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 3ju2_1_A DATA FIRST_RESID 2 DATA SEQUENCE QVEGLSINLA TIREQCGFAE AVDICLKHGI TAIAPWRDQV AAIGLGEAGR DATA SEQUENCE IVRANGLKLT GLCRGGFFPA PDASGREKAI DDNRRAVDEA AELGADCLVL DATA SEQUENCE VAGGLPGGSK NIDAARRMVV EGIAAVLPHA RAAGVPLAIE PLHPMYAADR DATA SEQUENCE ACVNTLGQAL DICETLGPGV GVAIDVYHVW WDPDLANQIA RAGKMKAILA DATA SEQUENCE HHICDWLVPT KDMLTDRGMM GDGVIDLKGI RRRIEAAGFH GAQEVEIFSA DATA SEQUENCE DNWWKRPADE VIATCVERYR NCCEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.016 176.000 0.027 0.000 1.003 2 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 2 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 3 V N 2.579 122.506 119.914 0.022 0.000 2.338 3 V HA 0.122 4.243 4.120 0.002 0.000 0.255 3 V C 0.126 176.223 176.094 0.005 0.000 1.082 3 V CA -0.240 62.081 62.300 0.036 0.000 0.951 3 V CB 0.334 32.162 31.823 0.009 0.000 1.102 3 V HN 0.497 nan 8.190 nan 0.000 0.489 4 E N 3.240 123.475 120.200 0.058 0.000 2.344 4 E HA 0.346 4.698 4.350 0.002 0.000 0.270 4 E C 1.276 177.923 176.600 0.078 0.000 1.021 4 E CA 0.888 57.316 56.400 0.047 0.000 0.887 4 E CB 1.311 31.045 29.700 0.058 0.000 0.997 4 E HN 0.933 nan 8.360 nan 0.000 0.429 5 G N 2.378 111.184 108.800 0.010 0.000 2.159 5 G HA2 -0.275 3.687 3.960 0.002 0.000 0.256 5 G HA3 -0.275 3.687 3.960 0.002 0.000 0.256 5 G C -0.181 174.602 174.900 -0.194 0.000 0.977 5 G CA 0.333 45.448 45.100 0.024 0.000 0.652 5 G HN 0.370 nan 8.290 nan 0.000 0.531 6 L N 1.289 122.261 121.223 -0.419 0.000 2.322 6 L HA 0.883 5.224 4.340 0.002 0.000 0.281 6 L C 0.036 176.732 176.870 -0.291 0.000 1.014 6 L CA -0.413 54.054 54.840 -0.621 0.000 0.815 6 L CB 2.019 43.528 42.059 -0.917 0.000 1.247 6 L HN 0.264 nan 8.230 nan 0.000 0.421 7 S N 4.927 120.494 115.700 -0.223 0.000 2.566 7 S HA 0.774 5.245 4.470 0.002 0.000 0.298 7 S C -1.056 173.462 174.600 -0.137 0.000 1.083 7 S CA -0.736 57.384 58.200 -0.133 0.000 0.978 7 S CB 1.025 64.185 63.200 -0.067 0.000 1.073 7 S HN 0.475 nan 8.310 nan 0.000 0.491 8 I N 4.632 125.141 120.570 -0.102 0.000 2.382 8 I HA 0.317 4.488 4.170 0.002 0.000 0.285 8 I C 0.073 176.168 176.117 -0.037 0.000 1.007 8 I CA -0.718 60.531 61.300 -0.086 0.000 1.142 8 I CB 1.193 39.141 38.000 -0.087 0.000 1.289 8 I HN 0.669 nan 8.210 nan 0.000 0.453 9 N N 6.657 125.340 118.700 -0.027 0.000 2.475 9 N HA 0.123 4.864 4.740 0.002 0.000 0.267 9 N C 0.815 176.421 175.510 0.159 0.000 1.169 9 N CA -0.051 53.045 53.050 0.077 0.000 0.947 9 N CB 1.275 39.793 38.487 0.052 0.000 1.061 9 N HN 0.559 nan 8.380 nan 0.000 0.466 10 L N 2.958 124.314 121.223 0.222 0.000 2.551 10 L HA -0.056 4.286 4.340 0.002 0.000 0.228 10 L C 2.201 179.130 176.870 0.099 0.000 1.153 10 L CA 0.399 55.324 54.840 0.141 0.000 0.851 10 L CB -0.412 41.730 42.059 0.138 0.000 0.959 10 L HN 0.589 nan 8.230 nan 0.000 0.451 11 A N 0.068 122.978 122.820 0.151 0.000 2.024 11 A HA -0.191 4.130 4.320 0.002 0.000 0.220 11 A C 2.346 180.151 177.584 0.370 0.000 1.164 11 A CA 2.145 54.219 52.037 0.063 0.000 0.643 11 A CB -0.694 18.434 19.000 0.214 0.000 0.806 11 A HN 0.356 nan 8.150 nan 0.000 0.451 12 T N 0.391 115.127 114.554 0.303 0.000 2.803 12 T HA -0.093 4.259 4.350 0.002 0.000 0.269 12 T C 1.228 176.138 174.700 0.350 0.000 1.052 12 T CA 1.578 63.851 62.100 0.289 0.000 1.136 12 T CB -0.459 68.452 68.868 0.071 0.000 0.864 12 T HN 0.776 nan 8.240 nan 0.000 0.467 13 I N -1.178 119.500 120.570 0.179 0.000 3.424 13 I HA 0.482 4.654 4.170 0.002 0.000 0.339 13 I C 1.541 177.607 176.117 -0.085 0.000 1.549 13 I CA -0.628 60.725 61.300 0.088 0.000 1.049 13 I CB 0.112 38.137 38.000 0.042 0.000 1.439 13 I HN -0.108 nan 8.210 nan 0.000 0.500 14 R N 1.656 122.010 120.500 -0.243 0.000 2.081 14 R HA -0.127 4.214 4.340 0.002 0.000 0.235 14 R C 1.654 177.654 176.300 -0.501 0.000 1.131 14 R CA 1.757 57.590 56.100 -0.445 0.000 0.960 14 R CB 0.142 30.016 30.300 -0.711 0.000 0.856 14 R HN 0.404 nan 8.270 nan 0.000 0.436 15 E N 0.494 120.286 120.200 -0.681 0.000 2.152 15 E HA -0.164 4.188 4.350 0.002 0.000 0.192 15 E C 2.012 178.479 176.600 -0.222 0.000 0.983 15 E CA 1.230 57.351 56.400 -0.466 0.000 0.818 15 E CB 0.029 29.473 29.700 -0.427 0.000 0.758 15 E HN 0.478 nan 8.360 nan 0.000 0.467 16 Q N -0.983 118.726 119.800 -0.151 0.000 2.163 16 Q HA 0.060 4.402 4.340 0.002 0.000 0.198 16 Q C 0.419 176.382 176.000 -0.062 0.000 0.954 16 Q CA 0.580 56.343 55.803 -0.067 0.000 0.851 16 Q CB 0.479 29.211 28.738 -0.011 0.000 0.928 16 Q HN 0.095 nan 8.270 nan 0.000 0.459 17 C N -0.648 118.606 119.300 -0.077 0.000 2.797 17 C HA 0.817 5.279 4.460 0.002 0.000 0.306 17 C C 0.696 175.658 174.990 -0.047 0.000 1.207 17 C CA -1.299 57.690 59.018 -0.049 0.000 1.507 17 C CB 1.218 28.936 27.740 -0.037 0.000 2.028 17 C HN 0.507 nan 8.230 nan 0.000 0.475 18 G N -0.069 108.724 108.800 -0.011 0.000 2.543 18 G HA2 0.461 4.423 3.960 0.002 0.000 0.290 18 G HA3 0.461 4.423 3.960 0.002 0.000 0.290 18 G C 0.387 175.338 174.900 0.086 0.000 1.310 18 G CA -0.241 44.881 45.100 0.037 0.000 1.025 18 G HN 0.724 nan 8.290 nan 0.000 0.502 19 F N 1.007 120.955 119.950 -0.002 0.000 2.069 19 F HA -0.126 4.402 4.527 0.002 0.000 0.298 19 F C 2.774 178.582 175.800 0.013 0.000 1.113 19 F CA 2.619 60.628 58.000 0.015 0.000 1.214 19 F CB -0.178 38.837 39.000 0.024 0.000 0.978 19 F HN 0.364 nan 8.300 nan 0.000 0.474 20 A N -0.356 122.602 122.820 0.231 0.000 1.908 20 A HA -0.278 4.043 4.320 0.002 0.000 0.218 20 A C 2.228 179.808 177.584 -0.006 0.000 1.181 20 A CA 1.999 54.104 52.037 0.114 0.000 0.627 20 A CB -1.055 18.027 19.000 0.137 0.000 0.818 20 A HN 0.621 nan 8.150 nan 0.000 0.445 21 E N -0.367 119.832 120.200 -0.001 0.000 2.107 21 E HA -0.033 4.319 4.350 0.002 0.000 0.191 21 E C 2.170 178.742 176.600 -0.046 0.000 0.982 21 E CA 0.806 57.196 56.400 -0.016 0.000 0.809 21 E CB -0.236 29.462 29.700 -0.003 0.000 0.756 21 E HN 0.519 nan 8.360 nan 0.000 0.459 22 A N 0.732 123.504 122.820 -0.079 0.000 1.883 22 A HA -0.169 4.153 4.320 0.002 0.000 0.217 22 A C 2.416 179.916 177.584 -0.140 0.000 1.186 22 A CA 1.644 53.618 52.037 -0.105 0.000 0.624 22 A CB -0.873 18.051 19.000 -0.126 0.000 0.822 22 A HN 0.226 nan 8.150 nan 0.000 0.444 23 V N 0.846 120.619 119.914 -0.236 0.000 2.287 23 V HA -0.280 3.842 4.120 0.002 0.000 0.248 23 V C 2.479 178.511 176.094 -0.104 0.000 1.053 23 V CA 2.369 64.532 62.300 -0.227 0.000 1.027 23 V CB -0.776 30.840 31.823 -0.345 0.000 0.646 23 V HN 0.720 nan 8.190 nan 0.000 0.447 24 D N 0.134 120.491 120.400 -0.071 0.000 2.116 24 D HA -0.210 4.431 4.640 0.002 0.000 0.193 24 D C 2.049 178.348 176.300 -0.002 0.000 0.998 24 D CA 1.968 55.952 54.000 -0.027 0.000 0.836 24 D CB -0.063 40.728 40.800 -0.014 0.000 0.951 24 D HN 0.467 nan 8.370 nan 0.000 0.449 25 I N 0.343 120.917 120.570 0.008 0.000 2.252 25 I HA -0.291 3.881 4.170 0.002 0.000 0.245 25 I C 2.927 179.111 176.117 0.113 0.000 1.102 25 I CA 0.569 61.913 61.300 0.073 0.000 1.385 25 I CB -0.211 37.821 38.000 0.053 0.000 1.064 25 I HN 0.176 nan 8.210 nan 0.000 0.414 26 C N 0.623 119.936 119.300 0.022 0.000 2.432 26 C HA -0.146 4.315 4.460 0.002 0.000 0.277 26 C C 2.723 177.730 174.990 0.030 0.000 1.249 26 C CA 0.661 59.684 59.018 0.009 0.000 1.725 26 C CB -0.997 26.711 27.740 -0.053 0.000 2.028 26 C HN 0.446 nan 8.230 nan 0.000 0.477 27 L N 0.685 121.909 121.223 0.002 0.000 2.131 27 L HA -0.166 4.176 4.340 0.002 0.000 0.210 27 L C 2.617 179.488 176.870 0.002 0.000 1.092 27 L CA 1.471 56.309 54.840 -0.003 0.000 0.759 27 L CB -0.609 41.441 42.059 -0.015 0.000 0.903 27 L HN 0.409 nan 8.230 nan 0.000 0.435 28 K N -0.811 119.593 120.400 0.006 0.000 2.148 28 K HA -0.138 4.183 4.320 0.002 0.000 0.204 28 K C 1.719 178.249 176.600 -0.117 0.000 1.050 28 K CA 0.978 57.235 56.287 -0.050 0.000 0.942 28 K CB 0.069 32.534 32.500 -0.058 0.000 0.724 28 K HN 0.427 nan 8.250 nan 0.000 0.446 29 H N -1.260 117.796 119.070 -0.022 0.000 2.526 29 H HA 0.098 4.655 4.556 0.002 0.000 0.274 29 H C 0.804 176.118 175.328 -0.022 0.000 0.999 29 H CA 0.783 56.820 56.048 -0.020 0.000 1.157 29 H CB 0.939 30.687 29.762 -0.024 0.000 1.407 29 H HN 0.562 nan 8.280 nan 0.000 0.568 30 G N 1.446 110.277 108.800 0.053 0.000 2.157 30 G HA2 -0.257 3.705 3.960 0.002 0.000 0.248 30 G HA3 -0.257 3.705 3.960 0.002 0.000 0.248 30 G C 0.222 175.127 174.900 0.008 0.000 0.979 30 G CA -0.052 45.062 45.100 0.022 0.000 0.650 30 G HN 0.305 nan 8.290 nan 0.000 0.529 31 I N 1.044 121.617 120.570 0.006 0.000 2.371 31 I HA 0.465 4.636 4.170 0.002 0.000 0.290 31 I C 1.282 177.379 176.117 -0.034 0.000 1.028 31 I CA 0.586 61.865 61.300 -0.036 0.000 1.345 31 I CB 1.746 39.712 38.000 -0.057 0.000 1.407 31 I HN 0.090 nan 8.210 nan 0.000 0.501 32 T N 4.617 119.147 114.554 -0.040 0.000 3.170 32 T HA 0.486 4.837 4.350 0.002 0.000 0.288 32 T C -0.105 174.577 174.700 -0.029 0.000 0.992 32 T CA -0.183 61.900 62.100 -0.029 0.000 0.909 32 T CB 0.022 68.879 68.868 -0.017 0.000 1.133 32 T HN 0.651 nan 8.240 nan 0.000 0.530 33 A N 1.630 124.424 122.820 -0.043 0.000 2.371 33 A HA 0.849 5.170 4.320 0.002 0.000 0.311 33 A C -0.675 176.884 177.584 -0.042 0.000 1.068 33 A CA -0.916 51.102 52.037 -0.031 0.000 0.744 33 A CB 0.899 19.881 19.000 -0.029 0.000 1.239 33 A HN 0.682 nan 8.150 nan 0.000 0.435 34 I N -1.815 118.743 120.570 -0.020 0.000 3.074 34 I HA 0.932 5.103 4.170 0.002 0.000 0.310 34 I C -0.311 175.819 176.117 0.021 0.000 1.153 34 I CA -1.236 60.053 61.300 -0.018 0.000 0.993 34 I CB 2.541 40.511 38.000 -0.050 0.000 1.237 34 I HN 0.743 nan 8.210 nan 0.000 0.443 35 A N 3.582 126.426 122.820 0.039 0.000 2.466 35 A HA 