0.000 0.776 131 E HN 0.574 nan 8.360 nan 0.000 0.457 132 W N 0.028 121.337 121.300 0.015 0.000 3.032 132 W HA 0.455 5.115 4.660 -0.000 0.000 0.335 132 W C -1.271 175.259 176.519 0.018 0.000 1.154 132 W CA -1.153 56.203 57.345 0.019 0.000 1.204 132 W CB 1.903 31.374 29.460 0.019 0.000 1.416 132 W HN -0.194 nan 8.180 nan 0.000 0.521 133 V N 5.674 125.779 119.914 0.318 0.000 2.540 133 V HA 0.827 4.947 4.120 -0.000 0.000 0.302 133 V C -0.963 175.227 176.094 0.161 0.000 1.035 133 V CA -0.744 61.668 62.300 0.188 0.000 0.873 133 V CB 1.012 32.911 31.823 0.127 0.000 0.992 133 V HN 0.543 nan 8.190 nan 0.000 0.428 134 L N 3.867 125.152 121.223 0.104 0.000 2.415 134 L HA 0.836 5.176 4.340 -0.000 0.000 0.256 134 L C -2.927 173.972 176.870 0.049 0.000 1.010 134 L CA -2.081 52.796 54.840 0.061 0.000 0.826 134 L CB 2.297 44.368 42.059 0.020 0.000 1.405 134 L HN 0.378 nan 8.230 nan 0.000 0.410 135 P HA 0.453 nan 4.420 nan 0.000 0.279 135 P C -1.108 176.217 177.300 0.043 0.000 1.239 135 P CA -0.049 63.072 63.100 0.034 0.000 0.789 135 P CB 1.913 33.622 31.700 0.016 0.000 0.933 136 A N 3.183 126.036 122.820 0.054 0.000 2.556 136 A HA 0.739 5.059 4.320 -0.000 0.000 0.294 136 A C -1.225 176.406 177.584 0.077 0.000 1.091 136 A CA -0.816 51.270 52.037 0.082 0.000 0.704 136 A CB 1.168 20.227 19.000 0.099 0.000 1.300 136 A HN 0.459 nan 8.150 nan 0.000 0.406 137 L N 0.886 122.168 121.223 0.098 0.000 2.329 137 L HA 0.554 4.894 4.340 -0.000 0.000 0.279 137 L C 0.083 177.027 176.870 0.124 0.000 1.014 137 L CA -0.344 54.546 54.840 0.083 0.000 0.814 137 L CB 1.911 44.008 42.059 0.065 0.000 1.257 137 L HN 0.827 nan 8.230 nan 0.000 0.424 138 E N 2.164 122.420 120.200 0.093 0.000 2.145 138 E HA 0.343 4.693 4.350 -0.000 0.000 0.270 138 E C -1.356 175.298 176.600 0.090 0.000 0.906 138 E CA -0.670 55.804 56.400 0.124 0.000 0.761 138 E CB 1.999 31.759 29.700 0.100 0.000 1.116 138 E HN 0.296 nan 8.360 nan 0.000 0.408 139 V N 6.123 126.117 119.914 0.133 0.000 2.322 139 V HA 0.097 4.216 4.120 -0.000 0.000 0.258 139 V C 0.450 176.627 176.094 0.138 0.000 1.074 139 V CA -0.582 61.792 62.300 0.122 0.000 0.909 139 V CB 0.247 32.185 31.823 0.192 0.000 1.090 139 V HN 0.465 nan 8.190 nan 0.000 0.486 140 V N 2.654 122.646 119.914 0.131 0.000 2.834 140 V HA 0.990 5.110 4.120 -0.000 0.000 0.301 140 V C 0.625 176.896 176.094 0.295 0.000 1.066 140 V CA 0.053 62.483 62.300 0.216 0.000 1.052 140 V CB 1.198 33.195 31.823 0.289 0.000 1.021 140 V HN 0.777 nan 8.190 nan 0.000 0.480 141 G N 0.976 109.919 108.800 0.238 0.000 2.672 141 G HA2 0.596 4.556 3.960 -0.000 0.000 0.292 141 G HA3 0.596 4.556 3.960 -0.000 0.000 0.292 141 G C -1.269 173.479 174.900 -0.252 0.000 1.375 141 G CA -0.466 44.711 45.100 0.130 0.000 0.890 141 G HN 1.046 nan 8.290 nan 0.000 0.476 142 S N -1.033 114.350 115.700 -0.529 0.000 2.561 142 S HA 0.493 4.963 4.470 -0.000 0.000 0.303 142 S C 0.578 174.908 174.600 -0.450 0.000 1.110 142 S CA -0.673 57.039 58.200 -0.813 0.000 1.034 142 S CB 1.478 63.673 63.200 -1.676 0.000 1.010 142 S HN 0.445 nan 8.310 nan 0.000 0.482 143 R N 2.760 123.059 120.500 -0.334 0.000 2.310 143 R HA 0.417 4.757 4.340 -0.000 0.000 0.202 143 R C -0.273 175.897 176.300 -0.217 0.000 0.933 143 R CA 0.340 56.306 56.100 -0.223 0.000 1.054 143 R CB -0.260 29.938 30.300 -0.169 0.000 0.985 143 R HN 0.573 nan 8.270 nan 0.000 0.489 144 I N 0.636 121.032 120.570 -0.289 0.000 2.359 144 I HA 0.232 4.402 4.170 -0.000 0.000 0.294 144 I C 0.372 176.362 176.117 -0.212 0.000 0.987 144 I CA -0.983 60.181 61.300 -0.227 0.000 1.225 144 I CB 1.368 39.238 38.000 -0.218 0.000 1.366 144 I HN -0.070 nan 8.210 nan 0.000 0.466 145 R N 5.627 126.052 120.500 -0.124 0.000 2.489 145 R HA -0.151 4.189 4.340 -0.000 0.000 0.287 145 R C -0.111 176.167 176.300 -0.037 0.000 0.902 145 R CA 0.873 56.931 56.100 -0.070 0.000 1.136 145 R CB -0.133 30.140 30.300 -0.044 0.000 0.872 145 R HN 0.679 nan 8.270 nan 0.000 0.421 146 D N 3.467 123.874 120.400 0.012 0.000 2.792 146 D HA -0.245 4.395 4.640 -0.000 0.000 0.231 146 D C -0.297 176.126 176.300 0.204 0.000 1.160 146 D CA 1.428 55.487 54.000 0.099 0.000 0.697 146 D CB -0.867 39.974 40.800 0.068 0.000 1.070 146 D HN 0.835 nan 8.370 nan 0.000 0.426 147 W N -0.365 120.917 121.300 -0.031 0.000 4.973 147 W HA -0.280 4.380 4.660 -0.000 0.000 0.350 147 W C 0.902 177.402 176.519 -0.031 0.000 1.280 147 W CA 0.989 58.313 57.345 -0.035 0.000 0.854 147 W CB -2.159 27.279 29.460 -0.036 0.000 2.367 147 W HN 0.204 nan 8.180 nan 0.000 1.511 148 S N 1.108 116.862 115.700 0.091 0.000 3.517 148 S HA 0.419 4.889 4.470 -0.000 0.000 