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 3exg_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQVTVRDAIN QGMDEELERD EKVFLLGEEV AQYDGAYKVS RGLWKKYGDK DATA SEQUENCE RIIDTPISEM GFAGIAVGAA MAGLRPICEF MTFNFSMQAI DQVINSAAKT DATA SEQUENCE YYMSGGLQPV PIVFRGPNGA SAGVAAQHSQ CFAAWYGHCP GLKVVSPWNS DATA SEQUENCE EDAKGLIKSA IRDNNPVVVL ENELMYGVPF EFPPEAQSKD FLIPIGKAKI DATA SEQUENCE ERQGTHITVV SHSRPVGHCL EAAAVLSKEG VECEVINMRT IRPMDMETIE DATA SEQUENCE ASVMKTNHLV TVEGGWPQFG VGAEICARIM EGPAFNFLDA PAVRVTGADV DATA SEQUENCE PMPYAKILED NSIPQVKDII FAIKKTLNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.912 176.870 0.071 0.000 1.165 1 L CA 0.000 54.874 54.840 0.057 0.000 0.813 1 L CB 0.000 42.110 42.059 0.085 0.000 0.961 2 Q N 2.125 121.942 119.800 0.028 0.000 2.304 2 Q HA 0.718 5.058 4.340 -0.000 0.000 0.270 2 Q C -1.029 174.930 176.000 -0.069 0.000 1.035 2 Q CA -0.555 55.251 55.803 0.004 0.000 0.781 2 Q CB 3.299 32.027 28.738 -0.017 0.000 1.261 2 Q HN 0.499 nan 8.270 nan 0.000 0.444 3 V N -0.456 119.373 119.914 -0.142 0.000 2.656 3 V HA 0.709 4.829 4.120 -0.000 0.000 0.307 3 V C 0.126 176.111 176.094 -0.182 0.000 1.051 3 V CA -0.659 61.477 62.300 -0.273 0.000 0.893 3 V CB 1.508 32.925 31.823 -0.675 0.000 0.999 3 V HN 0.822 nan 8.190 nan 0.000 0.426 4 T N 1.404 115.882 114.554 -0.126 0.000 2.788 4 T HA 0.404 4.754 4.350 -0.000 0.000 0.287 4 T C 1.159 175.846 174.700 -0.022 0.000 1.007 4 T CA 0.215 62.291 62.100 -0.040 0.000 1.005 4 T CB 1.432 70.287 68.868 -0.021 0.000 1.012 4 T HN 0.675 nan 8.240 nan 0.000 0.530 5 V N 1.186 121.146 119.914 0.077 0.000 2.307 5 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 5 V C 2.990 179.110 176.094 0.044 0.000 1.045 5 V CA 2.119 64.469 62.300 0.083 0.000 1.024 5 V CB -1.087 30.829 31.823 0.156 0.000 0.651 5 V HN 0.969 nan 8.190 nan 0.000 0.449 6 R N 0.487 121.012 120.500 0.042 0.000 2.191 6 R HA -0.298 4.042 4.340 -0.000 0.000 0.248 6 R C 1.958 178.190 176.300 -0.113 0.000 1.127 6 R CA 2.744 58.765 56.100 -0.131 0.000 0.943 6 R CB -0.623 29.600 30.300 -0.130 0.000 0.891 6 R HN 0.530 nan 8.270 nan 0.000 0.439 7 D N -0.209 120.131 120.400 -0.100 0.000 2.178 7 D HA -0.100 4.540 4.640 -0.000 0.000 0.202 7 D C 1.771 177.991 176.300 -0.133 0.000 0.974 7 D CA 1.384 55.314 54.000 -0.117 0.000 0.841 7 D CB -0.287 40.424 40.800 -0.147 0.000 0.953 7 D HN 0.494 nan 8.370 nan 0.000 0.478 8 A N 0.863 123.586 122.820 -0.163 0.000 1.902 8 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 8 A C 2.342 179.923 177.584 -0.005 0.000 1.181 8 A CA 0.868 52.826 52.037 -0.133 0.000 0.623 8 A CB -0.621 18.318 19.000 -0.101 0.000 0.818 8 A HN 0.199 nan 8.150 nan 0.000 0.443 9 I N -0.200 120.366 120.570 -0.006 0.000 2.252 9 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 9 I C 2.453 178.572 176.117 0.002 0.000 1.102 9 I CA 1.374 62.685 61.300 0.018 0.000 1.385 9 I CB -0.559 37.451 38.000 0.016 0.000 1.064 9 I HN 0.429 nan 8.210 nan 0.000 0.414 10 N N 1.139 119.823 118.700 -0.026 0.000 2.205 10 N HA -0.238 4.502 4.740 -0.000 0.000 0.186 10 N C 1.896 177.412 175.510 0.011 0.000 1.015 10 N CA 1.579 54.621 53.050 -0.013 0.000 0.862 10 N CB 0.043 38.514 38.487 -0.026 0.000 0.986 10 N HN 0.473 nan 8.380 nan 0.000 0.429 11 Q N -0.210 119.597 119.800 0.010 0.000 2.020 11 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 11 Q C 2.096 178.131 176.000 0.058 0.000 0.982 11 Q CA 1.701 57.528 55.803 0.039 0.000 0.838 11 Q CB -0.505 28.263 28.738 0.050 0.000 0.899 11 Q HN 0.463 nan 8.270 nan 0.000 0.423 12 G N 0.686 109.526 108.800 0.067 0.000 2.505 12 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.220 12 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.220 12 G C 1.333 176.254 174.900 0.035 0.000 1.145 12 G CA 1.349 46.492 45.100 0.072 0.000 0.761 12 G HN 0.270 nan 8.290 nan 0.000 0.571 13 M N -0.085 119.523 119.600 0.014 0.000 2.236 13 M HA 0.060 4.539 4.480 -0.000 0.000 0.266 13 M C 2.098 178.380 176.300 -0.031 0.000 1.070 13 M CA 1.096 56.381 55.300 -0.024 0.000 1.137 13 M CB -0.348 32.229 32.600 -0.038 0.000 1.378 13 M HN 0.054 nan 8.290 nan 0.000 0.426 14 D N 1.315 121.728 120.400 0.022 0.000 2.123 14 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 14 D C 1.669 178.021 176.300 0.087 0.000 0.992 14 D CA 1.491 55.542 54.000 0.084 0.000 0.833 14 D CB 0.062 40.933 40.800 0.118 0.000 0.954 14 D HN 0.444 nan 8.370 nan 0.000 0.455 15 E N -0.169 120.069 120.200 0.064 0.000 2.152 15 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 15 E C 2.036 178.658 176.600 0.037 0.000 0.983 15 E CA 0.577 57.015 56.400 0.064 0.000 0.818 15 E CB 0.088 29.828 29.700 0.067 0.000 0.758 15 E HN 0.209 nan 8.360 nan 0.000 0.467 16 E N 0.949 121.153 120.200 0.006 0.000 2.046 16 E HA -0.087 4.262 4.350 -0.000 0.000 0.190 16 E C 2.209 178.777 176.600 -0.053 0.000 0.982 16 E CA 0.632 57.020 56.400 -0.021 0.000 0.800 16 E CB -0.205 29.472 29.700 -0.037 0.000 0.756 16 E HN 0.273 nan 8.360 nan 0.000 0.449 17 L N 0.688 121.838 121.223 -0.122 0.000 2.131 17 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 17 L C 2.515 179.302 176.870 -0.137 0.000 1.092 17 L CA 1.173 55.852 54.840 -0.268 0.000 0.759 17 L CB -0.201 41.442 42.059 -0.694 0.000 0.903 17 L HN 0.179 nan 8.230 nan 0.000 0.435 18 E N 0.257 120.486 120.200 0.047 0.000 2.008 18 E HA -0.265 4.085 4.350 -0.000 0.000 0.191 18 E C 2.272 178.923 176.600 0.086 0.000 0.986 18 E CA 0.940 57.446 56.400 0.176 0.000 0.807 18 E CB 0.009 29.818 29.700 0.181 0.000 0.766 18 E HN 0.221 nan 8.360 nan 0.000 0.450 19 R N 0.401 120.933 120.500 0.053 0.000 2.153 19 R HA -0.184 4.156 4.340 -0.000 0.000 0.252 19 R C -0.198 176.116 176.300 0.023 0.000 1.158 19 R CA 1.828 57.948 56.100 0.033 0.000 0.975 19 R CB 0.052 30.366 30.300 0.023 0.000 0.871 19 R HN 0.029 nan 8.270 nan 0.000 0.450 20 D N -0.475 119.932 120.400 0.013 0.000 2.686 20 D HA -0.006 4.634 4.640 -0.000 0.000 0.249 20 D C 0.050 176.357 176.300 0.013 0.000 1.260 20 D CA -0.444 53.562 54.000 0.010 0.000 0.910 20 D CB 1.525 42.325 40.800 -0.001 0.000 1.323 20 D HN 0.259 nan 8.370 nan 0.000 0.561 21 E N 3.873 124.089 120.200 0.026 0.000 2.435 21 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 21 E C 0.635 177.262 176.600 0.044 0.000 1.029 21 E CA 0.331 56.752 56.400 0.034 0.000 0.865 21 E CB 0.070 29.793 29.700 0.038 0.000 0.833 21 E HN 0.383 nan 8.360 nan 0.000 0.510 22 K N 0.861 121.288 120.400 0.045 0.000 2.211 22 K HA -0.009 4.311 4.320 -0.000 0.000 0.204 22 K C 0.680 177.358 176.600 0.130 0.000 1.047 22 K CA 0.561 56.892 56.287 0.073 0.000 0.935 22 K CB -0.092 32.434 32.500 0.044 0.000 0.728 22 K HN 0.068 nan 8.250 nan 0.000 0.452 23 V N 2.570 122.526 119.914 0.069 0.000 2.546 23 V HA 0.201 4.321 4.120 -0.000 0.000 0.284 23 V C -0.198 175.957 176.094 0.101 0.000 1.050 23 V CA -0.369 61.943 62.300 0.020 0.000 0.981 23 V CB 0.285 32.072 31.823 -0.060 0.000 0.990 23 V HN 0.176 nan 8.190 nan 0.000 0.474 24 F N 4.101 123.986 119.950 -0.107 0.000 2.654 24 F HA 0.799 5.326 4.527 -0.000 0.000 0.308 24 F C -1.490 174.245 175.800 -0.108 0.000 1.108 24 F CA -1.478 56.458 58.000 -0.107 0.000 0.957 24 F CB 1.487 40.444 39.000 -0.071 0.000 1.309 24 F HN 0.382 nan 8.300 nan 0.000 0.446 25 L N 4.681 125.914 121.223 0.015 0.000 2.325 25 L HA 0.896 5.236 4.340 -0.000 0.000 0.278 25 L C -1.231 175.634 176.870 -0.009 0.000 1.023 25 L CA -0.894 53.881 54.840 -0.109 0.000 0.811 25 L CB 1.769 43.789 42.059 -0.066 0.000 1.249 25 L HN 0.929 nan 8.230 nan 0.000 0.431 26 L N 2.128 123.274 121.223 -0.129 0.000 2.518 26 L HA 1.111 5.451 4.340 -0.000 0.000 0.257 26 L C -0.587 176.098 176.870 -0.309 0.000 0.980 26 L CA -0.130 54.633 54.840 -0.128 0.000 0.837 26 L CB 1.839 43.888 42.059 -0.016 0.000 1.410 26 L HN 0.862 nan 8.230 nan 0.000 0.410 27 G N 1.137 109.682 108.800 -0.425 0.000 2.323 27 G HA2 0.263 4.223 3.960 -0.000 0.000 0.291 27 G HA3 0.263 4.223 3.960 -0.000 0.000 0.291 27 G C -1.955 172.643 174.900 -0.502 0.000 1.278 27 G CA -0.811 43.894 45.100 -0.657 0.000 0.860 27 G HN 0.774 nan 8.290 nan 0.000 0.504 28 E N 1.060 121.039 120.200 -0.368 0.000 2.259 28 E HA 0.459 4.809 4.350 -0.000 0.000 0.281 28 E C -0.255 176.237 176.600 -0.180 0.000 1.027 28 E CA -0.129 56.137 56.400 -0.224 0.000 0.838 28 E CB 0.976 30.599 29.700 -0.127 0.000 1.066 28 E HN 0.587 nan 8.360 nan 0.000 0.401 29 E N 0.316 120.404 120.200 -0.186 0.000 2.722 29 E HA -0.249 4.101 4.350 -0.000 0.000 0.265 29 E C 0.930 177.478 176.600 -0.086 0.000 1.081 29 E CA 0.573 56.865 56.400 -0.180 0.000 0.781 29 E CB -1.902 27.589 29.700 -0.349 0.000 1.372 29 E HN 0.491 nan 8.360 nan 0.000 0.423 30 V N -3.900 115.963 119.914 -0.086 0.000 2.788 30 V HA 0.184 4.304 4.120 -0.000 0.000 0.251 30 V C 1.827 177.927 176.094 0.010 0.000 1.068 30 V CA 1.367 63.647 62.300 -0.034 0.000 1.090 30 V CB 0.000 31.789 31.823 -0.057 0.000 0.710 30 V HN 0.386 nan 8.190 nan 0.000 0.467 31 A N 0.379 123.175 122.820 -0.042 0.000 2.901 31 A HA 0.119 4.439 4.320 -0.000 0.000 0.212 31 A C 2.084 179.577 177.584 -0.151 0.000 2.026 31 A CA 0.920 52.919 52.037 -0.062 0.000 0.806 31 A CB -0.646 18.195 19.000 -0.264 0.000 1.353 31 A HN 0.396 nan 8.150 nan 0.000 0.496 32 Q N -1.728 117.758 119.800 -0.522 0.000 2.181 32 Q HA -0.188 4.152 4.340 -0.000 0.000 0.205 32 Q C 1.693 177.601 176.000 -0.153 0.000 0.980 32 Q CA 1.826 57.309 55.803 -0.533 0.000 0.862 32 Q CB -0.247 28.102 28.738 -0.649 0.000 0.905 32 Q HN 0.725 nan 8.270 nan 0.000 0.429 33 Y N 0.720 120.908 120.300 -0.186 0.000 2.583 33 Y HA -0.149 4.401 4.550 -0.000 0.000 0.293 33 Y C 0.274 176.140 175.900 -0.057 0.000 1.157 33 Y CA 0.784 58.818 58.100 -0.110 0.000 1.315 33 Y CB 0.461 38.852 38.460 -0.115 0.000 1.021 33 Y HN 0.160 nan 8.280 nan 0.000 0.536 34 D N -0.626 119.839 120.400 0.108 0.000 3.006 34 D HA -0.152 4.488 4.640 -0.000 0.000 0.205 34 D C 0.460 176.824 176.300 0.107 0.000 1.075 34 D CA 1.344 55.403 54.000 0.097 0.000 1.000 34 D CB -1.280 39.549 40.800 0.050 0.000 1.097 34 D HN 0.586 nan 8.370 nan 0.000 0.426 35 G N -1.070 107.811 108.800 0.134 0.000 2.640 35 G HA2 0.267 4.227 3.960 -0.000 0.000 0.686 35 G HA3 0.267 4.227 3.960 -0.000 0.000 0.686 35 G C 0.736 175.677 174.900 0.069 0.000 1.229 35 G CA 0.244 45.393 45.100 0.082 0.000 0.796 35 G HN 0.614 nan 8.290 nan 0.000 0.654 36 A N 0.572 123.366 122.820 -0.044 0.000 1.972 36 A HA 0.200 4.520 4.320 -0.000 0.000 0.219 36 A C 1.337 178.690 177.584 -0.385 0.000 1.169 36 A CA 2.344 54.217 52.037 -0.274 0.000 0.635 36 A CB -0.197 18.598 19.000 -0.341 0.000 0.810 36 A HN 1.292 nan 8.150 nan 0.000 0.446 37 Y N -1.441 118.913 120.300 0.090 0.000 2.715 37 Y HA 0.265 4.815 4.550 -0.000 0.000 0.255 37 Y C 0.247 176.141 175.900 -0.009 0.000 1.139 37 Y CA -0.836 57.322 58.100 0.097 0.000 1.151 37 Y CB 0.732 39.326 38.460 0.225 0.000 1.201 37 Y HN 0.110 nan 8.280 nan 0.000 0.556 38 K N -0.936 119.525 120.400 0.102 0.000 3.069 38 K HA -0.181 4.139 4.320 -0.000 0.000 0.267 38 K C 0.738 177.325 176.600 -0.022 0.000 1.082 38 K CA 0.736 57.051 56.287 0.048 0.000 0.782 38 K CB -2.119 30.409 32.500 0.046 0.000 1.230 38 K HN 0.360 nan 8.250 nan 0.000 0.488 39 V N -0.061 119.823 119.914 -0.049 0.000 2.951 39 V HA -0.093 4.027 4.120 -0.000 0.000 0.255 39 V C 1.558 177.625 176.094 -0.045 0.000 1.088 39 V CA 1.911 64.133 62.300 -0.129 0.000 1.109 39 V CB 0.064 31.766 31.823 -0.201 0.000 0.724 39 V HN 0.529 nan 8.190 nan 0.000 0.471 40 S N -0.031 115.671 115.700 0.004 0.000 2.562 40 S HA 0.246 4.715 4.470 -0.000 0.000 0.246 40 S C 0.569 175.206 174.600 0.061 0.000 1.056 40 S CA -0.540 