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 1e9n_1_B DATA FIRST_RESID 43 DATA SEQUENCE ALYEDPPDQK TSPSGKPATL KICSWNVDGL RAWIKKKGLD WVKEEAPDIL DATA SEQUENCE CLQETKCSEN KLPAELQELP GLSHQYWSAP SXXEGYSGVG LLSRQCPLKV DATA SEQUENCE SYGIGDEEHD QEGRVIVAEF DSFVLVTAYV PNAGRGLVRL EYRQRWDEAF DATA SEQUENCE RKFLKGLASR KPLVLCGDLN VAHEEIDLRN PKGNKKNAGF TPQERQGFGE DATA SEQUENCE LLQAVPLADS FRHLYPNTPY AYTFWTYMMN ARSKNVGWRL DYFLLSHSLL DATA SEQUENCE PALCDSKIRS KALGSDHCPI TLYLAL 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 43 A HA 0.000 nan 4.320 nan 0.000 0.244 43 A C 0.000 177.282 177.584 -0.504 0.000 1.274 43 A CA 0.000 51.585 52.037 -0.754 0.000 0.836 43 A CB 0.000 18.811 19.000 -0.315 0.000 0.831 44 L N 0.320 121.381 121.223 -0.270 0.000 2.375 44 L HA 0.601 4.933 4.340 -0.013 0.000 0.271 44 L C -0.318 176.643 176.870 0.152 0.000 1.107 44 L CA -0.244 54.573 54.840 -0.038 0.000 0.806 44 L CB 0.319 42.360 42.059 -0.031 0.000 1.146 44 L HN 0.354 nan 8.230 nan 0.000 0.447 45 Y N 1.914 122.219 120.300 0.008 0.000 2.386 45 Y HA 0.440 4.982 4.550 -0.014 0.000 0.334 45 Y C -0.586 175.320 175.900 0.010 0.000 1.002 45 Y CA -0.843 57.273 58.100 0.026 0.000 1.068 45 Y CB 1.510 39.966 38.460 -0.005 0.000 1.203 45 Y HN 0.733 nan 8.280 nan 0.000 0.443 46 E N 5.107 124.789 120.200 -0.862 0.000 2.220 46 E HA 0.205 4.547 4.350 -0.013 0.000 0.256 46 E C -1.516 174.506 176.600 -0.963 0.000 0.881 46 E CA -0.835 55.160 56.400 -0.675 0.000 0.766 46 E CB 0.822 30.345 29.700 -0.295 0.000 1.187 46 E HN 0.697 nan 8.360 nan 0.000 0.419 47 D N 5.375 125.318 120.400 -0.761 0.000 2.493 47 D HA 0.078 4.711 4.640 -0.013 0.000 0.240 47 D C -2.011 174.163 176.300 -0.210 0.000 1.142 47 D CA -0.900 52.877 54.000 -0.372 0.000 0.872 47 D CB 0.866 41.689 40.800 0.038 0.000 1.173 47 D HN 0.255 nan 8.370 nan 0.000 0.467 48 P HA 0.247 nan 4.420 nan 0.000 0.274 48 P C -2.630 174.673 177.300 0.004 0.000 1.246 48 P CA -1.300 61.754 63.100 -0.077 0.000 0.795 48 P CB -0.375 31.292 31.700 -0.055 0.000 1.006 49 P HA 0.065 nan 4.420 nan 0.000 0.269 49 P C -0.579 176.750 177.300 0.050 0.000 1.209 49 P CA 0.247 63.365 63.100 0.029 0.000 0.776 49 P CB 0.066 31.772 31.700 0.010 0.000 0.876 50 D N 1.366 121.790 120.400 0.041 0.000 2.434 50 D HA 0.053 4.685 4.640 -0.013 0.000 0.252 50 D C 0.444 176.675 176.300 -0.116 0.000 1.185 50 D CA 0.590 54.588 54.000 -0.003 0.000 0.886 50 D CB 0.020 40.791 40.800 -0.049 0.000 1.148 50 D HN 0.262 nan 8.370 nan 0.000 0.483 51 Q N 1.856 121.595 119.800 -0.102 0.000 2.331 51 Q HA 0.199 4.532 4.340 -0.013 0.000 0.257 51 Q C -0.405 175.428 176.000 -0.277 0.000 0.957 51 Q CA -0.146 55.583 55.803 -0.122 0.000 0.923 51 Q CB 0.835 29.558 28.738 -0.026 0.000 1.212 51 Q HN 0.127 nan 8.270 nan 0.000 0.443 52 K N 1.902 122.125 120.400 -0.295 0.000 2.440 52 K HA 0.204 4.517 4.320 -0.013 0.000 0.206 52 K C -0.654 175.844 176.600 -0.170 0.000 1.025 52 K CA 0.242 56.318 56.287 -0.351 0.000 1.135 52 K CB 0.766 33.030 32.500 -0.393 0.000 0.856 52 K HN 0.789 nan 8.250 nan 0.000 0.502 53 T N -2.654 111.830 114.554 -0.115 0.000 2.909 53 T HA 0.423 4.766 4.350 -0.013 0.000 0.299 53 T C 0.110 174.778 174.700 -0.053 0.000 1.073 53 T CA -0.984 61.074 62.100 -0.069 0.000 0.999 53 T CB 1.670 70.504 68.868 -0.055 0.000 1.098 53 T HN 0.025 nan 8.240 nan 0.000 0.477 54 S N 1.619 117.295 115.700 -0.041 0.000 2.608 54 S HA 0.363 4.825 4.470 -0.013 0.000 0.261 54 S C -1.542 173.040 174.600 -0.031 0.000 1.314 54 S CA -0.999 57.180 58.200 -0.035 0.000 0.992 54 S CB 0.112 63.293 63.200 -0.033 0.000 0.935 54 S HN 0.592 nan 8.310 nan 0.000 0.564 55 P HA -0.072 nan 4.420 nan 0.000 0.219 55 P C 1.374 178.661 177.300 -0.021 0.000 1.146 55 P CA 1.530 64.616 63.100 -0.023 0.000 0.808 55 P CB -0.310 31.380 31.700 -0.017 0.000 0.779 56 S N -1.971 113.716 115.700 -0.021 0.000 2.593 56 S HA 0.301 4.763 4.470 -0.013 0.000 0.217 56 S C 1.587 176.176 174.600 -0.019 0.000 0.966 56 S CA 0.603 58.792 58.200 -0.018 0.000 0.914 56 S CB -1.015 62.176 63.200 -0.016 0.000 0.776 56 S HN 0.298 nan 8.310 nan 0.000 0.523 57 G N 0.984 109.771 108.800 -0.022 0.000 2.176 57 G HA2 -0.221 3.732 3.960 -0.013 0.000 0.232 57 G HA3 -0.221 3.732 3.960 -0.013 0.000 0.232 57 G C -0.149 174.737 174.900 -0.023 0.000 0.986 57 G CA -0.071 45.016 45.100 -0.023 0.000 0.643 57 G HN 0.616 nan 8.290 nan 0.000 0.522 58 K N 1.994 122.381 120.400 -0.022 0.000 2.298 58 K HA 0.456 4.768 4.320 -0.013 0.000 0.280 58 K C -2.355 174.229 176.600 -0.025 0.000 1.032 58 K CA -1.525 54.750 56.287 -0.020 0.000 0.958 58 K CB 1.280 33.769 32.500 -0.017 0.000 0.978 58 K HN 0.143 nan 8.250 nan 0.000 0.472 59 P HA 0.010 nan 4.420 nan 0.000 0.275 59 P C -0.732 176.557 177.300 -0.018 0.000 1.228 59 P CA -0.382 62.702 63.100 -0.027 0.000 0.786 59 P CB 0.728 32.416 31.700 -0.020 0.000 0.927 60 A N 2.457 125.266 122.820 -0.018 0.000 2.540 60 A HA 0.256 4.568 4.320 -0.013 0.000 0.239 60 A C 1.342 178.945 177.584 0.032 0.000 1.061 60 A CA 0.803 52.854 52.037 0.023 0.000 0.758 60 A CB -0.687 18.367 19.000 0.090 0.000 0.991 60 A HN 0.686 nan 8.150 nan 0.000 0.502 61 T N -0.315 114.250 114.554 0.018 0.000 2.959 61 T HA 0.398 4.741 4.350 -0.013 0.000 0.254 61 T C 0.030 174.729 174.700 -0.000 0.000 1.003 61 T CA 0.210 62.317 62.100 0.011 0.000 0.950 61 T CB -0.114 68.754 68.868 -0.000 0.000 1.090 61 T HN 0.613 nan 8.240 nan 0.000 0.503 62 L N 1.159 122.370 121.223 -0.021 0.000 2.410 62 L HA 0.687 5.020 4.340 -0.013 0.000 0.270 62 L C -1.196 175.617 176.870 -0.096 0.000 0.983 62 L CA -0.812 53.987 54.840 -0.068 0.000 0.822 62 L CB 2.236 44.210 42.059 -0.142 0.000 1.285 62 L HN 0.102 nan 8.230 nan 0.000 0.409 63 K N 5.972 126.304 120.400 -0.113 0.000 2.413 63 K HA 0.661 4.973 4.320 -0.013 0.000 0.257 63 K C -1.613 174.889 176.600 -0.163 0.000 0.946 63 K CA -0.461 55.687 56.287 -0.233 0.000 0.823 63 K CB 1.015 33.379 32.500 -0.226 0.000 1.109 63 K HN 0.678 nan 8.250 nan 0.000 0.427 64 I N 3.900 124.345 120.570 -0.208 0.000 2.433 64 I HA 0.306 4.468 4.170 -0.013 0.000 0.292 64 I C -0.671 175.513 176.117 0.112 0.000 1.001 64 I CA -1.139 60.145 61.300 -0.026 0.000 1.119 64 I CB 1.803 39.800 38.000 -0.005 0.000 1.289 64 I HN 0.627 nan 8.210 nan 0.000 0.438 65 C N 4.978 124.425 119.300 0.245 0.000 2.345 65 C HA 0.682 5.134 4.460 -0.013 0.000 0.323 65 C C 0.107 175.311 174.990 0.357 0.000 1.276 65 C CA -0.065 59.163 59.018 0.349 0.000 1.543 65 C CB 0.939 28.879 27.740 0.333 0.000 2.211 65 C HN 0.828 nan 8.230 nan 0.000 0.493 66 S N 5.029 120.921 115.700 0.321 0.000 2.500 66 S HA 0.859 5.321 4.470 -0.013 0.000 0.301 66 S C -1.729 172.967 174.600 0.161 0.000 1.092 66 S CA -0.276 58.012 58.200 0.146 0.000 1.030 66 S CB 0.992 64.117 63.200 -0.125 0.000 1.031 66 S HN 0.814 nan 8.310 nan 0.000 0.483 67 W N 4.684 125.922 121.300 -0.103 0.000 3.624 67 W HA 0.371 5.024 4.660 -0.012 0.000 0.312 67 W C -1.459 174.871 176.519 -0.315 0.000 1.203 67 W CA -1.029 56.207 57.345 -0.181 0.000 1.225 67 W CB 1.206 30.560 29.460 -0.176 0.000 1.321 67 W HN 0.655 nan 8.180 nan 0.000 0.506 68 N N 3.599 122.279 118.700 -0.033 0.000 2.437 68 N HA 0.178 4.911 4.740 -0.013 0.000 0.243 68 N C 0.668 175.852 175.510 -0.545 0.000 1.041 68 N CA 0.093 52.870 53.050 -0.455 0.000 0.940 68 N CB 1.385 39.382 38.487 -0.818 0.000 1.133 68 N HN 0.330 nan 8.380 nan 0.000 0.506 69 V N 0.476 119.925 119.914 -0.775 0.000 3.129 69 V HA 0.102 4.215 4.120 -0.013 0.000 0.259 69 V C 0.539 176.383 176.094 -0.418 0.000 1.116 69 V CA 0.841 62.551 62.300 -0.984 0.000 1.127 69 V CB -1.036 29.896 31.823 -1.484 0.000 0.742 69 V HN 0.768 nan 8.190 nan 0.000 0.474 70 D N 0.788 121.003 120.400 -0.309 0.000 2.705 70 D HA 0.120 4.752 4.640 -0.013 0.000 0.240 70 D C 0.384 176.655 176.300 -0.049 0.000 1.137 70 D CA 1.552 55.488 54.000 -0.107 0.000 0.677 70 D CB -1.476 39.365 40.800 0.068 0.000 1.049 70 D HN 1.975 nan 8.370 nan 0.000 0.427 71 G N -0.687 108.041 108.800 -0.120 0.000 3.209 71 G HA2 -0.152 3.800 3.960 -0.013 0.000 0.686 71 G HA3 -0.152 3.800 3.960 -0.013 0.000 0.686 71 G C 0.778 175.681 174.900 0.005 0.000 1.065 71 G CA -0.236 44.836 45.100 -0.047 0.000 0.812 71 G HN 0.433 nan 8.290 nan 0.000 0.573 72 L N 1.505 122.736 121.223 0.012 0.000 1.970 72 L HA -0.133 4.199 4.340 -0.013 0.000 0.212 72 L C 3.242 180.224 176.870 0.186 0.000 1.071 72 