0.284 148 S C -0.223 174.389 174.600 0.020 0.000 1.260 148 S CA -0.284 57.951 58.200 0.058 0.000 0.975 148 S CB -0.387 62.830 63.200 0.027 0.000 1.540 148 S HN 0.158 nan 8.310 nan 0.000 0.506 149 I N 4.258 124.860 120.570 0.053 0.000 2.465 149 I HA 0.469 4.639 4.170 -0.000 0.000 0.291 149 I C -0.259 175.881 176.117 0.038 0.000 1.014 149 I CA -0.228 61.082 61.300 0.018 0.000 1.093 149 I CB 1.920 39.934 38.000 0.024 0.000 1.267 149 I HN 0.491 nan 8.210 nan 0.000 0.431 150 Q N 4.167 123.977 119.800 0.017 0.000 2.333 150 Q HA 0.298 4.638 4.340 -0.000 0.000 0.266 150 Q C 0.682 176.718 176.000 0.060 0.000 1.053 150 Q CA -0.631 55.206 55.803 0.057 0.000 0.890 150 Q CB 0.990 29.764 28.738 0.060 0.000 1.337 150 Q HN 0.630 nan 8.270 nan 0.000 0.474 151 F N 1.115 121.046 119.950 -0.031 0.000 2.063 151 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 151 F C 1.923 177.667 175.800 -0.093 0.000 1.109 151 F CA 1.986 59.956 58.000 -0.050 0.000 1.212 151 F CB -0.323 38.659 39.000 -0.031 0.000 0.973 151 F HN 0.325 nan 8.300 nan 0.000 0.480 152 V N 0.674 120.587 119.914 -0.002 0.000 2.490 152 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 152 V C 2.062 178.024 176.094 -0.220 0.000 1.061 152 V CA 2.356 64.579 62.300 -0.129 0.000 1.064 152 V CB -0.629 31.215 31.823 0.036 0.000 0.670 152 V HN 0.407 nan 8.190 nan 0.000 0.461 153 D N -0.391 119.912 120.400 -0.160 0.000 2.097 153 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 153 D C 2.193 178.352 176.300 -0.234 0.000 0.984 153 D CA 2.046 55.944 54.000 -0.169 0.000 0.826 153 D CB -0.385 40.343 40.800 -0.119 0.000 0.973 153 D HN 0.496 nan 8.370 nan 0.000 0.460 154 T N 1.156 115.553 114.554 -0.261 0.000 2.674 154 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 154 T C 2.398 176.881 174.700 -0.362 0.000 1.039 154 T CA 0.952 62.885 62.100 -0.278 0.000 1.150 154 T CB -0.727 67.998 68.868 -0.238 0.000 0.864 154 T HN -0.046 nan 8.240 nan 0.000 0.427 155 V N 2.241 121.818 119.914 -0.561 0.000 2.252 155 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 155 V C 3.070 178.866 176.094 -0.496 0.000 1.056 155 V CA 1.851 63.720 62.300 -0.717 0.000 1.022 155 V CB -1.440 29.677 31.823 -1.176 0.000 0.641 155 V HN 0.609 nan 8.190 nan 0.000 0.445 156 A N -0.272 122.317 122.820 -0.384 0.000 1.940 156 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 156 A C 1.830 179.302 177.584 -0.188 0.000 1.176 156 A CA 1.982 53.875 52.037 -0.241 0.000 0.631 156 A CB -0.595 18.292 19.000 -0.188 0.000 0.814 156 A HN 0.541 nan 8.150 nan 0.000 0.446 157 D N -0.440 119.838 120.400 -0.205 0.000 2.504 157 D HA 0.026 4.666 4.640 -0.000 0.000 0.243 157 D C 0.338 176.557 176.300 -0.136 0.000 1.203 157 D CA 0.038 53.936 54.000 -0.169 0.000 0.847 157 D CB -1.101 39.575 40.800 -0.207 0.000 0.973 157 D HN 0.313 nan 8.370 nan 0.000 0.490 158 N N 0.831 119.456 118.700 -0.124 0.000 2.727 158 N HA -0.311 4.429 4.740 -0.000 0.000 0.249 158 N C 0.112 175.577 175.510 -0.075 0.000 1.048 158 N CA 1.007 54.016 53.050 -0.068 0.000 0.714 158 N CB -1.513 36.991 38.487 0.028 0.000 0.959 158 N HN 0.314 nan 8.380 nan 0.000 0.544 159 A N -0.717 122.008 122.820 -0.160 0.000 2.783 159 A HA -0.176 4.144 4.320 -0.000 0.000 0.292 159 A C 1.177 178.728 177.584 -0.055 0.000 1.495 159 A CA 1.808 53.768 52.037 -0.129 0.000 0.787 159 A CB -2.109 16.852 19.000 -0.065 0.000 1.017 159 A HN 1.765 nan 8.150 nan 0.000 0.516 160 S N -3.544 112.100 115.700 -0.093 0.000 3.614 160 S HA -0.256 4.214 4.470 -0.000 0.000 0.360 160 S C 0.612 175.226 174.600 0.023 0.000 1.023 160 S CA 0.628 58.778 58.200 -0.083 0.000 1.114 160 S CB -2.697 60.454 63.200 -0.081 0.000 0.907 160 S HN 1.557 nan 8.310 nan 0.000 0.470 161 C N 0.741 120.063 119.300 0.036 0.000 2.652 161 C HA 0.555 5.015 4.460 -0.000 0.000 0.412 161 C C 1.891 176.942 174.990 0.102 0.000 1.294 161 C CA 0.428 59.503 59.018 0.096 0.000 2.127 161 C CB 0.516 28.330 27.740 0.122 0.000 2.691 161 C HN 0.836 nan 8.230 nan 0.000 0.615 162 G N 1.397 110.282 108.800 0.142 0.000 2.474 162 G HA2 0.559 4.519 3.960 -0.000 0.000 0.205 162 G HA3 0.559 4.519 3.960 -0.000 0.000 0.205 162 G C -0.033 174.982 174.900 0.192 0.000 1.934 162 G CA 0.759 45.942 45.100 0.139 0.000 0.713 162 G HN 1.031 nan 8.290 nan 0.000 0.773 163 V N -2.054 117.990 119.914 0.218 0.000 3.167 163 V HA 0.905 5.025 4.120 -0.000 0.000 0.310 163 V C -1.071 175.211 176.094 0.313 0.000 1.207 163 V CA -1.302 61.154 62.300 0.261 0.000 1.059 163 V CB 1.356 33.355 31.823 0.292 0.000 1.079 163 V HN 1.126 nan 8.190 nan 0.000 0.446 164 Y N 0.257 120.668 120.300 0.184 0.000 2.588 