57.679 58.200 0.032 0.000 1.042 40 S CB -0.301 62.924 63.200 0.041 0.000 0.822 40 S HN 0.538 nan 8.310 nan 0.000 0.465 41 R N 1.406 121.931 120.500 0.041 0.000 2.502 41 R HA 0.320 4.660 4.340 -0.000 0.000 0.292 41 R C 1.257 177.599 176.300 0.070 0.000 0.998 41 R CA 1.472 57.604 56.100 0.052 0.000 1.056 41 R CB -0.553 29.763 30.300 0.026 0.000 0.939 41 R HN 0.657 nan 8.270 nan 0.000 0.411 42 G N 3.500 112.360 108.800 0.099 0.000 2.184 42 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.264 42 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.264 42 G C 0.345 175.324 174.900 0.130 0.000 0.975 42 G CA 0.256 45.417 45.100 0.102 0.000 0.642 42 G HN 0.518 nan 8.290 nan 0.000 0.536 43 L N -1.208 120.121 121.223 0.176 0.000 2.044 43 L HA 0.234 4.574 4.340 -0.000 0.000 0.205 43 L C 2.445 179.485 176.870 0.283 0.000 1.075 43 L CA 2.244 57.229 54.840 0.242 0.000 0.747 43 L CB -1.226 40.951 42.059 0.196 0.000 0.903 43 L HN 0.508 nan 8.230 nan 0.000 0.435 44 W N 1.163 122.522 121.300 0.097 0.000 2.317 44 W HA -0.312 4.348 4.660 -0.000 0.000 0.318 44 W C 2.708 179.262 176.519 0.057 0.000 1.227 44 W CA 2.255 59.647 57.345 0.079 0.000 1.269 44 W CB -0.249 29.239 29.460 0.046 0.000 1.155 44 W HN 0.027 nan 8.180 nan 0.000 0.484 45 K N 0.175 120.553 120.400 -0.036 0.000 2.089 45 K HA -0.293 4.027 4.320 -0.000 0.000 0.210 45 K C 2.272 178.679 176.600 -0.321 0.000 1.048 45 K CA 2.429 58.536 56.287 -0.299 0.000 0.926 45 K CB -0.378 32.096 32.500 -0.044 0.000 0.714 45 K HN 0.214 nan 8.250 nan 0.000 0.448 46 K N -1.141 119.142 120.400 -0.195 0.000 2.128 46 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 46 K C 1.329 177.685 176.600 -0.407 0.000 1.050 46 K CA 1.003 57.106 56.287 -0.306 0.000 0.966 46 K CB 0.116 32.419 32.500 -0.328 0.000 0.759 46 K HN 0.129 nan 8.250 nan 0.000 0.454 47 Y N 0.117 120.342 120.300 -0.125 0.000 2.458 47 Y HA 0.274 4.824 4.550 -0.000 0.000 0.254 47 Y C 0.917 176.740 175.900 -0.128 0.000 1.120 47 Y CA 0.429 58.474 58.100 -0.092 0.000 1.282 47 Y CB 1.220 39.667 38.460 -0.022 0.000 1.109 47 Y HN 0.354 nan 8.280 nan 0.000 0.526 48 G N 0.247 108.968 108.800 -0.132 0.000 2.655 48 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.680 48 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.680 48 G C -0.234 174.681 174.900 0.025 0.000 1.302 48 G CA -0.235 44.730 45.100 -0.224 0.000 0.872 48 G HN 0.088 nan 8.290 nan 0.000 0.540 49 D N -0.234 120.248 120.400 0.136 0.000 2.190 49 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 49 D C 2.273 178.658 176.300 0.142 0.000 0.992 49 D CA 1.799 55.960 54.000 0.269 0.000 0.854 49 D CB 0.029 40.938 40.800 0.181 0.000 0.936 49 D HN 0.628 nan 8.370 nan 0.000 0.462 50 K N -0.056 120.387 120.400 0.073 0.000 2.116 50 K HA 0.008 4.328 4.320 -0.000 0.000 0.203 50 K C 1.697 178.296 176.600 -0.002 0.000 1.052 50 K CA 0.710 57.002 56.287 0.009 0.000 0.952 50 K CB 0.357 32.851 32.500 -0.011 0.000 0.729 50 K HN -0.126 nan 8.250 nan 0.000 0.446 51 R N 0.178 120.722 120.500 0.072 0.000 2.237 51 R HA 0.206 4.546 4.340 -0.000 0.000 0.195 51 R C 0.015 176.411 176.300 0.160 0.000 0.956 51 R CA 0.268 56.430 56.100 0.102 0.000 1.029 51 R CB 0.625 30.982 30.300 0.096 0.000 0.972 51 R HN 0.194 nan 8.270 nan 0.000 0.493 52 I N 2.353 123.038 120.570 0.191 0.000 2.495 52 I HA 0.363 4.533 4.170 -0.000 0.000 0.277 52 I C -0.461 175.771 176.117 0.192 0.000 1.045 52 I CA -0.771 60.652 61.300 0.204 0.000 1.135 52 I CB 1.218 39.387 38.000 0.281 0.000 1.241 52 I HN -0.132 nan 8.210 nan 0.000 0.469 53 I N 4.233 124.871 120.570 0.114 0.000 2.359 53 I HA 0.254 4.424 4.170 -0.000 0.000 0.284 53 I C 0.136 176.224 176.117 -0.049 0.000 1.018 53 I CA -0.619 60.709 61.300 0.047 0.000 1.173 53 I CB 1.230 39.263 38.000 0.055 0.000 1.326 53 I HN 0.318 nan 8.210 nan 0.000 0.462 54 D N 5.040 125.390 120.400 -0.084 0.000 2.493 54 D HA 0.080 4.720 4.640 -0.000 0.000 0.240 54 D C 0.407 176.626 176.300 -0.135 0.000 1.142 54 D CA 0.664 54.581 54.000 -0.138 0.000 0.872 54 D CB 1.167 41.873 40.800 -0.158 0.000 1.173 54 D HN 0.604 nan 8.370 nan 0.000 0.467 55 T N 0.033 114.471 114.554 -0.194 0.000 2.932 55 T HA 0.666 5.016 4.350 -0.000 0.000 0.289 55 T C -2.528 172.126 174.700 -0.076 0.000 1.039 55 T CA -1.664 60.342 62.100 -0.157 0.000 1.024 55 T CB 2.205 70.849 68.868 -0.372 0.000 1.090 55 T HN 0.060 nan 8.240 nan 0.000 0.496 56 P HA 0.307 nan 4.420 nan 0.000 0.274 56 P C -0.112 177.268 177.300 0.134 0.000 1.260 56 P CA -0.613 62.515 63.100 0.047 0.000 0.793 56 P CB 0.495 32.230 31.700 0.059 0.000 1.048 57 I N 0.688 121.308 120.570 0.085 0.000 2.366 57 I HA 0.019 4.189 4.170 -0.000 0.000 0.302 57 I C 0.383 176.551 176.117 0.086 0.000 1.194 57 I CA 0.795 62.152 61.300 0.095 0.000 1.667 57 I CB -0.918 37.073 38.000 -0.016 0.000 1.501 57 I HN 0.130 nan 8.210 nan 0.000 0.776 58 S N 3.084 118.878 115.700 0.157 0.000 2.407 58 S HA 0.177 4.647 4.470 -0.000 0.000 0.166 58 S C 0.832 175.188 174.600 -0.407 0.000 1.445 58 S CA -0.528 57.663 58.200 -0.016 0.000 1.260 58 S CB 0.443 63.693 63.200 0.083 0.000 1.401 58 S HN 0.476 nan 8.310 nan 0.000 0.379 59 E N 1.541 121.427 120.200 -0.524 0.000 2.023 59 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 59 E C 1.889 178.142 176.600 -0.578 0.000 1.003 59 E CA 1.391 57.254 56.400 -0.895 0.000 0.809 59 E CB -0.163 29.383 29.700 -0.257 0.000 0.755 59 E HN 0.556 nan 8.360 nan 0.000 0.449 60 M N 0.006 119.452 119.600 -0.257 0.000 2.267 60 M HA -0.064 4.416 4.480 -0.000 0.000 0.263 60 M C 1.803 178.034 176.300 -0.115 0.000 1.063 60 M CA 1.999 57.222 55.300 -0.128 0.000 1.090 60 M CB -0.497 32.063 32.600 -0.066 0.000 1.392 60 M HN 0.142 nan 8.290 nan 0.000 0.422 61 G N -0.303 108.403 108.800 -0.157 0.000 2.425 61 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.213 61 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.213 61 G C 1.154 176.065 174.900 0.018 0.000 1.201 61 G CA 0.778 45.850 45.100 -0.047 0.000 0.799 61 G HN 0.646 nan 8.290 nan 0.000 0.534 62 F N 1.605 121.604 119.950 0.081 0.000 2.259 62 F HA 0.401 4.928 4.527 -0.000 0.000 0.298 62 F C 2.582 178.438 175.800 0.093 0.000 1.088 62 F CA 0.252 58.296 58.000 0.073 0.000 1.358 62 F CB -0.981 38.045 39.000 0.044 0.000 1.040 62 F HN 0.229 nan 8.300 nan 0.000 0.505 63 A N 1.785 124.688 122.820 0.139 0.000 1.865 63 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 63 A C 2.594 180.324 177.584 0.244 0.000 1.191 63 A CA 2.029 54.236 52.037 0.285 0.000 0.623 63 A CB -1.735 17.428 19.000 0.272 0.000 0.826 63 A HN 0.517 nan 8.150 nan 0.000 0.444 64 G N 0.027 108.915 108.800 0.148 0.000 2.529 64 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 64 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 64 G C 1.531 176.518 174.900 0.146 0.000 1.177 64 G CA 1.311 46.490 45.100 0.132 0.000 0.773 64 G HN 0.487 nan 8.290 nan 0.000 0.573 65 I N 1.270 121.938 120.570 0.163 0.000 2.394 65 I HA -0.147 4.023 4.170 -0.000 0.000 0.251 65 I C 3.234 179.458 176.117 0.179 0.000 1.136 65 I CA 0.769 62.166 61.300 0.161 0.000 1.425 65 I CB -0.168 37.938 38.000 0.177 0.000 1.079 65 I HN 0.288 nan 8.210 nan 0.000 0.425 66 A N 0.473 123.407 122.820 0.190 0.000 1.855 66 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 66 A C 2.350 179.985 177.584 0.085 0.000 1.191 66 A CA 1.508 53.620 52.037 0.126 0.000 0.613 66 A CB -0.991 18.035 19.000 0.044 0.000 0.829 66 A HN 0.205 nan 8.150 nan 0.000 0.442 67 V N 0.141 120.124 119.914 0.115 0.000 2.568 67 V HA -0.205 3.915 4.120 -0.000 0.000 0.253 67 V C 2.598 178.750 176.094 0.096 0.000 1.072 67 V CA 1.828 64.193 62.300 0.107 0.000 1.084 67 V CB -1.358 30.571 31.823 0.178 0.000 0.676 67 V HN 0.649 nan 8.190 nan 0.000 0.469 68 G N -0.481 108.385 108.800 0.109 0.000 2.496 68 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.214 68 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.214 68 G C 1.827 176.785 174.900 0.096 0.000 1.234 68 G CA 0.888 46.046 45.100 0.097 0.000 0.807 68 G HN 0.565 nan 8.290 nan 0.000 0.543 69 A N 1.210 124.105 122.820 0.126 0.000 1.969 69 A HA -0.120 4.200 4.320 -0.000 0.000 0.223 69 A C 2.764 180.426 177.584 0.131 0.000 1.218 69 A CA 3.225 55.358 52.037 0.160 0.000 0.667 69 A CB -1.016 18.177 19.000 0.320 0.000 0.826 69 A HN 1.090 nan 8.150 nan 0.000 0.472 70 A N -1.490 121.381 122.820 0.085 0.000 1.898 70 A HA -0.014 4.305 4.320 -0.000 0.000 0.216 70 A C 2.262 179.872 177.584 0.043 0.000 1.181 70 A CA 1.737 53.794 52.037 0.034 0.000 0.620 70 A CB -0.465 18.521 19.000 -0.024 0.000 0.819 70 A HN 0.556 nan 8.150 nan 0.000 0.442 71 M N -0.504 119.131 119.600 0.058 0.000 2.117 71 M HA -0.145 4.335 4.480 -0.000 0.000 0.262 71 M C 2.452 178.786 176.300 0.057 0.000 1.065 71 M CA 1.476 56.813 55.300 0.062 0.000 1.114 71 M CB -0.335 32.307 32.600 0.069 0.000 1.361 71 M HN 0.469 nan 8.290 nan 0.000 0.408 72 A N -0.640 122.214 122.820 0.058 0.000 2.067 72 A HA 0.128 4.448 4.320 -0.000 0.000 0.219 72 A C 1.820 179.432 177.584 0.046 0.000 1.158 72 A CA 1.605 53.672 52.037 0.049 0.000 0.661 72 A CB -0.593 18.435 19.000 0.047 0.000 0.801 72 A HN 0.668 nan 8.150 nan 0.000 0.452 73 G N -3.101 105.731 108.800 0.054 0.000 2.370 73 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.174 73 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.174 73 G C -0.100 174.833 174.900 0.055 0.000 1.002 73 G CA -0.051 45.076 45.100 0.045 0.000 0.730 73 G HN 0.209 nan 8.290 nan 0.000 0.497 74 L N 0.447 121.726 121.223 0.093 0.000 2.482 74 L HA 0.618 4.958 4.340 -0.000 0.000 0.242 74 L C 1.365 178.287 176.870 0.087 0.000 1.210 74 L CA 0.013 54.944 54.840 0.151 0.000 0.819 74 L CB 0.194 42.452 42.059 0.332 0.000 1.203 74 L HN 0.160 nan 8.230 nan 0.000 0.495 75 R N 0.965 121.502 120.500 0.061 0.000 2.886 75 R HA 0.251 4.591 4.340 -0.000 0.000 0.306 75 R C -2.323 173.797 176.300 -0.300 0.000 1.300 75 R CA -1.394 54.651 56.100 -0.092 0.000 1.441 75 R CB 0.401 30.664 30.300 -0.062 0.000 1.328 75 R HN 0.421 nan 8.270 nan 0.000 0.629 76 P HA 0.055 nan 4.420 nan 0.000 0.271 76 P C -0.175 176.737 177.300 -0.646 0.000 1.216 76 P CA 0.271 62.747 63.100 -1.040 0.000 0.771 76 P CB 1.048 32.155 31.700 -0.989 0.000 0.864 77 I N 3.451 123.658 120.570 -0.605 0.000 2.307 77 I HA 0.179 4.349 4.170 -0.000 0.000 0.289 77 I C 0.606 176.481 176.117 -0.403 0.000 1.021 77 I CA -0.622 60.440 61.300 -0.397 0.000 1.224 77 I CB 0.955 38.791 38.000 -0.273 0.000 1.376 77 I HN 0.352 nan 8.210 nan 0.000 0.470 78 C N 7.195 126.258 119.300 -0.395 0.000 2.251 78 C HA 0.365 4.825 4.460 -0.000 0.000 0.323 78 C C 0.250 175.028 174.990 -0.353 0.000 1.241 78 C CA -0.423 58.385 59.018 -0.351 0.000 1.601 78 C CB 0.008 27.558 27.740 -0.317 0.000 2.251 78 C HN 0.859 nan 8.230 nan 0.000 0.488 79 E N 4.274 124.282 120.200 -0.321 0.000 2.249 79 E HA 0.477 4.827 4.350 -0.000 0.000 0.280 79 E C -1.297 175.117 176.600 -0.310 0.000 1.016 79 E CA -0.392 55.854 56.400 -0.257 0.000 0.830 79 E CB 0.659 30.282 29.700 -0.128 0.000 1.081 79 E HN 0.658 nan 8.360 nan 0.000 0.395 80 F N 4.100 124.031 119.950 -0.032 0.000 2.436 80 F HA 0.226 4.753 4.527 -0.000 0.000 0.340 80 F C 1.207 177.057 175.800 0.083 0.000 1.113 80 F CA -0.773 57.230 58.000 0.004 0.000 1.022 80 F CB 1.398 40.215 39.000 -0.304 0.000 1.128 80 F HN 0.639 nan 8.300 nan 0.000 0.466 81 M N 1.697 121.565 119.600 0.445 0.000 2.088 81 M HA -0.146 4.334 4.480 -0.000 0.000 0.256 81 M C 0.643 177.249 176.300 0.511 0.000 1.071 81 M CA 2.243 57.820 55.300 0.462 0.000 1.097 81 M CB -0.073 32.825 32.600 0.497 0.000 1.315 81 M HN 0.704 nan 8.290 nan 0.000 0.406 82 