L CA 2.354 57.267 54.840 0.122 0.000 0.751 72 L CB -0.282 41.814 42.059 0.062 0.000 0.889 72 L HN 0.768 nan 8.230 nan 0.000 0.432 73 R N -0.469 120.079 120.500 0.080 0.000 2.092 73 R HA -0.109 4.223 4.340 -0.013 0.000 0.231 73 R C 2.304 178.637 176.300 0.054 0.000 1.119 73 R CA 1.186 57.316 56.100 0.050 0.000 0.970 73 R CB -0.574 29.732 30.300 0.011 0.000 0.864 73 R HN 0.373 nan 8.270 nan 0.000 0.440 74 A N 0.996 123.857 122.820 0.069 0.000 1.902 74 A HA -0.196 4.116 4.320 -0.013 0.000 0.217 74 A C 1.879 179.518 177.584 0.092 0.000 1.181 74 A CA 1.137 53.212 52.037 0.063 0.000 0.623 74 A CB -0.795 18.242 19.000 0.062 0.000 0.818 74 A HN 0.565 nan 8.150 nan 0.000 0.443 75 W N 0.594 121.846 121.300 -0.080 0.000 2.333 75 W HA -0.199 4.454 4.660 -0.013 0.000 0.316 75 W C 1.821 178.292 176.519 -0.081 0.000 1.215 75 W CA 1.925 59.193 57.345 -0.129 0.000 1.278 75 W CB -0.577 28.744 29.460 -0.231 0.000 1.154 75 W HN 0.296 nan 8.180 nan 0.000 0.486 76 I N 0.898 121.380 120.570 -0.146 0.000 2.208 76 I HA -0.344 3.818 4.170 -0.013 0.000 0.245 76 I C 2.458 178.438 176.117 -0.228 0.000 1.097 76 I CA 2.156 63.261 61.300 -0.325 0.000 1.363 76 I CB -0.620 37.317 38.000 -0.106 0.000 1.051 76 I HN -0.041 nan 8.210 nan 0.000 0.413 77 K N 1.624 121.957 120.400 -0.112 0.000 2.209 77 K HA -0.129 4.184 4.320 -0.013 0.000 0.204 77 K C 1.066 177.617 176.600 -0.081 0.000 1.048 77 K CA 1.539 57.780 56.287 -0.076 0.000 0.940 77 K CB 0.010 32.489 32.500 -0.036 0.000 0.729 77 K HN 0.095 nan 8.250 nan 0.000 0.451 78 K N 1.586 121.927 120.400 -0.098 0.000 3.101 78 K HA 0.120 4.432 4.320 -0.013 0.000 0.229 78 K C -0.895 175.649 176.600 -0.093 0.000 1.232 78 K CA -0.137 56.115 56.287 -0.058 0.000 1.210 78 K CB 0.377 32.876 32.500 -0.001 0.000 1.284 78 K HN 0.144 nan 8.250 nan 0.000 0.448 79 K N -1.419 118.902 120.400 -0.133 0.000 3.071 79 K HA -0.230 4.083 4.320 -0.013 0.000 0.265 79 K C 0.827 177.297 176.600 -0.217 0.000 1.060 79 K CA 0.516 56.725 56.287 -0.129 0.000 0.767 79 K CB -2.222 30.262 32.500 -0.026 0.000 1.241 79 K HN 0.606 nan 8.250 nan 0.000 0.486 80 G N 1.513 109.929 108.800 -0.640 0.000 2.484 80 G HA2 -0.206 3.746 3.960 -0.013 0.000 0.215 80 G HA3 -0.206 3.746 3.960 -0.013 0.000 0.215 80 G C 1.364 175.932 174.900 -0.554 0.000 1.219 80 G CA 0.769 45.178 45.100 -1.153 0.000 0.791 80 G HN 0.271 nan 8.290 nan 0.000 0.550 81 L N 0.845 121.653 121.223 -0.692 0.000 2.263 81 L HA -0.101 4.231 4.340 -0.013 0.000 0.216 81 L C 2.182 179.053 176.870 0.002 0.000 1.111 81 L CA 1.111 55.832 54.840 -0.199 0.000 0.773 81 L CB -0.336 41.612 42.059 -0.185 0.000 0.906 81 L HN 0.246 nan 8.230 nan 0.000 0.439 82 D N -1.375 119.025 120.400 -0.001 0.000 2.162 82 D HA -0.196 4.436 4.640 -0.013 0.000 0.203 82 D C 1.719 178.095 176.300 0.127 0.000 0.967 82 D CA 0.807 54.843 54.000 0.059 0.000 0.840 82 D CB -0.187 40.634 40.800 0.035 0.000 0.972 82 D HN 0.414 nan 8.370 nan 0.000 0.482 83 W N 1.841 123.200 121.300 0.098 0.000 2.388 83 W HA -0.149 4.503 4.660 -0.014 0.000 0.294 83 W C 1.988 178.630 176.519 0.205 0.000 1.212 83 W CA 0.923 58.373 57.345 0.175 0.000 1.271 83 W CB -0.156 29.471 29.460 0.277 0.000 1.126 83 W HN -0.272 nan 8.180 nan 0.000 0.535 84 V N 1.713 121.896 119.914 0.448 0.000 2.407 84 V HA -0.327 3.785 4.120 -0.013 0.000 0.248 84 V C 2.460 178.571 176.094 0.029 0.000 1.055 84 V CA 2.131 64.624 62.300 0.321 0.000 1.049 84 V CB -0.797 31.314 31.823 0.481 0.000 0.662 84 V HN 0.126 nan 8.190 nan 0.000 0.455 85 K N -0.435 119.981 120.400 0.027 0.000 2.026 85 K HA -0.195 4.118 4.320 -0.013 0.000 0.208 85 K C 2.162 178.701 176.600 -0.102 0.000 1.048 85 K CA 1.217 57.494 56.287 -0.017 0.000 0.929 85 K CB -0.315 32.187 32.500 0.004 0.000 0.713 85 K HN 0.352 nan 8.250 nan 0.000 0.439 86 E N 1.169 121.252 120.200 -0.194 0.000 2.150 86 E HA -0.179 4.163 4.350 -0.013 0.000 0.193 86 E C 1.897 178.284 176.600 -0.354 0.000 0.985 86 E CA 1.083 57.328 56.400 -0.258 0.000 0.814 86 E CB 0.154 29.678 29.700 -0.294 0.000 0.752 86 E HN 0.246 nan 8.360 nan 0.000 0.466 87 E N 0.296 120.158 120.200 -0.563 0.000 2.107 87 E HA 0.010 4.353 4.350 -0.013 0.000 0.191 87 E C 0.282 176.756 176.600 -0.211 0.000 0.982 87 E CA 1.080 57.164 56.400 -0.525 0.000 0.809 87 E CB -0.177 29.007 29.700 -0.860 0.000 0.756 87 E HN 0.182 nan 8.360 nan 0.000 0.459 88 A N 0.857 123.597 122.820 -0.134 0.000 2.362 88 A HA -0.156 4.156 4.320 -0.013 0.000 0.290 88 A C -2.151 175.423 177.584 -0.017 0.000 1.441 88 A CA 0.683 52.694 52.037 -0.043 0.000 0.743 88 A CB -2.041 16.936 19.000 -0.039 0.000 1.125 88 A HN 0.318 nan 8.150 nan 0.000 0.378 89 P HA 0.373 nan 4.420 nan 0.000 0.278 89 P C 0.261 177.583 177.300 0.036 0.000 1.266 89 P CA -0.314 62.793 63.100 0.012 0.000 0.807 89 P CB 0.723 32.462 31.700 0.065 0.000 1.094 90 D N -0.481 119.932 120.400 0.022 0.000 2.305 90 D HA 0.152 4.785 4.640 -0.013 0.000 0.206 90 D C 0.557 176.902 176.300 0.074 0.000 0.974 90 D CA 1.155 55.178 54.000 0.038 0.000 0.871 90 D CB 0.427 41.229 40.800 0.003 0.000 0.947 90 D HN 0.340 nan 8.370 nan 0.000 0.516 91 I N 0.954 121.573 120.570 0.082 0.000 2.607 91 I HA 0.227 4.389 4.170 -0.013 0.000 0.290 91 I C -1.373 174.839 176.117 0.158 0.000 1.129 91 I CA -0.963 60.418 61.300 0.134 0.000 1.042 91 I CB 2.934 41.020 38.000 0.143 0.000 1.242 91 I HN -0.271 nan 8.210 nan 0.000 0.421 92 L N 6.832 128.156 121.223 0.168 0.000 2.343 92 L HA 0.624 4.957 4.340 -0.013 0.000 0.278 92 L C -1.048 175.903 176.870 0.134 0.000 0.996 92 L CA 0.042 54.995 54.840 0.188 0.000 0.831 92 L CB 1.180 43.369 42.059 0.216 0.000 1.232 92 L HN 0.683 nan 8.230 nan 0.000 0.413 93 C N 5.914 125.301 119.300 0.144 0.000 2.303 93 C HA 0.689 5.142 4.460 -0.013 0.000 0.326 93 C C -0.084 174.927 174.990 0.035 0.000 1.285 93 C CA -0.951 58.114 59.018 0.079 0.000 1.675 93 C CB 0.169 27.976 27.740 0.112 0.000 2.289 93 C HN 0.708 nan 8.230 nan 0.000 0.512 94 L N 3.313 124.504 121.223 -0.053 0.000 2.362 94 L HA 0.607 4.939 4.340 -0.013 0.000 0.271 94 L C -0.582 176.187 176.870 -0.169 0.000 1.002 94 L CA -0.449 54.300 54.840 -0.151 0.000 0.818 94 L CB 1.581 43.511 42.059 -0.215 0.000 1.298 94 L HN 0.580 nan 8.230 nan 0.000 0.420 95 Q N 0.763 120.398 119.800 -0.276 0.000 2.399 95 Q HA 0.409 4.742 4.340 -0.013 0.000 0.276 95 Q C -0.880 174.778 176.000 -0.569 0.000 1.098 95 Q CA -0.835 54.742 55.803 -0.376 0.000 0.827 95 Q CB 1.703 30.235 28.738 -0.343 0.000 1.386 95 Q HN 0.411 nan 8.270 nan 0.000 0.443 96 E N 0.407 120.126 120.200 -0.802 0.000 2.230 96 E HA -0.245 4.098 4.350 -0.013 0.000 0.206 96 E C 0.102 176.461 176.600 -0.402 0.000 1.309 96 E CA 0.673 56.613 56.400 -0.766 0.000 0.697 96 E CB -0.776 28.434 29.700 -0.817 0.000 1.146 96 E HN 0.909 nan 8.360 nan 0.000 0.363 97 T N -2.122 112.277 114.554 -0.259 0.000 2.857 97 T HA -0.111 4.232 4.350 -0.013 0.000 0.266 97 T C 1.065 175.709 174.700 -0.094 0.000 1.048 97 T CA 1.061 63.086 62.100 -0.124 0.000 1.139 97 T CB -0.041 68.839 68.868 0.020 0.000 0.874 97 T HN 0.424 nan 8.240 nan 0.000 0.455 98 K N -0.341 120.001 120.400 -0.096 0.000 3.088 98 K HA -0.159 4.154 4.320 -0.013 0.000 0.273 98 K C -0.335 176.250 176.600 -0.025 0.000 1.111 98 K CA 0.396 56.655 56.287 -0.046 0.000 0.803 98 K CB -2.341 30.140 32.500 -0.031 0.000 1.226 98 K HN 0.593 nan 8.250 nan 0.000 0.485 99 C N 1.744 121.023 119.300 -0.035 0.000 2.408 99 C HA 0.467 4.919 4.460 -0.013 0.000 0.321 99 C C 0.620 175.576 174.990 -0.057 0.000 1.245 99 C CA -0.209 58.775 59.018 -0.056 0.000 1.523 99 C CB 0.999 28.680 27.740 -0.097 0.000 2.178 99 C HN 0.473 nan 8.230 nan 0.000 0.488 100 S N 3.960 119.625 115.700 -0.057 0.000 2.572 100 S HA 0.131 4.594 4.470 -0.013 0.000 0.279 100 S C 0.866 175.406 174.600 -0.100 0.000 1.341 100 S CA 0.004 58.173 58.200 -0.052 0.000 1.043 100 S CB 0.596 63.772 63.200 -0.039 0.000 0.887 100 S HN 0.834 nan 8.310 nan 0.000 0.516 101 E N 2.579 122.740 120.200 -0.065 0.000 2.219 101 E HA -0.207 4.135 4.350 -0.013 0.000 0.198 101 E C 2.351 178.872 176.600 -0.131 0.000 0.998 101 E CA 1.509 57.859 56.400 -0.084 0.000 0.818 101 E CB -0.817 28.892 29.700 0.015 0.000 0.741 101 E HN 0.908 nan 8.360 nan 0.000 0.477 102 N N 1.546 120.188 118.700 -0.096 0.000 2.258 102 N HA -0.047 4.685 4.740 -0.013 0.000 0.183 102 N C 1.824 177.267 175.510 -0.111 0.000 1.029 102 N CA 1.182 