164 Y HA 0.908 5.458 4.550 -0.000 0.000 0.343 164 Y C -0.927 175.064 175.900 0.152 0.000 1.065 164 Y CA -1.150 57.029 58.100 0.131 0.000 1.038 164 Y CB 1.728 40.245 38.460 0.095 0.000 1.297 164 Y HN 1.023 nan 8.280 nan 0.000 0.467 165 V N 3.221 123.257 119.914 0.203 0.000 2.709 165 V HA 0.726 4.846 4.120 -0.000 0.000 0.308 165 V C -1.536 174.649 176.094 0.150 0.000 1.062 165 V CA -0.951 61.414 62.300 0.109 0.000 0.901 165 V CB 1.553 33.404 31.823 0.048 0.000 1.003 165 V HN 0.857 nan 8.190 nan 0.000 0.425 166 I N 5.807 126.441 120.570 0.107 0.000 2.441 166 I HA 0.790 4.960 4.170 -0.000 0.000 0.295 166 I C 0.892 177.028 176.117 0.032 0.000 0.994 166 I CA 0.300 61.656 61.300 0.095 0.000 1.144 166 I CB 1.930 39.997 38.000 0.112 0.000 1.314 166 I HN 0.893 nan 8.210 nan 0.000 0.445 167 G N 3.096 111.906 108.800 0.016 0.000 3.099 167 G HA2 0.871 4.831 3.960 -0.000 0.000 0.151 167 G HA3 0.871 4.831 3.960 -0.000 0.000 0.151 167 G C -0.473 174.408 174.900 -0.032 0.000 1.265 167 G CA -0.368 44.725 45.100 -0.012 0.000 0.981 167 G HN 0.841 nan 8.290 nan 0.000 0.601 168 G N -1.565 107.215 108.800 -0.034 0.000 2.506 168 G HA2 0.591 4.550 3.960 -0.000 0.000 0.292 168 G HA3 0.591 4.550 3.960 -0.000 0.000 0.292 168 G C -3.372 171.515 174.900 -0.022 0.000 1.425 168 G CA -0.700 44.375 45.100 -0.042 0.000 0.788 168 G HN 0.511 nan 8.290 nan 0.000 0.490 169 P HA 0.479 nan 4.420 nan 0.000 0.274 169 P C -0.083 177.197 177.300 -0.033 0.000 1.237 169 P CA -0.136 62.948 63.100 -0.026 0.000 0.793 169 P CB 0.972 32.675 31.700 0.005 0.000 0.977 170 A N 2.370 125.121 122.820 -0.115 0.000 2.450 170 A HA 0.279 4.599 4.320 -0.000 0.000 0.255 170 A C -0.009 177.647 177.584 0.121 0.000 1.096 170 A CA -0.031 51.914 52.037 -0.152 0.000 0.778 170 A CB -0.287 18.296 19.000 -0.694 0.000 1.031 170 A HN 0.431 nan 8.150 nan 0.000 0.494 171 Q N 1.710 121.698 119.800 0.312 0.000 2.345 171 Q HA 0.400 4.740 4.340 -0.000 0.000 0.268 171 Q C -0.618 175.631 176.000 0.415 0.000 1.054 171 Q CA -0.915 55.085 55.803 0.329 0.000 0.835 171 Q CB 1.877 30.727 28.738 0.187 0.000 1.339 171 Q HN 0.710 nan 8.270 nan 0.000 0.447 172 R N 1.799 122.442 120.500 0.237 0.000 2.490 172 R HA 0.220 4.560 4.340 -0.000 0.000 0.278 172 R C -1.501 174.841 176.300 0.069 0.000 1.069 172 R CA -1.708 54.417 56.100 0.042 0.000 1.080 172 R CB 0.096 30.364 30.300 -0.053 0.000 1.030 172 R HN 0.408 nan 8.270 nan 0.000 0.491 173 P HA -0.066 nan 4.420 nan 0.000 0.219 173 P C 0.080 177.435 177.300 0.092 0.000 1.150 173 P CA 0.753 63.920 63.100 0.112 0.000 0.814 173 P CB 0.132 31.921 31.700 0.149 0.000 0.787 174 A N 0.339 123.175 122.820 0.025 0.000 2.537 174 A HA 0.385 4.705 4.320 -0.000 0.000 0.260 174 A C 1.581 179.172 177.584 0.012 0.000 1.082 174 A CA 0.744 52.774 52.037 -0.011 0.000 0.765 174 A CB -1.402 17.580 19.000 -0.031 0.000 1.019 174 A HN 0.408 nan 8.150 nan 0.000 0.507 175 G N 1.609 110.412 108.800 0.006 0.000 2.225 175 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.254 175 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.254 175 G C 0.275 175.210 174.900 0.057 0.000 0.988 175 G CA 0.213 45.327 45.100 0.024 0.000 0.625 175 G HN 0.779 nan 8.290 nan 0.000 0.527 176 L N 1.472 122.746 121.223 0.085 0.000 2.410 176 L HA 0.290 4.630 4.340 -0.000 0.000 0.273 176 L C 0.117 177.062 176.870 0.125 0.000 1.152 176 L CA -0.226 54.677 54.840 0.105 0.000 0.855 176 L CB 0.800 42.933 42.059 0.123 0.000 1.129 176 L HN 0.179 nan 8.230 nan 0.000 0.463 177 D N 4.046 124.505 120.400 0.098 0.000 2.393 177 D HA 0.167 4.807 4.640 -0.000 0.000 0.232 177 D C 0.664 177.010 176.300 0.077 0.000 1.192 177 D CA 0.020 54.080 54.000 0.100 0.000 0.882 177 D CB 0.867 41.711 40.800 0.072 0.000 1.038 177 D HN 0.357 nan 8.370 nan 0.000 0.499 178 L N 3.312 124.591 121.223 0.093 0.000 2.477 178 L HA 0.142 4.482 4.340 -0.000 0.000 0.220 178 L C 2.262 178.985 176.870 -0.245 0.000 1.106 178 L CA 0.152 54.970 54.840 -0.036 0.000 0.851 178 L CB 0.096 42.165 42.059 0.017 0.000 0.994 178 L HN 0.332 nan 8.230 nan 0.000 0.462 179 K N 0.815 121.128 120.400 -0.145 0.000 2.067 179 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 179 K C 0.671 177.234 176.600 -0.061 0.000 1.048 179 K CA 1.033 57.227 56.287 -0.156 0.000 0.954 179 K CB 0.230 32.781 32.500 0.084 0.000 0.737 179 K HN 0.198 nan 8.250 nan 0.000 0.444 180 N N 0.605 119.301 118.700 -0.007 0.000 2.451 180 N HA 0.084 4.824 4.740 -0.000 0.000 0.264 180 N C -1.091 174.423 175.510 0.008 0.000 1.167 180 N CA -0.422 52.631 53.050 0.005 0.000 0.898 180 N CB 0.406 38.906 38.487 0.022 0.000 1.176 180 N HN 