T N -3.840 110.994 114.554 0.466 0.000 2.843 82 T HA 0.329 4.679 4.350 -0.000 0.000 0.302 82 T C 0.109 174.747 174.700 -0.103 0.000 1.232 82 T CA -0.855 61.312 62.100 0.112 0.000 1.009 82 T CB 0.302 69.171 68.868 0.001 0.000 1.254 82 T HN 0.178 nan 8.240 nan 0.000 0.504 83 F N 1.287 121.177 119.950 -0.100 0.000 2.546 83 F HA 0.041 4.568 4.527 -0.000 0.000 0.298 83 F C 2.361 177.804 175.800 -0.594 0.000 1.120 83 F CA 0.600 58.390 58.000 -0.349 0.000 1.456 83 F CB -0.127 38.688 39.000 -0.309 0.000 1.088 83 F HN 0.566 nan 8.300 nan 0.000 0.572 84 N N -0.009 118.570 118.700 -0.203 0.000 2.166 84 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 84 N C 1.649 177.000 175.510 -0.265 0.000 1.019 84 N CA 1.343 54.278 53.050 -0.192 0.000 0.856 84 N CB -0.501 37.723 38.487 -0.439 0.000 0.993 84 N HN 0.234 nan 8.380 nan 0.000 0.426 85 F N 1.560 121.432 119.950 -0.129 0.000 2.234 85 F HA -0.046 4.481 4.527 -0.000 0.000 0.299 85 F C 2.715 178.321 175.800 -0.323 0.000 1.087 85 F CA 0.562 58.475 58.000 -0.144 0.000 1.340 85 F CB -1.253 37.733 39.000 -0.023 0.000 1.031 85 F HN 0.031 nan 8.300 nan 0.000 0.500 86 S N 0.004 115.385 115.700 -0.532 0.000 2.469 86 S HA -0.226 4.244 4.470 -0.000 0.000 0.238 86 S C 1.911 176.264 174.600 -0.413 0.000 0.998 86 S CA 0.808 58.419 58.200 -0.981 0.000 0.957 86 S CB -0.767 61.400 63.200 -1.722 0.000 0.764 86 S HN 0.428 nan 8.310 nan 0.000 0.514 87 M N 0.734 120.200 119.600 -0.223 0.000 2.435 87 M HA -0.114 4.366 4.480 -0.000 0.000 0.262 87 M C 2.176 178.469 176.300 -0.012 0.000 1.065 87 M CA 1.328 56.615 55.300 -0.021 0.000 1.076 87 M CB -0.368 32.308 32.600 0.128 0.000 1.403 87 M HN 0.547 nan 8.290 nan 0.000 0.454 88 Q N -0.988 118.786 119.800 -0.044 0.000 2.389 88 Q HA 0.065 4.405 4.340 -0.000 0.000 0.204 88 Q C 1.433 177.402 176.000 -0.053 0.000 0.944 88 Q CA 0.905 56.692 55.803 -0.027 0.000 0.908 88 Q CB 0.200 28.925 28.738 -0.022 0.000 1.002 88 Q HN 0.499 nan 8.270 nan 0.000 0.493 89 A N 0.195 122.958 122.820 -0.095 0.000 2.470 89 A HA 0.172 4.492 4.320 -0.000 0.000 0.251 89 A C 1.529 179.091 177.584 -0.038 0.000 1.245 89 A CA -0.328 51.679 52.037 -0.051 0.000 0.932 89 A CB -0.120 18.889 19.000 0.015 0.000 1.037 89 A HN 0.332 nan 8.150 nan 0.000 0.522 90 I N -0.046 120.493 120.570 -0.051 0.000 2.335 90 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 90 I C 1.896 178.016 176.117 0.007 0.000 1.129 90 I CA 2.233 63.524 61.300 -0.015 0.000 1.402 90 I CB 0.102 38.103 38.000 0.002 0.000 1.069 90 I HN 0.477 nan 8.210 nan 0.000 0.424 91 D N -0.402 120.000 120.400 0.003 0.000 2.144 91 D HA -0.227 4.413 4.640 -0.000 0.000 0.200 91 D C 2.125 178.452 176.300 0.044 0.000 0.978 91 D CA 1.118 55.127 54.000 0.014 0.000 0.833 91 D CB 0.046 40.850 40.800 0.006 0.000 0.961 91 D HN 0.287 nan 8.370 nan 0.000 0.470 92 Q N -0.016 119.818 119.800 0.057 0.000 2.124 92 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 92 Q C 2.432 178.515 176.000 0.138 0.000 0.977 92 Q CA 0.820 56.685 55.803 0.103 0.000 0.850 92 Q CB -0.208 28.607 28.738 0.128 0.000 0.901 92 Q HN 0.341 nan 8.270 nan 0.000 0.429 93 V N 0.838 120.802 119.914 0.083 0.000 2.323 93 V HA -0.197 3.923 4.120 -0.000 0.000 0.244 93 V C 2.270 178.446 176.094 0.138 0.000 1.041 93 V CA 1.136 63.478 62.300 0.070 0.000 1.025 93 V CB -0.365 31.368 31.823 -0.151 0.000 0.656 93 V HN 0.231 nan 8.190 nan 0.000 0.451 94 I N 0.479 121.111 120.570 0.104 0.000 2.333 94 I HA -0.075 4.095 4.170 -0.000 0.000 0.246 94 I C 2.054 178.219 176.117 0.079 0.000 1.106 94 I CA 1.466 62.821 61.300 0.091 0.000 1.411 94 I CB -1.188 36.835 38.000 0.038 0.000 1.082 94 I HN 0.355 nan 8.210 nan 0.000 0.420 95 N N -0.022 118.720 118.700 0.070 0.000 2.432 95 N HA 0.024 4.764 4.740 -0.000 0.000 0.174 95 N C 1.887 177.447 175.510 0.083 0.000 1.037 95 N CA 0.662 53.750 53.050 0.063 0.000 0.892 95 N CB 0.358 38.869 38.487 0.041 0.000 1.049 95 N HN 0.151 nan 8.380 nan 0.000 0.442 96 S N 0.323 116.084 115.700 0.101 0.000 2.404 96 S HA 0.200 4.670 4.470 -0.000 0.000 0.223 96 S C 1.936 176.618 174.600 0.135 0.000 1.040 96 S CA 0.644 58.911 58.200 0.111 0.000 0.957 96 S CB 0.169 63.436 63.200 0.112 0.000 0.826 96 S HN 0.387 nan 8.310 nan 0.000 0.491 97 A N 1.804 124.726 122.820 0.170 0.000 1.859 97 A HA 0.531 4.851 4.320 -0.000 0.000 0.212 97 A C 2.305 179.991 177.584 0.171 0.000 1.238 97 A CA 1.065 53.217 52.037 0.192 0.000 0.613 97 A CB -1.270 17.905 19.000 0.293 0.000 0.904 97 A HN 0.455 nan 8.150 nan 0.000 0.457 98 A N -0.069 122.853 122.820 0.170 0.000 1.969 98 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 98 A C 1.907 179.567 177.584 0.127 0.000 1.169 98 A CA 1.716 53.840 52.037 0.145 0.000 0.635 98 A CB -0.346 18.735 19.000 0.135 0.000 0.810 98 A HN 0.520 nan 8.150 nan 0.000 0.445 99 K N -1.039 119.434 120.400 0.122 0.000 2.374 99 K HA 0.127 4.447 4.320 -0.000 0.000 0.196 99 K C 1.321 178.029 176.600 0.180 0.000 1.023 99 K CA 0.560 56.925 56.287 0.130 0.000 1.103 99 K CB 0.208 32.764 32.500 0.094 0.000 0.848 99 K HN 0.284 nan 8.250 nan 0.000 0.528 100 T N 0.410 115.069 114.554 0.176 0.000 2.851 100 T HA -0.128 4.222 4.350 -0.000 0.000 0.262 100 T C 1.279 176.092 174.700 0.188 0.000 1.043 100 T CA 0.854 63.050 62.100 0.160 0.000 1.140 100 T CB -0.248 68.704 68.868 0.140 0.000 0.872 100 T HN 0.232 nan 8.240 nan 0.000 0.446 101 Y N 0.680 121.040 120.300 0.100 0.000 2.165 101 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 101 Y C 2.116 178.081 175.900 0.107 0.000 1.155 101 Y CA 1.141 59.294 58.100 0.089 0.000 1.164 101 Y CB -0.541 37.974 38.460 0.090 0.000 0.978 101 Y HN 0.349 nan 8.280 nan 0.000 0.513 102 Y N -0.344 119.977 120.300 0.035 0.000 2.184 102 Y HA -0.202 4.347 4.550 -0.000 0.000 0.290 102 Y C 2.308 178.166 175.900 -0.070 0.000 1.129 102 Y CA 1.901 59.973 58.100 -0.047 0.000 1.144 102 Y CB -0.399 38.077 38.460 0.026 0.000 0.995 102 Y HN 0.058 nan 8.280 nan 0.000 0.513 103 M N -0.223 119.420 119.600 0.071 0.000 2.435 103 M HA -0.158 4.322 4.480 -0.000 0.000 0.262 103 M C 1.586 177.819 176.300 -0.112 0.000 1.065 103 M CA 1.817 57.103 55.300 -0.023 0.000 1.076 103 M CB -0.434 32.201 32.600 0.058 0.000 1.403 103 M HN 0.448 nan 8.290 nan 0.000 0.454 104 S N -0.961 114.656 115.700 -0.138 0.000 2.575 104 S HA 0.338 4.808 4.470 -0.000 0.000 0.237 104 S C 1.205 175.673 174.600 -0.221 0.000 0.975 104 S CA 0.072 58.191 58.200 -0.135 0.000 0.960 104 S CB -0.124 63.030 63.200 -0.077 0.000 0.822 104 S HN 0.621 nan 8.310 nan 0.000 0.472 105 G N 0.924 109.536 108.800 -0.313 0.000 2.390 105 G HA2 0.058 4.018 3.960 -0.000 0.000 0.299 105 G HA3 0.058 4.018 3.960 -0.000 0.000 0.299 105 G C 1.070 175.748 174.900 -0.370 0.000 1.002 105 G CA 0.271 45.166 45.100 -0.340 0.000 0.979 105 G HN 1.921 nan 8.290 nan 0.000 0.513 106 G N -2.052 106.372 108.800 -0.628 0.000 2.157 106 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.248 106 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.248 106 G C 1.008 175.658 174.900 -0.416 0.000 0.979 106 G CA 0.687 45.236 45.100 -0.919 0.000 0.650 106 G HN 0.921 nan 8.290 nan 0.000 0.529 107 L N -0.509 120.569 121.223 -0.242 0.000 2.341 107 L HA 0.256 4.596 4.340 -0.000 0.000 0.214 107 L C 1.272 178.177 176.870 0.057 0.000 1.115 107 L CA 1.911 56.718 54.840 -0.054 0.000 0.820 107 L CB -0.018 42.011 42.059 -0.049 0.000 0.944 107 L HN 0.531 nan 8.230 nan 0.000 0.452 108 Q N 1.027 120.895 119.800 0.113 0.000 2.533 108 Q HA 0.349 4.689 4.340 -0.000 0.000 0.251 108 Q C -2.608 173.579 176.000 0.312 0.000 0.966 108 Q CA -1.811 54.094 55.803 0.171 0.000 0.714 108 Q CB 1.909 30.706 28.738 0.098 0.000 1.284 108 Q HN -0.046 nan 8.270 nan 0.000 0.478 109 P HA 0.352 nan 4.420 nan 0.000 0.280 109 P C -0.855 176.484 177.300 0.066 0.000 1.272 109 P CA -0.588 62.593 63.100 0.134 0.000 0.819 109 P CB 1.569 33.239 31.700 -0.051 0.000 1.122 110 V N 1.158 121.080 119.914 0.013 0.000 2.465 110 V HA 0.188 4.308 4.120 -0.000 0.000 0.263 110 V C -2.122 173.954 176.094 -0.031 0.000 0.981 110 V CA -1.389 60.922 62.300 0.019 0.000 0.838 110 V CB 1.226 33.088 31.823 0.064 0.000 1.068 110 V HN 0.501 nan 8.190 nan 0.000 0.458 111 P HA 0.159 nan 4.420 nan 0.000 0.235 111 P C -0.070 177.152 177.300 -0.131 0.000 1.720 111 P CA 0.483 63.532 63.100 -0.085 0.000 1.003 111 P CB 0.698 32.357 31.700 -0.069 0.000 1.968 112 I N 1.036 121.504 120.570 -0.170 0.000 2.676 112 I HA 0.400 4.570 4.170 -0.000 0.000 0.309 112 I C -0.810 175.086 176.117 -0.368 0.000 0.990 112 I CA -1.117 59.989 61.300 -0.323 0.000 1.168 112 I CB 2.140 39.879 38.000 -0.435 0.000 1.343 112 I HN -0.185 nan 8.210 nan 0.000 0.482 113 V N 6.218 125.856 119.914 -0.460 0.000 2.656 113 V HA 0.449 4.569 4.120 -0.000 0.000 0.307 113 V C -1.074 174.730 176.094 -0.483 0.000 1.051 113 V CA -0.456 61.630 62.300 -0.355 0.000 0.893 113 V CB 1.716 33.423 31.823 -0.193 0.000 0.999 113 V HN 0.441 nan 8.190 nan 0.000 0.426 114 F N 4.477 124.427 119.950 0.000 0.000 2.467 114 F HA 0.823 5.350 4.527 -0.000 0.000 0.336 114 F C 0.356 176.237 175.800 0.135 0.000 1.123 114 F CA -0.622 57.392 58.000 0.025 0.000 0.964 114 F CB 1.695 40.825 39.000 0.217 0.000 1.136 114 F HN 0.536 nan 8.300 nan 0.000 0.447 115 R N 1.476 122.102 120.500 0.210 0.000 2.799 115 R HA 0.995 5.335 4.340 -0.000 0.000 0.270 115 R C -0.965 175.412 176.300 0.129 0.000 1.010 115 R CA -1.302 54.952 56.100 0.257 0.000 0.916 115 R CB 2.315 32.708 30.300 0.156 0.000 1.228 115 R HN 0.885 nan 8.270 nan 0.000 0.469 116 G N 0.778 109.738 108.800 0.265 0.000 2.340 116 G HA2 0.280 4.240 3.960 -0.000 0.000 0.300 116 G HA3 0.280 4.240 3.960 -0.000 0.000 0.300 116 G C -3.167 171.929 174.900 0.328 0.000 1.488 116 G CA -1.074 44.151 45.100 0.208 0.000 0.878 116 G HN 0.487 nan 8.290 nan 0.000 0.618 117 P HA 0.127 nan 4.420 nan 0.000 0.268 117 P C -0.594 176.831 177.300 0.207 0.000 1.208 117 P CA 0.066 63.190 63.100 0.040 0.000 0.777 117 P CB 1.081 32.635 31.700 -0.244 0.000 0.875 118 N N -0.182 118.597 118.700 0.131 0.000 2.484 118 N HA 0.428 5.167 4.740 -0.000 0.000 0.269 118 N C -0.178 175.346 175.510 0.024 0.000 1.237 118 N CA 0.211 53.363 53.050 0.169 0.000 0.838 118 N CB 1.822 40.388 38.487 0.131 0.000 1.593 118 N HN 0.685 nan 8.380 nan 0.000 0.485 119 G N 0.809 109.593 108.800 -0.026 0.000 2.645 119 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.239 119 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.239 119 G C -0.349 174.482 174.900 -0.116 0.000 1.331 119 G CA -0.132 44.887 45.100 -0.135 0.000 0.890 119 G HN 0.946 nan 8.290 nan 0.000 0.572 120 A N -0.520 122.226 122.820 -0.123 0.000 2.340 120 A HA 0.823 5.143 4.320 -0.000 0.000 0.268 120 A C 0.918 178.471 177.584 -0.053 0.000 1.100 120 A CA 1.345 53.332 52.037 -0.084 0.000 0.803 120 A CB 1.273 20.226 19.000 -0.080 0.000 1.043 120 A HN 2.123 nan 8.150 nan 0.000 0.488 121 S N 0.323 116.011 115.700 -0.020 0.000 3.884 121 S HA 0.753 5.223 4.470 -0.000 0.000 0.212 121 S C 0.026 174.635 174.600 0.016 0.000 1.037 121 S CA 0.287 58.485 58.200 -0.004 0.000 1.611 121 S CB 0.630 63.846 63.200 0.026 0.000 0.898 121 S HN 1.888 nan 8.310 nan 0.000 0.672 122 A N -0.311 122.532 122.820 0.039 0.000 2.605 122 A HA 0.613 4.933 4.320 -0.000 0.000 0.293 122 A C 0.445 178.063 177.584 0.057 0.000 1.216 122 A CA 0.034 52.093 52.037 0.036 0.000 0.742 122 A CB -0.066 18.954 19.000 0.033 0.000 1.170 122 A HN 1.926 nan 8.150 nan 0.000 0.443 123 G N 1.110 109.945 108.800 0.059 0.000 2.225 123 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.264 123 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.264 123 G