54.180 53.050 -0.086 0.000 0.857 102 N CB -0.716 nan 38.487 nan 0.000 1.008 102 N HN 0.213 nan 8.380 nan 0.000 0.433 103 K N 0.609 120.944 120.400 -0.107 0.000 3.277 103 K HA 0.526 4.839 4.320 -0.013 0.000 0.291 103 K C 0.143 176.650 176.600 -0.155 0.000 0.994 103 K CA -0.168 56.055 56.287 -0.106 0.000 1.147 103 K CB -1.478 nan 32.500 nan 0.000 1.185 103 K HN 0.471 nan 8.250 nan 0.000 0.422 104 L N 1.610 122.704 121.223 -0.215 0.000 2.331 104 L HA 0.311 4.643 4.340 -0.013 0.000 0.278 104 L C -2.005 174.746 176.870 -0.198 0.000 1.106 104 L CA -1.867 52.791 54.840 -0.304 0.000 0.824 104 L CB 1.389 43.150 42.059 -0.497 0.000 1.142 104 L HN 0.238 nan 8.230 nan 0.000 0.443 105 P HA 0.078 nan 4.420 nan 0.000 0.267 105 P C 0.114 177.373 177.300 -0.068 0.000 1.205 105 P CA -0.111 62.936 63.100 -0.087 0.000 0.765 105 P CB 0.966 32.637 31.700 -0.048 0.000 0.828 106 A N 3.672 126.465 122.820 -0.045 0.000 1.940 106 A HA -0.236 4.077 4.320 -0.013 0.000 0.219 106 A C 1.954 179.538 177.584 -0.001 0.000 1.176 106 A CA 1.647 53.669 52.037 -0.025 0.000 0.631 106 A CB -1.038 17.950 19.000 -0.021 0.000 0.814 106 A HN 0.550 nan 8.150 nan 0.000 0.446 107 E N -0.360 119.841 120.200 0.002 0.000 2.233 107 E HA -0.183 4.159 4.350 -0.013 0.000 0.199 107 E C 1.765 178.393 176.600 0.048 0.000 1.004 107 E CA 0.952 57.362 56.400 0.016 0.000 0.819 107 E CB -0.174 29.533 29.700 0.011 0.000 0.738 107 E HN 0.524 nan 8.360 nan 0.000 0.478 108 L N 0.235 121.495 121.223 0.062 0.000 2.179 108 L HA -0.121 4.211 4.340 -0.013 0.000 0.208 108 L C 2.361 179.309 176.870 0.130 0.000 1.096 108 L CA 1.504 56.419 54.840 0.125 0.000 0.779 108 L CB -0.536 41.609 42.059 0.144 0.000 0.922 108 L HN 0.335 nan 8.230 nan 0.000 0.443 109 Q N -0.662 119.186 119.800 0.080 0.000 2.432 109 Q HA -0.109 4.223 4.340 -0.013 0.000 0.205 109 Q C 0.728 176.761 176.000 0.054 0.000 0.945 109 Q CA 0.656 56.507 55.803 0.080 0.000 0.924 109 Q CB 0.205 28.977 28.738 0.056 0.000 1.016 109 Q HN 0.267 nan 8.270 nan 0.000 0.503 110 E N 0.770 120.999 120.200 0.049 0.000 2.437 110 E HA 0.135 4.478 4.350 -0.013 0.000 0.189 110 E C -0.193 176.433 176.600 0.044 0.000 1.054 110 E CA -0.026 56.395 56.400 0.035 0.000 0.874 110 E CB 0.121 29.836 29.700 0.025 0.000 1.011 110 E HN 0.417 nan 8.360 nan 0.000 0.474 111 L N 3.633 124.897 121.223 0.068 0.000 2.456 111 L HA 0.025 4.357 4.340 -0.013 0.000 0.277 111 L C -0.988 175.911 176.870 0.049 0.000 1.124 111 L CA -1.206 53.680 54.840 0.076 0.000 0.880 111 L CB 0.432 42.562 42.059 0.119 0.000 1.192 111 L HN -0.070 nan 8.230 nan 0.000 0.463 112 P HA -0.193 nan 4.420 nan 0.000 0.216 112 P C 1.079 178.391 177.300 0.020 0.000 1.167 112 P CA 1.562 64.677 63.100 0.024 0.000 0.914 112 P CB 0.165 31.879 31.700 0.025 0.000 0.793 113 G N -1.631 107.189 108.800 0.033 0.000 3.371 113 G HA2 0.332 4.285 3.960 -0.013 0.000 0.248 113 G HA3 0.332 4.285 3.960 -0.013 0.000 0.248 113 G C 0.344 175.273 174.900 0.048 0.000 1.161 113 G CA -0.114 45.008 45.100 0.037 0.000 0.796 113 G HN 0.211 nan 8.290 nan 0.000 0.539 114 L N 1.458 122.705 121.223 0.040 0.000 2.625 114 L HA 0.184 4.517 4.340 -0.013 0.000 0.255 114 L C 1.543 178.409 176.870 -0.006 0.000 1.493 114 L CA -0.298 54.574 54.840 0.053 0.000 0.796 114 L CB 1.246 43.361 42.059 0.093 0.000 1.064 114 L HN 0.169 nan 8.230 nan 0.000 0.516 115 S N -2.174 113.456 115.700 -0.117 0.000 2.453 115 S HA 0.023 4.486 4.470 -0.013 0.000 0.231 115 S C 0.808 175.220 174.600 -0.313 0.000 1.005 115 S CA 0.380 58.441 58.200 -0.232 0.000 0.949 115 S CB -0.269 62.759 63.200 -0.287 0.000 0.774 115 S HN 0.428 nan 8.310 nan 0.000 0.510 116 H N 2.474 121.548 119.070 0.006 0.000 2.640 116 H HA 0.484 5.032 4.556 -0.013 0.000 0.297 116 H C -0.425 174.713 175.328 -0.316 0.000 1.073 116 H CA -0.175 55.805 56.048 -0.113 0.000 1.305 116 H CB 0.253 30.071 29.762 0.093 0.000 1.404 116 H HN 0.540 nan 8.280 nan 0.000 0.459 117 Q N 3.231 122.725 119.800 -0.509 0.000 2.340 117 Q HA 0.428 4.761 4.340 -0.013 0.000 0.268 117 Q C -1.112 174.349 176.000 -0.899 0.000 1.031 117 Q CA -0.778 54.699 55.803 -0.544 0.000 0.804 117 Q CB 2.304 31.035 28.738 -0.013 0.000 1.286 117 Q HN 0.522 nan 8.270 nan 0.000 0.448 118 Y N 0.263 120.360 120.300 -0.337 0.000 2.477 118 Y HA 0.626 5.168 4.550 -0.013 0.000 0.347 118 Y C -1.036 174.557 175.900 -0.512 0.000 0.981 118 Y CA -0.882 57.117 58.100 -0.169 0.000 1.033 118 Y CB 1.619 40.077 38.460 -0.003 0.000 1.245 118 Y HN 0.564 nan 8.280 nan 0.000 0.455 119 W N 0.502 122.023 121.300 0.369 0.000 3.138 119 W HA 0.679 5.332 4.660 -0.012 0.000 0.331 119 W C -0.765 175.876 176.519 0.204 0.000 1.166 119 W CA -0.803 56.678 57.345 0.227 0.000 1.212 119 W CB 2.287 31.810 29.460 0.105 0.000 1.399 119 W HN 0.381 nan 8.180 nan 0.000 0.514 120 S N 1.634 117.567 115.700 0.389 0.000 2.575 120 S HA 0.909 5.372 4.470 -0.013 0.000 0.278 120 S C -0.954 173.741 174.600 0.158 0.000 1.139 120 S CA -0.184 58.146 58.200 0.216 0.000 0.954 120 S CB 0.778 64.149 63.200 0.285 0.000 1.054 120 S HN 0.872 nan 8.310 nan 0.000 0.483 121 A N 4.457 127.329 122.820 0.087 0.000 2.552 121 A HA 0.985 5.298 4.320 -0.013 0.000 0.288 121 A C -3.140 174.469 177.584 0.041 0.000 1.193 121 A CA -1.591 50.481 52.037 0.058 0.000 0.713 121 A CB 0.997 20.024 19.000 0.046 0.000 1.305 121 A HN 0.584 nan 8.150 nan 0.000 0.424 122 P HA 0.476 nan 4.420 nan 0.000 0.282 122 P C 0.418 177.741 177.300 0.039 0.000 1.262 122 P CA 0.429 63.563 63.100 0.056 0.000 0.773 122 P CB 0.803 32.567 31.700 0.106 0.000 0.879 127 G N 0.508 109.342 108.800 0.056 0.000 2.166 127 G HA2 -0.307 3.646 3.960 -0.013 0.000 0.260 127 G HA3 -0.307 3.646 3.960 -0.013 0.000 0.260 127 G C -0.707 174.288 174.900 0.158 0.000 0.986 127 G CA 1.325 46.468 45.100 0.073 0.000 0.683 127 G HN 0.388 nan 8.290 nan 0.000 0.527 128 Y N -0.360 119.932 120.300 -0.013 0.000 2.479 128 Y HA 0.545 5.088 4.550 -0.012 0.000 0.338 128 Y C 0.492 176.398 175.900 0.011 0.000 1.055 128 Y CA 0.323 58.421 58.100 -0.002 0.000 1.023 128 Y CB 1.453 39.913 38.460 -0.001 0.000 1.287 128 Y HN 1.138 nan 8.280 nan 0.000 0.447 129 S N 2.863 118.190 115.700 -0.621 0.000 3.525 129 S HA 0.049 4.511 4.470 -0.013 0.000 0.629 129 S C 0.086 174.536 174.600 -0.250 0.000 2.621 129 S CA 2.297 60.212 58.200 -0.474 0.000 3.752 129 S CB -1.806 61.020 63.200 -0.622 0.000 0.260 129 S HN 2.818 nan 8.310 nan 0.000 1.214 130 G N -0.662 108.064 108.800 -0.123 0.000 2.999 130 G HA2 0.351 4.304 3.960 -0.013 0.000 0.686 130 G HA3 0.351 4.304 3.960 -0.013 0.000 0.686 130 G C -0.297 174.579 174.900 -0.040 0.000 1.057 130 G CA -0.031 45.048 45.100 -0.035 0.000 0.784 130 G HN 2.063 nan 8.290 nan 0.000 0.575 131 V N 0.825 120.781 119.914 0.069 0.000 3.001 131 V HA 1.091 5.204 4.120 -0.013 0.000 0.314 131 V C 0.608 176.785 176.094 0.139 0.000 1.099 131 V CA -0.003 62.337 62.300 0.068 0.000 0.989 131 V CB 2.050 33.915 31.823 0.069 0.000 1.040 131 V HN 2.458 nan 8.190 nan 0.000 0.434 132 G N 1.310 110.102 108.800 -0.013 0.000 2.659 132 G HA2 0.721 4.674 3.960 -0.013 0.000 0.296 132 G HA3 0.721 4.674 3.960 -0.013 0.000 0.296 132 G C -1.938 172.766 174.900 -0.327 0.000 1.369 132 G CA -0.812 44.066 45.100 -0.370 0.000 0.937 132 G HN 1.254 nan 8.290 nan 0.000 0.485 133 L N 1.311 122.273 121.223 -0.435 0.000 2.541 133 L HA 0.561 4.893 4.340 -0.013 0.000 0.266 133 L C -1.660 175.147 176.870 -0.106 0.000 0.966 133 L CA -0.765 53.997 54.840 -0.130 0.000 0.871 133 L CB 1.508 43.589 42.059 0.037 0.000 1.232 133 L HN 0.380 nan 8.230 nan 0.000 0.408 134 L N 3.823 125.020 121.223 -0.044 0.000 2.333 134 L HA 0.664 4.996 4.340 -0.013 0.000 0.280 134 L C -0.016 176.946 176.870 0.154 0.000 1.004 134 L CA -0.139 54.716 54.840 0.025 0.000 0.820 134 L CB 1.742 43.817 42.059 0.027 0.000 1.247 134 L HN 0.425 nan 8.230 nan 0.000 0.416 135 S N 1.455 117.291 115.700 0.227 0.000 2.521 135 S HA 0.476 4.938 4.470 -0.013 0.000 0.295 135 S C 0.865 175.644 174.600 0.299 0.000 1.098 135 S CA -0.631 57.748 58.200 0.299 0.000 0.999 135 S CB 1.586 65.065 63.200 0.465 0.000 1.034 135 S HN 0.756 nan 8.310 nan 0.000 0.483 136 R N 2.143 122.779 120.500 0.228 0.000 2.075 136 R HA 0.042 4.374 4.340 -0.013 0.000 0.232 136 R C 0.143 176.636 176.300 0.321 0.000 1.126 136 R CA 1.276 57.491 56.100 0.192 0.000 0.963 136 R CB 0.025 30.401 30.300 0.127 0.000 0.858 136 