0.254 nan 8.380 nan 0.000 0.507 181 C N 0.127 119.425 119.300 -0.003 0.000 2.289 181 C HA 0.761 5.221 4.460 -0.000 0.000 0.340 181 C C 1.170 176.171 174.990 0.018 0.000 1.152 181 C CA -1.844 57.182 59.018 0.013 0.000 1.650 181 C CB -1.381 26.367 27.740 0.013 0.000 2.203 181 C HN 0.355 nan 8.230 nan 0.000 0.511 182 A N 6.461 129.297 122.820 0.027 0.000 2.462 182 A HA 0.550 4.870 4.320 -0.000 0.000 0.243 182 A C 0.100 177.713 177.584 0.048 0.000 1.076 182 A CA 0.051 52.107 52.037 0.032 0.000 0.773 182 A CB 0.259 19.276 19.000 0.028 0.000 1.010 182 A HN 1.019 nan 8.150 nan 0.000 0.493 183 M N 2.664 122.295 119.600 0.052 0.000 2.321 183 M HA 0.408 4.888 4.480 -0.000 0.000 0.315 183 M C -1.418 174.927 176.300 0.075 0.000 1.052 183 M CA -0.368 54.975 55.300 0.072 0.000 0.936 183 M CB 1.570 34.210 32.600 0.066 0.000 1.639 183 M HN 0.652 nan 8.290 nan 0.000 0.433 184 K N 5.645 126.105 120.400 0.101 0.000 2.378 184 K HA 0.560 4.880 4.320 -0.000 0.000 0.252 184 K C -1.246 175.439 176.600 0.142 0.000 0.931 184 K CA -0.576 55.768 56.287 0.095 0.000 0.794 184 K CB 3.037 35.573 32.500 0.060 0.000 1.181 184 K HN 0.876 nan 8.250 nan 0.000 0.425 185 M N 1.875 121.552 119.600 0.129 0.000 2.321 185 M HA 0.255 4.735 4.480 -0.000 0.000 0.315 185 M C -0.814 175.582 176.300 0.160 0.000 1.052 185 M CA -0.347 55.054 55.300 0.168 0.000 0.936 185 M CB 2.003 34.704 32.600 0.169 0.000 1.639 185 M HN 0.746 nan 8.290 nan 0.000 0.433 186 T N 1.586 116.239 114.554 0.165 0.000 2.888 186 T HA 0.591 4.941 4.350 -0.000 0.000 0.284 186 T C -0.725 173.979 174.700 0.007 0.000 1.017 186 T CA -0.944 61.206 62.100 0.083 0.000 1.022 186 T CB 1.732 70.632 68.868 0.053 0.000 1.013 186 T HN 0.852 nan 8.240 nan 0.000 0.465 187 R N 2.219 122.635 120.500 -0.141 0.000 2.387 187 R HA 0.320 4.660 4.340 -0.000 0.000 0.314 187 R C -0.302 175.819 176.300 -0.299 0.000 0.958 187 R CA -0.462 55.339 56.100 -0.498 0.000 0.846 187 R CB 0.332 30.270 30.300 -0.603 0.000 1.147 187 R HN 0.816 nan 8.270 nan 0.000 0.447 188 N N 4.215 122.736 118.700 -0.298 0.000 2.707 188 N HA -0.289 4.451 4.740 -0.000 0.000 0.253 188 N C -0.753 174.698 175.510 -0.097 0.000 0.998 188 N CA 1.410 54.363 53.050 -0.162 0.000 0.751 188 N CB -0.881 37.517 38.487 -0.148 0.000 0.920 188 N HN 0.959 nan 8.380 nan 0.000 0.539 189 N N -1.774 116.882 118.700 -0.074 0.000 2.948 189 N HA -0.187 4.553 4.740 -0.000 0.000 0.239 189 N C -0.602 174.891 175.510 -0.029 0.000 0.954 189 N CA 1.641 54.670 53.050 -0.034 0.000 0.941 189 N CB -0.582 37.889 38.487 -0.027 0.000 1.101 189 N HN 0.865 nan 8.380 nan 0.000 0.579 190 E N -0.006 120.170 120.200 -0.040 0.000 2.248 190 E HA 0.404 4.754 4.350 -0.000 0.000 0.267 190 E C -0.601 175.995 176.600 -0.008 0.000 0.877 190 E CA -0.764 55.622 56.400 -0.024 0.000 0.759 190 E CB 2.130 31.813 29.700 -0.028 0.000 1.182 190 E HN 0.027 nan 8.360 nan 0.000 0.418 191 E N 1.965 122.168 120.200 0.006 0.000 2.480 191 E HA 0.011 4.361 4.350 -0.000 0.000 0.258 191 E C 0.457 177.076 176.600 0.031 0.000 0.984 191 E CA 0.284 56.700 56.400 0.026 0.000 0.930 191 E CB 1.121 30.832 29.700 0.019 0.000 0.936 191 E HN 0.566 nan 8.360 nan 0.000 0.466 192 V N 0.393 120.342 119.914 0.058 0.000 3.485 192 V HA 0.329 4.449 4.120 -0.000 0.000 0.280 192 V C 0.281 176.412 176.094 0.062 0.000 1.495 192 V CA -0.094 62.245 62.300 0.064 0.000 1.018 192 V CB 0.978 32.865 31.823 0.107 0.000 0.818 192 V HN 0.359 nan 8.190 nan 0.000 0.436 193 S N 0.203 115.943 115.700 0.067 0.000 2.547 193 S HA 0.777 5.247 4.470 -0.000 0.000 0.270 193 S C -0.817 173.817 174.600 0.057 0.000 1.150 193 S CA 0.434 58.666 58.200 0.053 0.000 0.850 193 S CB 1.994 65.225 63.200 0.051 0.000 1.118 193 S HN 1.499 nan 8.310 nan 0.000 0.461 194 S N 1.661 117.391 115.700 0.049 0.000 2.615 194 S HA 1.003 5.473 4.470 -0.000 0.000 0.269 194 S C -0.051 174.582 174.600 0.055 0.000 1.161 194 S CA -0.154 58.077 58.200 0.052 0.000 0.817 194 S CB 0.974 64.199 63.200 0.042 0.000 1.131 194 S HN 1.861 nan 8.310 nan 0.000 0.467 195 G N 0.311 109.143 108.800 0.053 0.000 2.356 195 G HA2 0.679 4.639 3.960 -0.000 0.000 0.281 195 G HA3 0.679 4.639 3.960 -0.000 0.000 0.281 195 G C -1.996 172.924 174.900 0.034 0.000 1.246 195 G CA -0.455 44.675 45.100 0.051 0.000 0.889 195 G HN 1.223 nan 8.290 nan 0.000 0.486 196 R N -1.647 118.863 120.500 0.018 0.000 2.716 196 R HA 0.590 4.930 4.340 -0.000 0.000 0.271 196 R C 1.037 177.322 176.300 -0.025 0.000 1.028 196 R CA -0.258 55.842 56.100 0.000 0.000 0.883 196 R CB 0.996 31.294 30.300 -0.004 0.000 1.250 196 R HN 1.266 nan 8.270 nan 0.000 0.465 197 G N 0.474 109.248 