0.812 5.134 4.320 0.002 0.000 0.291 35 A C -2.880 174.800 177.584 0.161 0.000 1.234 35 A CA -1.470 50.608 52.037 0.067 0.000 0.752 35 A CB 0.460 19.464 19.000 0.006 0.000 1.153 35 A HN 0.558 nan 8.150 nan 0.000 0.458 36 P HA 0.463 nan 4.420 nan 0.000 0.278 36 P C -0.995 176.485 177.300 0.299 0.000 1.266 36 P CA -0.413 62.899 63.100 0.353 0.000 0.807 36 P CB 0.783 32.778 31.700 0.492 0.000 1.094 37 W N 0.337 121.718 121.300 0.134 0.000 2.578 37 W HA 0.455 5.116 4.660 0.002 0.000 0.346 37 W C 1.950 178.505 176.519 0.060 0.000 1.075 37 W CA -0.369 57.030 57.345 0.091 0.000 1.233 37 W CB 0.610 30.112 29.460 0.069 0.000 1.358 37 W HN 0.369 nan 8.180 nan 0.000 0.574 38 R N 0.542 121.161 120.500 0.198 0.000 2.105 38 R HA -0.194 4.147 4.340 0.002 0.000 0.239 38 R C 1.710 178.066 176.300 0.093 0.000 1.135 38 R CA 1.893 58.053 56.100 0.100 0.000 0.967 38 R CB -0.230 30.103 30.300 0.055 0.000 0.861 38 R HN 0.569 nan 8.270 nan 0.000 0.442 39 D N 0.414 120.896 120.400 0.137 0.000 2.178 39 D HA -0.193 4.448 4.640 0.002 0.000 0.202 39 D C 1.528 177.862 176.300 0.057 0.000 0.974 39 D CA 1.201 55.245 54.000 0.072 0.000 0.841 39 D CB -0.372 40.458 40.800 0.051 0.000 0.953 39 D HN 0.300 nan 8.370 nan 0.000 0.478 40 Q N 0.320 120.188 119.800 0.113 0.000 2.084 40 Q HA -0.055 4.286 4.340 0.002 0.000 0.202 40 Q C 2.586 178.607 176.000 0.035 0.000 0.978 40 Q CA 1.193 57.068 55.803 0.121 0.000 0.844 40 Q CB 0.007 28.893 28.738 0.247 0.000 0.898 40 Q HN 0.204 nan 8.270 nan 0.000 0.426 41 V N 1.053 120.949 119.914 -0.029 0.000 2.358 41 V HA -0.264 3.857 4.120 0.002 0.000 0.246 41 V C 2.279 178.285 176.094 -0.146 0.000 1.047 41 V CA 1.816 63.987 62.300 -0.216 0.000 1.035 41 V CB -0.957 30.767 31.823 -0.166 0.000 0.658 41 V HN 0.396 nan 8.190 nan 0.000 0.452 42 A N -0.010 122.772 122.820 -0.064 0.000 1.933 42 A HA -0.086 4.236 4.320 0.002 0.000 0.218 42 A C 2.406 179.964 177.584 -0.043 0.000 1.175 42 A CA 1.980 53.989 52.037 -0.047 0.000 0.628 42 A CB -0.709 18.277 19.000 -0.023 0.000 0.814 42 A HN 0.563 nan 8.150 nan 0.000 0.444 43 A N -0.705 122.097 122.820 -0.031 0.000 1.930 43 A HA -0.029 4.292 4.320 0.002 0.000 0.217 43 A C 2.040 179.610 177.584 -0.023 0.000 1.175 43 A CA 1.675 53.700 52.037 -0.020 0.000 0.627 43 A CB -0.415 18.582 19.000 -0.006 0.000 0.815 43 A HN 0.573 nan 8.150 nan 0.000 0.443 44 I N -1.718 118.826 120.570 -0.044 0.000 3.030 44 I HA 0.309 4.480 4.170 0.002 0.000 0.270 44 I C 0.936 177.010 176.117 -0.073 0.000 1.211 44 I CA 1.370 62.643 61.300 -0.045 0.000 1.479 44 I CB 0.018 37.996 38.000 -0.036 0.000 1.105 44 I HN 0.544 nan 8.210 nan 0.000 0.447 45 G N 0.067 108.809 108.800 -0.096 0.000 2.895 45 G HA2 -0.209 3.753 3.960 0.002 0.000 0.686 45 G HA3 -0.209 3.753 3.960 0.002 0.000 0.686 45 G C 0.082 174.906 174.900 -0.126 0.000 1.108 45 G CA -0.144 44.905 45.100 -0.086 0.000 0.761 45 G HN 0.270 nan 8.290 nan 0.000 0.611 46 L N 2.834 123.994 121.223 -0.104 0.000 2.046 46 L HA 0.165 4.506 4.340 0.002 0.000 0.208 46 L C 2.751 179.567 176.870 -0.090 0.000 1.077 46 L CA 3.577 58.352 54.840 -0.110 0.000 0.747 46 L CB -0.899 41.119 42.059 -0.068 0.000 0.896 46 L HN 1.222 nan 8.230 nan 0.000 0.432 47 G N -1.266 107.499 108.800 -0.059 0.000 2.440 47 G HA2 -0.344 3.618 3.960 0.002 0.000 0.218 47 G HA3 -0.344 3.618 3.960 0.002 0.000 0.218 47 G C 1.518 176.397 174.900 -0.035 0.000 1.154 47 G CA 0.953 46.031 45.100 -0.037 0.000 0.767 47 G HN 0.473 nan 8.290 nan 0.000 0.552 48 E N 0.760 120.932 120.200 -0.048 0.000 2.112 48 E HA 0.192 4.543 4.350 0.002 0.000 0.190 48 E C 2.645 179.226 176.600 -0.033 0.000 0.979 48 E CA 1.176 57.560 56.400 -0.025 0.000 0.814 48 E CB -0.478 29.212 29.700 -0.016 0.000 0.762 48 E HN 0.252 nan 8.360 nan 0.000 0.460 49 A N 0.429 123.152 122.820 -0.162 0.000 1.883 49 A HA -0.083 4.238 4.320 0.002 0.000 0.217 49 A C 2.469 180.027 177.584 -0.043 0.000 1.186 49 A CA 1.926 53.770 52.037 -0.322 0.000 0.624 49 A CB -1.486 17.102 19.000 -0.687 0.000 0.822 49 A HN 0.414 nan 8.150 nan 0.000 0.444 50 G N -0.622 108.153 108.800 -0.042 0.000 2.446 50 G HA2 -0.301 3.660 3.960 0.002 0.000 0.217 50 G HA3 -0.301 3.660 3.960 0.002 0.000 0.217 50 G C 1.730 176.656 174.900 0.043 0.000 1.168 50 G CA 1.153 46.262 45.100 0.014 0.000 0.771 50 G HN 0.591 nan 8.290 nan 0.000 0.551 51 R N 0.186 120.707 120.500 0.034 0.000 2.103 51 R HA -0.078 4.263 4.340 0.002 0.000 0.242 51 R C 2.547 178.888 176.300 0.069 0.000 1.142 51 R CA 1.618 57.744 56.100 0.043 0.000 0.960 51 R CB -0.372 29.948 30.300 0.033 0.000 0.858 51 R HN 0.459 nan 8.270 nan 0.000 0.439 52 I N 0.154 120.792 120.570 0.113 0.000 2.252 52 I HA -0.235 3.936 4.170 0.002 0.000 0.245 52 I C 2.343 178.541 176.117 0.135 0.000 1.102 52 I CA 0.819 62.210 61.300 0.150 0.000 1.385 52 I CB -0.178 37.992 38.000 0.283 0.000 1.064 52 I HN 0.023 nan 8.210 nan 0.000 0.414 53 V N 1.062 121.074 119.914 0.163 0.000 2.255 53 V HA -0.312 3.810 4.120 0.002 0.000 0.247 53 V C 2.599 178.738 176.094 0.074 0.000 1.051 53 V CA 2.019 64.396 62.300 0.128 0.000 1.018 53 V CB -0.767 31.135 31.823 0.131 0.000 0.641 53 V HN 0.381 nan 8.190 nan 0.000 0.445 54 R N 0.073 120.610 120.500 0.062 0.000 2.075 54 R HA -0.063 4.278 4.340 0.002 0.000 0.232 54 R C 2.389 178.710 176.300 0.036 0.000 1.126 54 R CA 1.351 57.476 56.100 0.042 0.000 0.963 54 R CB -0.653 29.668 30.300 0.034 0.000 0.858 54 R HN 0.521 nan 8.270 nan 0.000 0.435 55 A N 1.423 124.267 122.820 0.040 0.000 2.131 55 A HA -0.131 4.190 4.320 0.002 0.000 0.220 55 A C 1.261 178.859 177.584 0.025 0.000 1.158 55 A CA 1.344 53.399 52.037 0.031 0.000 0.665 55 A CB -0.185 18.835 19.000 0.034 0.000 0.795 55 A HN 0.345 nan 8.150 nan 0.000 0.460 56 N N -1.472 117.245 118.700 0.027 0.000 2.159 56 N HA 0.154 4.895 4.740 0.002 0.000 0.217 56 N C 0.840 176.361 175.510 0.018 0.000 1.223 56 N CA 0.630 53.690 53.050 0.018 0.000 0.896 56 N CB 0.602 39.097 38.487 0.012 0.000 1.064 56 N HN 0.501 nan 8.380 nan 0.000 0.518 57 G N 2.147 110.961 108.800 0.024 0.000 2.366 57 G HA2 -0.280 3.682 3.960 0.002 0.000 0.299 57 G HA3 -0.280 3.682 3.960 0.002 0.000 0.299 57 G C -0.082 174.833 174.900 0.025 0.000 1.020 57 G CA 0.000 45.114 45.100 0.024 0.000 1.026 57 G HN 0.235 nan 8.290 nan 0.000 0.512 58 L N -0.153 121.090 121.223 0.032 0.000 2.455 58 L HA 0.410 4.752 4.340 0.002 0.000 0.272 58 L C 0.914 177.805 176.870 0.034 0.000 1.174 58 L CA 0.194 55.051 54.840 0.029 0.000 0.869 58 L CB 0.765 42.848 42.059 0.039 0.000 1.130 58 L HN 0.374 nan 8.230 nan 0.000 0.474 59 K N 3.899 124.313 120.400 0.024 0.000 2.297 59 K HA 0.418 4.739 4.320 0.002 0.000 0.286 59 K C -1.237 175.386 176.600 0.039 0.000 1.053 59 K CA -0.322 55.983 56.287 0.030 0.000 0.940 59 K CB 0.509 33.022 32.500 0.020 0.000 1.019 59 K HN 0.430 nan 8.250 nan 0.000 0.475 60 L N 5.073 126.329 121.223 0.055 0.000 2.276 60 L HA 0.225 4.566 4.340 0.002 0.000 0.286 60 L C 1.099 178.010 176.870 0.068 0.000 1.024 60 L CA 0.012 54.891 54.840 0.065 0.000 0.826 60 L CB 1.433 43.542 42.059 0.082 0.000 1.211 60 L HN 0.945 nan 8.230 nan 0.000 0.422 61 T N -0.973 113.622 114.554 0.068 0.000 3.072 61 T HA 0.339 4.690 4.350 0.002 0.000 0.266 61 T C 0.764 175.532 174.700 0.114 0.000 1.127 61 T CA 0.515 62.676 62.100 0.101 0.000 1.107 61 T CB -0.058 68.872 68.868 0.103 0.000 0.910 61 T HN 0.652 nan 8.240 nan 0.000 0.513 62 G N 0.194 109.042 108.800 0.081 0.000 2.519 62 G HA2 0.481 4.442 3.960 0.002 0.000 0.292 62 G HA3 0.481 4.442 3.960 0.002 0.000 0.292 62 G C -2.350 172.567 174.900 0.029 0.000 1.507 62 G CA -1.042 44.098 45.100 0.067 0.000 0.806 62 G HN 0.304 nan 8.290 nan 0.000 0.523 63 L N 0.775 121.999 121.223 0.002 0.000 2.296 63 L HA 0.765 5.106 4.340 0.002 0.000 0.286 63 L C -0.064 176.720 176.870 -0.144 0.000 1.023 63 L CA -0.613 54.201 54.840 -0.042 0.000 0.812 63 L CB 1.024 43.077 42.059 -0.010 0.000 1.223 63 L HN 0.638 nan 8.230 nan 0.000 0.421 64 C N 5.184 124.284 119.300 -0.332 0.000 2.365 64 C HA 0.816 5.278 4.460 0.002 0.000 0.351 64 C C 0.138 174.855 174.990 -0.456 0.000 1.240 64 C CA -0.791 57.847 59.018 -0.634 0.000 2.062 64 C CB 0.815 27.597 27.740 -1.596 0.000 2.387 64 C HN 0.879 nan 8.230 nan 0.000 0.537 65 R N 1.928 122.245 120.500 -0.304 0.000 2.888 65 R HA 0.796 5.138 4.340 0.002 0.000 0.266 65 R C -0.150 176.130 176.300 -0.032 0.000 1.020 65 R CA -0.333 55.661 56.100 -0.178 0.000 0.963 65 R CB 1.062 31.259 30.300 -0.172 0.000 1.197 65 R HN 0.764 nan 8.270 nan 0.000 0.481 66 G N -1.192 107.591 108.800 -0.029 0.000 2.568 66 G HA2 0.622 4.583 3.960 0.002 0.000 0.293 66 G HA3 0.622 4.583 3.960 0.002 0.000 0.293 66 G C 0.034 174.860 174.900 -0.123 0.000 1.347 66 G CA -0.309 44.773 45.100 -0.030 0.000 1.039 66 G HN 0.983 nan 8.290 nan 0.000 0.523 67 G N -1.693 106.876 108.800 -0.386 0.000 2.408 67 G HA2 0.286 4.247 3.960 0.002 0.000 0.204 67 G HA3 0.286 4.247 3.960 0.002 0.000 0.204 67 G C 0.039 174.388 174.900 -0.918 0.000 1.186 67 G CA 0.079 44.641 45.100 -0.896 0.000 1.139 67 G HN 1.630 nan 8.290 nan 0.000 0.563 68 F N -0.592 119.024 119.950 -0.555 0.000 2.983 68 F HA -0.149 4.379 4.527 0.002 0.000 0.288 68 F C 1.256 176.894 175.800 -0.269 0.000 0.980 68 F CA 0.965 58.788 58.000 -0.294 0.000 0.965 68 F CB -1.930 36.961 39.000 -0.183 0.000 0.967 68 F HN 0.449 nan 8.300 nan 0.000 0.800 69 F N -0.842 119.149 119.950 0.067 0.000 2.219 69 F HA 0.121 4.649 4.527 0.002 0.000 0.294 69 F C -0.517 175.316 175.800 0.056 0.000 1.086 69 F CA 0.096 58.127 58.000 0.052 0.000 1.330 69 F CB -1.565 37.443 39.000 0.013 0.000 1.047 69 F HN -0.061 nan 8.300 nan 0.000 0.495 70 P HA 0.298 nan 4.420 