R HN 0.656 nan 8.270 nan 0.000 0.435 137 Q N -0.338 119.670 119.800 0.347 0.000 2.245 137 Q HA 0.194 4.527 4.340 -0.013 0.000 0.256 137 Q C -1.118 175.032 176.000 0.250 0.000 0.942 137 Q CA -0.791 55.214 55.803 0.337 0.000 0.896 137 Q CB 2.575 31.456 28.738 0.237 0.000 1.272 137 Q HN 0.192 nan 8.270 nan 0.000 0.442 138 C N 4.354 123.509 119.300 -0.241 0.000 2.651 138 C HA 0.256 4.709 4.460 -0.013 0.000 0.410 138 C C -1.911 172.943 174.990 -0.227 0.000 1.372 138 C CA -1.195 57.411 59.018 -0.686 0.000 1.707 138 C CB -0.607 26.755 27.740 -0.630 0.000 2.501 138 C HN 0.554 nan 8.230 nan 0.000 0.598 139 P HA 0.120 nan 4.420 nan 0.000 0.274 139 P C 0.578 177.609 177.300 -0.449 0.000 1.237 139 P CA -0.334 62.347 63.100 -0.699 0.000 0.793 139 P CB 0.450 31.555 31.700 -0.992 0.000 0.977 140 L N -0.130 120.823 121.223 -0.450 0.000 2.141 140 L HA 0.079 4.412 4.340 -0.013 0.000 0.209 140 L C 1.130 177.842 176.870 -0.263 0.000 1.094 140 L CA 1.759 56.437 54.840 -0.270 0.000 0.763 140 L CB -1.311 40.615 42.059 -0.222 0.000 0.908 140 L HN 0.534 nan 8.230 nan 0.000 0.437 141 K N -1.385 118.797 120.400 -0.363 0.000 2.578 141 K HA 0.489 4.802 4.320 -0.013 0.000 0.269 141 K C -1.949 174.401 176.600 -0.418 0.000 0.941 141 K CA -0.422 55.679 56.287 -0.310 0.000 0.847 141 K CB 2.210 34.577 32.500 -0.222 0.000 1.397 141 K HN -0.322 nan 8.250 nan 0.000 0.422 142 V N 2.655 122.329 119.914 -0.400 0.000 2.588 142 V HA 0.533 4.646 4.120 -0.013 0.000 0.304 142 V C -0.543 175.289 176.094 -0.437 0.000 1.042 142 V CA -0.519 61.452 62.300 -0.549 0.000 0.877 142 V CB 1.620 32.897 31.823 -0.910 0.000 0.996 142 V HN 0.938 nan 8.190 nan 0.000 0.425 143 S N 3.941 119.341 115.700 -0.499 0.000 2.704 143 S HA 0.893 5.355 4.470 -0.013 0.000 0.296 143 S C -1.569 172.663 174.600 -0.614 0.000 1.138 143 S CA -0.750 57.237 58.200 -0.355 0.000 0.875 143 S CB 2.081 65.227 63.200 -0.090 0.000 1.151 143 S HN 0.429 nan 8.310 nan 0.000 0.500 144 Y N -0.362 119.945 120.300 0.012 0.000 2.512 144 Y HA 0.736 5.279 4.550 -0.012 0.000 0.348 144 Y C 0.915 176.812 175.900 -0.005 0.000 0.990 144 Y CA 0.155 58.267 58.100 0.019 0.000 1.033 144 Y CB 1.677 40.158 38.460 0.035 0.000 1.259 144 Y HN 1.468 nan 8.280 nan 0.000 0.461 145 G N 1.343 110.219 108.800 0.128 0.000 2.782 145 G HA2 -0.208 3.744 3.960 -0.013 0.000 0.228 145 G HA3 -0.208 3.744 3.960 -0.013 0.000 0.228 145 G C -0.139 174.580 174.900 -0.303 0.000 1.372 145 G CA -0.209 44.883 45.100 -0.014 0.000 0.862 145 G HN 1.312 nan 8.290 nan 0.000 0.547 146 I N -2.629 117.666 120.570 -0.457 0.000 3.762 146 I HA 0.578 4.740 4.170 -0.013 0.000 0.333 146 I C 1.416 177.215 176.117 -0.531 0.000 1.566 146 I CA 0.518 61.160 61.300 -1.098 0.000 1.129 146 I CB 0.121 37.489 38.000 -1.053 0.000 1.218 146 I HN 2.413 nan 8.210 nan 0.000 0.456 147 G N 1.508 110.201 108.800 -0.179 0.000 2.168 147 G HA2 -0.301 3.652 3.960 -0.013 0.000 0.257 147 G HA3 -0.301 3.652 3.960 -0.013 0.000 0.257 147 G C -0.304 174.600 174.900 0.006 0.000 0.997 147 G CA 0.648 45.751 45.100 0.005 0.000 0.708 147 G HN 0.623 nan 8.290 nan 0.000 0.520 148 D N -0.351 120.037 120.400 -0.022 0.000 2.473 148 D HA 0.368 5.000 4.640 -0.013 0.000 0.253 148 D C 1.168 177.474 176.300 0.011 0.000 1.233 148 D CA -0.593 53.418 54.000 0.018 0.000 0.908 148 D CB 0.679 41.527 40.800 0.079 0.000 1.170 148 D HN 0.142 nan 8.370 nan 0.000 0.558 149 E N 1.907 122.104 120.200 -0.006 0.000 2.169 149 E HA -0.253 4.089 4.350 -0.013 0.000 0.202 149 E C 1.070 177.642 176.600 -0.047 0.000 1.016 149 E CA 1.062 57.454 56.400 -0.014 0.000 0.817 149 E CB 0.395 30.087 29.700 -0.012 0.000 0.736 149 E HN 0.619 nan 8.360 nan 0.000 0.462 150 E N -0.524 119.590 120.200 -0.144 0.000 2.204 150 E HA -0.160 4.182 4.350 -0.013 0.000 0.194 150 E C 1.341 177.822 176.600 -0.199 0.000 0.989 150 E CA 0.709 56.965 56.400 -0.240 0.000 0.824 150 E CB 0.125 29.571 29.700 -0.423 0.000 0.756 150 E HN 0.398 nan 8.360 nan 0.000 0.477 151 H N -0.742 118.439 119.070 0.184 0.000 2.586 151 H HA 0.114 4.663 4.556 -0.012 0.000 0.273 151 H C 0.128 175.593 175.328 0.228 0.000 0.997 151 H CA 0.213 56.433 56.048 0.287 0.000 1.177 151 H CB 0.545 30.411 29.762 0.172 0.000 1.471 151 H HN 0.092 nan 8.280 nan 0.000 0.538 152 D N 0.706 121.214 120.400 0.181 0.000 2.463 152 D HA 0.044 4.676 4.640 -0.013 0.000 0.224 152 D C 1.165 177.525 176.300 0.101 0.000 1.174 152 D CA 0.128 54.206 54.000 0.130 0.000 0.829 152 D CB 0.618 41.459 40.800 0.069 0.000 0.993 152 D HN 0.263 nan 8.370 nan 0.000 0.497 153 Q N -0.311 119.551 119.800 0.103 0.000 2.247 153 Q HA 0.143 4.475 4.340 -0.013 0.000 0.211 153 Q C 0.502 176.546 176.000 0.074 0.000 0.861 153 Q CA 0.214 56.058 55.803 0.068 0.000 0.949 153 Q CB 0.771 29.534 28.738 0.041 0.000 1.115 153 Q HN 0.417 nan 8.270 nan 0.000 0.507 154 E N 0.454 120.708 120.200 0.090 0.000 2.558 154 E HA 0.265 4.608 4.350 -0.013 0.000 0.205 154 E C 0.056 176.681 176.600 0.041 0.000 1.006 154 E CA -0.128 56.315 56.400 0.071 0.000 0.961 154 E CB 0.686 30.422 29.700 0.060 0.000 1.044 154 E HN 0.305 nan 8.360 nan 0.000 0.465 155 G N 2.545 111.388 108.800 0.070 0.000 2.370 155 G HA2 -0.332 3.620 3.960 -0.013 0.000 0.293 155 G HA3 -0.332 3.620 3.960 -0.013 0.000 0.293 155 G C 0.473 175.424 174.900 0.085 0.000 0.992 155 G CA 0.352 45.502 45.100 0.084 0.000 1.247 155 G HN 0.293 nan 8.290 nan 0.000 0.505 156 R N -1.420 119.142 120.500 0.103 0.000 2.419 156 R HA 0.354 4.686 4.340 -0.013 0.000 0.235 156 R C 0.330 176.709 176.300 0.132 0.000 0.899 156 R CA 0.329 56.482 56.100 0.088 0.000 1.048 156 R CB 1.241 31.523 30.300 -0.031 0.000 1.182 156 R HN 0.340 nan 8.270 nan 0.000 0.544 157 V N 1.525 121.535 119.914 0.161 0.000 2.841 157 V HA 0.463 4.576 4.120 -0.013 0.000 0.310 157 V C -0.833 175.348 176.094 0.145 0.000 1.090 157 V CA -0.773 61.622 62.300 0.159 0.000 0.930 157 V CB 2.781 34.687 31.823 0.138 0.000 1.014 157 V HN 0.028 nan 8.190 nan 0.000 0.425 158 I N 3.483 124.109 120.570 0.094 0.000 2.533 158 I HA 0.549 4.712 4.170 -0.013 0.000 0.290 158 I C -0.956 175.132 176.117 -0.048 0.000 1.056 158 I CA -0.916 60.353 61.300 -0.051 0.000 1.057 158 I CB 2.412 40.376 38.000 -0.059 0.000 1.240 158 I HN 0.274 nan 8.210 nan 0.000 0.423 159 V N 5.270 125.090 119.914 -0.158 0.000 2.334 159 V HA 0.663 4.776 4.120 -0.013 0.000 0.281 159 V C 0.071 176.019 176.094 -0.243 0.000 1.016 159 V CA -0.471 61.775 62.300 -0.089 0.000 0.832 159 V CB 1.356 33.184 31.823 0.007 0.000 0.999 159 V HN 0.795 nan 8.190 nan 0.000 0.439 160 A N 4.023 126.720 122.820 -0.205 0.000 2.285 160 A HA 0.666 4.979 4.320 -0.013 0.000 0.310 160 A C -0.250 177.056 177.584 -0.463 0.000 1.266 160 A CA -0.558 51.244 52.037 -0.392 0.000 0.832 160 A CB 0.727 19.521 19.000 -0.343 0.000 1.163 160 A HN 0.843 nan 8.150 nan 0.000 0.499 161 E N 2.475 122.333 120.200 -0.571 0.000 2.259 161 E HA 0.563 4.905 4.350 -0.013 0.000 0.281 161 E C -1.238 174.848 176.600 -0.857 0.000 1.027 161 E CA -0.104 55.974 56.400 -0.536 0.000 0.838 161 E CB 0.504 29.993 29.700 -0.351 0.000 1.066 161 E HN 0.507 nan 8.360 nan 0.000 0.401 162 F N 1.624 121.280 119.950 -0.491 0.000 2.712 162 F HA 0.235 4.754 4.527 -0.013 0.000 0.367 162 F C 1.376 177.004 175.800 -0.287 0.000 1.132 162 F CA -0.736 57.002 58.000 -0.437 0.000 1.066 162 F CB 0.752 39.333 39.000 -0.699 0.000 1.416 162 F HN 0.463 nan 8.300 nan 0.000 0.515 163 D N -0.111 120.342 120.400 0.088 0.000 2.078 163 D HA -0.136 4.497 4.640 -0.013 0.000 0.193 163 D C 1.928 178.269 176.300 0.068 0.000 0.990 163 D CA 2.279 56.312 54.000 0.055 0.000 0.827 163 D CB -0.377 40.471 40.800 0.081 0.000 0.975 163 D HN 0.392 nan 8.370 nan 0.000 0.451 164 S N -0.824 114.970 115.700 0.158 0.000 2.575 164 S HA 0.200 4.663 4.470 -0.013 0.000 0.215 164 S C 0.306 175.100 174.600 0.324 0.000 0.966 164 S CA -0.491 57.833 58.200 0.208 0.000 0.911 164 S CB -0.257 63.074 63.200 0.218 0.000 0.780 164 S HN 0.298 nan 8.310 nan 0.000 0.514 165 F N -2.059 117.945 119.950 0.089 0.000 2.900 165 F HA 0.724 5.245 4.527 -0.011 0.000 0.321 165 F C -2.110 173.771 175.800 0.134 0.000 1.160 165 F CA -1.579 56.468 58.000 0.079 0.000 0.890 165 F CB 0.925 39.959 39.000 0.056 0.000 1.334 165 F HN -0.211 nan 8.300 nan 0.000 0.459 166 V N 2.401 122.353 119.914 0.063 0.000 2.540 166 V HA 0.638 4.751 4.120 -0.013 0.000 0.302 166 V C -1.186 