C 0.713 175.750 174.900 0.229 0.000 1.060 123 G CA 0.838 46.013 45.100 0.124 0.000 0.833 123 G HN 2.040 nan 8.290 nan 0.000 0.498 124 V N -3.772 116.231 119.914 0.149 0.000 3.649 124 V HA 0.665 4.785 4.120 -0.000 0.000 0.275 124 V C 1.520 177.688 176.094 0.123 0.000 1.281 124 V CA 0.827 63.182 62.300 0.092 0.000 1.143 124 V CB -0.564 31.292 31.823 0.055 0.000 0.892 124 V HN 2.519 nan 8.190 nan 0.000 0.441 125 A N 0.439 123.372 122.820 0.187 0.000 6.495 125 A HA 0.091 4.411 4.320 -0.000 0.000 0.228 125 A C 1.570 179.251 177.584 0.161 0.000 2.309 125 A CA 0.949 53.094 52.037 0.181 0.000 0.692 125 A CB -1.972 17.104 19.000 0.127 0.000 0.890 125 A HN 1.879 nan 8.150 nan 0.000 0.359 126 A N -1.659 121.249 122.820 0.147 0.000 1.940 126 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 126 A C 1.749 179.409 177.584 0.127 0.000 1.176 126 A CA 2.344 54.464 52.037 0.139 0.000 0.631 126 A CB -0.519 18.559 19.000 0.130 0.000 0.814 126 A HN 0.836 nan 8.150 nan 0.000 0.446 127 Q N -1.621 118.280 119.800 0.168 0.000 2.365 127 Q HA 0.037 4.377 4.340 -0.000 0.000 0.203 127 Q C -0.027 175.852 176.000 -0.203 0.000 0.929 127 Q CA 0.327 56.151 55.803 0.033 0.000 0.948 127 Q CB 0.125 28.887 28.738 0.040 0.000 1.043 127 Q HN 0.888 nan 8.270 nan 0.000 0.505 128 H N -2.467 116.593 119.070 -0.017 0.000 3.052 128 H HA 0.270 4.825 4.556 -0.000 0.000 0.257 128 H C 0.613 175.898 175.328 -0.073 0.000 1.193 128 H CA -0.082 55.922 56.048 -0.073 0.000 1.072 128 H CB 1.129 30.884 29.762 -0.012 0.000 1.685 128 H HN -0.041 nan 8.280 nan 0.000 0.630 129 S N -0.380 115.317 115.700 -0.006 0.000 2.603 129 S HA 0.068 4.538 4.470 -0.000 0.000 0.232 129 S C 0.684 175.149 174.600 -0.225 0.000 1.016 129 S CA -0.249 57.913 58.200 -0.063 0.000 0.976 129 S CB 0.684 63.871 63.200 -0.022 0.000 0.921 129 S HN 0.387 nan 8.310 nan 0.000 0.516 130 Q N 1.328 120.939 119.800 -0.314 0.000 2.364 130 Q HA 0.181 4.521 4.340 -0.000 0.000 0.267 130 Q C -0.467 175.123 176.000 -0.684 0.000 0.999 130 Q CA 0.033 55.411 55.803 -0.708 0.000 0.886 130 Q CB 0.629 28.865 28.738 -0.837 0.000 1.243 130 Q HN 0.405 nan 8.270 nan 0.000 0.415 131 C N 4.105 122.860 119.300 -0.908 0.000 2.401 131 C HA 0.400 4.860 4.460 -0.000 0.000 0.365 131 C C 0.304 174.790 174.990 -0.840 0.000 1.250 131 C CA -0.478 58.178 59.018 -0.604 0.000 2.131 131 C CB -0.534 26.929 27.740 -0.460 0.000 2.445 131 C HN 0.974 nan 8.230 nan 0.000 0.550 132 F N 3.345 123.111 119.950 -0.307 0.000 2.706 132 F HA 0.272 4.799 4.527 -0.000 0.000 0.313 132 F C 2.101 177.843 175.800 -0.097 0.000 1.096 132 F CA 0.506 58.340 58.000 -0.277 0.000 1.219 132 F CB -0.673 38.244 39.000 -0.138 0.000 1.051 132 F HN 0.732 nan 8.300 nan 0.000 0.568 133 A N 1.019 123.854 122.820 0.025 0.000 1.909 133 A HA -0.323 3.997 4.320 -0.000 0.000 0.221 133 A C 2.487 180.110 177.584 0.065 0.000 1.223 133 A CA 2.716 54.749 52.037 -0.006 0.000 0.658 133 A CB -1.273 17.625 19.000 -0.172 0.000 0.831 133 A HN 0.338 nan 8.150 nan 0.000 0.462 134 A N -2.239 120.614 122.820 0.055 0.000 1.902 134 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 134 A C 1.938 179.678 177.584 0.261 0.000 1.181 134 A CA 1.595 53.714 52.037 0.137 0.000 0.623 134 A CB -0.789 18.293 19.000 0.137 0.000 0.818 134 A HN 0.731 nan 8.150 nan 0.000 0.443 135 W N -0.821 120.450 121.300 -0.049 0.000 2.354 135 W HA -0.117 4.543 4.660 -0.000 0.000 0.315 135 W C 2.241 178.671 176.519 -0.147 0.000 1.206 135 W CA 1.249 58.511 57.345 -0.138 0.000 1.290 135 W CB -1.452 27.882 29.460 -0.210 0.000 1.152 135 W HN 0.499 nan 8.180 nan 0.000 0.489 136 Y N -0.324 120.159 120.300 0.305 0.000 2.181 136 Y HA -0.082 4.468 4.550 -0.000 0.000 0.288 136 Y C 2.685 178.658 175.900 0.121 0.000 1.146 136 Y CA 1.698 59.890 58.100 0.154 0.000 1.164 136 Y CB -1.356 37.137 38.460 0.055 0.000 0.982 136 Y HN -0.048 nan 8.280 nan 0.000 0.515 137 G N -1.843 107.113 108.800 0.260 0.000 2.509 137 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 137 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 137 G C 1.280 176.274 174.900 0.158 0.000 1.124 137 G CA 0.980 46.178 45.100 0.162 0.000 0.776 137 G HN 0.480 nan 8.290 nan 0.000 0.547 138 H N -0.437 118.674 119.070 0.068 0.000 2.491 138 H HA 0.067 4.623 4.556 -0.000 0.000 0.290 138 H C 0.498 175.829 175.328 0.005 0.000 1.050 138 H CA 0.190 56.253 56.048 0.025 0.000 1.309 138 H CB -0.205 29.556 29.762 -0.002 0.000 1.392 138 H HN 0.209 nan 8.280 nan 0.000 0.554 139 C N 4.813 124.116 119.300 0.005 0.000 2.265 139 C HA 0.307 4.767 4.460 -0.000 0.000 0.332 139 C C -2.061 172.905 174.990 -0.040 0.000 1.248 139 C CA -1.696 57.289 59.018 -0.055 0.000 1.727 139 C CB 0.822 28.585 27.740 0.040 0.000 2.348 139 C HN 0.422 nan 8.230 nan 0.000 0.519 140 P HA 0.161 nan 4.420 nan 0.000 0.266 140 P C 0.893 178.172 177.300 -0.035 0.000 1.193 140 P CA 1.454 64.504 63.100 -0.082 0.000 0.770 140 P CB 0.424 32.033 31.700 -0.152 0.000 0.836 141 G N -0.070 108.727 108.800 -0.005 0.000 2.199 141 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.254 141 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.254 141 G C -0.268 174.674 174.900 0.069 0.000 0.982 141 G CA -0.087 45.040 45.100 0.046 0.000 0.632 141 G HN 0.533 nan 8.290 nan 0.000 0.529 142 L N 0.426 121.691 121.223 0.070 0.000 2.334 142 L HA 0.802 5.142 4.340 -0.000 0.000 0.272 142 L C 0.188 177.098 176.870 0.066 0.000 1.020 142 L CA -0.934 53.964 54.840 0.096 0.000 0.812 142 L CB 1.654 43.794 42.059 0.134 0.000 1.264 142 L HN 0.164 nan 8.230 nan 0.000 0.439 143 K N 1.466 121.902 120.400 0.061 0.000 2.221 143 K HA 0.711 5.031 4.320 -0.000 0.000 0.258 143 K C -1.448 175.178 176.600 0.043 0.000 0.944 143 K CA -0.566 55.746 56.287 0.041 0.000 0.823 143 K CB 2.047 34.560 32.500 0.022 0.000 1.113 143 K HN 0.273 nan 8.250 nan 0.000 0.431 144 V N 3.925 123.857 119.914 0.031 0.000 2.376 144 V HA 0.331 4.451 4.120 -0.000 0.000 0.287 144 V C -0.541 175.549 176.094 -0.006 0.000 1.015 144 V CA -0.897 61.410 62.300 0.011 0.000 0.834 144 V CB 1.204 33.047 31.823 0.033 0.000 1.001 144 V HN 0.585 nan 8.190 nan 0.000 0.428 145 V N 1.862 121.775 119.914 -0.002 0.000 2.815 145 V HA 0.906 5.026 4.120 -0.000 0.000 0.314 145 V C -0.103 176.001 176.094 0.016 0.000 1.064 145 V CA -0.483 61.821 62.300 0.008 0.000 0.952 145 V CB 2.218 34.055 31.823 0.024 0.000 1.020 145 V HN 0.746 nan 8.190 nan 0.000 0.439 146 S N 4.725 120.449 115.700 0.040 0.000 2.383 146 S HA 0.537 5.007 4.470 -0.000 0.000 0.196 146 S C -2.480 172.206 174.600 0.144 0.000 1.364 146 S CA -0.996 57.260 58.200 0.093 0.000 1.212 146 S CB 0.934 64.198 63.200 0.106 0.000 1.171 146 S HN 0.928 nan 8.310 nan 0.000 0.456 147 P HA 0.167 nan 4.420 nan 0.000 0.272 147 P C -0.124 177.296 177.300 0.199 0.000 1.223 147 P CA -0.290 62.894 63.100 0.141 0.000 0.784 147 P CB 0.777 32.541 31.700 0.107 0.000 0.923 148 W N 4.500 125.783 121.300 -0.028 0.000 3.203 148 W HA 0.088 4.748 4.660 0.000 0.000 0.255 148 W C 0.131 176.568 176.519 -0.137 0.000 0.959 148 W CA 1.006 58.311 57.345 -0.068 0.000 2.066 148 W CB -0.973 28.438 29.460 -0.082 0.000 1.143 148 W HN 0.434 nan 8.180 nan 0.000 0.595 149 N N -0.408 117.771 118.700 -0.867 0.000 2.502 149 N HA 0.250 4.990 4.740 -0.000 0.000 0.280 149 N C 0.734 175.814 175.510 -0.717 0.000 1.223 149 N CA 0.299 52.388 53.050 -1.602 0.000 0.966 149 N CB 1.326 38.175 38.487 -2.729 0.000 1.203 149 N HN -0.069 nan 8.380 nan 0.000 0.565 150 S N -0.475 114.862 115.700 -0.606 0.000 2.378 150 S HA -0.312 4.158 4.470 -0.000 0.000 0.229 150 S C 1.393 176.051 174.600 0.097 0.000 1.052 150 S CA 1.786 59.919 58.200 -0.112 0.000 1.084 150 S CB -0.684 62.530 63.200 0.024 0.000 0.950 150 S HN 0.778 nan 8.310 nan 0.000 0.440 151 E N 0.503 120.747 120.200 0.072 0.000 2.051 151 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 151 E C 1.524 178.254 176.600 0.216 0.000 0.991 151 E CA 1.425 57.909 56.400 0.139 0.000 0.799 151 E CB -0.115 29.587 29.700 0.004 0.000 0.748 151 E HN 0.381 nan 8.360 nan 0.000 0.449 152 D N 0.288 120.733 120.400 0.075 0.000 2.106 152 D HA -0.196 4.444 4.640 -0.000 0.000 0.191 152 D C 1.826 178.199 176.300 0.123 0.000 0.997 152 D CA 1.590 55.650 54.000 0.100 0.000 0.834 152 D CB -0.475 40.365 40.800 0.068 0.000 0.956 152 D HN 0.303 nan 8.370 nan 0.000 0.448 153 A N 0.586 123.460 122.820 0.090 0.000 1.933 153 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 153 A C 2.085 179.753 177.584 0.140 0.000 1.175 153 A CA 1.967 54.065 52.037 0.102 0.000 0.628 153 A CB -0.447 18.600 19.000 0.078 0.000 0.814 153 A HN 0.234 nan 8.150 nan 0.000 0.444 154 K N -0.774 119.752 120.400 0.210 0.000 2.137 154 K HA 0.019 4.339 4.320 -0.000 0.000 0.202 154 K C 2.020 178.791 176.600 0.286 0.000 1.052 154 K CA 1.085 57.522 56.287 0.250 0.000 0.961 154 K CB -0.477 32.216 32.500 0.322 0.000 0.741 154 K HN 0.316 nan 8.250 nan 0.000 0.452 155 G N 1.539 110.552 108.800 0.354 0.000 2.433 155 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 155 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 155 G C 1.446 176.350 174.900 0.006 0.000 1.186 155 G CA 0.769 45.918 45.100 0.081 0.000 0.779 155 G HN 0.217 nan 8.290 nan 0.000 0.543 156 L N -0.333 120.914 121.223 0.040 0.000 2.240 156 L HA 0.129 4.469 4.340 -0.000 0.000 0.211 156 L C 2.616 179.504 176.870 0.029 0.000 1.106 156 L CA 0.090 54.943 54.840 0.021 0.000 0.793 156 L CB -0.196 41.887 42.059 0.040 0.000 0.927 156 L HN 0.181 nan 8.230 nan 0.000 0.446 157 I N 0.102 120.704 120.570 0.053 0.000 2.315 157 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 157 I C 2.365 178.494 176.117 0.020 0.000 1.117 157 I CA 1.617 62.941 61.300 0.040 0.000 1.404 157 I CB -0.100 37.932 38.000 0.054 0.000 1.071 157 I HN 0.083 nan 8.210 nan 0.000 0.419 158 K N -0.477 119.943 120.400 0.033 0.000 2.031 158 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 158 K C 2.296 178.887 176.600 -0.015 0.000 1.049 158 K CA 1.489 57.786 56.287 0.015 0.000 0.939 158 K CB -0.385 32.140 32.500 0.042 0.000 0.717 158 K HN 0.166 nan 8.250 nan 0.000 0.438 159 S N 0.796 116.480 115.700 -0.028 0.000 2.368 159 S HA -0.249 4.221 4.470 -0.000 0.000 0.226 159 S C 2.090 176.669 174.600 -0.036 0.000 1.044 159 S CA 1.629 59.803 58.200 -0.043 0.000 1.062 159 S CB -0.334 62.833 63.200 -0.055 0.000 0.931 159 S HN 0.476 nan 8.310 nan 0.000 0.440 160 A N 0.751 123.555 122.820 -0.027 0.000 1.930 160 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 160 A C 2.062 179.615 177.584 -0.052 0.000 1.175 160 A CA 1.221 53.239 52.037 -0.031 0.000 0.627 160 A CB -0.629 18.362 19.000 -0.016 0.000 0.815 160 A HN 0.533 nan 8.150 nan 0.000 0.443 161 I N -1.177 119.361 120.570 -0.053 0.000 2.179 161 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 161 I C 2.694 178.773 176.117 -0.064 0.000 1.088 161 I CA 1.472 62.729 61.300 -0.072 0.000 1.357 161 I CB -0.256 37.704 38.000 -0.067 0.000 1.051 161 I HN 0.204 nan 8.210 nan 0.000 0.409 162 R N 0.605 121.077 120.500 -0.048 0.000 2.189 162 R HA -0.088 4.252 4.340 -0.000 0.000 0.223 162 R C 0.915 177.186 176.300 -0.048 0.000 1.092 162 R CA 0.476 56.550 56.100 -0.043 0.000 0.989 162 R CB -0.318 29.961 30.300 -0.035 0.000 0.876 162 R HN 0.355 nan 8.270 nan 0.000 0.457 163 D N -0.193 120.176 120.400 -0.052 0.000 2.378 163 D HA -0.061 4.579 4.640 -0.000 0.000 0.238 163 D C 0.057 176.316 176.300 -0.068 0.000 1.180 163 D CA 0.336 54.302 54.000 -0.056 0.000 0.895 163 D CB 0.638 41.409 40.800 -0.049 0.000 1.192 163 D HN 0.019 nan 8.370 nan 0.000 0.438 164 N N 1.892 120.543 118.700 -0.081 0.000 2.230 164 N HA 0.071 4.811 4.740 -0.000 0.000 0.202 164 N C -0.693 174.745 175.510 -0.120 0.000 1.119 164 N CA -0.052 52.938 53.050 -0.101 0.000 0.851 164 N CB 0.249 38.664 38.487 -0.119 0.000 0.990 164 N HN 0.409 nan 8.380 nan 0.000 0.497 165 N N 0.305 118.947 118.700 -0.097 0.000 2.469 165 N HA 0.404 5.144 4.740 -0.000 0.000 0.286 165 N C -2.913 172.577 175.510 -0.034 0.000 1.275 165 N CA -1.220 51.784 53.050 -0.075 0.000 0.790 165 N CB 1.723 40.167 38.487 -0.071 0.000 1.446 165 N HN -0.111 nan 8.380 nan 0.000 0.501 166 P HA 0.176 nan 4.420 nan 0.000 0.276 166 P C -0.737 176.615 177.300 0.087 0.000 1.235 166 P CA -0.018 63.119 63.100 0.062 0.000 0.772 166 P CB 0.807 32.617 31.700 0.183 0.000 0.871 167 V N 4.615 124.575 119.914 0.077 0.000 2.567 167 V HA 0.149 4.269 4.120 -0.000 0.000 0.298 167 V C 0.021 176.197 176.094 0.137 0.000 1.047 167 V CA -0.732 61.611 62.300 0.073 0.000 0.880 167 V CB 2.424 34.257 31.823 0.016 0.000 1.009 167 V HN 0.224 nan 8.190 nan 0.000 0.429 168 V N 5.735 125.733 119.914 0.141 0.000 2.407 168 V HA 0.457 4.576 4.120 -0.000 0.000 0.278 168 V C -0.085 176.053 176.094 0.073 0.000 1.037 168 V CA -0.475 61.909 62.300 0.140 0.000 0.900 168 V CB 1.788 33.511 31.823 -0.167 0.000 0.983 168 V HN 0.594 nan 8.190 nan 0.000 0.459 169 V N 6.838 126.859 119.914 0.180 0.000 2.334 169 V HA 0.393 4.513 4.120 -0.000 0.000 0.281 169 V C -0.145 176.067 176.094 0.197 0.000 1.016 169 V CA -0.440 61.947 62.300 0.144 0.000 0.832 169 V CB 1.396 33.309 31.823 0.151 0.000 0.999 169 V HN 0.658 nan 8.190 nan 0.000 0.439 170 L N 5.291 126.554 121.223 0.067 0.000 2.288 170 L HA 0.455 4.795 4.340 -0.000 0.000 0.283 170 L C 0.599 177.544 176.870 0.125 0.000 1.072 170 L CA -0.045 54.827 54.840 0.053 0.000 0.862 170 L CB 0.260 42.263 42.059 -0.094 0.000 1.245 170 L HN 0.620 nan 8.230 nan 0.000 0.432 171 E N 2.016 122.328 120.200 0.187 0.000 2.351 171 E HA 0.258 4.608 4.350 -0.000 0.000 0.255 171 E C -0.476 176.112 176.600 -0.020 0.000 1.188 171 E CA -0.511 55.959 56.400 0.116 0.000 0.940 171 E CB 0.996 30.824 29.700 0.214 0.000 1.094 171 E HN 0.446 nan 8.360 nan 0.000 0.474 172 N N 0.007 118.605 118.700 -0.171 0.000 2.352 172 N HA 0.004 4.744 4.740 -0.000 0.000 0.291 172 N C -0.076 175.085 175.510 -0.582 0.000 1.040 172 N CA -0.219 52.682 53.050 -0.247 0.000 0.864 172 N CB 1.271 39.696 38.487 -0.104 0.000 1.440 172 N HN 0.471 nan 8.380 nan 0.000 0.483 173 E N 3.242 123.075 120.200 -0.612 0.000 2.285 173 E HA 0.006 4.355 4.350 -0.000 0.000 0.194 173 E C 0.656 177.019 176.600 -0.395 0.000 0.997 173 E CA 0.656 56.549 56.400 -0.846 0.000 0.845 173 E CB 0.207 29.552 29.700 -0.591 0.000 0.782 173 E HN 0.694 nan 8.360 nan 0.000 0.491 174 L N 0.261 121.354 121.223 -0.216 0.000 2.509 174 L HA 0.027 4.366 4.340 -0.000 0.000 0.222 174 L C 2.153 179.010 176.870 -0.023 0.000 1.123 174 L CA -0.030 54.769 54.840 -0.067 0.000 0.856 174 L CB -0.007 42.037 42.059 -0.026 0.000 0.985 174 L HN 0.180 nan 8.230 nan 0.000 0.456 175 M N -1.568 117.992 119.600 -0.067 0.000 2.447 175 M HA -0.062 4.418 4.480 -0.000 0.000 0.264 175 M C 2.023 178.392 176.300 0.114 0.000 1.095 175 M CA 1.037 56.361 55.300 0.039 0.000 1.125 175 M CB -0.639 31.988 32.600 0.044 0.000 1.389 175 M HN 0.130 nan 8.290 nan 0.000 0.459 176 Y N 0.791 121.106 120.300 0.025 0.000 2.114 176 Y HA -0.127 4.423 4.550 -0.000 0.000 0.282 176 Y C 2.508 178.425 175.900 0.027 0.000 1.165 176 Y CA 1.483 59.597 58.100 0.023 0.000 1.148 176 Y CB -1.487 36.985 38.460 0.019 0.000 0.972 176 Y HN 0.268 nan 8.280 nan 0.000 0.504 177 G N -0.745 108.170 108.800 0.191 0.000 3.088 177 G HA2 0.201 4.161 3.960 -0.000 0.000 0.212 177 G HA3 0.201 4.161 3.960 -0.000 0.000 0.212 177 G C -0.046 174.878 174.900 0.039 0.000 1.173 177 G CA -0.083 45.075 45.100 0.096 0.000 0.779 177 G HN 0.062 nan 8.290 nan 0.000 0.540 178 V N 3.144 123.086 119.914 0.047 0.000 2.470 178 V HA 0.198 4.318 4.120 -0.000 0.000 0.276 178 V C -1.730 174.299 176.094 -0.108 0.000 1.040 178 V CA -1.525 60.739 62.300 -0.059 0.000 1.008 178 V CB 1.297 33.097 31.823 -0.039 0.000 0.990 178 V HN 0.125 nan 8.190 nan 0.000 0.477 179 P HA 0.487 nan 4.420 nan 0.000 0.282 179 P C -1.129 175.908 177.300 -0.438 0.000 1.249 179 P CA -0.264 62.717 63.100 -0.199 0.000 0.806 179 P CB 0.882 32.490 31.700 -0.153 0.000 0.984 180 F N -0.628 119.270 119.950 -0.086 0.000 2.599 180 F HA 0.324 4.851 4.527 -0.000 0.000 0.311 180 F C 0.746 176.553 175.800 0.011 0.000 1.076 180 F CA -1.076 56.888 58.000 -0.060 0.000 0.937 180 F CB 1.548 40.483 39.000 -0.107 0.000 1.282 180 F HN 0.189 nan 8.300 nan 0.000 0.460 181 E N 1.223 121.553 120.200 0.216 0.000 2.366 181 E HA 0.098 4.447 4.350 -0.000 0.000 0.266 181 E C -1.373 175.370 176.600 0.240 0.000 1.015 181 E CA 0.353 56.853 56.400 0.167 0.000 0.906 181 E CB 0.187 29.957 29.700 0.117 0.000 0.979 181 E HN 0.364 nan 8.360 nan 0.000 0.443 182 F N 7.796 127.741 119.950 -0.009 0.000 2.300 182 F HA 0.358 4.885 4.527 -0.000 0.000 0.364 182 F C -2.010 173.742 175.800 -0.080 0.000 1.090 182 F CA -2.878 55.088 58.000 -0.057 0.000 1.200 182 F CB 0.466 39.428 39.000 -0.063 0.000 1.493 182 F HN 0.403 nan 8.300 nan 0.000 0.518 183 P HA -0.036 nan 4.420 nan 0.000 0.267 183 P C -2.172 174.956 177.300 -0.287 0.000 1.195 183 P CA -0.780 62.197 63.100 -0.206 0.000 0.773 183 P CB 0.316 31.900 31.700 -0.192 0.000 0.837 184 P HA -0.162 nan 4.420 nan 0.000 0.219 184 P C 1.363 178.556 177.300 -0.179 0.000 1.150 184 P CA 1.475 64.496 63.100 -0.131 0.000 0.814 184 P CB -0.139 31.524 31.700 -0.061 0.000 0.787 185 E N 0.653 120.753 120.200 -0.166 0.000 2.209 185 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 185 E C 1.844 178.256 176.600 -0.313 0.000 0.993 185 E CA 1.319 57.639 56.400 -0.133 0.000 0.819 185 E CB -0.691 28.988 29.700 -0.036 0.000 0.745 185 E HN 0.162 nan 8.360 nan 0.000 0.477 186 A N 1.028 123.406 122.820 -0.737 0.000 1.930 186 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 186 A C 2.083 179.133 177.584 -0.889 0.000 1.176 186 A CA 1.240 52.382 52.037 -1.492 0.000 0.632 186 A CB -0.333 17.444 19.000 -2.039 0.000 0.819 186 A HN 0.295 nan 8.150 nan 0.000 0.445 187 Q N 0.362 119.866 119.800 -0.494 0.000 2.291 187 Q HA -0.026 4.314 4.340 -0.000 0.000 0.206 187 Q C 1.156 177.143 176.000 -0.022 0.000 0.976 187 Q CA 0.705 56.480 55.803 -0.047 0.000 0.875 187 Q CB -0.216 28.547 28.738 0.043 0.000 0.927 187 Q HN 0.541 nan 8.270 nan 0.000 0.450 188 S N 1.194 116.855 115.700 -0.065 0.000 2.558 188 S HA -0.075 4.395 4.470 -0.000 0.000 0.293 188 S C 0.910 175.549 174.600 0.065 0.000 1.292 188 S CA -0.131 58.077 58.200 0.012 0.000 1.063 188 S CB 0.492 63.710 63.200 0.030 0.000 0.831 188 S HN 0.382 nan 8.310 nan 0.000 0.499 189 K N 2.654 123.094 120.400 0.066 0.000 2.522 189 K HA 0.099 4.419 4.320 -0.000 0.000 0.194 189 K C -0.468 176.185 176.600 0.087 0.000 1.026 189 K CA 0.204 56.540 56.287 0.083 0.000 1.119 189 K CB 0.058 32.597 32.500 0.065 0.000 0.856 189 K HN 0.452 nan 8.250 nan 0.000 0.513 190 D N 0.741 121.197 120.400 0.092 0.000 2.340 190 D HA 0.033 4.673 4.640 -0.000 0.000 0.217 190 D C -0.508 175.865 176.300 0.123 0.000 1.081 190 D CA -0.214 53.836 54.000 0.084 0.000 0.842 190 D CB -0.120 40.713 40.800 0.055 0.000 0.934 190 D HN 0.136 nan 8.370 nan 0.000 0.511 191 F N 1.488 121.430 119.950 -0.014 0.000 2.578 191 F HA 0.195 4.722 4.527 -0.000 0.000 0.376 191 F C -0.263 175.529 175.800 -0.012 0.000 1.085 191 F CA -0.205 57.781 58.000 -0.024 0.000 1.260 191 F CB 0.360 39.339 39.000 -0.035 0.000 1.095 191 F HN -0.233 nan 8.300 nan 0.000 0.573 192 L N 7.498 128.413 121.223 -0.514 0.000 2.470 192 L HA 0.458 4.797 4.340 -0.000 0.000 0.268 192 L C -0.886 175.650 176.870 -0.556 0.000 0.964 192 L CA -0.634 53.973 54.840 -0.389 0.000 0.839 192 L CB 1.885 43.830 42.059 -0.190 0.000 1.276 192 L HN 0.451 nan 8.230 nan 0.000 0.403 193 I N 6.374 126.694 120.570 -0.415 0.000 2.328 193 I HA 0.327 4.497 4.170 -0.000 0.000 0.287 193 I C -1.960 174.063 176.117 -0.157 0.000 1.012 193 I CA -1.710 59.405 61.300 -0.308 0.000 1.195 193 I CB 2.033 39.900 38.000 -0.221 0.000 1.350 193 I HN 0.387 nan 8.210 nan 0.000 0.464 194 P HA 0.147 nan 4.420 nan 0.000 0.271 194 P C -0.175 177.094 177.300 -0.051 0.000 1.220 194 P CA 0.028 63.081 63.100 -0.079 0.000 0.768 194 P CB 0.718 32.377 31.700 -0.068 0.000 0.848 195 I N 2.121 122.668 120.570 -0.039 0.000 2.710 195 I HA 0.105 4.274 4.170 -0.000 0.000 0.286 195 I C 1.661 177.768 176.117 -0.017 0.000 1.181 195 I CA 1.228 62.515 61.300 -0.022 0.000 1.430 195 I CB -0.334 37.656 38.000 -0.018 0.000 1.367 195 I HN 0.754 nan 8.210 nan 0.000 0.577 196 G N 4.401 113.195 108.800 -0.009 0.000 2.176 196 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.232 196 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.232 196 G C 0.117 175.013 174.900 -0.006 0.000 0.986 196 G CA -0.496 44.600 45.100 -0.006 0.000 0.643 196 G HN 0.510 nan 8.290 nan 0.000 0.522 197 K N 0.559 120.954 120.400 -0.008 0.000 2.324 197 K HA 0.770 5.090 4.320 -0.000 0.000 0.253 197 K C 0.249 176.852 176.600 0.004 0.000 0.932 197 K CA 0.161 56.444 56.287 -0.005 0.000 0.799 197 K CB 1.952 34.444 32.500 -0.014 0.000 1.154 197 K HN 0.489 nan 8.250 nan 0.000 0.425 198 A N 2.741 125.566 122.820 0.008 0.000 2.264 198 A HA 0.471 4.791 4.320 -0.000 0.000 0.304 198 A C -0.465 177.132 177.584 0.021 0.000 1.100 198 A CA -0.397 51.650 52.037 0.017 0.000 0.839 198 A CB 0.660 19.669 19.000 0.015 0.000 1.121 198 A HN 0.659 nan 8.150 nan 0.000 0.496 199 K N 0.763 121.182 120.400 0.033 0.000 2.270 199 K HA 0.601 4.921 4.320 -0.000 0.000 0.255 199 K C -1.524 175.097 176.600 0.034 0.000 0.936 199 K CA -0.471 55.840 56.287 0.041 0.000 0.809 199 K CB 1.044 33.584 32.500 0.068 0.000 1.131 199 K HN 0.584 nan 8.250 nan 0.000 0.427 200 I N 4.900 125.489 120.570 0.032 0.000 2.281 200 I HA 0.062 4.232 4.170 -0.000 0.000 0.293 200 I C 0.901 177.043 176.117 0.042 0.000 1.085 200 I CA -0.154 61.162 61.300 0.026 0.000 1.257 200 I CB 1.042 39.053 38.000 0.019 0.000 1.430 200 I HN 0.651 nan 8.210 nan 0.000 0.489 201 E N 5.899 126.123 120.200 0.041 0.000 2.502 201 E HA 0.054 4.404 4.350 -0.000 0.000 0.194 201 E C 0.540 177.173 176.600 0.055 0.000 1.062 201 E CA 0.275 56.717 56.400 0.069 0.000 0.867 201 E CB 0.371 30.112 29.700 0.068 0.000 0.888 201 E HN 0.474 nan 8.360 nan 0.000 0.510 202 R N 1.313 121.833 120.500 0.034 0.000 2.658 202 R HA 0.040 4.380 4.340 -0.000 0.000 0.287 202 R C -1.041 175.276 176.300 0.029 0.000 1.209 202 R CA -0.348 55.773 56.100 0.035 0.000 1.046 202 R CB 0.954 31.272 30.300 0.029 0.000 1.247 202 R HN -0.123 nan 8.270 nan 0.000 0.405 203 Q N 1.557 121.376 119.800 0.032 0.000 2.364 203 Q HA 0.381 4.721 4.340 -0.000 0.000 0.267 203 Q C 0.272 176.293 176.000 0.036 0.000 0.999 203 Q CA 0.359 56.180 55.803 0.029 0.000 0.886 203 Q CB 1.670 30.425 28.738 0.028 0.000 1.243 203 Q HN 0.824 nan 8.270 nan 0.000 0.415 204 G N -0.409 108.415 108.800 0.039 0.000 2.649 204 G HA2 0.454 4.414 3.960 -0.000 0.000 0.290 204 G HA3 0.454 4.414 3.960 -0.000 0.000 0.290 204 G C -0.198 174.739 174.900 0.061 0.000 1.426 204 G CA -0.105 45.033 45.100 0.063 0.000 0.794 204 G HN 0.487 nan 8.290 nan 0.000 0.483 205 T N -3.718 110.893 114.554 0.095 0.000 3.041 205 T HA 0.215 4.565 4.350 -0.000 0.000 0.276 205 T C 1.145 175.774 174.700 -0.119 0.000 0.948 205 T CA 0.379 62.470 62.100 -0.015 0.000 0.885 205 T CB 0.157 68.985 68.868 -0.067 0.000 1.175 205 T HN 0.388 nan 8.240 nan 0.000 0.529 206 H N 0.827 119.897 119.070 0.001 0.000 2.388 206 H HA 0.600 5.156 4.556 -0.000 0.000 0.304 206 H C 