nan 0.000 0.268 70 P C -0.830 176.544 177.300 0.124 0.000 1.205 70 P CA 0.312 63.501 63.100 0.149 0.000 0.771 70 P CB 0.989 32.760 31.700 0.118 0.000 0.858 71 A N 4.117 126.995 122.820 0.096 0.000 2.612 71 A HA 0.574 4.895 4.320 0.002 0.000 0.293 71 A C -2.357 175.262 177.584 0.058 0.000 1.075 71 A CA -1.019 51.062 52.037 0.074 0.000 0.680 71 A CB 0.756 19.799 19.000 0.072 0.000 1.279 71 A HN 0.226 nan 8.150 nan 0.000 0.411 72 P HA 0.032 nan 4.420 nan 0.000 0.221 72 P C -0.262 177.057 177.300 0.032 0.000 1.150 72 P CA 1.367 64.489 63.100 0.037 0.000 0.800 72 P CB -0.037 31.682 31.700 0.031 0.000 0.787 73 D N -1.772 118.648 120.400 0.033 0.000 2.340 73 D HA 0.345 4.986 4.640 0.002 0.000 0.240 73 D C 0.794 177.113 176.300 0.032 0.000 1.001 73 D CA -1.088 52.929 54.000 0.028 0.000 0.888 73 D CB 1.310 42.124 40.800 0.023 0.000 1.310 73 D HN -0.127 nan 8.370 nan 0.000 0.474 74 A N 1.565 124.401 122.820 0.026 0.000 1.940 74 A HA -0.206 4.116 4.320 0.002 0.000 0.219 74 A C 2.032 179.633 177.584 0.029 0.000 1.176 74 A CA 2.383 54.436 52.037 0.027 0.000 0.631 74 A CB -0.886 18.125 19.000 0.019 0.000 0.814 74 A HN 0.681 nan 8.150 nan 0.000 0.446 75 S N -0.550 115.165 115.700 0.025 0.000 2.383 75 S HA 0.027 4.498 4.470 0.002 0.000 0.227 75 S C 2.023 176.641 174.600 0.030 0.000 1.026 75 S CA 1.272 59.486 58.200 0.024 0.000 0.981 75 S CB -1.096 62.115 63.200 0.018 0.000 0.818 75 S HN 0.655 nan 8.310 nan 0.000 0.472 76 G N 1.965 110.786 108.800 0.034 0.000 2.402 76 G HA2 -0.115 3.847 3.960 0.002 0.000 0.216 76 G HA3 -0.115 3.847 3.960 0.002 0.000 0.216 76 G C 1.715 176.652 174.900 0.060 0.000 1.162 76 G CA 0.399 45.524 45.100 0.042 0.000 0.777 76 G HN 0.522 nan 8.290 nan 0.000 0.539 77 R N 0.069 120.609 120.500 0.068 0.000 2.096 77 R HA -0.050 4.292 4.340 0.002 0.000 0.235 77 R C 2.425 178.783 176.300 0.098 0.000 1.127 77 R CA 1.340 57.498 56.100 0.096 0.000 0.968 77 R CB -0.228 30.122 30.300 0.082 0.000 0.861 77 R HN 0.356 nan 8.270 nan 0.000 0.440 78 E N 1.375 121.613 120.200 0.064 0.000 2.110 78 E HA -0.170 4.182 4.350 0.002 0.000 0.193 78 E C 1.665 178.297 176.600 0.052 0.000 0.988 78 E CA 1.515 57.947 56.400 0.052 0.000 0.804 78 E CB 0.044 29.762 29.700 0.031 0.000 0.745 78 E HN 0.099 nan 8.360 nan 0.000 0.458 79 K N -0.493 119.934 120.400 0.046 0.000 2.063 79 K HA -0.118 4.203 4.320 0.002 0.000 0.208 79 K C 2.042 178.669 176.600 0.046 0.000 1.048 79 K CA 1.265 57.574 56.287 0.036 0.000 0.928 79 K CB -0.261 32.255 32.500 0.027 0.000 0.713 79 K HN 0.218 nan 8.250 nan 0.000 0.442 80 A N 0.952 123.815 122.820 0.072 0.000 1.902 80 A HA -0.155 4.166 4.320 0.002 0.000 0.217 80 A C 2.061 179.721 177.584 0.127 0.000 1.181 80 A CA 1.360 53.447 52.037 0.083 0.000 0.623 80 A CB -0.526 18.547 19.000 0.122 0.000 0.818 80 A HN 0.245 nan 8.150 nan 0.000 0.443 81 I N -0.156 120.520 120.570 0.177 0.000 2.179 81 I HA -0.248 3.923 4.170 0.002 0.000 0.242 81 I C 1.992 178.170 176.117 0.102 0.000 1.088 81 I CA 1.506 62.923 61.300 0.194 0.000 1.357 81 I CB -0.402 37.677 38.000 0.132 0.000 1.051 81 I HN 0.266 nan 8.210 nan 0.000 0.409 82 D N 0.570 121.001 120.400 0.051 0.000 2.116 82 D HA -0.259 4.382 4.640 0.002 0.000 0.193 82 D C 1.729 178.035 176.300 0.011 0.000 0.998 82 D CA 1.784 55.789 54.000 0.009 0.000 0.836 82 D CB -0.412 40.389 40.800 0.002 0.000 0.951 82 D HN 0.378 nan 8.370 nan 0.000 0.449 83 D N 0.217 120.631 120.400 0.023 0.000 2.149 83 D HA -0.127 4.515 4.640 0.002 0.000 0.198 83 D C 1.699 178.016 176.300 0.028 0.000 0.990 83 D CA 0.963 54.972 54.000 0.015 0.000 0.839 83 D CB -0.040 40.763 40.800 0.004 0.000 0.948 83 D HN 0.062 nan 8.370 nan 0.000 0.460 84 N N -0.221 118.510 118.700 0.052 0.000 2.166 84 N HA -0.097 4.644 4.740 0.002 0.000 0.186 84 N C 1.875 177.448 175.510 0.104 0.000 1.019 84 N CA 0.605 53.707 53.050 0.085 0.000 0.856 84 N CB -0.010 38.584 38.487 0.179 0.000 0.993 84 N HN 0.284 nan 8.380 nan 0.000 0.426 85 R N 1.008 121.549 120.500 0.069 0.000 2.075 85 R HA 0.012 4.353 4.340 0.002 0.000 0.232 85 R C 2.241 178.589 176.300 0.079 0.000 1.126 85 R CA 0.863 56.984 56.100 0.035 0.000 0.963 85 R CB -0.111 30.048 30.300 -0.234 0.000 0.858 85 R HN 0.239 nan 8.270 nan 0.000 0.435 86 R N 0.272 120.793 120.500 0.035 0.000 2.081 86 R HA -0.072 4.269 4.340 0.002 0.000 0.235 86 R C 2.339 178.674 176.300 0.058 0.000 1.131 86 R CA 1.336 57.463 56.100 0.046 0.000 0.960 86 R CB -0.379 29.932 30.300 0.018 0.000 0.856 86 R HN 0.188 nan 8.270 nan 0.000 0.436 87 A N 0.779 123.631 122.820 0.054 0.000 1.908 87 A HA -0.134 4.187 4.320 0.002 0.000 0.218 87 A C 2.370 179.991 177.584 0.062 0.000 1.181 87 A CA 1.449 53.514 52.037 0.046 0.000 0.627 87 A CB -0.584 18.437 19.000 0.036 0.000 0.818 87 A HN 0.124 nan 8.150 nan 0.000 0.445 88 V N 0.625 120.600 119.914 0.103 0.000 2.295 88 V HA -0.261 3.861 4.120 0.002 0.000 0.246 88 V C 2.215 178.353 176.094 0.073 0.000 1.049 88 V CA 2.388 64.750 62.300 0.103 0.000 1.024 88 V CB -0.817 31.111 31.823 0.176 0.000 0.648 88 V HN 0.522 nan 8.190 nan 0.000 0.447 89 D N -0.188 120.282 120.400 0.116 0.000 2.123 89 D HA -0.185 4.457 4.640 0.002 0.000 0.196 89 D C 2.207 178.532 176.300 0.042 0.000 0.992 89 D CA 1.447 55.498 54.000 0.085 0.000 0.833 89 D CB -0.209 40.666 40.800 0.125 0.000 0.954 89 D HN 0.574 nan 8.370 nan 0.000 0.455 90 E N 0.559 120.781 120.200 0.036 0.000 2.051 90 E HA -0.126 4.225 4.350 0.002 0.000 0.192 90 E C 2.145 178.754 176.600 0.015 0.000 0.991 90 E CA 1.048 57.457 56.400 0.015 0.000 0.799 90 E CB -0.090 29.615 29.700 0.008 0.000 0.748 90 E HN 0.208 nan 8.360 nan 0.000 0.449 91 A N 1.569 124.402 122.820 0.022 0.000 1.908 91 A HA -0.181 4.141 4.320 0.002 0.000 0.218 91 A C 2.395 179.991 177.584 0.020 0.000 1.181 91 A CA 1.857 53.908 52.037 0.023 0.000 0.627 91 A CB -0.763 18.252 19.000 0.026 0.000 0.818 91 A HN 0.305 nan 8.150 nan 0.000 0.445 92 A N -0.181 122.646 122.820 0.012 0.000 1.845 92 A HA -0.191 4.131 4.320 0.002 0.000 0.215 92 A C 1.965 179.554 177.584 0.008 0.000 1.195 92 A CA 2.257 54.296 52.037 0.003 0.000 0.616 92 A CB -0.679 18.313 19.000 -0.015 0.000 0.832 92 A HN 0.553 nan 8.150 nan 0.000 0.443 93 E N -0.590 119.615 120.200 0.008 0.000 2.147 93 E HA -0.192 4.159 4.350 0.002 0.000 0.199 93 E C 1.407 178.014 176.600 0.012 0.000 1.005 93 E CA 1.384 57.789 56.400 0.007 0.000 0.810 93 E CB -0.272 29.430 29.700 0.003 0.000 0.736 93 E HN 0.363 nan 8.360 nan 0.000 0.460 94 L N -0.789 120.445 121.223 0.018 0.000 2.567 94 L HA 0.325 4.666 4.340 0.002 0.000 0.225 94 L C 1.407 178.303 176.870 0.044 0.000 1.119 94 L CA 1.066 55.925 54.840 0.033 0.000 0.871 94 L CB -0.088 41.995 42.059 0.039 0.000 1.036 94 L HN 0.361 nan 8.230 nan 0.000 0.459 95 G N -0.206 108.615 108.800 0.034 0.000 2.198 95 G HA2 -0.235 3.726 3.960 0.002 0.000 0.257 95 G HA3 -0.235 3.726 3.960 0.002 0.000 0.257 95 G C 0.575 175.501 174.900 0.043 0.000 1.042 95 G CA 0.233 45.354 45.100 0.035 0.000 0.791 95 G HN 0.673 nan 8.290 nan 0.000 0.502 96 A N -0.322 122.525 122.820 0.045 0.000 2.462 96 A HA 0.511 4.833 4.320 0.002 0.000 0.243 96 A C 1.309 178.924 177.584 0.053 0.000 1.076 96 A CA 0.760 52.828 52.037 0.052 0.000 0.773 96 A CB 0.342 19.371 19.000 0.048 0.000 1.010 96 A HN 0.242 nan 8.150 nan 0.000 0.493 97 D N -0.169 120.271 120.400 0.066 0.000 2.218 97 D HA -0.005 4.637 4.640 0.002 0.000 0.204 97 D C 0.721 177.065 176.300 0.074 0.000 0.976 97 D CA 1.822 55.868 54.000 0.077 0.000 0.853 97 D CB -0.442 40.423 40.800 0.108 0.000 0.939 97 D HN 0.809 nan 8.370 nan 0.000 0.481 98 C N -1.786 117.553 119.300 0.066 0.000 3.307 98 C HA 0.642 5.104 4.460 0.002 0.000 0.333 98 C C -1.104 173.911 174.990 0.042 0.000 1.291 98 C CA -1.627 57.422 59.018 0.052 0.000 1.273 98 C CB 0.395 28.167 27.740 0.054 0.000 1.580 98 C HN 0.074 nan 8.230 nan 0.000 0.481 99 L N 2.591 123.834 121.223 0.034 0.000 2.257 99 L HA 0.675 5.016 4.340 0.002 0.000 0.290 99 L C -0.031 176.850 176.870 0.018 0.000 1.044 99 L CA -0.048 54.806 54.840 0.023 0.000 0.810 99 L CB 1.100 43.179 42.059 0.033 0.000 1.193 99 L HN 0.739 nan 8.230 nan 0.000 0.425 100 V N 6.793 126.706 119.914 -0.001 0.000 2.572 100 V HA 0.149 4.271 4.120 0.002 0.000 0.291 100 V C 0.363 176.444 176.094 -0.022 0.000 1.039 100 V CA -0.115 62.183 62.300 -0.004 0.000 1.055 100 V CB 0.782 32.608 31.823 0.005 0.000 0.969 100 V HN 0.574 nan 8.190 nan 0.000 0.482 101 L N 5.822 127.037 121.223 -0.012 0.000 2.305 101 L HA 0.546 4.887 4.340 0.002 0.000 0.284 101 L C -0.576 176.239 176.870 -0.091 0.000 1.013 101 L CA -0.623 54.198 54.840 -0.031 0.000 0.819 101 L CB 1.804 43.904 42.059 0.068 0.000 1.227 101 L HN 0.339 nan 8.230 nan 0.000 0.417 102 V N 2.861 122.640 119.914 -0.224 0.000 2.347 102 V HA 0.267 4.389 4.120 0.002 0.000 0.280 102 V C 1.036 176.739 176.094 -0.653 0.000 1.021 102 V CA -0.131 61.952 62.300 -0.362 0.000 0.847 102 V CB 1.379 33.007 31.823 -0.325 0.000 0.990 102 V HN 0.979 nan 8.190 nan 0.000 0.444 103 A N 4.012 126.613 122.820 -0.365 0.000 1.940 103 A HA 0.371 4.693 4.320 0.002 0.000 0.219 103 A C 1.331 178.731 177.584 -0.307 0.000 1.176 103 A CA 1.318 53.236 52.037 -0.198 0.000 0.631 103 A CB -0.690 18.291 19.000 -0.032 0.000 0.814 103 A HN 2.012 nan 8.150 nan 0.000 0.446 104 G N -3.334 105.177 108.800 -0.481 0.000 2.712 104 G HA2 0.409 4.370 3.960 0.002 0.000 0.686 104 G HA3 0.409 4.370 3.960 0.002 0.000 0.686 104 G C 0.219 175.127 174.900 0.014 0.000 1.181 104 G CA -0.283 44.720 45.100 -0.163 0.000 0.762 104 G HN 1.269 nan 8.290 nan 0.000 0.641 105 G N -0.582 108.283 108.800 0.108 0.000 2.695 105 G HA2 0.708 4.669 3.960 0.002 0.000 