175.057 176.094 0.248 0.000 1.035 166 V CA -0.654 61.630 62.300 -0.027 0.000 0.873 166 V CB 1.559 33.362 31.823 -0.034 0.000 0.992 166 V HN 0.834 nan 8.190 nan 0.000 0.428 167 L N 6.598 127.944 121.223 0.204 0.000 2.296 167 L HA 0.765 5.097 4.340 -0.013 0.000 0.286 167 L C -0.617 176.380 176.870 0.211 0.000 1.023 167 L CA 0.078 55.134 54.840 0.361 0.000 0.812 167 L CB 1.681 44.059 42.059 0.531 0.000 1.223 167 L HN 0.433 nan 8.230 nan 0.000 0.421 168 V N 3.969 124.019 119.914 0.226 0.000 2.540 168 V HA 0.606 4.719 4.120 -0.013 0.000 0.302 168 V C -0.102 176.131 176.094 0.230 0.000 1.035 168 V CA -0.496 61.932 62.300 0.213 0.000 0.873 168 V CB 1.914 33.883 31.823 0.243 0.000 0.992 168 V HN 0.843 nan 8.190 nan 0.000 0.428 169 T N 3.372 118.049 114.554 0.204 0.000 2.841 169 T HA 0.842 5.185 4.350 -0.013 0.000 0.283 169 T C -0.622 174.198 174.700 0.201 0.000 1.000 169 T CA 0.070 62.279 62.100 0.183 0.000 0.977 169 T CB 1.392 70.338 68.868 0.130 0.000 0.979 169 T HN 1.128 nan 8.240 nan 0.000 0.446 170 A N 3.257 126.198 122.820 0.202 0.000 2.556 170 A HA 0.710 5.022 4.320 -0.013 0.000 0.294 170 A C -2.100 175.568 177.584 0.141 0.000 1.091 170 A CA -0.628 51.516 52.037 0.179 0.000 0.704 170 A CB 1.519 20.662 19.000 0.239 0.000 1.300 170 A HN 0.821 nan 8.150 nan 0.000 0.406 171 Y N 2.254 122.487 120.300 -0.111 0.000 2.686 171 Y HA 0.508 5.050 4.550 -0.013 0.000 0.331 171 Y C -0.617 175.057 175.900 -0.376 0.000 0.996 171 Y CA -1.133 56.839 58.100 -0.213 0.000 1.293 171 Y CB 0.675 39.002 38.460 -0.222 0.000 1.092 171 Y HN 0.477 nan 8.280 nan 0.000 0.524 172 V N 8.107 127.653 119.914 -0.613 0.000 2.655 172 V HA 0.168 4.281 4.120 -0.013 0.000 0.300 172 V C -1.933 173.522 176.094 -1.065 0.000 1.044 172 V CA -1.497 60.251 62.300 -0.920 0.000 1.095 172 V CB 0.434 31.963 31.823 -0.489 0.000 0.952 172 V HN 0.634 nan 8.190 nan 0.000 0.485 173 P HA 0.001 nan 4.420 nan 0.000 0.262 173 P C -0.109 176.905 177.300 -0.477 0.000 1.199 173 P CA 0.168 62.836 63.100 -0.722 0.000 0.763 173 P CB 0.168 31.599 31.700 -0.449 0.000 0.790 174 N N 2.993 121.456 118.700 -0.396 0.000 2.492 174 N HA -0.001 4.731 4.740 -0.013 0.000 0.260 174 N C 1.211 176.633 175.510 -0.146 0.000 1.215 174 N CA 0.043 52.939 53.050 -0.258 0.000 0.923 174 N CB 0.899 39.247 38.487 -0.231 0.000 1.092 174 N HN 0.276 nan 8.380 nan 0.000 0.448 175 A N 2.858 125.614 122.820 -0.107 0.000 2.125 175 A HA 0.164 4.476 4.320 -0.013 0.000 0.219 175 A C 1.128 178.699 177.584 -0.022 0.000 1.156 175 A CA 1.309 53.321 52.037 -0.042 0.000 0.671 175 A CB -1.085 17.903 19.000 -0.019 0.000 0.794 175 A HN 1.163 nan 8.150 nan 0.000 0.459 176 G N -1.375 107.400 108.800 -0.043 0.000 2.795 176 G HA2 -0.172 3.780 3.960 -0.013 0.000 0.664 176 G HA3 -0.172 3.780 3.960 -0.013 0.000 0.664 176 G C -0.383 174.510 174.900 -0.013 0.000 1.381 176 G CA -0.358 44.725 45.100 -0.029 0.000 0.853 176 G HN 0.642 nan 8.290 nan 0.000 0.545 177 R N 0.414 120.911 120.500 -0.006 0.000 2.449 177 R HA 0.404 4.736 4.340 -0.013 0.000 0.296 177 R C 1.623 177.931 176.300 0.014 0.000 1.047 177 R CA 1.244 57.349 56.100 0.009 0.000 1.018 177 R CB 0.262 30.568 30.300 0.010 0.000 0.962 177 R HN 2.317 nan 8.270 nan 0.000 0.428 178 G N 2.985 111.799 108.800 0.024 0.000 2.168 178 G HA2 -0.318 3.634 3.960 -0.013 0.000 0.257 178 G HA3 -0.318 3.634 3.960 -0.013 0.000 0.257 178 G C 0.519 175.434 174.900 0.025 0.000 0.997 178 G CA 0.270 45.385 45.100 0.026 0.000 0.708 178 G HN 0.762 nan 8.290 nan 0.000 0.520 179 L N -2.562 118.675 121.223 0.024 0.000 3.839 179 L HA -0.317 4.016 4.340 -0.013 0.000 0.416 179 L C 2.146 179.030 176.870 0.024 0.000 1.195 179 L CA 0.864 55.719 54.840 0.024 0.000 0.946 179 L CB -2.351 39.727 42.059 0.032 0.000 1.891 179 L HN 0.987 nan 8.230 nan 0.000 0.963 180 V N -3.110 116.814 119.914 0.017 0.000 2.913 180 V HA -0.124 3.989 4.120 -0.013 0.000 0.260 180 V C 2.060 178.171 176.094 0.027 0.000 1.098 180 V CA 1.751 64.062 62.300 0.017 0.000 1.121 180 V CB -0.405 31.421 31.823 0.005 0.000 0.714 180 V HN 0.606 nan 8.190 nan 0.000 0.487 181 R N -0.931 119.589 120.500 0.032 0.000 2.432 181 R HA 0.315 4.647 4.340 -0.013 0.000 0.260 181 R C 1.730 178.089 176.300 0.098 0.000 0.935 181 R CA -0.062 56.079 56.100 0.068 0.000 1.080 181 R CB 0.181 30.510 30.300 0.048 0.000 1.155 181 R HN 0.479 nan 8.270 nan 0.000 0.531 182 L N 1.662 122.922 121.223 0.062 0.000 1.997 182 L HA -0.223 4.110 4.340 -0.013 0.000 0.216 182 L C 1.871 178.779 176.870 0.063 0.000 1.074 182 L CA 2.004 56.875 54.840 0.051 0.000 0.763 182 L CB -0.423 41.658 42.059 0.037 0.000 0.890 182 L HN 0.050 nan 8.230 nan 0.000 0.434 183 E N -1.616 118.631 120.200 0.079 0.000 2.058 183 E HA -0.292 4.051 4.350 -0.013 0.000 0.194 183 E C 2.149 178.817 176.600 0.114 0.000 0.997 183 E CA 1.681 58.131 56.400 0.083 0.000 0.801 183 E CB -0.567 29.183 29.700 0.083 0.000 0.746 183 E HN 0.614 nan 8.360 nan 0.000 0.450 184 Y N 0.910 121.245 120.300 0.058 0.000 2.165 184 Y HA -0.240 4.302 4.550 -0.012 0.000 0.286 184 Y C 2.290 178.267 175.900 0.127 0.000 1.155 184 Y CA 2.173 60.334 58.100 0.101 0.000 1.164 184 Y CB -0.288 38.219 38.460 0.078 0.000 0.978 184 Y HN -0.055 nan 8.280 nan 0.000 0.513 185 R N 0.902 121.382 120.500 -0.034 0.000 2.103 185 R HA -0.215 4.118 4.340 -0.013 0.000 0.242 185 R C 2.118 178.384 176.300 -0.058 0.000 1.142 185 R CA 2.381 58.422 56.100 -0.097 0.000 0.960 185 R CB -0.793 29.490 30.300 -0.028 0.000 0.858 185 R HN 0.589 nan 8.270 nan 0.000 0.439 186 Q N -0.481 119.304 119.800 -0.025 0.000 2.124 186 Q HA -0.113 4.219 4.340 -0.013 0.000 0.202 186 Q C 2.276 178.253 176.000 -0.039 0.000 0.977 186 Q CA 1.751 57.550 55.803 -0.007 0.000 0.850 186 Q CB -0.139 28.605 28.738 0.011 0.000 0.901 186 Q HN 0.351 nan 8.270 nan 0.000 0.429 187 R N -0.044 120.408 120.500 -0.079 0.000 2.075 187 R HA -0.138 4.194 4.340 -0.013 0.000 0.232 187 R C 2.095 178.259 176.300 -0.226 0.000 1.126 187 R CA 1.292 57.343 56.100 -0.081 0.000 0.963 187 R CB -0.415 29.891 30.300 0.009 0.000 0.858 187 R HN 0.495 nan 8.270 nan 0.000 0.435 188 W N 2.851 123.767 121.300 -0.640 0.000 2.333 188 W HA -0.251 4.401 4.660 -0.013 0.000 0.316 188 W C 0.862 177.132 176.519 -0.414 0.000 1.215 188 W CA 1.679 58.507 57.345 -0.862 0.000 1.278 188 W CB -0.524 28.464 29.460 -0.786 0.000 1.154 188 W HN 0.067 nan 8.180 nan 0.000 0.486 189 D N 0.339 120.739 120.400 0.000 0.000 2.126 189 D HA -0.263 4.369 4.640 -0.013 0.000 0.190 189 D C 2.059 178.299 176.300 -0.100 0.000 1.001 189 D CA 2.207 56.240 54.000 0.055 0.000 0.841 189 D CB -0.768 40.105 40.800 0.122 0.000 0.949 189 D HN 0.383 nan 8.370 nan 0.000 0.446 190 E N -0.070 120.059 120.200 -0.117 0.000 2.023 190 E HA -0.200 4.143 4.350 -0.013 0.000 0.196 190 E C 2.041 178.556 176.600 -0.141 0.000 1.003 190 E CA 1.153 57.491 56.400 -0.104 0.000 0.809 190 E CB -0.086 29.573 29.700 -0.068 0.000 0.755 190 E HN 0.209 nan 8.360 nan 0.000 0.449 191 A N 0.641 123.331 122.820 -0.216 0.000 1.940 191 A HA -0.197 4.116 4.320 -0.013 0.000 0.219 191 A C 1.959 179.415 177.584 -0.214 0.000 1.176 191 A CA 1.202 53.115 52.037 -0.207 0.000 0.631 191 A CB -0.727 18.100 19.000 -0.287 0.000 0.814 191 A HN 0.403 nan 8.150 nan 0.000 0.446 192 F N 0.663 120.234 119.950 -0.632 0.000 2.075 192 F HA -0.115 4.405 4.527 -0.011 0.000 0.297 192 F C 2.315 177.996 175.800 -0.199 0.000 1.113 192 F CA 1.618 59.268 58.000 -0.583 0.000 1.218 192 F CB -0.681 37.810 39.000 -0.848 0.000 0.984 192 F HN 0.272 nan 8.300 nan 0.000 0.472 193 R N 0.673 121.067 120.500 -0.176 0.000 2.103 193 R HA -0.225 4.107 4.340 -0.013 0.000 0.242 193 R C 2.484 178.677 176.300 -0.179 0.000 1.142 193 R CA 2.061 58.029 56.100 -0.220 0.000 0.960 193 R CB -0.462 29.752 30.300 -0.145 0.000 0.858 193 R HN 0.270 nan 8.270 nan 0.000 0.439 194 K N -0.436 119.898 120.400 -0.110 0.000 2.097 194 K HA -0.180 4.132 4.320 -0.013 0.000 0.205 194 K C 1.965 178.528 176.600 -0.062 0.000 1.050 194 K CA 1.431 57.670 56.287 -0.079 0.000 0.938 194 K CB -0.251 32.222 32.500 -0.045 0.000 0.718 194 K HN 0.199 nan 8.250 nan 0.000 0.442 195 F N 1.942 121.782 119.950 -0.184 0.000 2.075 195 F HA -0.152 4.368 4.527 -0.012 0.000 0.297 195 F C 1.821 177.501 175.800 -0.200 0.000 1.113 195 F CA 1.366 59.268 58.000 -0.163 0.000 1.218 195 F CB -0.261 38.662 39.000 -0.129 0.000 0.984 195 F