108.800 -0.042 0.000 2.475 197 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.220 197 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.220 197 G C 1.249 176.093 174.900 -0.093 0.000 1.125 197 G CA 1.298 46.347 45.100 -0.085 0.000 0.755 197 G HN 0.721 nan 8.290 nan 0.000 0.565 198 S N 0.502 116.159 115.700 -0.070 0.000 2.474 198 S HA -0.011 4.459 4.470 -0.000 0.000 0.235 198 S C 1.772 176.315 174.600 -0.095 0.000 0.997 198 S CA 1.239 59.407 58.200 -0.054 0.000 0.949 198 S CB -0.168 63.016 63.200 -0.028 0.000 0.766 198 S HN 0.607 nan 8.310 nan 0.000 0.517 199 E N 0.019 120.130 120.200 -0.148 0.000 2.418 199 E HA 0.008 4.357 4.350 -0.000 0.000 0.197 199 E C 0.328 176.666 176.600 -0.437 0.000 1.026 199 E CA 0.297 56.497 56.400 -0.333 0.000 0.862 199 E CB -0.103 29.361 29.700 -0.393 0.000 0.799 199 E HN 0.531 nan 8.360 nan 0.000 0.518 200 C N 2.144 121.325 119.300 -0.200 0.000 2.203 200 C HA 0.252 4.712 4.460 -0.000 0.000 0.413 200 C C 1.144 176.111 174.990 -0.039 0.000 1.054 200 C CA -0.321 58.637 59.018 -0.100 0.000 1.496 200 C CB -2.222 25.503 27.740 -0.024 0.000 1.573 200 C HN 0.500 nan 8.230 nan 0.000 0.498 201 L N 3.765 124.951 121.223 -0.062 0.000 3.737 201 L HA -0.287 4.053 4.340 -0.000 0.000 0.418 201 L C 1.511 178.391 176.870 0.018 0.000 1.216 201 L CA 0.992 55.818 54.840 -0.024 0.000 0.915 201 L CB -1.560 40.496 42.059 -0.004 0.000 1.834 201 L HN 1.082 nan 8.230 nan 0.000 0.943 202 G N -1.278 107.521 108.800 -0.003 0.000 2.347 202 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.247 202 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.247 202 G C 0.116 175.089 174.900 0.123 0.000 1.037 202 G CA 0.589 45.711 45.100 0.036 0.000 0.622 202 G HN 0.784 nan 8.290 nan 0.000 0.521 203 H N -0.462 118.628 119.070 0.033 0.000 3.153 203 H HA 0.280 4.836 4.556 -0.000 0.000 0.323 203 H C -2.525 172.857 175.328 0.090 0.000 1.096 203 H CA -0.190 55.908 56.048 0.085 0.000 1.385 203 H CB 1.466 31.323 29.762 0.158 0.000 2.027 203 H HN -0.035 nan 8.280 nan 0.000 0.499 204 P HA -0.090 nan 4.420 nan 0.000 0.217 204 P C 1.715 179.120 177.300 0.175 0.000 1.148 204 P CA 1.095 64.252 63.100 0.095 0.000 0.828 204 P CB 0.318 32.013 31.700 -0.008 0.000 0.783 205 L N -1.536 119.892 121.223 0.340 0.000 2.376 205 L HA -0.079 4.261 4.340 -0.000 0.000 0.219 205 L C 1.872 178.799 176.870 0.095 0.000 1.133 205 L CA 0.844 55.688 54.840 0.006 0.000 0.816 205 L CB -0.796 40.932 42.059 -0.552 0.000 0.933 205 L HN 0.037 nan 8.230 nan 0.000 0.449 206 N N 0.860 119.736 118.700 0.294 0.000 2.142 206 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 206 N C 1.990 177.627 175.510 0.211 0.000 1.023 206 N CA 1.454 54.660 53.050 0.260 0.000 0.852 206 N CB -0.139 38.481 38.487 0.223 0.000 0.998 206 N HN 0.281 nan 8.380 nan 0.000 0.424 207 A N 1.064 123.985 122.820 0.169 0.000 1.902 207 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 207 A C 2.360 180.076 177.584 0.221 0.000 1.181 207 A CA 1.945 54.086 52.037 0.173 0.000 0.623 207 A CB -0.828 18.236 19.000 0.107 0.000 0.818 207 A HN 0.309 nan 8.150 nan 0.000 0.443 208 A N -0.655 122.239 122.820 0.122 0.000 1.902 208 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 208 A C 2.241 179.859 177.584 0.057 0.000 1.181 208 A CA 1.761 53.835 52.037 0.061 0.000 0.623 208 A CB -0.880 18.103 19.000 -0.029 0.000 0.818 208 A HN 0.368 nan 8.150 nan 0.000 0.443 209 V N -1.999 117.958 119.914 0.073 0.000 2.295 209 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 209 V C 2.184 178.342 176.094 0.107 0.000 1.049 209 V CA 1.923 64.262 62.300 0.065 0.000 1.024 209 V CB -0.985 30.901 31.823 0.105 0.000 0.648 209 V HN 0.877 nan 8.190 nan 0.000 0.447 210 W N 0.452 121.763 121.300 0.018 0.000 2.318 210 W HA -0.272 4.388 4.660 -0.000 0.000 0.313 210 W C 2.196 178.716 176.519 0.002 0.000 1.221 210 W CA 2.139 59.499 57.345 0.026 0.000 1.266 210 W CB -0.341 29.152 29.460 0.056 0.000 1.150 210 W HN 0.231 nan 8.180 nan 0.000 0.496 211 L N 1.654 122.990 121.223 0.189 0.000 1.994 211 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 211 L C 2.574 179.280 176.870 -0.273 0.000 1.071 211 L CA 2.918 57.705 54.840 -0.088 0.000 0.745 211 L CB -1.552 40.578 42.059 0.118 0.000 0.892 211 L HN 0.078 nan 8.230 nan 0.000 0.431 212 A N -0.327 122.400 122.820 -0.155 0.000 1.917 212 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 212 A C 2.432 179.887 177.584 -0.214 0.000 1.182 212 A CA 2.207 54.145 52.037 -0.165 0.000 0.633 212 A CB -0.629 18.309 19.000 -0.105 0.000 0.819 212 A HN 0.545 nan 8.150 nan 0.000 0.448 213 R N -0.849 119.508 