0.213 105 G HA3 0.708 4.669 3.960 0.002 0.000 0.213 105 G C 0.515 175.472 174.900 0.095 0.000 1.406 105 G CA -0.953 44.209 45.100 0.102 0.000 1.049 105 G HN 1.086 nan 8.290 nan 0.000 0.573 106 L N 2.382 123.656 121.223 0.085 0.000 2.490 106 L HA 0.209 4.550 4.340 0.002 0.000 0.274 106 L C -1.568 175.347 176.870 0.074 0.000 1.201 106 L CA -1.102 53.780 54.840 0.071 0.000 0.869 106 L CB 0.663 42.758 42.059 0.060 0.000 1.123 106 L HN 0.309 nan 8.230 nan 0.000 0.484 107 P HA 0.190 nan 4.420 nan 0.000 0.282 107 P C 0.557 177.888 177.300 0.052 0.000 1.249 107 P CA 0.132 63.271 63.100 0.065 0.000 0.806 107 P CB 1.326 33.064 31.700 0.063 0.000 0.984 108 G N 2.864 111.693 108.800 0.048 0.000 2.698 108 G HA2 -0.293 3.668 3.960 0.002 0.000 0.337 108 G HA3 -0.293 3.668 3.960 0.002 0.000 0.337 108 G C 0.805 175.727 174.900 0.037 0.000 1.286 108 G CA 0.522 45.645 45.100 0.038 0.000 1.000 108 G HN 0.843 nan 8.290 nan 0.000 0.547 109 G N -0.230 108.589 108.800 0.032 0.000 3.690 109 G HA2 0.473 4.434 3.960 0.002 0.000 0.283 109 G HA3 0.473 4.434 3.960 0.002 0.000 0.283 109 G C 0.470 175.387 174.900 0.029 0.000 1.057 109 G CA 1.441 46.559 45.100 0.030 0.000 0.821 109 G HN 1.132 nan 8.290 nan 0.000 0.526 110 S N -0.089 115.630 115.700 0.032 0.000 2.568 110 S HA 0.195 4.666 4.470 0.002 0.000 0.282 110 S C 1.181 175.799 174.600 0.030 0.000 1.338 110 S CA 0.042 58.260 58.200 0.030 0.000 1.045 110 S CB 0.768 63.988 63.200 0.033 0.000 0.873 110 S HN 0.383 nan 8.310 nan 0.000 0.516 111 K N 2.296 122.711 120.400 0.025 0.000 2.373 111 K HA 0.158 4.479 4.320 0.002 0.000 0.202 111 K C -0.060 176.553 176.600 0.022 0.000 1.025 111 K CA -0.214 56.087 56.287 0.023 0.000 1.115 111 K CB 0.140 32.652 32.500 0.019 0.000 0.858 111 K HN 0.353 nan 8.250 nan 0.000 0.525 112 N N 2.139 120.853 118.700 0.023 0.000 2.719 112 N HA 0.050 4.791 4.740 0.002 0.000 0.243 112 N C 0.518 176.042 175.510 0.024 0.000 1.104 112 N CA -0.075 52.987 53.050 0.020 0.000 0.981 112 N CB 0.461 38.959 38.487 0.019 0.000 1.290 112 N HN 0.071 nan 8.380 nan 0.000 0.513 113 I N 2.227 122.811 120.570 0.023 0.000 2.353 113 I HA -0.148 4.023 4.170 0.002 0.000 0.248 113 I C 1.182 177.311 176.117 0.021 0.000 1.119 113 I CA 1.156 62.471 61.300 0.025 0.000 1.417 113 I CB 0.136 38.151 38.000 0.024 0.000 1.078 113 I HN 0.343 nan 8.210 nan 0.000 0.421 114 D N 0.949 121.358 120.400 0.015 0.000 2.104 114 D HA -0.198 4.444 4.640 0.002 0.000 0.194 114 D C 2.276 178.583 176.300 0.011 0.000 0.994 114 D CA 1.700 55.706 54.000 0.010 0.000 0.830 114 D CB -0.485 40.319 40.800 0.006 0.000 0.959 114 D HN 0.454 nan 8.370 nan 0.000 0.452 115 A N 0.854 123.683 122.820 0.014 0.000 1.902 115 A HA -0.018 4.303 4.320 0.002 0.000 0.217 115 A C 2.300 179.898 177.584 0.023 0.000 1.181 115 A CA 2.230 54.276 52.037 0.016 0.000 0.623 115 A CB -0.769 18.241 19.000 0.017 0.000 0.818 115 A HN 0.238 nan 8.150 nan 0.000 0.443 116 A N -0.255 122.583 122.820 0.031 0.000 1.933 116 A HA -0.159 4.162 4.320 0.002 0.000 0.218 116 A C 2.234 179.842 177.584 0.040 0.000 1.175 116 A CA 1.586 53.649 52.037 0.044 0.000 0.628 116 A CB -0.433 18.597 19.000 0.051 0.000 0.814 116 A HN 0.546 nan 8.150 nan 0.000 0.444 117 R N -1.008 119.509 120.500 0.027 0.000 2.081 117 R HA -0.137 4.205 4.340 0.002 0.000 0.235 117 R C 2.434 178.734 176.300 0.000 0.000 1.131 117 R CA 1.567 57.677 56.100 0.017 0.000 0.960 117 R CB -0.267 30.039 30.300 0.011 0.000 0.856 117 R HN 0.539 nan 8.270 nan 0.000 0.436 118 R N 1.178 121.676 120.500 -0.002 0.000 2.091 118 R HA -0.099 4.242 4.340 0.002 0.000 0.238 118 R C 1.942 178.227 176.300 -0.025 0.000 1.136 118 R CA 1.849 57.940 56.100 -0.016 0.000 0.959 118 R CB -0.422 29.873 30.300 -0.009 0.000 0.856 118 R HN 0.167 nan 8.270 nan 0.000 0.437 119 M N -0.431 119.168 119.600 -0.002 0.000 2.149 119 M HA -0.155 4.327 4.480 0.002 0.000 0.261 119 M C 2.108 178.391 176.300 -0.028 0.000 1.064 119 M CA 1.610 56.914 55.300 0.006 0.000 1.102 119 M CB -0.212 32.421 32.600 0.056 0.000 1.369 119 M HN 0.037 nan 8.290 nan 0.000 0.408 120 V N -0.264 119.648 119.914 -0.003 0.000 2.261 120 V HA -0.215 3.906 4.120 0.002 0.000 0.246 120 V C 2.362 178.296 176.094 -0.266 0.000 1.047 120 V CA 1.698 63.976 62.300 -0.036 0.000 1.015 120 V CB -0.606 31.262 31.823 0.075 0.000 0.642 120 V HN 0.274 nan 8.190 nan 0.000 0.446 121 V N -0.241 119.582 119.914 -0.151 0.000 2.332 121 V HA -0.247 3.874 4.120 0.002 0.000 0.248 121 V C 2.611 178.582 176.094 -0.206 0.000 1.055 121 V CA 1.948 64.153 62.300 -0.158 0.000 1.038 121 V CB -0.708 31.062 31.823 -0.087 0.000 0.651 121 V HN 0.550 nan 8.190 nan 0.000 0.450 122 E N 0.625 120.717 120.200 -0.179 0.000 2.058 122 E HA -0.182 4.170 4.350 0.002 0.000 0.194 122 E C 2.379 178.821 176.600 -0.263 0.000 0.997 122 E CA 1.624 57.924 56.400 -0.165 0.000 0.801 122 E CB -0.751 28.890 29.700 -0.099 0.000 0.746 122 E HN 0.627 nan 8.360 nan 0.000 0.450 123 G N 1.188 109.710 108.800 -0.463 0.000 2.418 123 G HA2 -0.222 3.739 3.960 0.002 0.000 0.217 123 G HA3 -0.222 3.739 3.960 0.002 0.000 0.217 123 G C 1.782 176.160 174.900 -0.871 0.000 1.158 123 G CA 0.741 45.375 45.100 -0.777 0.000 0.771 123 G HN 0.188 nan 8.290 nan 0.000 0.545 124 I N 1.433 121.462 120.570 -0.902 0.000 2.179 124 I HA -0.149 4.022 4.170 0.002 0.000 0.242 124 I C 3.318 179.314 176.117 -0.201 0.000 1.088 124 I CA 0.964 62.005 61.300 -0.432 0.000 1.357 124 I CB -0.283 37.558 38.000 -0.265 0.000 1.051 124 I HN 0.230 nan 8.210 nan 0.000 0.409 125 A N 0.836 123.543 122.820 -0.188 0.000 1.917 125 A HA -0.268 4.053 4.320 0.002 0.000 0.219 125 A C 2.501 180.040 177.584 -0.076 0.000 1.182 125 A CA 2.250 54.223 52.037 -0.106 0.000 0.633 125 A CB -0.946 17.997 19.000 -0.095 0.000 0.819 125 A HN 0.469 nan 8.150 nan 0.000 0.448 126 A N -1.121 121.641 122.820 -0.098 0.000 1.969 126 A HA 0.119 4.440 4.320 0.002 0.000 0.218 126 A C 2.109 179.693 177.584 -0.000 0.000 1.169 126 A CA 1.647 53.657 52.037 -0.045 0.000 0.635 126 A CB -0.502 18.471 19.000 -0.045 0.000 0.810 126 A HN 0.411 nan 8.150 nan 0.000 0.445 127 V N -0.611 119.308 119.914 0.008 0.000 2.878 127 V HA -0.084 4.037 4.120 0.002 0.000 0.250 127 V C 2.302 178.451 176.094 0.091 0.000 1.075 127 V CA 1.201 63.551 62.300 0.084 0.000 1.096 127 V CB -0.304 31.611 31.823 0.153 0.000 0.724 127 V HN 0.534 nan 8.190 nan 0.000 0.467 128 L N 1.410 122.658 121.223 0.042 0.000 2.043 128 L HA -0.080 4.261 4.340 0.002 0.000 0.212 128 L C -0.142 176.755 176.870 0.045 0.000 1.075 128 L CA 2.558 57.419 54.840 0.036 0.000 0.752 128 L CB -1.706 40.356 42.059 0.004 0.000 0.891 128 L HN 0.253 nan 8.230 nan 0.000 0.432 129 P HA -0.217 nan 4.420 nan 0.000 0.215 129 P C 1.347 178.695 177.300 0.080 0.000 1.157 129 P CA 1.803 64.935 63.100 0.054 0.000 0.874 129 P CB -0.140 31.592 31.700 0.054 0.000 0.790 130 H N -0.457 118.622 119.070 0.016 0.000 2.387 130 H HA -0.028 4.530 4.556 0.002 0.000 0.299 130 H C 1.784 177.125 175.328 0.022 0.000 1.090 130 H CA 1.809 57.868 56.048 0.020 0.000 1.332 130 H CB -0.625 29.152 29.762 0.026 0.000 1.386 130 H HN -0.017 nan 8.280 nan 0.000 0.516 131 A N 0.432 123.272 122.820 0.033 0.000 1.897 131 A HA -0.078 4.243 4.320 0.002 0.000 0.215 131 A C 2.417 179.979 177.584 -0.036 0.000 1.181 131 A CA 1.204 53.234 52.037 -0.012 0.000 0.620 131 A CB -0.334 18.694 19.000 0.046 0.000 0.821 131 A HN 0.418 nan 8.150 nan 0.000 0.443 132 R N -0.300 120.191 120.500 -0.015 0.000 2.080 132 R HA -0.124 4.217 4.340 0.002 0.000 0.236 132 R C 2.469 178.748 176.300 -0.036 0.000 1.137 132 R CA 1.433 57.523 56.100 -0.016 0.000 0.943 132 R CB -0.528 29.771 30.300 -0.003 0.000 0.846 132 R HN 0.496 nan 8.270 nan 0.000 0.431 133 A N 0.883 123.670 122.820 -0.054 0.000 1.940 133 A HA -0.124 4.198 4.320 0.002 0.000 0.219 133 A C 2.193 179.714 177.584 -0.105 0.000 1.176 133 A CA 1.814 53.808 52.037 -0.071 0.000 0.631 133 A CB -0.548 18.412 19.000 -0.068 0.000 0.814 133 A HN 0.432 nan 8.150 nan 0.000 0.446 134 A N -1.942 120.780 122.820 -0.163 0.000 2.218 134 A HA 0.419 4.741 4.320 0.002 0.000 0.209 134 A C 1.736 179.278 177.584 -0.072 0.000 1.168 134 A CA 1.150 53.099 52.037 -0.146 0.000 0.804 134 A CB -0.879 17.985 19.000 -0.226 0.000 0.834 134 A HN 1.930 nan 8.150 nan 0.000 0.482 135 G N -1.168 107.602 108.800 -0.050 0.000 2.198 135 G HA2 -0.163 3.798 3.960 0.002 0.000 0.257 135 G HA3 -0.163 3.798 3.960 0.002 0.000 0.257 135 G C -0.038 174.856 174.900 -0.009 0.000 1.042 135 G CA 0.229 45.316 45.100 -0.021 0.000 0.791 135 G HN 0.883 nan 8.290 nan 0.000 0.502 136 V N 1.295 121.201 119.914 -0.014 0.000 2.293 136 V HA 0.385 4.506 4.120 0.002 0.000 0.275 136 V C -1.710 174.393 176.094 0.015 0.000 1.021 136 V CA -1.739 60.564 62.300 0.004 0.000 0.815 136 V CB 1.657 33.482 31.823 0.003 0.000 1.025 136 V HN 0.139 nan 8.190 nan 0.000 0.448 137 P HA 0.184 nan 4.420 nan 0.000 0.268 137 P C -0.561 176.757 177.300 0.030 0.000 1.205 137 P CA 0.031 63.146 63.100 0.026 0.000 0.771 137 P CB 0.565 32.285 31.700 0.033 0.000 0.858 138 L N 2.375 123.616 121.223 0.029 0.000 2.257 138 L HA 0.537 4.878 4.340 0.002 0.000 0.290 138 L C 0.436 177.319 176.870 0.022 0.000 1.044 138 L CA -0.726 54.136 54.840 0.037 0.000 0.810 138 L CB 1.077 43.166 42.059 0.049 0.000 1.193 138 L HN 0.351 nan 8.230 nan 0.000 0.425 139 A N 6.018 128.849 122.820 0.018 0.000 2.280 139 A HA 0.544 4.866 4.320 0.002 0.000 0.320 139 A C -0.095 177.486 177.584 -0.005 0.000 1.366 139 A CA -0.497 51.537 52.037 -0.005 0.000 0.938 139 A CB -0.025 18.968 19.000 -0.012 0.000 1.157 139 A HN 0.696 nan 8.150 nan 0.000 0.536 140 I N 2.154 122.719 120.570 -0.008 0.000 2.517 140 I HA 0.032 4.203 4.170 0.002 0.000 0.285 140 I C 0.799 176.900 176.117 -0.027 0.000 1.106 140 I CA 0.429 61.726 61.300 -0.006 0.000 1.402 140 I CB 0.694 38.691 38.000 -0.005 0.000 1.399 140 I HN 0.725 nan 8.210 nan 0.000 0.535 141 E N 9.929 130.116 120.200 -0.023 0.000 2.035 141 E HA 0.309 4.660 4.350 0.002 0.000 0.271 141 E C -2.334 174.261 176.600 -0.009 0.000 0.953 141 E CA -2.152 54.239 56.400 -0.016 0.000 0.777 141 E CB 0.951 30.659 29.700 0.012 0.000 1.104 141 E HN 0.267 nan 8.360 nan 0.000 0.408 142 P HA 0.012 nan 4.420 nan 0.000 0.267 142 P C -0.807 176.490 177.300 -0.004 0.000 1.205 142 P CA -0.170 62.938 63.100 0.014 0.000 0.765 142 P CB 0.751 32.467 31.700 0.027 0.000 0.828 143 L N 3.257 124.440 121.223 -0.067 0.000 2.334 143 L HA 0.318 4.660 4.340 0.002 0.000 0.275 143 L C 1.064 178.034 176.870 0.165 0.000 1.036 143 L CA -0.836 53.859 54.840 -0.242 0.000 0.807 143 L CB 0.181 42.166 42.059 -0.125 0.000 1.231 143 L HN 0.466 nan 8.230 nan 0.000 0.438 144 H N 4.095 123.378 119.070 0.356 0.000 3.152 144 H HA -0.072 4.485 4.556 0.002 0.000 0.319 144 H C -1.717 173.656 175.328 0.076 0.000 0.994 144 H CA -0.424 55.829 56.048 0.341 0.000 1.370 144 H CB 1.007 30.974 29.762 0.343 0.000 1.322 144 H HN 0.396 nan 8.280 nan 0.000 0.590 145 P HA -0.241 nan 4.420 nan 0.000 0.218 145 P C 1.879 179.184 177.300 0.009 0.000 1.150 145 P CA 2.307 65.343 63.100 -0.106 0.000 0.841 145 P CB -0.149 31.301 31.700 -0.415 0.000 0.784 146 M N -4.169 115.495 119.600 0.107 0.000 2.446 146 M HA -0.127 4.354 4.480 0.002 0.000 0.263 146 M C 0.685 176.924 176.300 -0.102 0.000 1.066 146 M CA 1.876 57.111 55.300 -0.110 0.000 1.087 146 M CB -0.862 31.574 32.600 -0.273 0.000 1.406 146 M HN -0.082 nan 8.290 nan 0.000 0.459 147 Y N 0.665 121.080 120.300 0.191 0.000 2.468 147 Y HA 0.485 5.036 4.550 0.002 0.000 0.268 147 Y C 2.480 178.443 175.900 0.105 0.000 1.177 147 Y CA -0.140 58.053 58.100 0.155 0.000 1.265 147 Y CB -0.992 37.576 38.460 0.180 0.000 1.103 147 Y HN 0.343 nan 8.280 nan 0.000 0.522 148 A N 0.493 123.425 122.820 0.188 0.000 1.902 148 A HA -0.113 4.208 4.320 0.002 0.000 0.217 148 A C 2.456 180.105 177.584 0.110 0.000 1.181 148 A CA 1.873 53.983 52.037 0.121 0.000 0.623 148 A CB -0.884 18.156 19.000 0.067 0.000 0.818 148 A HN 0.378 nan 8.150 nan 0.000 0.443 149 A N 0.171 123.057 122.820 0.109 0.000 1.929 149 A HA -0.045 4.277 4.320 0.002 0.000 0.216 149 A C 1.508 179.158 177.584 0.111 0.000 1.176 149 A CA 1.917 54.011 52.037 0.094 0.000 0.628 149 A CB -0.236 18.811 19.000 0.080 0.000 0.816 149 A HN 0.635 nan 8.150 nan 0.000 0.444 150 D N -3.257 117.231 120.400 0.146 0.000 2.525 150 D HA 0.147 4.788 4.640 0.002 0.000 0.231 150 D C 1.314 177.730 176.300 0.193 0.000 1.216 150 D CA 0.019 54.111 54.000 0.154 0.000 0.813 150 D CB -0.077 40.807 40.800 0.140 0.000 1.108 150 D HN 0.434 nan 8.370 nan 0.000 0.524 151 R N 0.035 120.657 120.500 0.203 0.000 2.428 151 R HA 0.643 4.984 4.340 0.002 0.000 0.193 151 R C -0.103 176.236 176.300 0.065 0.000 0.852 151 R CA 0.592 56.817 56.100 0.207 0.000 1.055 151 R CB 1.240 31.637 30.300 0.162 0.000 1.343 151 R HN 0.075 nan 8.270 nan 0.000 0.655 152 A N 0.406 123.265 122.820 0.066 0.000 2.500 152 A HA 0.308 4.630 4.320 0.002 0.000 0.291 152 A C -0.110 177.502 177.584 0.046 0.000 1.048 152 A CA -0.850 51.177 52.037 -0.017 0.000 0.791 152 A CB 0.457 19.410 19.000 -0.079 0.000 1.309 152 A HN 0.470 nan 8.150 nan 0.000 0.397 153 C N 1.054 120.373 119.300 0.031 0.000 2.693 153 C HA 0.521 4.982 4.460 0.002 0.000 0.286 153 C C 0.332 175.342 174.990 0.032 0.000 1.277 153 C CA -0.457 58.587 59.018 0.044 0.000 1.705 153 C CB -1.727 26.040 27.740 0.045 0.000 1.879 153 C HN 0.512 nan 8.230 nan 0.000 0.607 154 V N 3.289 123.215 119.914 0.021 0.000 2.334 154 V HA 0.255 4.376 4.120 0.002 0.000 0.267 154 V C 0.035 176.147 176.094 0.030 0.000 1.040 154 V CA 0.496 62.806 62.300 0.018 0.000 0.866 154 V CB 0.181 32.008 31.823 0.006 0.000 1.019 154 V HN 0.565 nan 8.190 nan 0.000 0.468 155 N N 2.002 120.729 118.700 0.045 0.000 2.159 155 N HA 0.118 4.859 4.740 0.002 0.000 0.217 155 N C 0.236 175.814 175.510 0.114 0.000 1.223 155 N CA 0.085 53.183 53.050 0.080 0.000 0.896 155 N CB 1.227 39.757 38.487 0.071 0.000 1.064 155 N HN 0.764 nan 8.380 nan 0.000 0.518 156 T N -2.801 111.788 114.554 0.058 0.000 2.900 156 T HA 0.281 4.633 4.350 0.002 0.000 0.303 156 T C 0.450 175.128 174.700 -0.036 0.000 1.142 156 T CA -0.784 61.325 62.100 0.015 0.000 1.007 156 T CB 1.664 70.531 68.868 -0.002 0.000 1.156 156 T HN -0.152 nan 8.240 nan 0.000 0.490 157 L N 2.623 123.791 121.223 -0.090 0.000 2.083 157 L HA 0.236 4.577 4.340 0.002 0.000 0.209 157 L C 2.475 179.297 176.870 -0.081 0.000 1.083 157 L CA 2.704 57.488 54.840 -0.092 0.000 0.752 157 L CB -1.304 40.675 42.059 -0.133 0.000 0.899 157 L HN 1.015 nan 8.230 nan 0.000 0.433 158 G N -1.282 107.465 108.800 -0.088 0.000 2.491 158 G HA2 -0.374 3.587 3.960 0.002 0.000 0.218 158 G HA3 -0.374 3.587 3.960 0.002 0.000 0.218 158 G C 1.491 176.362 174.900 -0.048 0.000 1.180 158 G CA 0.847 45.905 45.100 -0.070 0.000 0.774 158 G HN 0.539 nan 8.290 nan 0.000 0.562 159 Q N 0.165 119.943 119.800 -0.037 0.000 2.096 159 Q HA -0.067 4.274 4.340 0.002 0.000 0.204 159 Q C 2.835 178.819 176.000 -0.026 0.000 0.982 159 Q CA 1.623 57.411 55.803 -0.024 0.000 0.850 159 Q CB -0.317 28.416 28.738 -0.010 0.000 0.901 159 Q HN 0.423 nan 8.270 nan 0.000 0.422 160 A N 0.650 123.453 122.820 -0.029 0.000 1.902 160 A HA -0.135 4.186 4.320 0.002 0.000 0.217 160 A C 2.043 179.605 177.584 -0.037 0.000 1.181 160 A CA 1.068 53.087 52.037 -0.030 0.000 0.623 160 A CB -0.597 18.383 19.000 -0.033 0.000 0.818 160 A HN 0.438 nan 8.150 nan 0.000 0.443 161 L N -0.620 120.577 121.223 -0.044 0.000 2.109 161 L HA -0.155 4.186 4.340 0.002 0.000 0.207 161 L C 2.025 178.873 176.870 -0.037 0.000 1.086 161 L CA 1.107 55.920 54.840 -0.045 0.000 0.760 161 L CB -0.615 41.412 42.059 -0.053 0.000 0.910 161 L HN 0.284 nan 8.230 nan 0.000 0.437 162 D N 0.524 120.902 120.400 -0.035 0.000 2.116 162 D HA -0.215 4.426 4.640 0.002 0.000 0.193 162 D C 2.201 178.483 176.300 -0.030 0.000 0.998 162 D CA 1.482 55.464 54.000 -0.031 0.000 0.836 162 D CB -0.159 40.624 40.800 -0.028 0.000 0.951 162 D HN 0.299 nan 8.370 nan 0.000 0.449 163 I N 0.368 120.920 120.570 -0.031 0.000 2.179 163 I HA -0.286 3.886 4.170 0.002 0.000 0.242 163 I C 2.500 178.597 176.117 -0.033 0.000 1.088 163 I CA 0.653 61.933 61.300 -0.033 0.000 1.357 163 I CB -0.223 37.756 38.000 -0.034 0.000 1.051 163 I HN 0.084 nan 8.210 nan 0.000 0.409 164 C N 0.431 119.713 119.300 -0.031 0.000 2.413 164 C HA -0.214 4.248 4.460 0.002 0.000 0.277 164 C C 2.798 177.773 174.990 -0.025 0.000 1.228 164 C CA 1.245 60.246 59.018 -0.027 0.000 1.731 164 C CB -1.059 26.663 27.740 -0.029 0.000 2.042 164 C HN 0.522 nan 8.230 nan 0.000 0.468 165 E N 0.236 120.420 120.200 -0.026 0.000 2.085 165 E HA -0.204 4.148 4.350 0.002 0.000 0.194 165 E C 2.014 178.601 176.600 -0.021 0.000 0.994 165 E CA 1.834 58.221 56.400 -0.023 0.000 0.801 165 E CB -0.036 29.649 29.700 -0.024 0.000 0.743 165 E HN 0.629 nan 8.360 nan 0.000 0.453 166 T N 1.030 115.570 114.554 -0.024 0.000 2.701 166 T HA -0.098 4.253 4.350 0.002 0.000 0.263 166 T C 1.848 176.533 174.700 -0.024 0.000 1.040 166 T CA 1.097 63.183 62.100 -0.024 0.000 1.147 166 T CB -0.164 68.688 68.868 -0.027 0.000 0.865 166 T HN 0.151 nan 8.240 nan 0.000 0.426 167 L N 0.384 121.591 121.223 -0.027 0.000 2.291 167 L HA 0.179 4.520 4.340 0.002 0.000 0.214 167 L C 1.803 178.662 176.870 -0.019 0.000 1.120 167 L CA 0.513 55.337 54.840 -0.027 0.000 0.799 167 L CB -1.119 40.919 42.059 -0.034 0.000 0.925 167 L HN 0.570 nan 8.230 nan 0.000 0.446 168 G N -0.335 108.455 108.800 -0.017 0.000 2.499 168 G HA2 -0.214 3.747 3.960 0.002 0.000 0.232 168 G HA3 -0.214 3.747 3.960 0.002 0.000 0.232 168 G C -2.556 172.338 174.900 -0.009 0.000 1.251 168 G CA -0.714 44.378 45.100 -0.012 0.000 0.917 168 G HN 0.097 nan 8.290 nan 0.000 0.580 169 P HA 0.412 nan 4.420 nan 0.000 0.268 169 P C 0.883 178.183 177.300 0.000 0.000 1.205 169 P CA 2.051 65.151 63.100 -0.001 0.000 0.771 169 P CB 0.715 32.416 31.700 0.001 0.000 0.858 170 G N 0.445 109.247 108.800 0.004 0.000 2.176 170 G HA2 -0.154 3.807 3.960 0.002 0.000 0.232 170 G HA3 -0.154 3.807 3.960 0.002 0.000 0.232 170 G C -0.241 174.664 174.900 0.008 0.000 0.986 170 G CA -0.195 44.909 45.100 0.007 0.000 0.643 170 G HN 0.544 nan 8.290 nan 0.000 0.522 171 V N 0.566 120.481 119.914 0.001 0.000 2.531 171 V HA 0.860 4.982 4.120 0.002 0.000 0.301 171 V C 0.712 176.801 176.094 -0.009 0.000 1.034 171 V CA 0.237 62.536 62.300 -0.002 0.000 0.865 171 V CB 1.374 33.192 31.823 -0.008 0.000 0.995 171 V HN 0.929 nan 8.190 nan 0.000 0.424 172 G N 2.817 111.609 108.800 -0.013 0.000 3.135 172 G HA2 0.804 4.766 3.960 0.002 0.000 0.278 172 G HA3 0.804 4.766 3.960 0.002 0.000 0.278 172 G C -0.903 173.970 174.900 -0.045 0.000 1.302 172 G CA -0.198 44.884 45.100 -0.030 0.000 0.880 172 G HN 1.097 nan 8.290 nan 0.000 0.574 173 V N -2.721 117.148 119.914 -0.076 0.000 2.680 173 V HA 0.866 4.988 4.120 0.002 0.000 0.309 173 V C 0.024 176.033 176.094 -0.143 0.000 1.052 173 V CA -0.772 61.471 62.300 -0.095 0.000 0.908 173 V CB 1.216 32.980 31.823 -0.099 0.000 1.001 173 V HN 1.495 nan 8.190 nan 0.000 0.431 174 A N 5.643 128.380 122.820 -0.139 0.000 2.252 174 A HA 0.785 5.106 4.320 0.002 0.000 0.309 174 A C -0.205 177.250 177.584 -0.216 0.000 1.285 174 A CA -0.547 51.357 52.037 -0.222 0.000 0.900 174 A CB -0.049 18.800 19.000 -0.252 0.000 