HN -0.065 nan 8.300 nan 0.000 0.472 196 L N 0.278 121.306 121.223 -0.326 0.000 2.083 196 L HA -0.220 4.112 4.340 -0.013 0.000 0.209 196 L C 2.583 179.232 176.870 -0.368 0.000 1.083 196 L CA 1.602 56.183 54.840 -0.432 0.000 0.752 196 L CB -0.813 40.980 42.059 -0.444 0.000 0.899 196 L HN 0.139 nan 8.230 nan 0.000 0.433 197 K N 0.401 120.625 120.400 -0.292 0.000 2.063 197 K HA -0.174 4.138 4.320 -0.013 0.000 0.208 197 K C 2.071 178.531 176.600 -0.233 0.000 1.048 197 K CA 1.552 57.700 56.287 -0.232 0.000 0.928 197 K CB -0.327 32.065 32.500 -0.180 0.000 0.713 197 K HN 0.356 nan 8.250 nan 0.000 0.442 198 G N 1.386 110.025 108.800 -0.267 0.000 2.418 198 G HA2 -0.226 3.726 3.960 -0.013 0.000 0.217 198 G HA3 -0.226 3.726 3.960 -0.013 0.000 0.217 198 G C 1.522 176.249 174.900 -0.290 0.000 1.158 198 G CA 0.513 45.462 45.100 -0.250 0.000 0.771 198 G HN 0.193 nan 8.290 nan 0.000 0.545 199 L N 0.575 121.546 121.223 -0.420 0.000 1.976 199 L HA -0.119 4.214 4.340 -0.013 0.000 0.209 199 L C 3.441 180.176 176.870 -0.225 0.000 1.071 199 L CA 1.331 55.954 54.840 -0.362 0.000 0.746 199 L CB -0.523 41.270 42.059 -0.443 0.000 0.890 199 L HN 0.335 nan 8.230 nan 0.000 0.432 200 A N -0.238 122.454 122.820 -0.213 0.000 2.032 200 A HA -0.270 4.043 4.320 -0.013 0.000 0.221 200 A C 2.438 179.947 177.584 -0.124 0.000 1.165 200 A CA 2.083 54.031 52.037 -0.149 0.000 0.645 200 A CB -0.730 18.171 19.000 -0.164 0.000 0.807 200 A HN 0.606 nan 8.150 nan 0.000 0.453 201 S N -1.230 114.388 115.700 -0.137 0.000 2.447 201 S HA -0.098 4.364 4.470 -0.013 0.000 0.233 201 S C 1.979 176.526 174.600 -0.090 0.000 1.006 201 S CA 1.255 59.389 58.200 -0.109 0.000 0.957 201 S CB -0.255 62.878 63.200 -0.112 0.000 0.773 201 S HN 0.626 nan 8.310 nan 0.000 0.507 202 R N 0.095 120.536 120.500 -0.099 0.000 2.142 202 R HA 0.359 4.691 4.340 -0.013 0.000 0.204 202 R C 0.102 176.364 176.300 -0.062 0.000 1.059 202 R CA 0.463 56.515 56.100 -0.081 0.000 1.055 202 R CB 0.315 30.558 30.300 -0.095 0.000 0.976 202 R HN 0.220 nan 8.270 nan 0.000 0.483 203 K N 0.515 120.878 120.400 -0.062 0.000 2.508 203 K HA 0.388 4.701 4.320 -0.013 0.000 0.260 203 K C -2.809 173.790 176.600 -0.000 0.000 0.949 203 K CA -2.135 54.137 56.287 -0.025 0.000 0.834 203 K CB 2.487 34.969 32.500 -0.030 0.000 1.365 203 K HN -0.167 nan 8.250 nan 0.000 0.437 204 P HA 0.091 nan 4.420 nan 0.000 0.268 204 P C -0.926 176.446 177.300 0.120 0.000 1.205 204 P CA -0.400 62.738 63.100 0.064 0.000 0.771 204 P CB 0.446 32.196 31.700 0.082 0.000 0.858 205 L N 4.150 125.419 121.223 0.078 0.000 2.362 205 L HA 0.591 4.923 4.340 -0.013 0.000 0.271 205 L C -1.303 175.643 176.870 0.126 0.000 1.002 205 L CA -0.618 54.285 54.840 0.106 0.000 0.818 205 L CB 2.166 44.226 42.059 0.002 0.000 1.298 205 L HN 0.051 nan 8.230 nan 0.000 0.420 206 V N 5.676 125.720 119.914 0.216 0.000 2.444 206 V HA 0.523 4.635 4.120 -0.013 0.000 0.294 206 V C -0.762 175.470 176.094 0.231 0.000 1.022 206 V CA -0.499 61.925 62.300 0.207 0.000 0.850 206 V CB 1.540 33.481 31.823 0.197 0.000 0.992 206 V HN 0.728 nan 8.190 nan 0.000 0.426 207 L N 7.555 128.900 121.223 0.203 0.000 2.356 207 L HA 0.902 5.234 4.340 -0.013 0.000 0.277 207 L C -0.245 176.756 176.870 0.218 0.000 0.996 207 L CA 0.030 54.989 54.840 0.198 0.000 0.822 207 L CB 1.280 43.411 42.059 0.119 0.000 1.256 207 L HN 0.898 nan 8.230 nan 0.000 0.413 208 C N 2.074 121.482 119.300 0.180 0.000 2.848 208 C HA 1.104 5.556 4.460 -0.013 0.000 0.317 208 C C 0.331 175.346 174.990 0.041 0.000 1.260 208 C CA 0.054 59.062 59.018 -0.017 0.000 1.656 208 C CB 0.873 28.442 27.740 -0.285 0.000 2.174 208 C HN 1.537 nan 8.230 nan 0.000 0.479 209 G N 0.737 109.517 108.800 -0.034 0.000 2.357 209 G HA2 0.349 4.302 3.960 -0.013 0.000 0.289 209 G HA3 0.349 4.302 3.960 -0.013 0.000 0.289 209 G C -2.084 172.862 174.900 0.076 0.000 1.302 209 G CA 0.003 45.126 45.100 0.038 0.000 0.936 209 G HN 1.083 nan 8.290 nan 0.000 0.513 210 D N 0.630 121.081 120.400 0.086 0.000 2.456 210 D HA 0.465 5.098 4.640 -0.013 0.000 0.219 210 D C 1.526 177.890 176.300 0.107 0.000 1.126 210 D CA -0.578 53.481 54.000 0.098 0.000 0.890 210 D CB 0.310 41.119 40.800 0.014 0.000 1.025 210 D HN 0.399 nan 8.370 nan 0.000 0.511 211 L N 2.554 123.882 121.223 0.175 0.000 2.591 211 L HA 0.220 4.553 4.340 -0.013 0.000 0.228 211 L C 0.409 177.296 176.870 0.028 0.000 1.133 211 L CA -0.294 54.634 54.840 0.146 0.000 0.880 211 L CB -0.942 41.281 42.059 0.274 0.000 1.033 211 L HN 0.421 nan 8.230 nan 0.000 0.450 212 N N 0.062 118.747 118.700 -0.026 0.000 2.725 212 N HA -0.171 4.561 4.740 -0.013 0.000 0.251 212 N C -0.762 174.706 175.510 -0.070 0.000 1.031 212 N CA 0.616 53.590 53.050 -0.127 0.000 0.720 212 N CB -0.459 37.882 38.487 -0.243 0.000 0.930 212 N HN 0.188 nan 8.380 nan 0.000 0.543 213 V N -0.776 119.138 119.914 0.000 0.000 2.903 213 V HA 0.661 4.773 4.120 -0.013 0.000 0.289 213 V C -1.435 174.708 176.094 0.082 0.000 1.355 213 V CA -0.200 62.116 62.300 0.027 0.000 0.953 213 V CB 1.795 33.583 31.823 -0.057 0.000 1.102 213 V HN 0.197 nan 8.190 nan 0.000 0.435 214 A N 4.475 127.451 122.820 0.260 0.000 2.280 214 A HA 0.482 4.794 4.320 -0.013 0.000 0.320 214 A C 0.710 178.510 177.584 0.359 0.000 1.366 214 A CA 0.268 52.483 52.037 0.297 0.000 0.938 214 A CB -0.107 19.070 19.000 0.294 0.000 1.157 214 A HN 1.248 nan 8.150 nan 0.000 0.536 215 H N 1.685 120.786 119.070 0.052 0.000 2.252 215 H HA -0.123 4.425 4.556 -0.014 0.000 0.292 215 H C 0.349 175.829 175.328 0.253 0.000 1.082 215 H CA 1.890 57.973 56.048 0.057 0.000 1.229 215 H CB 0.348 30.186 29.762 0.125 0.000 1.353 215 H HN 0.672 nan 8.280 nan 0.000 0.488 216 E N -0.685 119.685 120.200 0.283 0.000 2.370 216 E HA 0.085 4.427 4.350 -0.013 0.000 0.259 216 E C 1.095 177.873 176.600 0.297 0.000 0.947 216 E CA -0.481 56.036 56.400 0.195 0.000 0.809 216 E CB 1.085 30.776 29.700 -0.015 0.000 1.300 216 E HN 0.413 nan 8.360 nan 0.000 0.419 217 E N 0.358 120.704 120.200 0.244 0.000 2.110 217 E HA -0.147 4.196 4.350 -0.013 0.000 0.193 217 E C 1.808 178.369 176.600 -0.066 0.000 0.988 217 E CA 0.701 57.151 56.400 0.083 0.000 0.804 217 E CB -0.023 29.736 29.700 0.100 0.000 0.745 217 E HN 0.393 nan 8.360 nan 0.000 0.458 218 I N 1.612 122.180 120.570 -0.005 0.000 2.850 218 I HA -0.193 3.970 4.170 -0.013 0.000 0.266 218 I C 0.711 176.836 176.117 0.012 0.000 1.257 218 I CA 1.032 62.320 61.300 -0.019 0.000 1.465 218 I CB 0.100 38.100 38.000 0.001 0.000 1.091 218 I HN -0.060 nan 8.210 nan 0.000 0.467 219 D N 1.641 122.044 120.400 0.005 0.000 2.340 219 D HA 0.160 4.792 4.640 -0.013 0.000 0.220 219 D C 0.399 176.620 176.300 -0.132 0.000 1.039 219 D CA 0.439 54.454 54.000 0.025 0.000 0.866 219 D CB 0.215 41.075 40.800 0.100 0.000 0.913 219 D HN 0.411 nan 8.370 nan 0.000 0.523 220 L N -3.523 117.485 121.223 -0.358 0.000 2.540 220 L HA 0.558 4.890 4.340 -0.013 0.000 0.256 220 L C 0.763 177.231 176.870 -0.671 0.000 1.001 220 L CA -1.000 53.333 54.840 -0.846 0.000 0.843 220 L CB 2.307 43.595 42.059 -1.285 0.000 1.436 220 L HN -0.451 nan 8.230 nan 0.000 0.410 221 R N 1.727 121.704 120.500 -0.871 0.000 2.073 221 R HA -0.029 4.303 4.340 -0.013 0.000 0.234 221 R C 0.516 176.634 176.300 -0.303 0.000 1.134 221 R CA 2.057 57.950 56.100 -0.345 0.000 0.952 221 R CB -0.250 29.884 30.300 -0.277 0.000 0.850 221 R HN 0.859 nan 8.270 nan 0.000 0.433 222 N N -0.200 118.210 118.700 -0.484 0.000 2.776 222 N HA 0.209 4.942 4.740 -0.013 0.000 0.245 222 N C -2.305 172.935 175.510 -0.450 0.000 1.121 222 N CA -2.263 50.575 53.050 -0.354 0.000 0.852 222 N CB 1.497 39.827 38.487 -0.262 0.000 1.142 222 N HN -0.068 nan 8.380 nan 0.000 0.514 223 P HA -0.122 nan 4.420 nan 0.000 0.215 223 P C 1.102 178.399 177.300 -0.005 0.000 1.157 223 P CA 1.112 63.999 63.100 -0.355 0.000 0.859 223 P CB 0.571 32.170 31.700 -0.168 0.000 0.786 224 K N -0.304 120.088 120.400 -0.013 0.000 2.020 224 K HA -0.107 4.205 4.320 -0.013 0.000 0.212 224 K C 2.278 178.895 176.600 0.029 0.000 1.050 224 K CA 2.010 58.313 56.287 0.028 0.000 0.929 224 K CB -1.174 31.329 32.500 0.005 0.000 0.714 224 K HN 0.196 nan 8.250 nan 0.000 0.443 225 G N 0.493 109.284 108.800 -0.016 0.000 2.848 225 G HA2 -0.118 3.834 3.960 -0.013 0.000 0.208 225 G HA3 -0.118 3.834 3.960 -0.013 0.000 0.208 225 G C 0.994 175.912 174.900 0.030 0.000 1.152 225 G CA 0.117 