0.488 175.797 175.328 -0.032 0.000 1.049 206 H CA 0.511 56.542 56.048 -0.029 0.000 1.371 206 H CB 0.623 30.342 29.762 -0.072 0.000 1.436 206 H HN 0.376 nan 8.280 nan 0.000 0.544 207 I N -0.057 120.580 120.570 0.111 0.000 2.894 207 I HA 0.279 4.449 4.170 -0.000 0.000 0.302 207 I C -1.006 175.156 176.117 0.075 0.000 1.188 207 I CA -0.720 60.631 61.300 0.086 0.000 1.014 207 I CB 2.281 40.298 38.000 0.029 0.000 1.242 207 I HN -0.037 nan 8.210 nan 0.000 0.430 208 T N 5.331 119.932 114.554 0.079 0.000 2.749 208 T HA 0.481 4.831 4.350 -0.000 0.000 0.287 208 T C -0.619 174.103 174.700 0.036 0.000 0.970 208 T CA -0.364 61.765 62.100 0.048 0.000 0.980 208 T CB 1.243 70.136 68.868 0.042 0.000 0.924 208 T HN 0.257 nan 8.240 nan 0.000 0.456 209 V N 4.452 124.376 119.914 0.017 0.000 2.409 209 V HA 0.512 4.632 4.120 -0.000 0.000 0.291 209 V C -0.162 175.926 176.094 -0.010 0.000 1.020 209 V CA -0.732 61.571 62.300 0.004 0.000 0.848 209 V CB 1.679 33.497 31.823 -0.009 0.000 0.990 209 V HN 0.688 nan 8.190 nan 0.000 0.430 210 V N 3.686 123.597 119.914 -0.006 0.000 2.628 210 V HA 0.884 5.004 4.120 -0.000 0.000 0.306 210 V C -0.052 176.032 176.094 -0.017 0.000 1.045 210 V CA -0.137 62.160 62.300 -0.006 0.000 0.905 210 V CB 1.983 33.816 31.823 0.016 0.000 0.997 210 V HN 0.959 nan 8.190 nan 0.000 0.436 211 S N 2.041 117.724 115.700 -0.029 0.000 2.636 211 S HA 0.712 5.182 4.470 -0.000 0.000 0.266 211 S C -1.732 172.856 174.600 -0.021 0.000 1.147 211 S CA -0.531 57.635 58.200 -0.056 0.000 0.815 211 S CB 1.707 64.822 63.200 -0.142 0.000 1.119 211 S HN 1.309 nan 8.310 nan 0.000 0.470 212 H N -0.038 118.975 119.070 -0.094 0.000 2.961 212 H HA 0.863 5.419 4.556 -0.000 0.000 0.371 212 H C -0.010 175.278 175.328 -0.067 0.000 1.190 212 H CA 0.124 56.133 56.048 -0.064 0.000 1.138 212 H CB 1.022 30.768 29.762 -0.027 0.000 1.816 212 H HN 0.989 nan 8.280 nan 0.000 0.551 213 S N 0.168 115.884 115.700 0.027 0.000 3.251 213 S HA -0.351 4.119 4.470 -0.000 0.000 0.633 213 S C 1.764 176.320 174.600 -0.074 0.000 2.788 213 S CA 1.334 59.547 58.200 0.021 0.000 3.086 213 S CB -0.857 62.331 63.200 -0.020 0.000 0.327 213 S HN 1.177 nan 8.310 nan 0.000 1.718 214 R N 2.202 122.682 120.500 -0.033 0.000 2.119 214 R HA -0.085 4.255 4.340 -0.000 0.000 0.246 214 R C -0.955 175.147 176.300 -0.331 0.000 1.146 214 R CA 2.444 58.519 56.100 -0.042 0.000 0.962 214 R CB -1.133 29.120 30.300 -0.079 0.000 0.863 214 R HN 0.547 nan 8.270 nan 0.000 0.442 215 P HA -0.043 nan 4.420 nan 0.000 0.234 215 P C 1.016 178.059 177.300 -0.428 0.000 1.167 215 P CA 0.552 63.410 63.100 -0.404 0.000 0.763 215 P CB 0.070 31.622 31.700 -0.246 0.000 0.835 216 V N 0.576 120.135 119.914 -0.591 0.000 2.490 216 V HA -0.175 3.944 4.120 -0.000 0.000 0.250 216 V C 2.697 178.280 176.094 -0.850 0.000 1.061 216 V CA 2.476 64.311 62.300 -0.775 0.000 1.064 216 V CB -1.684 29.462 31.823 -1.128 0.000 0.670 216 V HN 0.182 nan 8.190 nan 0.000 0.461 217 G N -1.195 107.125 108.800 -0.800 0.000 2.442 217 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 217 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 217 G C 1.315 176.191 174.900 -0.038 0.000 1.141 217 G CA 1.073 46.055 45.100 -0.195 0.000 0.763 217 G HN 0.666 nan 8.290 nan 0.000 0.554 218 H N -1.127 117.889 119.070 -0.089 0.000 2.470 218 H HA 0.009 4.565 4.556 -0.000 0.000 0.289 218 H C 2.513 177.801 175.328 -0.066 0.000 1.033 218 H CA 0.459 56.478 56.048 -0.048 0.000 1.331 218 H CB 0.124 29.860 29.762 -0.044 0.000 1.414 218 H HN 0.374 nan 8.280 nan 0.000 0.545 219 C N 0.601 119.892 119.300 -0.014 0.000 2.432 219 C HA -0.078 4.382 4.460 -0.000 0.000 0.280 219 C C 2.559 177.527 174.990 -0.037 0.000 1.353 219 C CA 0.511 59.502 59.018 -0.044 0.000 1.766 219 C CB -0.857 26.820 27.740 -0.105 0.000 1.924 219 C HN 0.518 nan 8.230 nan 0.000 0.509 220 L N 0.504 121.698 121.223 -0.049 0.000 2.156 220 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 220 L C 2.634 179.531 176.870 0.044 0.000 1.095 220 L CA 1.348 56.191 54.840 0.004 0.000 0.770 220 L CB -0.624 41.458 42.059 0.037 0.000 0.914 220 L HN 0.415 nan 8.230 nan 0.000 0.439 221 E N 0.224 120.463 120.200 0.066 0.000 2.072 221 E HA -0.186 4.163 4.350 -0.000 0.000 0.191 221 E C 2.321 178.939 176.600 0.030 0.000 0.985 221 E CA 1.088 57.524 56.400 0.059 0.000 0.801 221 E CB -0.085 29.660 29.700 0.075 0.000 0.750 221 E HN 0.478 nan 8.360 nan 0.000 0.452 222 A N 1.225 124.059 122.820 0.023 0.000 1.969 222 A HA -0.068 4.251 4.320 -0.000 0.000 0.218 222 A C 2.316 179.901 177.584 0.001 0.000 1.169 222 A CA 1.507 53.550 52.037 0.009 0.000 0.635 222 A CB -0.435 18.571 19.000 0.010 0.000 0.810 222 A HN 0.288 nan 8.150 nan 0.000 0.445 223 A N -0.375 122.447 122.820 0.002 0.000 2.015 223 A HA 0.265 4.585 4.320 -0.000 0.000 0.219 223 A C 2.378 179.962 177.584 0.001 0.000 1.163 223 A CA 1.727 53.763 52.037 -0.002 0.000 0.646 223 A CB -0.675 18.326 19.000 0.002 0.000 0.806 223 A HN 0.907 nan 8.150 nan 0.000 0.448 224 A N -0.568 122.259 122.820 0.011 0.000 1.898 224 A HA 0.114 4.434 4.320 -0.000 0.000 0.214 224 A C 2.145 179.729 177.584 0.000 0.000 1.183 224 A CA 1.371 53.415 52.037 0.011 0.000 0.622 224 A CB -0.800 18.215 19.000 0.024 0.000 0.824 224 A HN 0.324 nan 8.150 nan 0.000 0.444 225 V N 0.308 120.221 119.914 -0.001 0.000 2.332 225 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 225 V C 2.539 178.621 176.094 -0.020 0.000 1.055 225 V CA 2.064 64.359 62.300 -0.008 0.000 1.038 225 V CB -0.754 31.065 31.823 -0.007 0.000 0.651 225 V HN 0.559 nan 8.190 nan 0.000 0.450 226 L N 0.600 121.807 121.223 -0.027 0.000 2.109 226 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 226 L C 2.525 179.357 176.870 -0.064 0.000 1.086 226 L CA 1.648 56.459 54.840 -0.048 0.000 0.760 226 L CB -0.502 41.525 42.059 -0.054 0.000 0.910 226 L HN 0.552 nan 8.230 nan 0.000 0.437 227 S N -1.148 114.522 115.700 -0.050 0.000 2.607 227 S HA -0.079 4.391 4.470 -0.000 0.000 0.224 227 S C 1.643 176.218 174.600 -0.042 0.000 0.969 227 S CA 0.261 58.428 58.200 -0.054 0.000 0.927 227 S CB -0.217 62.965 63.200 -0.030 0.000 0.772 227 S HN 0.344 nan 8.310 nan 0.000 0.533 228 K N 1.048 121.428 120.400 -0.033 0.000 2.362 228 K HA -0.007 4.313 4.320 -0.000 0.000 0.200 228 K C 0.700 177.277 176.600 -0.037 0.000 1.046 228 K CA 1.186 57.456 56.287 -0.028 0.000 0.952 228 K CB -0.023 32.465 32.500 -0.019 0.000 0.753 228 K HN 0.606 nan 8.250 nan 0.000 0.466 229 E N -0.579 119.588 120.200 -0.054 0.000 2.651 229 E HA 0.161 4.511 4.350 -0.000 0.000 0.208 229 E C 0.299 176.841 176.600 -0.096 0.000 0.997 229 E CA -0.011 56.351 56.400 -0.064 0.000 1.020 229 E CB 1.115 30.776 29.700 -0.064 0.000 1.052 229 E HN 0.263 nan 8.360 nan 0.000 0.465 230 G N 0.873 109.612 108.800 -0.101 0.000 2.179 230 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 230 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 230 G C 0.220 174.939 174.900 -0.302 0.000 1.010 230 G CA 0.177 45.194 45.100 -0.138 0.000 0.736 230 G HN 0.251 nan 8.290 nan 0.000 0.513 231 V N 1.527 121.258 119.914 -0.305 0.000 2.368 231 V HA 0.359 4.478 4.120 -0.000 0.000 0.266 231 V C 0.073 175.991 176.094 -0.293 0.000 1.045 231 V CA -0.650 61.369 62.300 -0.468 0.000 0.899 231 V CB 1.448 33.112 31.823 -0.264 0.000 1.006 231 V HN 0.321 nan 8.190 nan 0.000 0.470 232 E N 3.665 123.710 120.200 -0.258 0.000 2.081 232 E HA 0.279 4.629 4.350 -0.000 0.000 0.281 232 E C -0.559 176.099 176.600 0.096 0.000 0.986 232 E CA -0.277 56.146 56.400 0.037 0.000 0.796 232 E CB 1.432 31.222 29.700 0.151 0.000 1.085 232 E HN 0.615 nan 8.360 nan 0.000 0.398 233 C N 2.387 121.709 119.300 0.036 0.000 2.466 233 C HA 0.268 4.728 4.460 -0.000 0.000 0.379 233 C C 0.941 175.953 174.990 0.037 0.000 1.251 233 C CA -0.632 58.407 59.018 0.036 0.000 2.263 233 C CB -0.098 27.648 27.740 0.010 0.000 2.511 233 C HN 0.699 nan 8.230 nan 0.000 0.573 234 E N 1.137 121.358 120.200 0.035 0.000 2.081 234 E HA 0.455 4.805 4.350 -0.000 0.000 0.281 234 E C -1.164 175.442 176.600 0.008 0.000 0.986 234 E CA -0.163 56.252 56.400 0.024 0.000 0.796 234 E CB 0.704 30.419 29.700 0.025 0.000 1.085 234 E HN 0.535 nan 8.360 nan 0.000 0.398 235 V N 6.942 126.854 119.914 -0.002 0.000 2.350 235 V HA 0.310 4.430 4.120 -0.000 0.000 0.276 235 V C 0.057 176.133 176.094 -0.030 0.000 1.028 235 V CA -0.516 61.767 62.300 -0.028 0.000 0.860 235 V CB 0.901 32.693 31.823 -0.052 0.000 0.990 235 V HN 0.677 nan 8.190 nan 0.000 0.453 236 I N 4.750 125.301 120.570 -0.031 0.000 2.336 236 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 236 I C 0.415 176.507 176.117 -0.042 0.000 0.991 236 I CA -0.155 61.131 61.300 -0.022 0.000 1.227 236 I CB 1.115 39.111 38.000 -0.006 0.000 1.366 236 I HN 0.625 nan 8.210 nan 0.000 0.466 237 N N 6.264 124.945 118.700 -0.031 0.000 2.420 237 N HA 0.225 4.965 4.740 -0.000 0.000 0.249 237 N C 0.895 176.419 175.510 0.024 0.000 1.033 237 N CA -0.457 52.577 53.050 -0.027 0.000 0.944 237 N CB 0.941 39.435 38.487 0.012 0.000 1.113 237 N HN 0.682 nan 8.380 nan 0.000 0.502 238 M N 2.681 122.304 119.600 0.039 0.000 2.065 238 M HA -0.178 4.302 4.480 -0.000 0.000 0.259 238 M C 1.383 177.713 176.300 0.051 0.000 1.069 238 M CA 1.630 56.959 55.300 0.049 0.000 1.110 238 M CB -0.073 32.567 32.600 0.067 0.000 1.328 238 M HN 0.732 nan 8.290 nan 0.000 0.405 239 R N -2.347 118.200 120.500 0.078 0.000 1.238 239 R HA -0.168 4.171 4.340 -0.000 0.000 0.031 239 R C 0.060 176.385 176.300 0.042 0.000 0.958 239 R CA 1.875 58.019 56.100 0.073 0.000 1.983 239 R CB -1.824 28.512 30.300 0.059 0.000 0.178 239 R HN 0.323 nan 8.270 nan 0.000 0.730 240 T N 1.301 115.867 114.554 0.019 0.000 2.829 240 T HA 0.440 4.790 4.350 -0.000 0.000 0.282 240 T C 1.138 175.825 174.700 -0.021 0.000 0.990 240 T CA -0.564 61.536 62.100 0.000 0.000 1.028 240 T CB 1.587 70.456 68.868 0.001 0.000 0.951 240 T HN 0.143 nan 8.240 nan 0.000 0.460 241 I N 1.494 122.038 120.570 -0.043 0.000 2.731 241 I HA 0.219 4.389 4.170 -0.000 0.000 0.260 241 I C 1.104 177.210 176.117 -0.017 0.000 1.138 241 I CA 0.827 62.087 61.300 -0.066 0.000 1.461 241 I CB -0.143 37.792 38.000 -0.109 0.000 1.128 241 I HN 0.461 nan 8.210 nan 0.000 0.438 242 R N 2.801 123.301 120.500 0.001 0.000 2.515 242 R HA 0.370 4.710 4.340 -0.000 0.000 0.291 242 R C -2.947 173.360 176.300 0.012 0.000 1.046 242 R CA -1.376 54.732 56.100 0.015 0.000 0.914 242 R CB 2.630 32.950 30.300 0.034 0.000 1.191 242 R HN -0.173 nan 8.270 nan 0.000 0.435 243 P HA 0.219 nan 4.420 nan 0.000 0.297 243 P C -0.238 177.064 177.300 0.003 0.000 1.342 243 P CA -0.574 62.529 63.100 0.005 0.000 0.801 243 P CB 1.211 32.913 31.700 0.003 0.000 0.920 244 M N 0.891 120.493 119.600 0.004 0.000 2.240 244 M HA 0.258 4.738 4.480 -0.000 0.000 0.317 244 M C 0.314 176.616 176.300 0.003 0.000 1.087 244 M CA 0.410 55.712 55.300 0.003 0.000 1.176 244 M CB 0.098 32.700 32.600 0.004 0.000 1.439 244 M HN 0.106 nan 8.290 nan 0.000 0.452 245 D N 2.149 122.552 120.400 0.004 0.000 2.524 245 D HA 0.201 4.841 4.640 -0.000 0.000 0.222 245 D C 0.183 176.484 176.300 0.002 0.000 1.142 245 D CA -0.251 53.750 54.000 0.002 0.000 0.973 245 D CB 0.735 41.536 40.800 0.002 0.000 1.025 245 D HN 0.730 nan 8.370 nan 0.000 0.519 246 M N 2.361 121.963 119.600 0.002 0.000 2.288 246 M HA 0.003 4.483 4.480 -0.000 0.000 0.266 246 M C 1.477 177.775 176.300 -0.004 0.000 1.072 246 M CA 1.247 56.549 55.300 0.003 0.000 1.132 246 M CB 0.057 32.661 32.600 0.007 0.000 1.386 246 M HN 0.239 nan 8.290 nan 0.000 0.432 247 E N -0.894 119.301 120.200 -0.007 0.000 2.048 247 E HA -0.247 4.103 4.350 -0.000 0.000 