1.157 174 A HN 0.902 nan 8.150 nan 0.000 0.536 175 I N 3.031 123.473 120.570 -0.212 0.000 2.291 175 I HA 0.143 4.314 4.170 0.002 0.000 0.292 175 I C -0.351 175.759 176.117 -0.012 0.000 1.064 175 I CA -0.261 60.974 61.300 -0.109 0.000 1.269 175 I CB 0.867 38.778 38.000 -0.149 0.000 1.418 175 I HN 0.541 nan 8.210 nan 0.000 0.485 176 D N 6.015 126.443 120.400 0.047 0.000 2.329 176 D HA 0.120 4.762 4.640 0.002 0.000 0.232 176 D C 1.136 177.570 176.300 0.225 0.000 1.088 176 D CA -0.470 53.620 54.000 0.151 0.000 0.835 176 D CB 2.096 42.996 40.800 0.167 0.000 1.078 176 D HN 0.370 nan 8.370 nan 0.000 0.495 177 V N 3.771 123.844 119.914 0.266 0.000 2.453 177 V HA -0.253 3.868 4.120 0.002 0.000 0.252 177 V C 1.935 178.287 176.094 0.429 0.000 1.068 177 V CA 1.226 63.710 62.300 0.306 0.000 1.070 177 V CB -1.273 30.719 31.823 0.282 0.000 0.664 177 V HN 0.596 nan 8.190 nan 0.000 0.461 178 Y N 1.431 121.867 120.300 0.227 0.000 2.224 178 Y HA -0.141 4.410 4.550 0.002 0.000 0.289 178 Y C 2.696 178.964 175.900 0.613 0.000 1.146 178 Y CA 2.350 60.667 58.100 0.362 0.000 1.182 178 Y CB -0.274 38.215 38.460 0.047 0.000 0.983 178 Y HN 0.399 nan 8.280 nan 0.000 0.524 179 H N -1.794 117.660 119.070 0.640 0.000 2.482 179 H HA 0.044 4.601 4.556 0.002 0.000 0.286 179 H C 2.047 177.593 175.328 0.363 0.000 1.017 179 H CA 1.611 57.986 56.048 0.544 0.000 1.322 179 H CB -0.318 29.702 29.762 0.431 0.000 1.426 179 H HN 0.419 nan 8.280 nan 0.000 0.546 180 V N -2.293 117.776 119.914 0.258 0.000 3.548 180 V HA 0.040 4.161 4.120 0.002 0.000 0.279 180 V C 2.109 177.890 176.094 -0.521 0.000 1.446 180 V CA -0.098 62.067 62.300 -0.225 0.000 1.023 180 V CB -0.438 31.303 31.823 -0.135 0.000 0.820 180 V HN 0.449 nan 8.190 nan 0.000 0.438 181 W N 2.007 123.188 121.300 -0.198 0.000 2.325 181 W HA -0.166 4.495 4.660 0.002 0.000 0.299 181 W C 2.121 178.469 176.519 -0.285 0.000 1.215 181 W CA 1.745 58.984 57.345 -0.177 0.000 1.244 181 W CB -1.476 27.966 29.460 -0.030 0.000 1.140 181 W HN 0.694 nan 8.180 nan 0.000 0.523 182 W N 2.140 122.517 121.300 -1.538 0.000 2.595 182 W HA 0.070 4.731 4.660 0.002 0.000 0.257 182 W C -0.087 176.005 176.519 -0.712 0.000 1.267 182 W CA 0.411 56.827 57.345 -1.549 0.000 1.300 182 W CB -1.423 27.053 29.460 -1.639 0.000 1.120 182 W HN -0.197 nan 8.180 nan 0.000 0.618 183 D N 3.927 123.317 120.400 -1.683 0.000 2.382 183 D HA 0.001 4.642 4.640 0.002 0.000 0.259 183 D C -1.059 174.858 176.300 -0.639 0.000 1.224 183 D CA -1.654 51.434 54.000 -1.520 0.000 0.894 183 D CB 1.514 41.486 40.800 -1.380 0.000 1.127 183 D HN -0.072 nan 8.370 nan 0.000 0.487 184 P HA -0.106 nan 4.420 nan 0.000 0.223 184 P C 0.417 177.602 177.300 -0.191 0.000 1.144 184 P CA 0.775 63.750 63.100 -0.208 0.000 0.783 184 P CB 0.436 32.069 31.700 -0.111 0.000 0.771 185 D N -1.473 118.788 120.400 -0.231 0.000 2.463 185 D HA 0.041 4.682 4.640 0.002 0.000 0.224 185 D C 1.420 177.599 176.300 -0.202 0.000 1.174 185 D CA -0.292 53.600 54.000 -0.179 0.000 0.829 185 D CB -0.481 40.230 40.800 -0.147 0.000 0.993 185 D HN -0.189 nan 8.370 nan 0.000 0.497 186 L N 0.679 121.750 121.223 -0.253 0.000 2.012 186 L HA -0.038 4.304 4.340 0.002 0.000 0.210 186 L C 2.072 178.847 176.870 -0.158 0.000 1.073 186 L CA 2.118 56.814 54.840 -0.240 0.000 0.748 186 L CB -0.814 41.083 42.059 -0.270 0.000 0.891 186 L HN 0.087 nan 8.230 nan 0.000 0.431 187 A N -0.402 122.342 122.820 -0.126 0.000 1.883 187 A HA -0.250 4.072 4.320 0.002 0.000 0.217 187 A C 2.102 179.635 177.584 -0.086 0.000 1.186 187 A CA 1.991 53.974 52.037 -0.091 0.000 0.624 187 A CB -0.869 18.089 19.000 -0.070 0.000 0.822 187 A HN 0.606 nan 8.150 nan 0.000 0.444 188 N N -0.102 118.546 118.700 -0.087 0.000 2.104 188 N HA -0.145 4.596 4.740 0.002 0.000 0.190 188 N C 1.809 177.270 175.510 -0.082 0.000 1.024 188 N CA 1.512 54.517 53.050 -0.076 0.000 0.853 188 N CB -0.398 38.045 38.487 -0.073 0.000 1.008 188 N HN 0.485 nan 8.380 nan 0.000 0.424 189 Q N 0.419 120.158 119.800 -0.103 0.000 2.167 189 Q HA 0.067 4.409 4.340 0.002 0.000 0.202 189 Q C 2.300 178.240 176.000 -0.101 0.000 0.970 189 Q CA 0.481 56.222 55.803 -0.104 0.000 0.855 189 Q CB -0.146 28.515 28.738 -0.128 0.000 0.911 189 Q HN 0.489 nan 8.270 nan 0.000 0.438 190 I N 0.593 121.099 120.570 -0.107 0.000 2.202 190 I HA -0.241 3.930 4.170 0.002 0.000 0.242 190 I C 2.327 178.396 176.117 -0.080 0.000 1.091 190 I CA 1.012 62.249 61.300 -0.105 0.000 1.368 190 I CB -0.412 37.521 38.000 -0.112 0.000 1.058 190 I HN 0.059 nan 8.210 nan 0.000 0.410 191 A N 0.797 123.576 122.820 -0.067 0.000 1.908 191 A HA -0.272 4.049 4.320 0.002 0.000 0.218 191 A C 2.437 179.994 177.584 -0.045 0.000 1.181 191 A CA 1.956 53.963 52.037 -0.049 0.000 0.627 191 A CB -0.708 18.266 19.000 -0.043 0.000 0.818 191 A HN 0.384 nan 8.150 nan 0.000 0.445 192 R N -0.375 120.094 120.500 -0.052 0.000 2.073 192 R HA -0.096 4.245 4.340 0.002 0.000 0.234 192 R C 2.289 178.560 176.300 -0.047 0.000 1.134 192 R CA 1.513 57.585 56.100 -0.047 0.000 0.952 192 R CB -0.451 29.818 30.300 -0.053 0.000 0.850 192 R HN 0.419 nan 8.270 nan 0.000 0.433 193 A N 0.383 123.167 122.820 -0.060 0.000 1.902 193 A HA -0.076 4.245 4.320 0.002 0.000 0.217 193 A C 2.359 179.916 177.584 -0.045 0.000 1.181 193 A CA 1.719 53.718 52.037 -0.063 0.000 0.623 193 A CB -1.264 17.682 19.000 -0.091 0.000 0.818 193 A HN 0.607 nan 8.150 nan 0.000 0.443 194 G N -0.281 108.495 108.800 -0.040 0.000 2.459 194 G HA2 -0.270 3.691 3.960 0.002 0.000 0.217 194 G HA3 -0.270 3.691 3.960 0.002 0.000 0.217 194 G C 1.679 176.575 174.900 -0.007 0.000 1.183 194 G CA 1.131 46.221 45.100 -0.018 0.000 0.776 194 G HN 0.546 nan 8.290 nan 0.000 0.552 195 K N -0.305 120.087 120.400 -0.014 0.000 2.103 195 K HA -0.011 4.311 4.320 0.002 0.000 0.207 195 K C 2.544 179.140 176.600 -0.007 0.000 1.048 195 K CA 1.322 57.604 56.287 -0.009 0.000 0.930 195 K CB -0.225 32.267 32.500 -0.015 0.000 0.716 195 K HN 0.343 nan 8.250 nan 0.000 0.444 196 M N 0.483 120.075 119.600 -0.014 0.000 2.619 196 M HA -0.019 4.462 4.480 0.002 0.000 0.251 196 M C -0.176 176.121 176.300 -0.004 0.000 1.106 196 M CA 0.743 56.036 55.300 -0.012 0.000 1.086 196 M CB 0.001 32.588 32.600 -0.022 0.000 1.465 196 M HN -0.014 nan 8.290 nan 0.000 0.506 197 K N -0.155 120.246 120.400 0.003 0.000 3.148 197 K HA -0.213 4.108 4.320 0.002 0.000 0.267 197 K C 0.421 177.027 176.600 0.011 0.000 0.996 197 K CA 0.258 56.556 56.287 0.019 0.000 0.737 197 K CB -1.714 30.802 32.500 0.028 0.000 1.308 197 K HN 0.526 nan 8.250 nan 0.000 0.470 198 A N 0.162 122.974 122.820 -0.014 0.000 2.390 198 A HA 0.234 4.555 4.320 0.002 0.000 0.232 198 A C 0.617 178.159 177.584 -0.069 0.000 1.233 198 A CA -0.298 51.720 52.037 -0.032 0.000 0.907 198 A CB 0.296 19.271 19.000 -0.042 0.000 0.967 198 A HN 0.346 nan 8.150 nan 0.000 0.512 199 I N 1.200 121.716 120.570 -0.090 0.000 2.494 199 I HA 0.055 4.227 4.170 0.002 0.000 0.289 199 I C 0.771 176.732 176.117 -0.260 0.000 1.106 199 I CA 0.185 61.336 61.300 -0.248 0.000 1.369 199 I CB 0.824 38.620 38.000 -0.340 0.000 1.410 199 I HN 0.223 nan 8.210 nan 0.000 0.523 200 L N 6.150 127.202 121.223 -0.286 0.000 2.575 200 L HA 0.470 4.812 4.340 0.002 0.000 0.228 200 L C 0.756 177.547 176.870 -0.133 0.000 1.075 200 L CA 0.147 54.922 54.840 -0.108 0.000 0.867 200 L CB 0.245 42.286 42.059 -0.029 0.000 1.097 200 L HN 0.749 nan 8.230 nan 0.000 0.485 201 A N -1.307 121.284 122.820 -0.382 0.000 2.612 201 A HA 0.521 4.842 4.320 0.002 0.000 0.293 201 A C -1.739 175.717 177.584 -0.214 0.000 1.075 201 A CA -0.394 51.554 52.037 -0.148 0.000 0.680 201 A CB 1.059 20.121 19.000 0.104 0.000 1.279 201 A HN 0.196 nan 8.150 nan 0.000 0.411 202 H N 1.065 120.146 119.070 0.018 0.000 2.924 202 H HA 0.501 5.059 4.556 0.002 0.000 0.333 202 H C -1.208 174.303 175.328 0.305 0.000 0.979 202 H CA -0.362 55.732 56.048 0.076 0.000 1.326 202 H CB 0.863 30.728 29.762 0.171 0.000 1.600 202 H HN 0.836 nan 8.280 nan 0.000 0.520 203 H N 5.986 125.127 119.070 0.118 0.000 2.457 203 H HA 0.358 4.915 4.556 0.002 0.000 0.335 203 H C 0.030 175.324 175.328 -0.057 0.000 1.115 203 H CA -0.930 55.115 56.048 -0.005 0.000 1.219 203 H CB 2.317 32.107 29.762 0.047 0.000 1.471 203 H HN 0.506 nan 8.280 nan 0.000 0.491 204 I N 0.212 120.779 120.570 -0.005 0.000 2.892 204 I HA 0.755 4.926 4.170 0.002 0.000 0.306 204 I C -0.186 175.904 176.117 -0.046 0.000 1.078 204 I CA -0.771 60.509 61.300 -0.033 0.000 1.032 204 I CB 2.064 40.001 38.000 -0.105 0.000 1.229 204 I HN 0.896 nan 8.210 nan 0.000 0.435 205 C N 0.734 120.022 119.300 -0.021 0.000 3.059 205 C HA 0.536 4.997 4.460 0.002 0.000 0.292 205 C C -2.011 172.995 174.990 0.028 0.000 1.299 205 C CA -0.800 58.185 59.018 -0.055 0.000 1.171 205 C CB 0.491 28.155 27.740 -0.127 0.000 1.397 205 C HN 1.042 nan 8.230 nan 0.000 0.416 206 D N -0.733 119.701 120.400 0.057 0.000 2.602 206 D HA 0.413 5.054 4.640 0.002 0.000 0.236 206 D C -1.887 174.532 176.300 0.199 0.000 1.209 206 D CA -0.057 53.993 54.000 0.084 0.000 0.831 206 D CB 2.181 42.988 40.800 0.012 0.000 1.478 206 D HN 0.771 nan 8.370 nan 0.000 0.438 207 W N 4.845 126.062 121.300 -0.139 0.000 2.308 207 W HA 0.389 5.050 4.660 0.001 0.000 0.311 207 W C -0.993 175.448 176.519 -0.131 0.000 1.088 207 W CA -0.470 56.767 57.345 -0.180 0.000 1.309 207 W CB 0.457 29.503 29.460 -0.690 0.000 1.229 207 W HN 0.313 nan 8.180 nan 0.000 0.427 208 L N 6.074 127.103 121.223 -0.324 0.000 2.417 208 L HA 0.284 4.626 4.340 0.002 0.000 0.268 208 L C 0.048 176.818 176.870 -0.166 0.000 1.158 208 L CA -0.637 54.086 54.840 -0.195 0.000 0.819 208 L CB 0.940 42.895 42.059 -0.173 0.000 1.112 208 L HN 0.021 nan 8.230 nan 0.000 0.458 209 V N 2.939 122.840 119.914 -0.022 0.000 2.376 209 V HA 0.342 4.463 4.120 0.002 0.000 0.287 209 V C -1.607 174.491 176.094 0.007 0.000 1.015 209 V CA -1.257 61.065 62.300 0.036 0.000 0.834 209 V CB 1.200 33.084 31.823 0.101 0.000 1.001 209 V HN 0.723 nan 8.190 nan 0.000 0.428 210 P HA 0.355 nan 4.420 nan 0.000 0.274 210 P C -0.328 176.917 177.300 -0.091 0.000 1.237 210 P CA -0.251 62.843 63.100 -0.009 0.000 0.793 210 P CB 0.813 32.511 31.700 -0.003 0.000 0.977 211 T N 1.521 115.989 114.554 -0.144 0.000 2.806 211 T HA 0.201 4.552 4.350 0.002 0.000 0.290 211 T C 0.930 175.547 174.700 -0.139 0.000 0.966 211 T CA -0.385 61.555 62.100 -0.267 0.000 1.060 211 T CB 0.847 69.358 68.868 -0.593 0.000 0.927 211 T HN 0.343 nan 8.240 nan 0.000 0.485 212 K N 1.605 121.934 120.400 -0.118 0.000 2.358 212 K HA 0.204 4.525 4.320 0.002 0.000 0.200 212 K C 0.164 176.736 176.600 -0.047 0.000 1.030 212 K CA -0.099 56.147 56.287 -0.067 0.000 1.097 212 K CB 0.700 33.162 32.500 -0.063 0.000 0.862 212 K HN 0.513 nan 8.250 nan 0.000 0.534 213 D N -0.177 120.192 120.400 -0.053 0.000 2.803 213 D HA 0.142 4.783 4.640 0.002 0.000 0.218 213 D C 0.297 176.606 176.300 0.014 0.000 1.245 213 D CA -0.270 53.724 54.000 -0.010 0.000 0.821 213 D CB 1.539 42.334 40.800 -0.007 0.000 1.626 213 D HN -0.155 nan 8.370 nan 0.000 0.487 214 M N 2.197 121.836 119.600 0.066 0.000 2.374 214 M HA -0.076 4.405 4.480 0.002 0.000 0.264 214 M C 1.560 178.049 176.300 0.316 0.000 1.067 214 M CA 1.277 56.651 55.300 0.123 0.000 1.103 214 M CB 0.267 32.934 32.600 0.111 0.000 1.402 214 M HN 0.363 nan 8.290 nan 0.000 0.444 215 L N -1.060 120.328 121.223 0.275 0.000 2.600 215 L HA 0.149 4.490 4.340 0.002 0.000 0.213 215 L C 1.547 178.553 176.870 0.226 0.000 1.045 215 L CA 1.076 56.123 54.840 0.345 0.000 0.863 215 L CB 0.235 42.443 42.059 0.247 0.000 1.189 215 L HN 0.176 nan 8.230 nan 0.000 0.484 216 T N -3.622 110.980 114.554 0.080 0.000 3.308 216 T HA 0.295 4.647 4.350 0.002 0.000 0.270 216 T C 0.104 174.711 174.700 -0.154 0.000 0.992 216 T CA -0.125 61.938 62.100 -0.061 0.000 0.931 216 T CB -0.267 68.550 68.868 -0.085 0.000 1.142 216 T HN 0.131 nan 8.240 nan 0.000 0.525 217 D N 1.056 121.381 120.400 -0.125 0.000 2.819 217 D HA 0.210 4.851 4.640 0.002 0.000 0.326 217 D C 0.257 176.445 176.300 -0.187 0.000 1.408 217 D CA -0.540 53.368 54.000 -0.154 0.000 0.811 217 D CB 0.379 41.104 40.800 -0.125 0.000 1.148 217 D HN 0.286 nan 8.370 nan 0.000 0.457 218 R N -0.229 120.088 120.500 -0.304 0.000 2.623 218 R HA 0.435 4.776 4.340 0.002 0.000 0.271 218 R C 0.837 177.035 176.300 -0.171 0.000 1.043 218 R CA 0.146 56.001 56.100 -0.409 0.000 1.083 218 R CB 0.739 30.616 30.300 -0.705 0.000 0.974 218 R HN 0.141 nan 8.270 nan 0.000 0.436 219 G N 1.635 110.389 108.800 -0.076 0.000 2.476 219 G HA2 0.339 4.300 3.960 0.002 0.000 0.286 219 G HA3 0.339 4.300 3.960 0.002 0.000 0.286 219 G C -0.407 174.456 174.900 -0.062 0.000 1.177 219 G CA -0.756 44.350 45.100 0.009 0.000 0.870 219 G HN 0.420 nan 8.290 nan 0.000 0.528 220 M N 1.170 120.747 119.600 -0.039 0.000 2.238 220 M HA 0.384 4.865 4.480 0.002 0.000 0.347 220 M C 0.421 176.651 176.300 -0.116 0.000 1.173 220 M CA -0.366 54.772 55.300 -0.271 0.000 1.147 220 M CB 0.414 32.730 32.600 -0.474 0.000 1.547 220 M HN 0.384 nan 8.290 nan 0.000 0.455 221 M N 5.027 124.546 119.600 -0.135 0.000 2.336 221 M HA 0.206 4.687 4.480 0.002 0.000 0.371 221 M C 1.272 177.551 176.300 -0.036 0.000 1.542 221 M CA 1.655 56.918 55.300 -0.063 0.000 0.959 221 M CB -0.904 31.665 32.600 -0.052 0.000 2.033 221 M HN 0.917 nan 8.290 nan 0.000 0.472 222 G N 1.728 110.521 108.800 -0.013 0.000 2.258 222 G HA2 -0.244 3.717 3.960 0.002 0.000 0.233 222 G HA3 -0.244 3.717 3.960 0.002 0.000 0.233 222 G C 0.765 175.675 174.900 0.016 0.000 1.006 222 G CA 0.175 45.275 45.100 0.001 0.000 0.620 222 G HN 0.629 nan 8.290 nan 0.000 0.511 223 D N 1.010 121.428 120.400 0.030 0.000 2.347 223 D HA 0.324 4.965 4.640 0.002 0.000 0.213 223 D C 1.722 178.036 176.300 0.024 0.000 0.985 223 D CA 1.442 55.472 54.000 0.050 0.000 0.879 223 D CB 0.017 40.882 40.800 0.108 0.000 0.919 223 D HN 0.675 nan 8.370 nan 0.000 0.526 224 G N -0.410 108.394 108.800 0.006 0.000 3.039 224 G HA2 0.380 4.342 3.960 0.002 0.000 0.159 224 G HA3 0.380 4.342 3.960 0.002 0.000 0.159 224 G C 0.522 175.404 174.900 -0.030 0.000 1.284 224 G CA 0.109 45.203 45.100 -0.011 0.000 0.996 224 G HN 0.081 nan 8.290 nan 0.000 0.592 225 V N -1.922 117.943 119.914 -0.081 0.000 3.380 225 V HA 0.478 4.599 4.120 0.002 0.000 0.307 225 V C 0.547 176.518 176.094 -0.205 0.000 1.434 225 V CA -0.373 61.860 62.300 -0.112 0.000 1.075 225 V CB -0.648 31.128 31.823 -0.077 0.000 0.954 225 V HN 0.381 nan 8.190 nan 0.000 0.444 226 I N 2.289 122.710 120.570 -0.249 0.000 2.496 226 I HA 0.217 4.388 4.170 0.002 0.000 0.285 226 I C 0.364 176.465 176.117 -0.028 0.000 1.080 226 I CA 0.087 61.270 61.300 -0.194 0.000 1.404 226 I CB 0.703 38.601 38.000 -0.169 0.000 1.403 226 I HN 0.082 nan 8.210 nan 0.000 0.539 227 D N 7.103 127.526 120.400 0.039 0.000 2.541 227 D HA 0.066 4.707 4.640 0.002 0.000 0.231 227 D C 1.005 177.344 176.300 0.064 0.000 1.163 227 D CA 0.229 54.260 54.000 0.051 0.000 1.077 227 D CB 0.281 41.118 40.800 0.061 0.000 1.110 227 D HN 0.430 nan 8.370 nan 0.000 0.499 228 L N 2.163 123.420 121.223 0.057 0.000 2.046 228 L HA -0.149 4.192 4.340 0.002 0.000 0.208 228 L C 2.466 179.390 176.870 0.091 0.000 1.077 228 L CA 0.957 55.849 54.840 0.087 0.000 0.747 228 L CB -0.184 41.915 42.059 0.067 0.000 0.896 228 L HN 0.238 nan 8.230 nan 0.000 0.432 229 K N -0.018 120.414 120.400 0.054 0.000 2.057 229 K HA -0.101 4.220 4.320 0.002 0.000 0.206 229 K C 2.184 178.812 176.600 0.046 0.000 1.050 229 K CA 1.244 57.558 56.287 0.044 0.000 0.935 229 K CB -0.520 31.991 32.500 0.018 0.000 0.715 229 K HN 0.391 nan 8.250 nan 0.000 0.439 230 G N 1.802 110.626 108.800 0.040 0.000 2.476 230 G HA2 -0.266 3.695 3.960 0.002 0.000 0.218 230 G HA3 -0.266 3.695 3.960 0.002 0.000 0.218 230 G C 1.525 176.442 174.900 0.028 0.000 1.164 230 G CA 0.954 46.073 45.100 0.031 0.000 0.768 230 G HN 0.155 nan 8.290 nan 0.000 0.560 231 I N 0.097 120.694 120.570 0.044 0.000 2.252 231 I HA -0.114 4.057 4.170 0.002 0.000 0.245 231 I C 2.814 178.927 176.117 -0.006 0.000 1.102 231 I CA 1.200 62.512 61.300 0.021 0.000 1.385 231 I CB -0.158 37.879 38.000 0.062 0.000 1.064 231 I HN 0.078 nan 8.210 nan 0.000 0.414 232 R N 1.440 121.985 120.500 0.075 0.000 2.091 232 R HA -0.136 4.206 4.340 0.002 0.000 0.238 232 R C 2.279 178.605 176.300 0.044 0.000 1.136 232 R CA 1.607 57.771 56.100 0.107 0.000 0.959 232 R CB -0.425 30.004 30.300 0.215 0.000 0.856 232 R HN 0.208 nan 8.270 nan 0.000 0.437 233 R N -0.229 120.293 120.500 0.036 0.000 2.091 233 R HA -0.081 4.260 4.340 0.002 0.000 0.238 233 R C 2.402 178.701 176.300 -0.001 0.000 1.136 233 R CA 1.959 58.073 56.100 0.023 0.000 0.959 233 R CB -0.251 30.061 30.300 0.021 0.000 0.856 233 R HN 0.257 nan 8.270 nan 0.000 0.437 234 R N 0.243 120.731 120.500 -0.019 0.000 2.075 234 R HA -0.071 4.270 4.340 0.002 0.000 0.232 234 R C 2.330 178.594 176.300 -0.060 0.000 1.126 234 R CA 1.255 57.331 56.100 -0.040 0.000 0.963 234 R CB -0.337 29.932 30.300 -0.052 0.000 0.858 234 R HN 0.244 nan 8.270 nan 0.000 0.435 235 I N 0.886 121.405 120.570 -0.085 0.000 2.286 235 I HA -0.243 3.928 4.170 0.002 0.000 0.248 235 I C 2.039 178.114 176.117 -0.070 0.000 1.115 235 I CA 1.441 62.684 61.300 -0.095 0.000 1.392 235 I CB -0.201 37.686 38.000 -0.188 0.000 1.065 235 I HN 0.230 nan 8.210 nan 0.000 0.418 236 E N 0.830 120.982 120.200 -0.081 0.000 2.072 236 E HA -0.154 4.198 4.350 0.002 0.000 0.190 236 E C 2.353 178.876 176.600 -0.128 0.000 0.982 236 E CA 1.109 57.386 56.400 -0.206 0.000 0.803 236 E CB -0.161 29.522 29.700 -0.027 0.000 0.755 236 E HN 0.480 nan 8.360 nan 0.000 0.453 237 A N 1.352 124.155 122.820 -0.029 0.000 1.978 237 A HA -0.105 4.217 4.320 0.002 0.000 0.220 237 A C 2.277 179.855 177.584 -0.010 0.000 1.170 237 A CA 1.567 53.606 52.037 0.003 0.000 0.636 237 A CB -0.446 18.555 19.000 0.002 0.000 0.810 237 A HN 0.273 nan 8.150 nan 0.000 0.448 238 A N -2.008 120.790 122.820 -0.037 0.000 2.206 238 A HA 0.402 4.723 4.320 0.002 0.000 0.211 238 A C 1.739 179.313 177.584 -0.017 0.000 1.158 238 A CA 1.262 53.282 52.037 -0.028 0.000 0.761 238 A CB -0.786 18.189 19.000 -0.043 0.000 0.801 238 A HN 1.877 nan 8.150 nan 0.000 0.473 239 G N -2.289 106.471 108.800 -0.066 0.000 2.144 239 G HA2 -0.215 3.746 3.960 0.002 0.000 0.218 239 G HA3 -0.215 3.746 3.960 0.002 0.000 0.218 239 G C -0.083 174.764 174.900 -0.089 0.000 0.988 239 G CA 0.067 45.144 45.100 -0.038 0.000 0.659 239 G HN 0.769 nan 8.290 nan 0.000 0.522 240 F N 2.395 122.138 119.950 -0.345 0.000 2.404 240 F HA 0.698 5.226 4.527 0.002 0.000 0.354 240 F C 0.873 176.436 175.800 -0.394 0.000 1.122 240 F CA -1.007 56.852 58.000 -0.234 0.000 1.080 240 F CB 0.798 39.727 39.000 -0.118 0.000 1.131 240 F HN 0.127 nan 8.300 nan 0.000 0.471 241 H N 4.204 122.963 119.070 -0.519 0.000 2.785 241 H HA 0.237 4.794 4.556 0.002 0.000 0.268 241 H C 1.028 176.032 175.328 -0.541 0.000 1.153 241 H CA 0.068 55.897 56.048 -0.364 0.000 1.111 241 H CB 0.441 30.102 29.762 -0.167 0.000 1.633 241 H HN 0.742 nan 8.280 nan 0.000 0.576 242 G N 0.891 108.968 108.800 -1.206 0.000 2.684 242 G HA2 0.308 4.269 3.960 0.002 0.000 0.255 242 G HA3 0.308 4.269 3.960 0.002 0.000 0.255 242 G C 0.214 174.988 174.900 -0.209 0.000 1.219 242 G CA 0.033 44.670 45.100 -0.771 0.000 0.901 242 