120.500 -0.239 0.000 2.062 213 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 213 R C 2.329 178.425 176.300 -0.340 0.000 1.136 213 R CA 1.299 57.248 56.100 -0.251 0.000 0.948 213 R CB -0.287 29.877 30.300 -0.227 0.000 0.845 213 R HN 0.324 nan 8.270 nan 0.000 0.430 214 K N 0.376 120.451 120.400 -0.543 0.000 2.020 214 K HA -0.148 4.172 4.320 -0.000 0.000 0.212 214 K C 2.066 178.405 176.600 -0.435 0.000 1.050 214 K CA 1.497 57.438 56.287 -0.575 0.000 0.929 214 K CB -0.164 31.800 32.500 -0.893 0.000 0.714 214 K HN 0.128 nan 8.250 nan 0.000 0.443 215 M N 0.072 119.397 119.600 -0.459 0.000 2.108 215 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 215 M C 2.334 178.486 176.300 -0.247 0.000 1.066 215 M CA 1.518 56.590 55.300 -0.381 0.000 1.107 215 M CB -1.305 31.078 32.600 -0.361 0.000 1.356 215 M HN 0.119 nan 8.290 nan 0.000 0.406 216 A N 0.216 122.907 122.820 -0.216 0.000 1.902 216 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 216 A C 2.407 179.907 177.584 -0.140 0.000 1.181 216 A CA 2.316 54.261 52.037 -0.154 0.000 0.623 216 A CB -0.877 18.042 19.000 -0.134 0.000 0.818 216 A HN 0.608 nan 8.150 nan 0.000 0.443 217 S N -1.125 114.478 115.700 -0.163 0.000 2.461 217 S HA 0.026 4.496 4.470 -0.000 0.000 0.228 217 S C 1.394 175.919 174.600 -0.126 0.000 1.005 217 S CA 0.964 59.084 58.200 -0.133 0.000 0.942 217 S CB -0.268 62.849 63.200 -0.139 0.000 0.776 217 S HN 0.176 nan 8.310 nan 0.000 0.514 218 L N 1.739 122.870 121.223 -0.153 0.000 2.599 218 L HA 0.374 4.714 4.340 -0.000 0.000 0.230 218 L C 1.902 178.710 176.870 -0.103 0.000 1.141 218 L CA 0.789 55.550 54.840 -0.132 0.000 0.877 218 L CB -1.157 40.808 42.059 -0.156 0.000 1.009 218 L HN 0.620 nan 8.230 nan 0.000 0.447 219 G N -0.082 108.660 108.800 -0.097 0.000 2.143 219 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.248 219 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.248 219 G C 0.368 175.229 174.900 -0.065 0.000 0.991 219 G CA 0.314 45.371 45.100 -0.071 0.000 0.689 219 G HN 0.504 nan 8.290 nan 0.000 0.522 220 E N 0.616 120.762 120.200 -0.090 0.000 3.406 220 E HA 0.286 4.636 4.350 -0.000 0.000 0.210 220 E C -2.721 173.811 176.600 -0.113 0.000 1.167 220 E CA -1.959 54.392 56.400 -0.081 0.000 1.132 220 E CB 1.282 30.942 29.700 -0.066 0.000 1.309 220 E HN 0.290 nan 8.360 nan 0.000 0.424 221 P HA -0.053 nan 4.420 nan 0.000 0.267 221 P C 0.050 177.289 177.300 -0.102 0.000 1.200 221 P CA 0.026 63.062 63.100 -0.108 0.000 0.772 221 P CB 0.677 32.329 31.700 -0.081 0.000 0.855 222 L N 2.956 124.110 121.223 -0.115 0.000 2.490 222 L HA 0.071 4.411 4.340 -0.000 0.000 0.274 222 L C 1.406 178.236 176.870 -0.067 0.000 1.201 222 L CA 0.374 55.156 54.840 -0.097 0.000 0.869 222 L CB -0.122 41.877 42.059 -0.101 0.000 1.123 222 L HN 0.304 nan 8.230 nan 0.000 0.484 223 R N 1.129 121.597 120.500 -0.053 0.000 2.536 223 R HA 0.259 4.599 4.340 -0.000 0.000 0.279 223 R C 0.037 176.321 176.300 -0.026 0.000 1.001 223 R CA -0.731 55.348 56.100 -0.035 0.000 1.027 223 R CB 1.421 31.706 30.300 -0.026 0.000 1.096 223 R HN 0.591 nan 8.270 nan 0.000 0.502 224 T N -0.395 114.147 114.554 -0.019 0.000 2.933 224 T HA 0.119 4.469 4.350 -0.000 0.000 0.306 224 T C 1.267 175.969 174.700 0.003 0.000 1.045 224 T CA 1.419 63.513 62.100 -0.010 0.000 1.143 224 T CB 0.182 69.045 68.868 -0.009 0.000 1.003 224 T HN 0.802 nan 8.240 nan 0.000 0.540 225 G N 3.799 112.609 108.800 0.016 0.000 2.217 225 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.246 225 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.246 225 G C -0.029 174.891 174.900 0.034 0.000 0.990 225 G CA 0.127 45.250 45.100 0.037 0.000 0.627 225 G HN 0.841 nan 8.290 nan 0.000 0.522 226 D N 0.277 120.683 120.400 0.010 0.000 2.449 226 D HA 0.402 5.042 4.640 -0.000 0.000 0.236 226 D C 0.595 176.897 176.300 0.003 0.000 1.149 226 D CA 0.172 54.169 54.000 -0.005 0.000 0.878 226 D CB 1.139 41.920 40.800 -0.032 0.000 1.198 226 D HN 0.453 nan 8.370 nan 0.000 0.446 227 I N 1.976 122.540 120.570 -0.011 0.000 2.392 227 I HA 0.351 4.521 4.170 -0.000 0.000 0.295 227 I C -0.733 175.347 176.117 -0.061 0.000 0.985 227 I CA -0.613 60.675 61.300 -0.021 0.000 1.221 227 I CB 0.726 38.714 38.000 -0.019 0.000 1.366 227 I HN 0.203 nan 8.210 nan 0.000 0.467 228 I N 8.007 128.548 120.570 -0.048 0.000 2.418 228 I HA 0.294 4.464 4.170 -0.000 0.000 0.287 228 I C -0.814 175.275 176.117 -0.048 0.000 1.008 228 I CA -0.597 60.675 61.300 -0.045 0.000 1.104 228 I CB 1.636 39.625 38.000 -0.019 0.000 1.264 228 I HN 0.389 nan 8.210 nan 0.000 0.438 229 L N 6.040 127.223 121.223 -0.067 0.000 