0.202 247 E C 1.798 178.385 176.600 -0.021 0.000 1.021 247 E CA 2.264 58.655 56.400 -0.015 0.000 0.825 247 E CB -0.712 28.979 29.700 -0.014 0.000 0.756 247 E HN 0.478 nan 8.360 nan 0.000 0.454 248 T N 1.459 116.004 114.554 -0.015 0.000 2.635 248 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 248 T C 2.015 176.704 174.700 -0.018 0.000 1.040 248 T CA 1.575 63.666 62.100 -0.015 0.000 1.156 248 T CB -0.398 68.466 68.868 -0.006 0.000 0.863 248 T HN 0.136 nan 8.240 nan 0.000 0.430 249 I N 0.989 121.553 120.570 -0.010 0.000 2.264 249 I HA -0.192 3.977 4.170 -0.000 0.000 0.248 249 I C 2.642 178.747 176.117 -0.021 0.000 1.111 249 I CA 1.387 62.682 61.300 -0.007 0.000 1.382 249 I CB -0.520 37.484 38.000 0.006 0.000 1.060 249 I HN 0.365 nan 8.210 nan 0.000 0.418 250 E N 1.250 121.432 120.200 -0.031 0.000 2.015 250 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 250 E C 2.439 178.970 176.600 -0.114 0.000 0.991 250 E CA 1.190 57.555 56.400 -0.060 0.000 0.802 250 E CB -0.298 29.373 29.700 -0.049 0.000 0.759 250 E HN 0.487 nan 8.360 nan 0.000 0.447 251 A N 1.689 124.449 122.820 -0.101 0.000 1.893 251 A HA -0.358 3.962 4.320 -0.000 0.000 0.222 251 A C 2.368 179.884 177.584 -0.112 0.000 1.309 251 A CA 2.836 54.804 52.037 -0.114 0.000 0.681 251 A CB -1.240 17.719 19.000 -0.069 0.000 0.842 251 A HN 0.310 nan 8.150 nan 0.000 0.468 252 S N -1.311 114.350 115.700 -0.066 0.000 2.399 252 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 252 S C 1.814 176.389 174.600 -0.042 0.000 1.022 252 S CA 1.648 59.823 58.200 -0.042 0.000 0.983 252 S CB -0.522 62.668 63.200 -0.016 0.000 0.803 252 S HN 0.346 nan 8.310 nan 0.000 0.480 253 V N 2.208 122.090 119.914 -0.054 0.000 2.548 253 V HA -0.073 4.047 4.120 -0.000 0.000 0.249 253 V C 2.391 178.443 176.094 -0.071 0.000 1.055 253 V CA 1.773 64.055 62.300 -0.031 0.000 1.065 253 V CB -0.600 31.218 31.823 -0.008 0.000 0.681 253 V HN 0.563 nan 8.190 nan 0.000 0.462 254 M N -0.348 119.107 119.600 -0.241 0.000 2.279 254 M HA -0.186 4.294 4.480 -0.000 0.000 0.264 254 M C 2.228 178.448 176.300 -0.133 0.000 1.062 254 M CA 1.660 56.666 55.300 -0.488 0.000 1.099 254 M CB -0.451 31.585 32.600 -0.940 0.000 1.394 254 M HN 0.278 nan 8.290 nan 0.000 0.426 255 K N 0.455 120.808 120.400 -0.078 0.000 2.078 255 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 255 K C 2.071 178.684 176.600 0.021 0.000 1.043 255 K CA 1.815 58.092 56.287 -0.016 0.000 0.960 255 K CB -0.075 32.409 32.500 -0.026 0.000 0.761 255 K HN 0.333 nan 8.250 nan 0.000 0.448 256 T N -1.870 112.702 114.554 0.031 0.000 3.014 256 T HA 0.006 4.356 4.350 -0.000 0.000 0.263 256 T C 0.537 175.336 174.700 0.165 0.000 1.078 256 T CA 1.333 63.480 62.100 0.078 0.000 1.135 256 T CB -0.354 68.570 68.868 0.093 0.000 0.895 256 T HN 0.545 nan 8.240 nan 0.000 0.480 257 N N -0.307 118.447 118.700 0.090 0.000 2.936 257 N HA -0.159 4.581 4.740 -0.000 0.000 0.236 257 N C -0.729 174.625 175.510 -0.259 0.000 0.930 257 N CA 1.203 54.230 53.050 -0.037 0.000 0.966 257 N CB -1.352 37.091 38.487 -0.072 0.000 1.090 257 N HN 0.662 nan 8.380 nan 0.000 0.592 258 H N -0.843 118.242 119.070 0.025 0.000 2.946 258 H HA 0.808 5.364 4.556 0.000 0.000 0.365 258 H C -1.080 174.263 175.328 0.026 0.000 1.197 258 H CA -0.719 55.343 56.048 0.024 0.000 1.131 258 H CB 1.716 31.492 29.762 0.024 0.000 1.849 258 H HN 0.063 nan 8.280 nan 0.000 0.555 259 L N 1.149 122.461 121.223 0.148 0.000 2.493 259 L HA 0.644 4.984 4.340 -0.000 0.000 0.265 259 L C -1.838 175.078 176.870 0.077 0.000 0.954 259 L CA -0.469 54.426 54.840 0.091 0.000 0.844 259 L CB 1.835 43.934 42.059 0.068 0.000 1.302 259 L HN 0.509 nan 8.230 nan 0.000 0.405 260 V N 2.863 122.812 119.914 0.058 0.000 2.638 260 V HA 0.657 4.777 4.120 -0.000 0.000 0.306 260 V C -0.284 175.829 176.094 0.032 0.000 1.052 260 V CA -0.203 62.124 62.300 0.045 0.000 0.885 260 V CB 2.437 34.284 31.823 0.041 0.000 0.999 260 V HN 0.869 nan 8.190 nan 0.000 0.424 261 T N 2.111 116.685 114.554 0.032 0.000 2.767 261 T HA 0.726 5.076 4.350 -0.000 0.000 0.284 261 T C -0.696 174.014 174.700 0.017 0.000 0.973 261 T CA -0.624 61.492 62.100 0.026 0.000 0.996 261 T CB 1.399 70.290 68.868 0.038 0.000 0.927 261 T HN 0.317 nan 8.240 nan 0.000 0.456 262 V N 4.972 124.884 119.914 -0.003 0.000 2.326 262 V HA 0.464 4.584 4.120 -0.000 0.000 0.281 262 V C 0.098 176.161 176.094 -0.052 0.000 1.015 262 V CA -0.746 61.540 62.300 -0.023 0.000 0.823 262 V CB 0.572 32.370 31.823 -0.043 0.000 1.009 262 V HN 1.059 nan 8.190 nan 0.000 0.436 263 E N 3.049 123.226 120.200 -0.037 0.000 2.299 263 E HA 0.661 5.011 4.350 -0.000 0.000 0.265 263 E C 0.918 177.458 176.600 -0.101 0.000 0.911 263 E CA -0.479 55.877 56.400 -0.072 0.000 0.789 263 E CB 2.156 31.901 29.700 0.075 0.000 1.246 263 E HN 0.388 nan 8.360 nan 0.000 0.427 264 G N 1.842 110.536 108.800 -0.177 0.000 2.404 264 G HA2 0.015 3.975 3.960 -0.000 0.000 0.215 264 G HA3 0.015 3.975 3.960 -0.000 0.000 0.215 264 G C 0.687 175.503 174.900 -0.140 0.000 1.174 264 G CA 0.602 45.611 45.100 -0.152 0.000 0.780 264 G HN 0.587 nan 8.290 nan 0.000 0.537 265 G N -1.546 107.164 108.800 -0.150 0.000 2.543 265 G HA2 0.426 4.386 3.960 -0.000 0.000 0.267 265 G HA3 0.426 4.386 3.960 -0.000 0.000 0.267 265 G C -0.392 174.424 174.900 -0.140 0.000 1.406 265 G CA -0.926 43.989 45.100 -0.307 0.000 1.048 265 G HN 0.079 nan 8.290 nan 0.000 0.548 266 W N 0.643 121.880 121.300 -0.105 0.000 2.137 266 W HA 0.230 4.890 4.660 -0.000 0.000 0.344 266 W C -1.164 175.325 176.519 -0.049 0.000 1.286 266 W CA -1.764 55.534 57.345 -0.079 0.000 1.240 266 W CB 0.335 29.739 29.460 -0.093 0.000 1.141 266 W HN 0.324 nan 8.180 nan 0.000 0.579 267 P HA -0.141 nan 4.420 nan 0.000 0.214 267 P C 0.016 177.330 177.300 0.023 0.000 1.162 267 P CA 1.499 64.642 63.100 0.072 0.000 0.874 267 P CB 0.257 31.975 31.700 0.030 0.000 0.784 268 Q N -0.482 119.312 119.800 -0.010 0.000 2.337 268 Q HA 0.128 4.468 4.340 -0.000 0.000 0.270 268 Q C -0.144 175.815 176.000 -0.067 0.000 1.002 268 Q CA -0.246 55.438 55.803 -0.200 0.000 0.888 268 Q CB -0.126 28.465 28.738 -0.245 0.000 1.222 268 Q HN 0.118 nan 8.270 nan 0.000 0.400 269 F N -0.651 119.323 119.950 0.041 0.000 3.093 269 F HA -0.271 4.256 4.527 -0.000 0.000 0.283 269 F C 0.982 176.819 175.800 0.063 0.000 0.848 269 F CA 0.834 58.858 58.000 0.041 0.000 1.059 269 F CB -1.995 37.022 39.000 0.028 0.000 1.191 269 F HN 0.648 nan 8.300 nan 0.000 0.514 270 G N -0.274 108.610 108.800 0.141 0.000 2.547 270 G HA2 0.429 4.389 3.960 -0.000 0.000 0.291 270 G HA3 0.429 4.389 3.960 -0.000 0.000 0.291 270 G C 0.865 175.822 174.900 0.095 0.000 1.211 270 G CA -0.221 44.953 45.100 0.123 0.000 0.950 270 G HN 0.077 nan 8.290 nan 0.000 0.504 271 V N 1.334 121.296 119.914 0.080 0.000 2.317 271 V HA -0.231 3.889 4.120 -0.000 0.000 0.251 271 V C 3.108 179.240 176.094 0.063 0.000 1.065 271 V CA 2.643 64.981 62.300 0.062 0.000 1.049 271 V CB -1.316 30.539 31.823 0.054 0.000 0.651 271 V HN 0.861 nan 8.190 nan 0.000 0.450 272 G N -0.329 108.509 108.800 0.063 0.000 2.459 272 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 272 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 272 G C 1.811 176.735 174.900 0.040 0.000 1.183 272 G CA 1.453 46.583 45.100 0.049 0.000 0.776 272 G HN 0.687 nan 8.290 nan 0.000 0.552 273 A N 0.821 123.661 122.820 0.032 0.000 1.954 273 A HA -0.249 4.071 4.320 -0.000 0.000 0.222 273 A C 2.201 179.808 177.584 0.040 0.000 1.199 273 A CA 2.670 54.721 52.037 0.023 0.000 0.657 273 A CB -0.501 18.507 19.000 0.014 0.000 0.823 273 A HN 0.488 nan 8.150 nan 0.000 0.463 274 E N -0.246 119.986 120.200 0.054 0.000 2.112 274 E HA -0.012 4.338 4.350 -0.000 0.000 0.190 274 E C 1.714 178.339 176.600 0.041 0.000 0.979 274 E CA 1.028 57.460 56.400 0.054 0.000 0.814 274 E CB -0.351 29.387 29.700 0.064 0.000 0.762 274 E HN 0.642 nan 8.360 nan 0.000 0.460 275 I N -0.126 120.468 120.570 0.040 0.000 2.286 275 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 275 I C 2.073 178.213 176.117 0.038 0.000 1.115 275 I CA 0.662 61.984 61.300 0.037 0.000 1.392 275 I CB -0.186 37.837 38.000 0.039 0.000 1.065 275 I HN 0.271 nan 8.210 nan 0.000 0.418 276 C N 0.482 119.805 119.300 0.039 0.000 2.450 276 C HA -0.021 4.439 4.460 -0.000 0.000 0.279 276 C C 3.122 178.131 174.990 0.032 0.000 1.335 276 C CA 0.864 59.906 59.018 0.041 0.000 1.749 276 C CB -1.024 26.737 27.740 0.035 0.000 1.963 276 C HN 0.582 nan 8.230 nan 0.000 0.501 277 A N 0.412 123.245 122.820 0.023 0.000 1.872 277 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 277 A C 2.278 179.862 177.584 -0.001 0.000 1.187 277 A CA 1.005 53.045 52.037 0.006 0.000 0.614 277 A CB -0.447 18.562 19.000 0.015 0.000 0.826 277 A HN 0.474 nan 8.150 nan 0.000 0.442 278 R N -0.253 120.256 120.500 0.013 0.000 2.094 278 R HA -0.131 4.208 4.340 -0.000 0.000 0.239 278 R C 1.983 178.296 176.300 0.021 0.000 1.137 278 R CA 1.373 57.481 56.100 0.013 0.000 0.943 278 R CB -0.972 29.340 30.300 0.020 0.000 0.850 278 R HN 0.475 nan 8.270 nan 0.000 0.433 279 I N 0.971 121.566 120.570 0.041 0.000 2.194 279 I HA -0.294 3.876 4.170 -0.000 0.000 0.246 279 I C 2.434 178.617 176.117 0.110 0.000 1.093 279 I CA 1.313 62.659 61.300 0.077 0.000 1.355 279 I CB -0.593 37.462 38.000 0.092 0.000 1.046 279 I HN 0.224 nan 8.210 nan 0.000 0.413 280 M N -0.008 119.619 119.600 0.046 0.000 2.229 280 M HA -0.206 4.274 4.480 -0.000 0.000 0.264 280 M C 1.877 178.050 176.300 -0.213 0.000 1.063 280 M CA 1.644 56.860 55.300 -0.139 0.000 1.114 280 M CB -0.051 32.402 32.600 -0.245 0.000 1.387 280 M HN 0.154 nan 8.290 nan 0.000 0.420 281 E N -0.416 119.728 120.200 -0.094 0.000 2.299 281 E HA 0.069 4.419 4.350 -0.000 0.000 0.193 281 E C 0.964 177.552 176.600 -0.019 0.000 0.998 281 E CA 0.231 56.585 56.400 -0.076 0.000 0.851 281 E CB 0.149 29.822 29.700 -0.046 0.000 0.795 281 E HN 0.557 nan 8.360 nan 0.000 0.492 282 G N 1.387 110.200 108.800 0.022 0.000 2.535 282 G HA2 0.115 4.075 3.960 -0.000 0.000 0.303 282 G HA3 0.115 4.075 3.960 -0.000 0.000 0.303 282 G C -1.649 173.309 174.900 0.097 0.000 1.237 282 G CA -0.943 44.185 45.100 0.048 0.000 0.986 282 G HN -0.135 nan 8.290 nan 0.000 0.494 283 P HA -0.161 nan 4.420 nan 0.000 0.216 283 P C 1.661 179.092 177.300 0.218 0.000 1.150 283 P CA 1.935 65.118 63.100 0.138 0.000 0.843 283 P CB 0.047 31.797 31.700 0.083 0.000 0.787 284 A N -1.472 121.438 122.820 0.149 0.000 2.239 284 A HA -0.084 4.236 4.320 -0.000 0.000 0.209 284 A C 1.864 179.626 177.584 0.296 0.000 1.171 284 A CA 0.190 52.327 52.037 0.167 0.000 0.768 284 A CB -1.698 17.305 19.000 0.005 0.000 0.790 284 A HN 0.073 nan 8.150 nan 0.000 0.478 285 F N 1.794 121.817 119.950 0.121 0.000 2.120 285 F HA -0.215 4.312 4.527 -0.000 0.000 0.300 285 F C 1.844 177.699 175.800 0.091 0.000 1.095 285 F CA 2.016 60.067 58.000 0.084 0.000 1.249 285 F CB -0.206 38.824 39.000 0.050 0.000 0.995 285 F HN 0.322 nan 8.300 nan 0.000 0.480 286 N N -0.558 118.199 118.700 0.095 0.000 2.515 286 N HA -0.106 4.634 4.740 -0.000 0.000 0.185 286 N C 1.268 176.634 175.510 -0.240 0.000 1.109 286 N CA 0.664 53.613 53.050 -0.170 0.000 0.903 286 N CB -0.352 38.051 38.487 -0.140 0.000 0.969 286 N HN 0.338 nan 8.380 nan 0.000 0.450 287 F N 0.374 120.247 119.950 -0.129 0.000 2.765 287 F HA 0.162 4.689 4.527 -0.000 0.000 0.302 287 F C 0.615 176.308 175.800 -0.178 0.000 1.111 287 F CA -0.422 57.505 58.000 -0.121 0.000 1.359 287 F CB 0.273 39.233 39.000 -0.068 0.000 1.097 287 F HN -0.091 nan 8.300 nan 0.000 0.577 288 L N 1.185 122.356 121.223 -0.086 0.000 2.295 288 L HA 0.150 4.490 4.340 -0.000 0.000 0.288 288 L C 0.712 177.419 176.870 -0.273 0.000 1.079 288 L CA 0.206 54.940 54.840 -0.177 0.000 0.830 288 L CB 0.086 42.047 42.059 -0.163 0.000 1.200 288 L HN -0.070 nan 8.230 nan 0.000 0.438 289 D N 2.840 123.028 120.400 -0.352 0.000 2.323 289 D HA 0.207 4.847 4.640 -0.000 0.000 0.209 289 D C 0.288 176.436 176.300 -0.253 0.000 0.973 289 D CA 0.733 54.540 54.000 -0.321 0.000 0.874 289 D CB 0.498 41.074 40.800 -0.373 0.000 0.930 289 D HN 0.541 nan 8.370 nan 0.000 0.521 290 A N 0.404 123.064 122.820 -0.266 0.000 2.587 290 A HA 0.573 4.893 4.320 -0.000 0.000 0.293 290 A C -2.637 174.919 177.584 -0.047 0.000 1.087 290 A CA -1.261 50.726 52.037 -0.085 0.000 0.692 290 A CB 1.252 20.282 19.000 0.050 0.000 1.291 290 A HN -0.199 nan 8.150 nan 0.000 0.407 291 P HA 0.313 nan 4.420 nan 0.000 0.265 291 P C 0.108 177.440 177.300 0.053 0.000 1.193 291 P CA 0.425 63.548 63.100 0.039 0.000 0.765 291 P CB 0.612 32.341 31.700 0.049 0.000 0.823 292 A N 3.540 126.399 122.820 0.065 0.000 2.498 292 A HA 0.406 4.726 4.320 -0.000 0.000 0.239 292 A C 0.611 178.232 177.584 0.061 0.000 1.068 292 A CA -0.099 51.979 52.037 0.068 0.000 0.766 292 A CB -0.214 18.830 19.000 0.074 0.000 1.003 292 A HN 0.501 nan 8.150 nan 0.000 0.497 293 V N 0.342 120.291 119.914 0.058 0.000 3.155 293 V HA 0.850 4.970 4.120 -0.000 0.000 0.313 293 V C -0.294 175.827 176.094 0.045 0.000 1.162 293 V CA -1.331 61.000 62.300 0.050 0.000 1.048 293 V CB 1.762 33.618 31.823 0.054 0.000 1.092 293 V HN 0.904 nan 8.190 nan 0.000 0.447 294 R N 0.326 120.849 120.500 0.039 0.000 2.534 294 R HA 0.804 5.144 4.340 -0.000 0.000 0.301 294 R C -1.618 174.702 176.300 0.034 0.000 0.961 294 R CA -0.693 55.427 56.100 0.033 0.000 0.871 294 R CB 2.296 32.611 30.300 0.024 0.000 1.170 294 R HN 0.629 nan 8.270 nan 0.000 0.446 295 V N 2.763 122.695 119.914 0.031 0.000 2.384 295 V HA 0.444 4.564 4.120 -0.000 0.000 0.287 295 V C 0.312 176.415 176.094 0.016 0.000 1.020 295 V CA -0.473 61.842 62.300 0.026 0.000 0.850 295 V CB 1.301 33.140 31.823 0.027 0.000 0.987 295 V HN 1.035 nan 8.190 nan 0.000 0.436 296 T N 1.567 116.131 114.554 0.016 0.000 2.645 296 T HA 0.753 5.103 4.350 -0.000 0.000 0.273 296 T C 0.312 175.020 174.700 0.013 0.000 0.960 296 T CA -0.311 61.798 62.100 0.016 0.000 1.051 296 T CB 1.483 70.372 68.868 0.035 0.000 1.366 296 T HN 0.815 nan 8.240 nan 0.000 0.536 297 G N -0.197 108.614 108.800 0.018 0.000 2.503 297 G HA2 0.541 4.501 3.960 -0.000 0.000 0.257 297 G HA3 0.541 4.501 3.960 -0.000 0.000 0.257 297 G C 0.274 175.225 174.900 0.084 0.000 1.214 297 G CA -0.372 44.745 45.100 0.028 0.000 0.839 297 G HN 1.065 nan 8.290 nan 0.000 0.559 298 A N 0.941 123.806 122.820 0.075 0.000 2.466 298 A HA 0.297 4.617 4.320 -0.000 0.000 0.238 298 A C 0.507 178.177 177.584 0.143 0.000 1.074 298 A CA -0.098 51.983 52.037 0.074 0.000 0.774 298 A CB 0.325 19.351 19.000 0.044 0.000 1.015 298 A HN 0.567 nan 8.150 nan 0.000 0.498 299 D N 0.693 121.133 120.400 0.066 0.000 2.845 299 D HA 0.381 5.021 4.640 -0.000 0.000 0.235 299 D C -0.280 175.963 176.300 -0.095 0.000 1.158 299 D CA 0.378 54.372 54.000 -0.009 0.000 0.990 299 D CB -0.495 40.272 40.800 -0.055 0.000 1.094 299 D HN 0.471 nan 8.370 nan 0.000 0.486 300 V N -1.278 118.628 119.914 -0.014 0.000 3.159 300 V HA 0.732 4.852 4.120 -0.000 0.000 0.308 300 V C -2.652 173.494 176.094 0.087 0.000 1.190 300 V CA -2.243 60.034 62.300 -0.038 0.000 1.037 300 V CB 1.464 33.300 31.823 0.021 0.000 1.060 300 V HN -0.098 nan 8.190 nan 0.000 0.437 301 P HA 0.386 nan 4.420 nan 0.000 0.272 301 P C -0.610 176.815 177.300 0.209 0.000 1.240 301 P CA -0.439 62.790 63.100 0.215 0.000 0.791 301 P CB 0.288 32.052 31.700 0.106 0.000 0.978 302 M N 3.540 123.268 119.600 0.213 0.000 2.184 302 M HA 0.293 4.773 4.480 -0.000 0.000 0.351 302 M C -2.364 174.009 176.300 0.123 0.000 1.395 302 M CA -2.129 53.254 55.300 0.139 0.000 1.117 302 M CB 0.202 32.855 32.600 0.089 0.000 1.708 302 M HN 0.178 nan 8.290 nan 0.000 0.468 303 P HA 0.086 nan 4.420 nan 0.000 0.278 303 P C -0.665 176.728 177.300 0.155 0.000 1.266 303 P CA -0.153 63.017 63.100 0.116 0.000 0.807 303 P CB 0.648 32.396 31.700 0.079 0.000 1.094 304 Y N 1.326 121.643 120.300 0.029 0.000 2.266 304 Y HA 0.313 4.863 4.550 -0.000 0.000 0.294 304 Y C 1.117 177.027 175.900 0.018 0.000 1.127 304 Y CA 0.590 58.705 58.100 0.025 0.000 1.140 304 Y CB -0.850 37.625 38.460 0.024 0.000 1.071 304 Y HN 0.419 nan 8.280 nan 0.000 0.525 305 A N 2.785 125.501 122.820 -0.174 0.000 2.546 305 A HA 0.032 4.352 4.320 -0.000 0.000 0.243 305 A C 1.613 179.058 177.584 -0.231 0.000 1.063 305 A CA -0.035 51.818 52.037 -0.305 0.000 0.757 305 A CB 0.057 18.999 19.000 -0.095 0.000 0.991 305 A HN 0.458 nan 8.150 nan 0.000 0.503 306 K N 1.976 122.218 120.400 -0.263 0.000 2.032 306 K HA -0.229 4.091 4.320 -0.000 0.000 0.218 306 K C 1.690 178.233 176.600 -0.095 0.000 1.054 306 K CA 2.378 58.568 56.287 -0.160 0.000 0.941 306 K CB -0.417 32.002 32.500 -0.135 0.000 0.720 306 K HN 0.846 nan 8.250 nan 0.000 0.449 307 I N 0.778 121.302 120.570 -0.078 0.000 2.226 307 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 307 I C 2.138 178.229 176.117 -0.044 0.000 1.100 307 I CA 0.950 62.219 61.300 -0.053 0.000 1.374 307 I CB 0.036 38.011 38.000 -0.043 0.000 1.057 307 I HN 0.152 nan 8.210 nan 0.000 0.413 308 L N 0.307 121.505 121.223 -0.041 0.000 2.027 308 L HA -0.238 4.102 4.340 -0.000 0.000 0.206 308 L C 2.561 179.421 176.870 -0.017 0.000 1.074 308 L CA 1.796 56.623 54.840 -0.021 0.000 0.745 308 L CB -0.805 41.251 42.059 -0.006 0.000 0.898 308 L HN 0.356 nan 8.230 nan 0.000 0.433 309 E N 0.482 120.666 120.200 -0.027 0.000 2.077 309 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 309 E C 1.490 178.078 176.600 -0.020 0.000 0.989 309 E CA 1.468 57.858 56.400 -0.016 0.000 0.800 309 E CB 0.050 29.735 29.700 -0.025 0.000 0.746 309 E HN 0.362 nan 8.360 nan 0.000 0.452 310 D N 0.500 120.880 120.400 -0.033 0.000 2.357 310 D HA -0.128 4.512 4.640 -0.000 0.000 0.216 310 D C 0.634 176.915 176.300 -0.032 0.000 0.973 310 D CA 0.751 54.731 54.000 -0.034 0.000 0.912 310 D CB -0.184 40.591 40.800 -0.042 0.000 0.900 310 D HN 0.236 nan 8.370 nan 0.000 0.501 311 N N -0.722 117.962 118.700 -0.027 0.000 2.282 311 N HA 0.110 4.850 4.740 -0.000 0.000 0.240 311 N C 0.184 175.685 175.510 -0.015 0.000 1.182 311 N CA 0.020 53.053 53.050 -0.028 0.000 0.874 311 N CB 1.038 39.506 38.487 -0.032 0.000 1.126 311 N HN -0.091 nan 8.380 nan 0.000 0.516 312 S N -0.047 115.651 115.700 -0.005 0.000 2.559 312 S HA 0.356 4.826 4.470 -0.000 0.000 0.226 312 S C 0.490 175.096 174.600 0.009 0.000 1.030 312 S CA -0.103 58.105 58.200 0.014 0.000 0.956 312 S CB 1.347 64.565 63.200 0.030 0.000 0.900 312 S HN 0.162 nan 8.310 nan 0.000 0.510 313 I N 3.435 124.002 120.570 -0.004 0.000 2.530 313 I HA 0.361 4.531 4.170 -0.000 0.000 0.297 313 I C -2.519 173.597 176.117 -0.001 0.000 1.011 313 I CA -2.705 58.590 61.300 -0.007 0.000 1.107 313 I CB 2.227 40.226 38.000 -0.002 0.000 1.285 313 I HN -0.106 nan 8.210 nan 0.000 0.436 314 P HA 0.035 nan 4.420 nan 0.000 0.268 314 P C -1.334 175.974 177.300 0.013 0.000 1.204 314 P CA -0.170 62.934 63.100 0.007 0.000 0.768 314 P CB 0.635 32.343 31.700 0.013 0.000 0.842 315 Q N 1.552 121.333 119.800 -0.032 0.000 2.301 315 Q HA 0.204 4.544 4.340 -0.000 0.000 0.267 315 Q C 1.568 177.519 176.000 -0.081 0.000 1.035 315 Q CA -1.054 54.692 55.803 -0.095 0.000 0.856 315 Q CB 1.416 30.098 28.738 -0.093 0.000 1.337 315 Q HN 0.095 nan 8.270 nan 0.000 0.450 316 V N 1.584 121.415 119.914 -0.139 0.000 2.317 316 V HA -0.354 3.766 4.120 -0.000 0.000 0.251 316 V C 1.887 177.970 176.094 -0.019 0.000 1.065 316 V CA 1.922 64.182 62.300 -0.066 0.000 1.049 316 V CB -0.478 31.298 31.823 -0.078 0.000 0.651 316 V HN 0.635 nan 8.190 nan 0.000 0.450 317 K N 0.568 120.952 120.400 -0.025 0.000 2.032 317 K HA -0.235 4.085 4.320 -0.000 0.000 0.218 317 K C 1.784 178.417 176.600 0.055 0.000 1.054 317 K CA 2.181 58.474 56.287 0.009 0.000 0.941 317 K CB -1.181 31.306 32.500 -0.021 0.000 0.720 317 K HN 0.594 nan 8.250 nan 0.000 0.449 318 D N 0.383 120.794 120.400 0.019 0.000 2.144 318 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 318 D C 2.175 178.531 176.300 0.094 0.000 0.978 318 D CA 0.820 54.845 54.000 0.041 0.000 0.833 318 D CB -0.257 40.534 40.800 -0.015 0.000 0.961 318 D HN 0.238 nan 8.370 nan 0.000 0.470 319 I N 0.898 121.502 120.570 0.057 0.000 2.226 319 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 319 I C 2.524 178.680 176.117 0.065 0.000 1.100 319 I CA 0.883 62.215 61.300 0.053 0.000 1.374 319 I CB -0.168 37.851 38.000 0.031 0.000 1.057 319 I HN -0.071 nan 8.210 nan 0.000 0.413 320 I N -0.107 120.504 120.570 0.069 0.000 2.233 320 I HA -0.282 3.887 4.170 -0.000 0.000 0.243 320 I C 2.523 178.686 176.117 0.078 0.000 1.093 320 I CA 1.312 62.642 61.300 0.051 0.000 1.380 320 I CB -0.327 37.696 38.000 0.039 0.000 1.067 320 I HN 0.125 nan 8.210 nan 0.000 0.413 321 F N 1.955 121.894 119.950 -0.018 0.000 2.120 321 F HA -0.323 4.204 4.527 -0.000 0.000 0.300 321 F C 2.463 178.257 175.800 -0.010 0.000 1.095 321 F CA 1.742 59.733 58.000 -0.015 0.000 1.249 321 F CB -0.200 38.792 39.000 -0.014 0.000 0.995 321 F HN 0.022 nan 8.300 nan 0.000 0.480 322 A N 0.403 123.351 122.820 0.213 0.000 1.898 322 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 322 A C 2.279 179.864 177.584 0.002 0.000 1.181 322 A CA 1.828 53.935 52.037 0.117 0.000 0.620 322 A CB -1.092 17.984 19.000 0.127 0.000 0.819 322 A HN 0.509 nan 8.150 nan 0.000 0.442 323 I N -0.817 119.749 120.570 -0.007 0.000 2.252 323 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 323 I C 2.477 178.547 176.117 -0.079 0.000 1.102 323 I CA 1.425 62.707 61.300 -0.030 0.000 1.385 323 I CB -0.197 37.788 38.000 -0.025 0.000 1.064 323 I HN 0.273 nan 8.210 nan 0.000 0.414 324 K N 0.515 120.843 120.400 -0.120 0.000 2.097 324 K HA -0.198 4.122 4.320 -0.000 0.000 0.205 324 K C 2.131 178.614 176.600 -0.194 0.000 1.050 324 K CA 1.097 57.287 56.287 -0.163 0.000 0.938 324 K CB -0.020 32.365 32.500 -0.191 0.000 0.718 324 K HN -0.022 nan 8.250 nan 0.000 0.442 325 K N 0.454 120.701 120.400 -0.254 0.000 2.057 325 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 325 K C 1.904 178.451 176.600 -0.088 0.000 1.049 325 K CA 1.756 57.912 56.287 -0.217 0.000 0.931 325 K CB -0.271 32.093 32.500 -0.226 0.000 0.714 325 K HN 0.037 nan 8.250 nan 0.000 0.440 326 T N 0.741 115.269 114.554 -0.044 0.000 2.708 326 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 326 T C 1.411 176.126 174.700 0.024 0.000 1.037 326 T CA 1.138 63.255 62.100 0.029 0.000 1.146 326 T CB -0.101 68.809 68.868 0.070 0.000 0.865 326 T HN 0.122 nan 8.240 nan 0.000 0.435 327 L N 0.939 122.111 121.223 -0.085 0.000 2.650 327 L HA 0.173 4.513 4.340 -0.000 0.000 0.235 327 L C 0.699 177.520 176.870 -0.082 0.000 1.149 327 L CA -0.011 54.725 54.840 -0.173 0.000 0.887 327 L CB -0.789 41.147 42.059 -0.206 0.000 1.021 327 L HN 0.343 nan 8.230 nan 0.000 0.441 328 N N 0.628 119.296 118.700 -0.053 0.000 2.701 328 N HA -0.234 4.505 4.740 -0.000 0.000 0.250 328 N C -0.063 175.410 175.510 -0.061 0.000 1.046 328 N CA 0.662 53.684 53.050 -0.047 0.000 0.733 328 N CB -0.650 37.831 38.487 -0.010 0.000 0.973 328 N HN 0.597 nan 8.380 nan 0.000 0.541 329 I N 0.000 120.519 120.570 -0.085 0.000 2.984 329 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 329 I CA 0.000 61.251 61.300 -0.081 0.000 1.566 329 I CB 0.000 37.950 38.000 -0.083 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494