G HN 0.349 nan 8.290 nan 0.000 0.548 243 A N -0.277 122.545 122.820 0.002 0.000 2.462 243 A HA 0.376 4.697 4.320 0.002 0.000 0.243 243 A C 0.551 178.226 177.584 0.152 0.000 1.076 243 A CA -0.008 52.064 52.037 0.059 0.000 0.773 243 A CB 0.158 19.167 19.000 0.014 0.000 1.010 243 A HN 0.644 nan 8.150 nan 0.000 0.493 244 Q N 0.851 120.700 119.800 0.082 0.000 2.295 244 Q HA 0.221 4.562 4.340 0.002 0.000 0.259 244 Q C -0.271 175.682 176.000 -0.078 0.000 0.976 244 Q CA 0.033 55.833 55.803 -0.005 0.000 0.923 244 Q CB 1.146 29.889 28.738 0.008 0.000 1.185 244 Q HN 0.767 nan 8.270 nan 0.000 0.410 245 E N 3.192 123.356 120.200 -0.060 0.000 2.081 245 E HA 0.192 4.543 4.350 0.002 0.000 0.276 245 E C -0.997 175.510 176.600 -0.155 0.000 0.950 245 E CA -0.593 55.742 56.400 -0.109 0.000 0.776 245 E CB 0.938 30.566 29.700 -0.121 0.000 1.094 245 E HN 0.335 nan 8.360 nan 0.000 0.402 246 V N 5.170 124.993 119.914 -0.151 0.000 2.425 246 V HA 0.026 4.147 4.120 0.002 0.000 0.276 246 V C 0.331 176.340 176.094 -0.143 0.000 1.017 246 V CA 0.535 62.745 62.300 -0.149 0.000 1.062 246 V CB 0.455 32.183 31.823 -0.159 0.000 0.997 246 V HN 0.697 nan 8.190 nan 0.000 0.476 247 E N 5.914 126.016 120.200 -0.163 0.000 2.267 247 E HA 0.515 4.867 4.350 0.002 0.000 0.248 247 E C -1.231 175.163 176.600 -0.343 0.000 0.899 247 E CA -0.488 55.806 56.400 -0.177 0.000 0.764 247 E CB 1.054 30.659 29.700 -0.158 0.000 1.227 247 E HN 0.679 nan 8.360 nan 0.000 0.421 248 I N 4.621 125.026 120.570 -0.276 0.000 2.418 248 I HA 0.326 4.497 4.170 0.002 0.000 0.287 248 I C -1.067 174.897 176.117 -0.254 0.000 1.008 248 I CA -0.901 60.186 61.300 -0.355 0.000 1.104 248 I CB 0.988 38.817 38.000 -0.285 0.000 1.264 248 I HN 0.418 nan 8.210 nan 0.000 0.438 249 F N 4.400 124.119 119.950 -0.385 0.000 2.361 249 F HA 0.410 4.938 4.527 0.002 0.000 0.364 249 F C 0.612 175.855 175.800 -0.928 0.000 1.117 249 F CA -1.216 56.342 58.000 -0.737 0.000 1.071 249 F CB 1.428 40.183 39.000 -0.409 0.000 1.188 249 F HN 0.242 nan 8.300 nan 0.000 0.464 250 S N 2.049 116.989 115.700 -1.266 0.000 2.389 250 S HA 0.591 5.062 4.470 0.002 0.000 0.201 250 S C 0.819 175.050 174.600 -0.615 0.000 1.422 250 S CA -0.050 57.751 58.200 -0.665 0.000 1.216 250 S CB 0.389 63.476 63.200 -0.189 0.000 1.130 250 S HN 0.706 nan 8.310 nan 0.000 0.465 251 A N 2.587 125.161 122.820 -0.410 0.000 1.933 251 A HA -0.027 4.294 4.320 0.002 0.000 0.218 251 A C 1.517 179.126 177.584 0.041 0.000 1.175 251 A CA 1.566 53.616 52.037 0.021 0.000 0.628 251 A CB -0.172 18.872 19.000 0.074 0.000 0.814 251 A HN 0.715 nan 8.150 nan 0.000 0.444 252 D N -2.128 118.234 120.400 -0.064 0.000 2.398 252 D HA 0.069 4.710 4.640 0.002 0.000 0.210 252 D C 0.859 177.074 176.300 -0.142 0.000 1.094 252 D CA 0.110 54.066 54.000 -0.073 0.000 0.839 252 D CB 0.316 41.071 40.800 -0.076 0.000 0.963 252 D HN 0.432 nan 8.370 nan 0.000 0.506 253 N N -0.643 117.935 118.700 -0.203 0.000 3.379 253 N HA -0.007 4.734 4.740 0.002 0.000 0.197 253 N C 1.016 176.312 175.510 -0.358 0.000 1.350 253 N CA 0.109 52.917 53.050 -0.403 0.000 1.140 253 N CB -0.524 37.582 38.487 -0.636 0.000 1.164 253 N HN -0.078 nan 8.380 nan 0.000 0.627 254 W N 0.202 121.458 121.300 -0.074 0.000 2.374 254 W HA 0.020 4.681 4.660 0.002 0.000 0.288 254 W C 1.359 177.956 176.519 0.129 0.000 1.218 254 W CA 0.046 57.380 57.345 -0.018 0.000 1.245 254 W CB -0.328 29.088 29.460 -0.073 0.000 1.126 254 W HN 0.298 nan 8.180 nan 0.000 0.545 255 W N 0.536 121.913 121.300 0.127 0.000 2.699 255 W HA 0.014 4.676 4.660 0.003 0.000 0.249 255 W C 1.439 177.968 176.519 0.016 0.000 1.280 255 W CA 0.371 57.753 57.345 0.061 0.000 1.345 255 W CB -0.807 28.669 29.460 0.028 0.000 1.128 255 W HN 0.007 nan 8.180 nan 0.000 0.642 256 K N -0.389 120.126 120.400 0.191 0.000 2.374 256 K HA 0.110 4.432 4.320 0.002 0.000 0.196 256 K C 0.777 177.405 176.600 0.048 0.000 1.023 256 K CA 0.111 56.447 56.287 0.082 0.000 1.103 256 K CB 0.494 33.008 32.500 0.022 0.000 0.848 256 K HN -0.093 nan 8.250 nan 0.000 0.528 257 R N 1.250 121.798 120.500 0.079 0.000 2.573 257 R HA 0.265 4.606 4.340 0.002 0.000 0.272 257 R C -2.637 173.719 176.300 0.094 0.000 1.009 257 R CA -2.147 53.995 56.100 0.070 0.000 1.059 257 R CB 0.344 30.702 30.300 0.096 0.000 1.112 257 R HN -0.175 nan 8.270 nan 0.000 0.517 258 P HA -0.041 nan 4.420 nan 0.000 0.265 258 P C -0.041 177.309 177.300 0.083 0.000 1.193 258 P CA 0.345 63.485 63.100 0.066 0.000 0.765 258 P CB 0.723 32.457 31.700 0.057 0.000 0.823 259 A N 3.229 126.088 122.820 0.065 0.000 1.948 259 A HA -0.269 4.052 4.320 0.002 0.000 0.220 259 A C 1.983 179.583 177.584 0.026 0.000 1.177 259 A CA 2.300 54.369 52.037 0.052 0.000 0.636 259 A CB -1.469 17.548 19.000 0.029 0.000 0.815 259 A HN 0.598 nan 8.150 nan 0.000 0.449 260 D N -0.828 119.601 120.400 0.049 0.000 2.123 260 D HA -0.214 4.427 4.640 0.002 0.000 0.196 260 D C 1.969 178.280 176.300 0.019 0.000 0.992 260 D CA 1.620 55.664 54.000 0.073 0.000 0.833 260 D CB -0.133 40.755 40.800 0.147 0.000 0.954 260 D HN 0.639 nan 8.370 nan 0.000 0.455 261 E N -0.583 119.655 120.200 0.064 0.000 2.106 261 E HA -0.140 4.211 4.350 0.002 0.000 0.192 261 E C 2.063 178.715 176.600 0.086 0.000 0.984 261 E CA 0.791 57.245 56.400 0.089 0.000 0.806 261 E CB 0.190 29.965 29.700 0.125 0.000 0.750 261 E HN 0.201 nan 8.360 nan 0.000 0.458 262 V N 1.643 121.612 119.914 0.091 0.000 2.270 262 V HA -0.260 3.862 4.120 0.002 0.000 0.245 262 V C 2.426 178.433 176.094 -0.143 0.000 1.043 262 V CA 1.250 63.578 62.300 0.047 0.000 1.014 262 V CB -0.396 31.500 31.823 0.122 0.000 0.645 262 V HN 0.365 nan 8.190 nan 0.000 0.447 263 I N 0.740 121.196 120.570 -0.190 0.000 2.286 263 I HA -0.199 3.972 4.170 0.002 0.000 0.248 263 I C 2.673 178.556 176.117 -0.390 0.000 1.115 263 I CA 1.914 63.023 61.300 -0.318 0.000 1.392 263 I CB -1.648 36.117 38.000 -0.392 0.000 1.065 263 I HN 0.318 nan 8.210 nan 0.000 0.418 264 A N 0.566 123.150 122.820 -0.393 0.000 1.898 264 A HA -0.161 4.161 4.320 0.002 0.000 0.216 264 A C 2.423 179.964 177.584 -0.072 0.000 1.181 264 A CA 2.183 54.117 52.037 -0.173 0.000 0.620 264 A CB -1.008 18.005 19.000 0.021 0.000 0.819 264 A HN 0.403 nan 8.150 nan 0.000 0.442 265 T N -0.586 113.918 114.554 -0.082 0.000 2.746 265 T HA -0.199 4.152 4.350 0.002 0.000 0.267 265 T C 1.904 176.514 174.700 -0.150 0.000 1.039 265 T CA 1.566 63.610 62.100 -0.093 0.000 1.142 265 T CB -0.753 68.038 68.868 -0.128 0.000 0.866 265 T HN 0.569 nan 8.240 nan 0.000 0.444 266 C N 1.088 120.263 119.300 -0.207 0.000 2.413 266 C HA -0.048 4.413 4.460 0.002 0.000 0.276 266 C C 2.876 177.830 174.990 -0.061 0.000 1.248 266 C CA 0.284 59.196 59.018 -0.177 0.000 1.742 266 C CB -1.255 26.361 27.740 -0.207 0.000 2.017 266 C HN 0.377 nan 8.230 nan 0.000 0.481 267 V N 0.632 120.518 119.914 -0.047 0.000 2.295 267 V HA -0.220 3.901 4.120 0.002 0.000 0.246 267 V C 2.432 178.582 176.094 0.093 0.000 1.049 267 V CA 2.417 64.746 62.300 0.048 0.000 1.024 267 V CB -0.739 31.113 31.823 0.049 0.000 0.648 267 V HN 0.546 nan 8.190 nan 0.000 0.447 268 E N 0.185 120.408 120.200 0.038 0.000 2.051 268 E HA -0.194 4.157 4.350 0.002 0.000 0.192 268 E C 2.410 179.023 176.600 0.021 0.000 0.991 268 E CA 1.188 57.607 56.400 0.032 0.000 0.799 268 E CB -0.080 29.633 29.700 0.023 0.000 0.748 268 E HN 0.309 nan 8.360 nan 0.000 0.449 269 R N -0.441 120.062 120.500 0.005 0.000 2.092 269 R HA -0.130 4.212 4.340 0.002 0.000 0.231 269 R C 2.315 178.627 176.300 0.020 0.000 1.119 269 R CA 1.332 57.428 56.100 -0.007 0.000 0.970 269 R CB -1.194 29.077 30.300 -0.049 0.000 0.864 269 R HN 0.389 nan 8.270 nan 0.000 0.440 270 Y N 2.105 122.369 120.300 -0.061 0.000 2.165 270 Y HA -0.207 4.344 4.550 0.002 0.000 0.286 270 Y C 2.195 178.082 175.900 -0.021 0.000 1.155 270 Y CA 1.626 59.699 58.100 -0.045 0.000 1.164 270 Y CB -0.090 38.340 38.460 -0.051 0.000 0.978 270 Y HN -0.098 nan 8.280 nan 0.000 0.513 271 R N -0.385 120.023 120.500 -0.153 0.000 2.090 271 R HA -0.134 4.207 4.340 0.002 0.000 0.228 271 R C 1.931 178.138 176.300 -0.154 0.000 1.110 271 R CA 1.330 57.308 56.100 -0.203 0.000 0.973 271 R CB -0.388 29.890 30.300 -0.037 0.000 0.869 271 R HN 0.325 nan 8.270 nan 0.000 0.440 272 N N -0.148 118.499 118.700 -0.088 0.000 2.336 272 N HA -0.046 4.695 4.740 0.002 0.000 0.177 272 N C 1.014 176.487 175.510 -0.062 0.000 1.018 272 N CA 0.932 53.946 53.050 -0.059 0.000 0.878 272 N CB 0.219 38.690 38.487 -0.026 0.000 0.997 272 N HN 0.118 nan 8.380 nan 0.000 0.433 273 C N -1.607 117.653 119.300 -0.066 0.000 3.230 273 C HA 0.423 4.884 4.460 0.002 0.000 0.300 273 C C 2.077 177.039 174.990 -0.047 0.000 1.292 273 C CA -0.534 58.458 59.018 -0.043 0.000 1.707 273 C CB -0.837 26.890 27.740 -0.022 0.000 2.181 273 C HN 0.571 nan 8.230 nan 0.000 0.655 274 C N -0.078 119.163 119.300 -0.099 0.000 2.628 274 C HA 0.125 4.586 4.460 0.002 0.000 0.393 274 C C 0.882 175.822 174.990 -0.083 0.000 1.328 274 C CA -0.108 58.873 59.018 -0.062 0.000 2.079 274 C CB -0.760 26.983 27.740 0.005 0.000 2.663 274 C HN 0.559 nan 8.230 nan 0.000 0.557 275 E N 1.361 121.426 120.200 -0.224 0.000 2.384 275 E HA 0.396 4.748 4.350 0.002 0.000 0.266 275 E C 0.376 176.946 176.600 -0.050 0.000 1.012 275 E CA 0.065 56.363 56.400 -0.170 0.000 0.901 275 E CB 0.682 30.221 29.700 -0.268 0.000 0.967 275 E HN 0.561 nan 8.360 nan 0.000 0.435 276 G N 0.000 108.806 108.800 0.010 0.000 5.446 276 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 276 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 276 G CA 0.000 45.118 45.100 0.031 0.000 0.502 276 G HN 0.000 nan 8.290 nan 0.000 0.925