2.278 229 L HA 0.232 4.572 4.340 -0.000 0.000 0.287 229 L C 1.364 178.242 176.870 0.013 0.000 1.072 229 L CA -0.218 54.594 54.840 -0.047 0.000 0.819 229 L CB 1.172 43.176 42.059 -0.091 0.000 1.176 229 L HN 0.700 nan 8.230 nan 0.000 0.435 230 T N -1.159 113.410 114.554 0.026 0.000 3.129 230 T HA 0.361 4.711 4.350 -0.000 0.000 0.251 230 T C 0.783 175.517 174.700 0.058 0.000 1.117 230 T CA 0.197 62.326 62.100 0.048 0.000 1.034 230 T CB 0.160 69.052 68.868 0.041 0.000 0.968 230 T HN 0.875 nan 8.240 nan 0.000 0.526 231 G N 0.501 109.335 108.800 0.056 0.000 2.515 231 G HA2 0.398 4.357 3.960 -0.000 0.000 0.686 231 G HA3 0.398 4.357 3.960 -0.000 0.000 0.686 231 G C -0.392 174.561 174.900 0.088 0.000 1.274 231 G CA -0.681 44.463 45.100 0.072 0.000 0.874 231 G HN 0.869 nan 8.290 nan 0.000 0.631 232 A N -0.044 122.843 122.820 0.113 0.000 2.488 232 A HA 0.602 4.922 4.320 -0.000 0.000 0.249 232 A C 1.542 179.274 177.584 0.247 0.000 1.083 232 A CA 0.484 52.592 52.037 0.118 0.000 0.768 232 A CB 0.235 19.237 19.000 0.003 0.000 1.017 232 A HN 1.290 nan 8.150 nan 0.000 0.496 233 L N 2.236 123.549 121.223 0.151 0.000 2.341 233 L HA 0.237 4.577 4.340 -0.000 0.000 0.214 233 L C 1.331 178.304 176.870 0.171 0.000 1.115 233 L CA 0.900 55.818 54.840 0.130 0.000 0.820 233 L CB -0.139 41.962 42.059 0.070 0.000 0.944 233 L HN 0.837 nan 8.230 nan 0.000 0.452 234 G N -1.500 107.396 108.800 0.160 0.000 2.649 234 G HA2 0.478 4.438 3.960 -0.000 0.000 0.290 234 G HA3 0.478 4.438 3.960 -0.000 0.000 0.290 234 G C -2.998 171.901 174.900 -0.001 0.000 1.426 234 G CA -0.840 44.337 45.100 0.129 0.000 0.794 234 G HN -0.350 nan 8.290 nan 0.000 0.483 235 P HA 0.232 nan 4.420 nan 0.000 0.268 235 P C 0.550 177.781 177.300 -0.114 0.000 1.205 235 P CA -0.168 62.858 63.100 -0.123 0.000 0.771 235 P CB 0.535 32.188 31.700 -0.079 0.000 0.858 236 M N 2.407 121.907 119.600 -0.167 0.000 2.226 236 M HA 0.465 4.945 4.480 -0.000 0.000 0.324 236 M C -0.217 175.979 176.300 -0.173 0.000 1.112 236 M CA -0.470 54.722 55.300 -0.178 0.000 1.176 236 M CB 0.648 33.105 32.600 -0.239 0.000 1.430 236 M HN 0.161 nan 8.290 nan 0.000 0.462 237 V N 0.230 120.042 119.914 -0.170 0.000 2.962 237 V HA 0.920 5.040 4.120 -0.000 0.000 0.313 237 V C -0.388 175.611 176.094 -0.157 0.000 1.099 237 V CA -0.660 61.570 62.300 -0.117 0.000 0.971 237 V CB 1.538 33.374 31.823 0.021 0.000 1.028 237 V HN 1.210 nan 8.190 nan 0.000 0.430 238 A N 3.597 126.356 122.820 -0.102 0.000 2.440 238 A HA 0.648 4.968 4.320 -0.000 0.000 0.251 238 A C -0.049 177.532 177.584 -0.004 0.000 1.089 238 A CA -0.225 51.754 52.037 -0.097 0.000 0.779 238 A CB 0.427 19.385 19.000 -0.069 0.000 1.022 238 A HN 1.438 nan 8.150 nan 0.000 0.492 239 V N 3.811 123.680 119.914 -0.075 0.000 2.439 239 V HA 0.216 4.336 4.120 -0.000 0.000 0.282 239 V C 0.136 176.286 176.094 0.092 0.000 1.039 239 V CA -0.358 61.900 62.300 -0.069 0.000 0.913 239 V CB 0.903 32.413 31.823 -0.520 0.000 0.983 239 V HN 1.012 nan 8.190 nan 0.000 0.460 240 N N 2.120 120.858 118.700 0.063 0.000 2.404 240 N HA 0.719 5.459 4.740 -0.000 0.000 0.297 240 N C -0.212 175.090 175.510 -0.345 0.000 1.163 240 N CA -0.698 52.303 53.050 -0.082 0.000 0.864 240 N CB 1.346 39.773 38.487 -0.101 0.000 1.247 240 N HN 0.842 nan 8.380 nan 0.000 0.510 241 A N 0.366 122.597 122.820 -0.981 0.000 2.584 241 A HA 0.355 4.675 4.320 -0.000 0.000 0.239 241 A C 1.508 178.925 177.584 -0.278 0.000 1.043 241 A CA 0.940 52.455 52.037 -0.870 0.000 0.756 241 A CB -1.129 17.346 19.000 -0.876 0.000 0.963 241 A HN 1.040 nan 8.150 nan 0.000 0.511 242 G N 1.993 110.749 108.800 -0.073 0.000 2.205 242 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.261 242 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.261 242 G C 0.047 174.966 174.900 0.031 0.000 0.980 242 G CA 0.441 45.537 45.100 -0.006 0.000 0.632 242 G HN 0.905 nan 8.290 nan 0.000 0.533 243 D N 0.365 120.800 120.400 0.058 0.000 2.488 243 D HA 0.343 4.983 4.640 -0.000 0.000 0.238 243 D C 0.803 177.169 176.300 0.110 0.000 1.138 243 D CA 0.304 54.306 54.000 0.005 0.000 0.873 243 D CB 0.570 41.374 40.800 0.007 0.000 1.183 243 D HN 0.458 nan 8.370 nan 0.000 0.458 244 R N 2.933 123.376 120.500 -0.094 0.000 2.310 244 R HA 0.314 4.654 4.340 -0.000 0.000 0.324 244 R C -1.158 175.042 176.300 -0.167 0.000 0.955 244 R CA -0.544 55.545 56.100 -0.019 0.000 0.830 244 R CB 0.321 30.608 30.300 -0.022 0.000 1.154 244 R HN 0.200 nan 8.270 nan 0.000 0.458 245 F N 2.019 122.045 119.950 0.126 0.000 2.450 245 F HA 0.357 4.884 4.527 -0.000 0.000 0.332 245 F C 0.215 176.053 175.800 0.065 0.000 1.093 245 F CA -0.450 57.614 58.000 0.106 0.000 1.003 245 F CB 1.935 41.028 39.000 0.156 0.000 1.151 245 F HN 0.491 nan 8.300 nan 0.000 0.474 246 E N 1.890 122.232 120.200 0.238 0.000 2.291 246 E HA 0.724 5.074 4.350 -0.000 0.000 0.276 246 E C -1.873 174.818 176.600 0.151 0.000 0.896 246 E CA -0.740 55.742 56.400 0.137 0.000 0.774 246 E CB 1.626 31.382 29.700 0.095 0.000 1.227 246 E HN 0.713 nan 8.360 nan 0.000 0.413 247 A N 4.516 127.374 122.820 0.063 0.000 2.350 247 A HA 0.584 4.904 4.320 -0.000 0.000 0.324 247 A C -1.251 176.305 177.584 -0.046 0.000 1.118 247 A CA -0.621 51.468 52.037 0.086 0.000 0.783 247 A CB 0.940 19.988 19.000 0.081 0.000 1.236 247 A HN 0.722 nan 8.150 nan 0.000 0.457 248 H N 1.710 120.812 119.070 0.054 0.000 2.505 248 H HA 0.459 5.015 4.556 -0.000 0.000 0.338 248 H C -1.208 174.143 175.328 0.040 0.000 1.057 248 H CA -0.195 55.878 56.048 0.043 0.000 1.202 248 H CB 1.645 31.429 29.762 0.036 0.000 1.466 248 H HN 0.496 nan 8.280 nan 0.000 0.499 249 I N 2.584 123.225 120.570 0.117 0.000 2.382 249 I HA 0.049 4.219 4.170 -0.000 0.000 0.285 249 I C 0.613 176.779 176.117 0.082 0.000 1.007 249 I CA -0.386 60.965 61.300 0.085 0.000 1.142 249 I CB 1.686 39.719 38.000 0.056 0.000 1.289 249 I HN 0.454 nan 8.210 nan 0.000 0.453 250 E N 5.152 125.398 120.200 0.076 0.000 2.480 250 E HA 0.062 4.412 4.350 -0.000 0.000 0.258 250 E C 1.191 177.825 176.600 0.057 0.000 0.984 250 E CA 1.130 57.569 56.400 0.065 0.000 0.930 250 E CB 0.475 30.204 29.700 0.050 0.000 0.936 250 E HN 0.952 nan 8.360 nan 0.000 0.466 251 G N 3.872 112.708 108.800 0.059 0.000 2.179 251 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 251 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 251 G C 0.706 175.642 174.900 0.061 0.000 0.977 251 G CA 0.563 45.698 45.100 0.057 0.000 0.641 251 G HN 0.605 nan 8.290 nan 0.000 0.533 252 I N -0.723 119.883 120.570 0.060 0.000 3.570 252 I HA 0.574 4.744 4.170 -0.000 0.000 0.270 252 I C 1.572 177.720 176.117 0.050 0.000 1.162 252 I CA 1.107 62.443 61.300 0.059 0.000 1.413 252 I CB 0.801 38.834 38.000 0.055 0.000 1.437 252 I HN 0.743 nan 8.210 nan 0.000 0.457 253 G N 0.261 109.088 108.800 0.044 0.000 2.373 253 G HA2 0.287 4.247 3.960 -0.000 0.000 0.250 253 G HA3 0.287 4.247 3.960 -0.000 0.000 0.250 253 G C -1.380 173.510 174.900 -0.017 0.000 1.304 253 G CA 0.080 45.194 45.100 0.022 0.000 0.948 253 G HN 0.380 nan 8.290 nan 0.000 0.474 254 S N -1.507 114.147 115.700 -0.075 0.000 2.556 254 S HA 0.841 5.311 4.470 -0.000 0.000 0.271 254 S C -0.962 173.564 174.600 -0.124 0.000 1.135 254 S CA -0.022 58.064 58.200 -0.191 0.000 0.858 254 S CB 1.766 64.683 63.200 -0.472 0.000 1.114 254 S HN 1.992 nan 8.310 nan 0.000 0.468 255 V N -0.342 119.505 119.914 -0.112 0.000 2.789 255 V HA 1.013 5.132 4.120 -0.000 0.000 0.311 255 V C -0.019 176.058 176.094 -0.028 0.000 1.073 255 V CA -0.654 61.620 62.300 -0.044 0.000 0.921 255 V CB 1.005 32.831 31.823 0.004 0.000 1.009 255 V HN 1.518 nan 8.190 nan 0.000 0.426 256 A N 2.122 124.938 122.820 -0.007 0.000 2.435 256 A HA 1.073 5.393 4.320 -0.000 0.000 0.304 256 A C -0.438 177.155 177.584 0.015 0.000 1.064 256 A CA -0.227 51.824 52.037 0.023 0.000 0.727 256 A CB 1.996 21.001 19.000 0.007 0.000 1.284 256 A HN 2.254 nan 8.150 nan 0.000 0.415 257 A N 0.703 123.549 122.820 0.043 0.000 2.520 257 A HA 0.844 5.164 4.320 -0.000 0.000 0.298 257 A C -0.543 177.024 177.584 -0.028 0.000 1.051 257 A CA -0.411 51.585 52.037 -0.068 0.000 0.690 257 A CB 1.390 20.294 19.000 -0.160 0.000 1.281 257 A HN 1.020 nan 8.150 nan 0.000 0.402 258 T N 1.366 115.823 114.554 -0.161 0.000 2.841 258 T HA 0.656 5.006 4.350 -0.000 0.000 0.283 258 T C -0.878 173.697 174.700 -0.209 0.000 1.000 258 T CA -0.061 62.009 62.100 -0.050 0.000 0.977 258 T CB 0.662 69.518 68.868 -0.019 0.000 0.979 258 T HN 0.345 nan 8.240 nan 0.000 0.446 259 F N 1.965 121.963 119.950 0.080 0.000 2.422 259 F HA 0.488 5.015 4.527 -0.000 0.000 0.333 259 F C 1.501 177.338 175.800 0.062 0.000 1.095 259 F CA -0.736 57.325 58.000 0.102 0.000 1.038 259 F CB 1.385 40.523 39.000 0.231 0.000 1.156 259 F HN 0.683 nan 8.300 nan 0.000 0.483 260 S N 1.415 117.248 115.700 0.221 0.000 2.562 260 S HA 0.468 4.938 4.470 -0.000 0.000 0.256 260 S C 0.121 174.784 174.600 0.106 0.000 1.248 260 S CA -0.671 57.609 58.200 0.132 0.000 0.988 260 S CB 0.446 63.716 63.200 0.118 0.000 1.035 260 S HN 0.535 nan 8.310 nan 0.000 0.548 261 S N 0.000 115.738 115.700 0.063 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.202 58.200 0.003 0.000 1.107 261 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517