45.219 45.100 0.004 0.000 0.789 225 G HN 0.236 nan 8.290 nan 0.000 0.531 226 N N -0.045 118.674 118.700 0.032 0.000 2.187 226 N HA 0.079 4.811 4.740 -0.013 0.000 0.212 226 N C 1.477 177.154 175.510 0.279 0.000 1.152 226 N CA -0.050 53.070 53.050 0.117 0.000 0.872 226 N CB 0.474 38.870 38.487 -0.153 0.000 1.025 226 N HN 0.264 nan 8.380 nan 0.000 0.514 227 K N 0.704 121.247 120.400 0.238 0.000 2.360 227 K HA -0.006 4.307 4.320 -0.013 0.000 0.201 227 K C 0.914 177.578 176.600 0.107 0.000 1.046 227 K CA 0.960 57.348 56.287 0.169 0.000 0.945 227 K CB 0.241 32.799 32.500 0.096 0.000 0.750 227 K HN 0.038 nan 8.250 nan 0.000 0.464 228 K N 0.444 120.915 120.400 0.120 0.000 2.455 228 K HA 0.147 4.460 4.320 -0.013 0.000 0.206 228 K C -0.573 176.098 176.600 0.118 0.000 1.027 228 K CA -0.017 56.326 56.287 0.093 0.000 1.113 228 K CB 0.510 33.052 32.500 0.070 0.000 0.850 228 K HN 0.175 nan 8.250 nan 0.000 0.503 229 N N 0.716 119.526 118.700 0.183 0.000 2.361 229 N HA 0.328 5.060 4.740 -0.013 0.000 0.302 229 N C -0.936 174.699 175.510 0.208 0.000 1.074 229 N CA -0.510 52.663 53.050 0.206 0.000 0.850 229 N CB 1.647 40.320 38.487 0.310 0.000 1.228 229 N HN 0.038 nan 8.380 nan 0.000 0.491 230 A N 0.896 123.776 122.820 0.100 0.000 2.580 230 A HA 0.365 4.677 4.320 -0.013 0.000 0.244 230 A C 1.415 179.008 177.584 0.015 0.000 1.045 230 A CA 1.091 53.144 52.037 0.027 0.000 0.761 230 A CB -0.871 18.094 19.000 -0.059 0.000 0.962 230 A HN 1.006 nan 8.150 nan 0.000 0.512 231 G N 0.520 109.363 108.800 0.073 0.000 2.232 231 G HA2 -0.214 3.739 3.960 -0.013 0.000 0.226 231 G HA3 -0.214 3.739 3.960 -0.013 0.000 0.226 231 G C 0.230 175.425 174.900 0.492 0.000 0.996 231 G CA 0.601 45.783 45.100 0.136 0.000 0.626 231 G HN 1.428 nan 8.290 nan 0.000 0.509 232 F N 2.766 122.896 119.950 0.300 0.000 2.837 232 F HA 0.389 4.908 4.527 -0.014 0.000 0.328 232 F C 1.152 177.025 175.800 0.122 0.000 1.173 232 F CA 0.437 58.569 58.000 0.220 0.000 1.160 232 F CB 0.359 39.450 39.000 0.151 0.000 1.115 232 F HN 0.268 nan 8.300 nan 0.000 0.512 233 T N -1.266 113.325 114.554 0.060 0.000 2.913 233 T HA 0.247 4.589 4.350 -0.013 0.000 0.297 233 T C -1.619 173.008 174.700 -0.121 0.000 1.029 233 T CA -1.580 60.503 62.100 -0.029 0.000 1.104 233 T CB 1.401 70.282 68.868 0.022 0.000 0.964 233 T HN -0.123 nan 8.240 nan 0.000 0.532 234 P HA -0.136 nan 4.420 nan 0.000 0.216 234 P C 1.507 178.780 177.300 -0.046 0.000 1.153 234 P CA 1.168 64.200 63.100 -0.114 0.000 0.858 234 P CB 0.036 31.691 31.700 -0.076 0.000 0.789 235 Q N -0.007 119.781 119.800 -0.019 0.000 2.061 235 Q HA -0.190 4.142 4.340 -0.013 0.000 0.204 235 Q C 2.186 178.202 176.000 0.028 0.000 0.984 235 Q CA 1.702 57.510 55.803 0.008 0.000 0.846 235 Q CB -0.798 27.948 28.738 0.013 0.000 0.902 235 Q HN 0.420 nan 8.270 nan 0.000 0.421 236 E N -0.046 120.171 120.200 0.028 0.000 2.072 236 E HA -0.111 4.231 4.350 -0.013 0.000 0.190 236 E C 2.073 178.731 176.600 0.098 0.000 0.982 236 E CA 0.655 57.091 56.400 0.060 0.000 0.803 236 E CB 0.007 29.740 29.700 0.056 0.000 0.755 236 E HN 0.222 nan 8.360 nan 0.000 0.453 237 R N 0.544 121.083 120.500 0.064 0.000 2.081 237 R HA -0.205 4.128 4.340 -0.013 0.000 0.235 237 R C 2.469 178.887 176.300 0.196 0.000 1.131 237 R CA 1.645 57.830 56.100 0.140 0.000 0.960 237 R CB -0.247 30.055 30.300 0.004 0.000 0.856 237 R HN 0.088 nan 8.270 nan 0.000 0.436 238 Q N 0.470 120.330 119.800 0.101 0.000 2.030 238 Q HA -0.118 4.214 4.340 -0.013 0.000 0.204 238 Q C 2.027 178.076 176.000 0.082 0.000 0.986 238 Q CA 2.223 58.077 55.803 0.084 0.000 0.843 238 Q CB -0.812 27.950 28.738 0.041 0.000 0.904 238 Q HN 0.312 nan 8.270 nan 0.000 0.420 239 G N -0.464 108.383 108.800 0.079 0.000 2.469 239 G HA2 -0.292 3.660 3.960 -0.013 0.000 0.220 239 G HA3 -0.292 3.660 3.960 -0.013 0.000 0.220 239 G C 1.273 176.208 174.900 0.057 0.000 1.136 239 G CA 0.825 45.964 45.100 0.065 0.000 0.759 239 G HN 0.431 nan 8.290 nan 0.000 0.562 240 F N 2.210 122.122 119.950 -0.065 0.000 2.075 240 F HA 0.039 4.559 4.527 -0.013 0.000 0.297 240 F C 2.690 178.346 175.800 -0.240 0.000 1.113 240 F CA 1.644 59.531 58.000 -0.188 0.000 1.218 240 F CB -0.607 38.221 39.000 -0.285 0.000 0.984 240 F HN 0.128 nan 8.300 nan 0.000 0.472 241 G N -0.833 107.937 108.800 -0.049 0.000 2.440 241 G HA2 -0.303 3.649 3.960 -0.013 0.000 0.218 241 G HA3 -0.303 3.649 3.960 -0.013 0.000 0.218 241 G C 1.587 176.432 174.900 -0.092 0.000 1.154 241 G CA 0.890 45.979 45.100 -0.019 0.000 0.767 241 G HN 0.442 nan 8.290 nan 0.000 0.552 242 E N -0.540 119.619 120.200 -0.068 0.000 2.077 242 E HA -0.118 4.224 4.350 -0.013 0.000 0.193 242 E C 2.380 178.893 176.600 -0.145 0.000 0.989 242 E CA 0.694 57.048 56.400 -0.077 0.000 0.800 242 E CB -0.160 29.513 29.700 -0.045 0.000 0.746 242 E HN 0.316 nan 8.360 nan 0.000 0.452 243 L N 0.926 122.017 121.223 -0.220 0.000 1.989 243 L HA -0.218 4.114 4.340 -0.013 0.000 0.211 243 L C 2.052 178.734 176.870 -0.312 0.000 1.071 243 L CA 1.705 56.371 54.840 -0.290 0.000 0.749 243 L CB -0.596 41.219 42.059 -0.405 0.000 0.890 243 L HN 0.213 nan 8.230 nan 0.000 0.431 244 L N -0.973 120.019 121.223 -0.386 0.000 2.042 244 L HA -0.272 4.060 4.340 -0.013 0.000 0.210 244 L C 2.675 179.460 176.870 -0.142 0.000 1.076 244 L CA 1.996 56.672 54.840 -0.273 0.000 0.749 244 L CB -0.633 41.285 42.059 -0.235 0.000 0.893 244 L HN 0.506 nan 8.230 nan 0.000 0.432 245 Q N -0.474 119.259 119.800 -0.111 0.000 2.137 245 Q HA -0.100 4.232 4.340 -0.013 0.000 0.198 245 Q C 2.185 178.130 176.000 -0.091 0.000 0.960 245 Q CA 1.270 57.036 55.803 -0.062 0.000 0.847 245 Q CB 0.091 28.812 28.738 -0.029 0.000 0.915 245 Q HN 0.495 nan 8.270 nan 0.000 0.448 246 A N -0.523 122.227 122.820 -0.116 0.000 2.021 246 A HA 0.013 4.325 4.320 -0.013 0.000 0.216 246 A C 2.036 179.530 177.584 -0.151 0.000 1.163 246 A CA 0.560 52.526 52.037 -0.118 0.000 0.676 246 A CB -0.135 18.799 19.000 -0.110 0.000 0.818 246 A HN 0.252 nan 8.150 nan 0.000 0.453 247 V N 0.869 120.669 119.914 -0.190 0.000 2.244 247 V HA -0.048 4.065 4.120 -0.013 0.000 0.244 247 V C -1.210 174.752 176.094 -0.220 0.000 1.042 247 V CA 1.764 63.936 62.300 -0.212 0.000 1.006 247 V CB -1.393 30.287 31.823 -0.238 0.000 0.641 247 V HN 0.478 nan 8.190 nan 0.000 0.446 248 P HA 0.581 nan 4.420 nan 0.000 0.285 248 P C -1.151 175.906 177.300 -0.406 0.000 1.285 248 P CA -0.415 62.489 63.100 -0.327 0.000 0.854 248 P CB 1.959 33.420 31.700 -0.399 0.000 1.180 249 L N -0.308 120.761 121.223 -0.258 0.000 2.376 249 L HA 0.786 5.119 4.340 -0.013 0.000 0.258 249 L C -0.307 176.645 176.870 0.136 0.000 1.013 249 L CA -1.024 53.748 54.840 -0.114 0.000 0.822 249 L CB 2.154 44.136 42.059 -0.128 0.000 1.388 249 L HN 0.384 nan 8.230 nan 0.000 0.413 250 A N 0.101 123.051 122.820 0.215 0.000 2.340 250 A HA 0.538 4.850 4.320 -0.013 0.000 0.331 250 A C -1.238 176.460 177.584 0.190 0.000 1.140 250 A CA -0.425 51.746 52.037 0.224 0.000 0.801 250 A CB 1.270 20.363 19.000 0.156 0.000 1.234 250 A HN 0.655 nan 8.150 nan 0.000 0.469 251 D N 1.752 122.303 120.400 0.251 0.000 2.393 251 D HA 0.202 4.834 4.640 -0.013 0.000 0.232 251 D C 1.529 178.056 176.300 0.378 0.000 1.192 251 D CA 0.595 54.818 54.000 0.370 0.000 0.882 251 D CB 0.818 41.912 40.800 0.490 0.000 1.038 251 D HN 0.470 nan 8.370 nan 0.000 0.499 252 S N 3.922 119.833 115.700 0.352 0.000 2.368 252 S HA -0.285 4.177 4.470 -0.013 0.000 0.226 252 S C 1.967 176.790 174.600 0.372 0.000 1.044 252 S CA 0.784 59.162 58.200 0.296 0.000 1.062 252 S CB -0.858 62.507 63.200 0.275 0.000 0.931 252 S HN 0.547 nan 8.310 nan 0.000 0.440 253 F N 2.785 122.938 119.950 0.339 0.000 2.069 253 F HA -0.009 4.513 4.527 -0.009 0.000 0.298 253 F C 2.727 178.744 175.800 0.360 0.000 1.113 253 F CA 1.840 60.063 58.000 0.371 0.000 1.214 253 F CB -0.383 38.796 39.000 0.298 0.000 0.978 253 F HN 0.107 nan 8.300 nan 0.000 0.474 254 R N -0.369 120.414 120.500 0.472 0.000 2.120 254 R HA -0.168 4.165 4.340 -0.013 0.000 0.234 254 R C 2.161 178.535 176.300 0.123 0.000 1.123 254 R CA 1.819 58.102 56.100 0.305 0.000 0.975 254 R CB -1.261 29.279 30.300 0.400 0.000 0.866 254 R HN 0.590 nan 8.270 nan 0.000 0.446 255 H N -0.526 118.576 119.070 0.054 0.000 2.319 255 H HA -0.039 4.508 4.556 -0.016 0.000 0.299 255 H C 1.620 176.844 175.328 -0.173 0.000 1.092 255 H CA 2.280 58.309 56.048 -0.033 0.000 1.302 255 H CB -0.016 29.742 29.762 -0.006 0.000 1.373 255 H HN 0.169 nan 8.280 nan 0.000 0.497 256 L N -0.995 120.134 121.223 -0.158 0.000 2.131 256 L HA -0.047 4.286 4.340 -0.013 0.000 0.206 256 L C 0.399 176.696 176.870 -0.955 0.000 1.087 256 L CA 0.552 55.037 54.840 -0.593 0.000 0.767 256 L CB 0.097 41.651 42.059 -0.842 0.000 0.917 256 L HN 0.300 nan 8.230 nan 0.000 0.441 257 Y N -0.987 119.122 120.300 -0.319 0.000 2.553 257 Y HA 0.281 4.827 4.550 -0.006 0.000 0.369 257 Y C -1.630 174.164 175.900 -0.177 0.000 0.964 257 Y CA -2.520 55.382 58.100 -0.329 0.000 1.156 257 Y CB -0.438 37.663 38.460 -0.598 0.000 1.218 257 Y HN -0.043 nan 8.280 nan 0.000 0.630 258 P HA -0.190 nan 4.420 nan 0.000 0.216 258 P C 0.256 177.580 177.300 0.040 0.000 1.150 258 P CA 1.724 64.825 63.100 0.002 0.000 0.843 258 P CB 0.439 32.104 31.700 -0.059 0.000 0.787 259 N N -1.350 117.373 118.700 0.038 0.000 2.275 259 N HA 0.069 4.801 4.740 -0.013 0.000 0.236 259 N C -0.340 175.196 175.510 0.045 0.000 1.154 259 N CA 0.215 53.285 53.050 0.033 0.000 0.866 259 N CB 0.255 38.751 38.487 0.015 0.000 1.093 259 N HN 0.089 nan 8.380 nan 0.000 0.515 260 T N 3.417 118.026 114.554 0.092 0.000 2.738 260 T HA 0.293 4.635 4.350 -0.013 0.000 0.298 260 T C -2.225 172.488 174.700 0.022 0.000 0.962 260 T CA -1.113 61.049 62.100 0.103 0.000 0.972 260 T CB 1.981 70.967 68.868 0.196 0.000 0.928 260 T HN 0.123 nan 8.240 nan 0.000 0.474 261 P HA 0.289 nan 4.420 nan 0.000 0.280 261 P C -0.494 176.530 177.300 -0.460 0.000 1.272 261 P CA -0.669 62.181 63.100 -0.418 0.000 0.819 261 P CB 0.436 31.712 31.700 -0.707 0.000 1.122 262 Y N -3.130 117.011 120.300 -0.265 0.000 4.538 262 Y HA -0.221 4.323 4.550 -0.011 0.000 0.225 262 Y C 0.662 175.871 175.900 -1.151 0.000 1.074 262 Y CA 0.481 58.214 58.100 -0.612 0.000 1.942 262 Y CB -2.981 35.376 38.460 -0.172 0.000 1.618 262 Y HN 0.490 nan 8.280 nan 0.000 0.642 263 A N 0.145 122.283 122.820 -1.137 0.000 2.341 263 A HA 0.697 5.009 4.320 -0.013 0.000 0.326 263 A C -0.569 176.472 177.584 -0.906 0.000 1.402 263 A CA -0.351 50.858 52.037 -1.379 0.000 0.957 263 A CB 0.009 18.219 19.000 -1.317 0.000 1.151 263 A HN 0.211 nan 8.150 nan 0.000 0.533 264 Y N 0.027 120.056 120.300 -0.452 0.000 2.630 264 Y HA 0.622 5.165 4.550 -0.013 0.000 0.337 264 Y C 1.371 176.894 175.900 -0.628 0.000 1.051 264 Y CA -0.678 57.100 58.100 -0.537 0.000 1.121 264 Y CB 1.649 39.732 38.460 -0.629 0.000 1.299 264 Y HN 0.566 nan 8.280 nan 0.000 0.498 265 T N -3.102 111.112 114.554 -0.566 0.000 3.058 265 T HA 0.331 4.673 4.350 -0.013 0.000 0.278 265 T C -0.657 173.646 174.700 -0.660 0.000 0.974 265 T CA -0.003 61.805 62.100 -0.486 0.000 0.893 265 T CB -0.192 68.520 68.868 -0.259 0.000 1.138 265 T HN 0.334 nan 8.240 nan 0.000 0.529 266 F N 1.242 120.439 119.950 -1.256 0.000 2.574 266 F HA 0.659 5.178 4.527 -0.013 0.000 0.313 266 F C -2.430 172.794 175.800 -0.961 0.000 1.130 266 F CA -1.744 55.613 58.000 -1.071 0.000 0.936 266 F CB 1.500 39.820 39.000 -1.133 0.000 1.219 266 F HN 0.103 nan 8.300 nan 0.000 0.445 267 W N 5.020 125.544 121.300 -1.292 0.000 2.957 267 W HA 0.280 4.932 4.660 -0.012 0.000 0.336 267 W C -0.333 175.435 176.519 -1.251 0.000 1.087 267 W CA -1.022 55.712 57.345 -1.018 0.000 1.235 267 W CB 1.910 31.123 29.460 -0.412 0.000 1.399 267 W HN 0.588 nan 8.180 nan 0.000 0.480 268 T N 1.423 115.536 114.554 -0.735 0.000 2.932 268 T HA -0.046 4.297 4.350 -0.013 0.000 0.312 268 T C 0.888 175.523 174.700 -0.108 0.000 1.071 268 T CA 0.718 62.608 62.100 -0.350 0.000 1.128 268 T CB 0.563 69.418 68.868 -0.022 0.000 0.984 268 T HN 0.281 nan 8.240 nan 0.000 0.549 269 Y N 2.454 122.772 120.300 0.030 0.000 2.242 269 Y HA 0.082 4.625 4.550 -0.012 0.000 0.291 269 Y C 1.759 177.678 175.900 0.032 0.000 1.137 269 Y CA 0.601 58.726 58.100 0.042 0.000 1.181 269 Y CB -0.267 38.233 38.460 0.068 0.000 0.989 269 Y HN 0.474 nan 8.280 nan 0.000 0.527 270 M N 0.519 120.243 119.600 0.207 0.000 2.248 270 M HA -0.145 4.327 4.480 -0.013 0.000 0.343 270 M C 0.936 177.291 176.300 0.092 0.000 1.243 270 M CA 0.696 56.074 55.300 0.130 0.000 1.025 270 M CB -0.336 32.333 32.600 0.115 0.000 1.759 270 M HN 0.480 nan 8.290 nan 0.000 0.452 271 M N 1.436 121.079 119.600 0.072 0.000 2.576 271 M HA -0.349 4.124 4.480 -0.013 0.000 0.200 271 M C 0.398 176.723 176.300 0.042 0.000 0.487 271 M CA 0.761 56.092 55.300 0.051 0.000 0.553 271 M CB -1.873 30.755 32.600 0.047 0.000 2.042 271 M HN 0.953 nan 8.290 nan 0.000 0.758 272 N N -1.667 117.060 118.700 0.045 0.000 2.725 272 N HA -0.236 4.497 4.740 -0.013 0.000 0.249 272 N C 0.709 176.228 175.510 0.015 0.000 1.103 272 N CA 0.339 53.404 53.050 0.025 0.000 0.707 272 N CB -0.209 38.284 38.487 0.011 0.000 1.043 272 N HN 0.718 nan 8.380 nan 0.000 0.553 273 A N 0.551 123.393 122.820 0.037 0.000 1.883 273 A HA -0.200 4.113 4.320 -0.013 0.000 0.217 273 A C 1.985 179.589 177.584 0.034 0.000 1.186 273 A CA 1.893 53.967 52.037 0.061 0.000 0.624 273 A CB -0.484 18.566 19.000 0.084 0.000 0.822 273 A HN 0.576 nan 8.150 nan 0.000 0.444 274 R N -0.586 119.853 120.500 -0.103 0.000 2.091 274 R HA -0.136 4.196 4.340 -0.013 0.000 0.238 274 R C 2.542 178.606 176.300 -0.395 0.000 1.136 274 R CA 1.675 57.456 56.100 -0.532 0.000 0.959 274 R CB -0.329 29.617 30.300 -0.589 0.000 0.856 274 R HN 0.540 nan 8.270 nan 0.000 0.437 275 S N 0.337 115.922 115.700 -0.192 0.000 2.382 275 S HA -0.110 4.352 4.470 -0.013 0.000 0.228 275 S C 1.177 175.725 174.600 -0.087 0.000 1.027 275 S CA 1.319 59.443 58.200 -0.128 0.000 0.991 275 S CB 0.034 63.191 63.200 -0.072 0.000 0.823 275 S HN 0.377 nan 8.310 nan 0.000 0.469 276 K N 1.151 121.524 120.400 -0.045 0.000 2.410 276 K HA 0.201 4.513 4.320 -0.013 0.000 0.200 276 K C 0.369 176.993 176.600 0.039 0.000 1.023 276 K CA -0.024 56.258 56.287 -0.009 0.000 1.149 276 K CB -0.356 32.148 32.500 0.006 0.000 0.859 276 K HN 0.506 nan 8.250 nan 0.000 0.514 277 N N 1.229 119.965 118.700 0.061 0.000 2.721 277 N HA -0.166 4.567 4.740 -0.013 0.000 0.249 277 N C -1.106 174.656 175.510 0.420 0.000 1.072 277 N CA -0.070 53.146 53.050 0.276 0.000 0.710 277 N CB -0.492 38.111 38.487 0.194 0.000 0.993 277 N HN -0.058 nan 8.380 nan 0.000 0.547 278 V N 1.185 121.303 119.914 0.340 0.000 2.247 278 V HA 0.581 4.693 4.120 -0.013 0.000 0.262 278 V C 1.034 177.180 176.094 0.087 0.000 1.096 278 V CA 0.359 62.749 62.300 0.150 0.000 0.895 278 V CB 0.850 32.713 31.823 0.066 0.000 1.141 278 V HN 0.417 nan 8.190 nan 0.000 0.478 279 G N 2.939 111.564 108.800 -0.292 0.000 3.022 279 G HA2 0.736 4.689 3.960 -0.013 0.000 0.284 279 G HA3 0.736 4.689 3.960 -0.013 0.000 0.284 279 G C -2.189 171.974 174.900 -1.229 0.000 1.375 279 G CA -0.647 44.026 45.100 -0.711 0.000 0.902 279 G HN 0.392 nan 8.290 nan 0.000 0.538 280 W N -0.890 119.818 121.300 -0.987 0.000 2.950 280 W HA 0.715 5.367 4.660 -0.013 0.000 0.340 280 W C -0.001 176.254 176.519 -0.440 0.000 1.139 280 W CA -1.283 55.675 57.345 -0.644 0.000 1.188 280 W CB 1.692 30.977 29.460 -0.293 0.000 1.426 280 W HN 0.464 nan 8.180 nan 0.000 0.531 281 R N 2.483 122.948 120.500 -0.058 0.000 2.233 281 R HA 0.444 4.776 4.340 -0.013 0.000 0.334 281 R C -0.022 176.150 176.300 -0.213 0.000 1.037 281 R CA -0.130 55.845 56.100 -0.209 0.000 0.920 281 R CB 0.121 30.261 30.300 -0.267 0.000 1.137 281 R HN 0.787 nan 8.270 nan 0.000 0.492 282 L N 2.118 123.222 121.223 -0.199 0.000 2.638 282 L HA 0.282 4.615 4.340 -0.013 0.000 0.232 282 L C -0.437 176.433 176.870 0.000 0.000 1.099 282 L CA 0.123 54.941 54.840 -0.037 0.000 0.883 282 L CB 0.426 42.443 42.059 -0.070 0.000 1.136 282 L HN 0.532 nan 8.230 nan 0.000 0.492 283 D N -0.709 119.535 120.400 -0.260 0.000 2.217 283 D HA 0.539 5.171 4.640 -0.013 0.000 0.243 283 D C -1.126 174.924 176.300 -0.416 0.000 1.054 283 D CA -0.075 53.833 54.000 -0.153 0.000 0.838 283 D CB 1.341 42.092 40.800 -0.081 0.000 1.162 283 D HN -0.153 nan 8.370 nan 0.000 0.472 284 Y N 0.300 120.567 120.300 -0.054 0.000 2.615 284 Y HA 0.556 5.098 4.550 -0.014 0.000 0.341 284 Y C -0.993 174.817 175.900 -0.150 0.000 1.089 284 Y CA -1.251 56.858 58.100 0.015 0.000 1.049 284 Y CB 1.251 39.834 38.460 0.205 0.000 1.296 284 Y HN 0.261 nan 8.280 nan 0.000 0.470 285 F N 2.547 122.708 119.950 0.352 0.000 2.382 285 F HA 0.512 5.031 4.527 -0.013 0.000 0.361 285 F C -0.745 175.202 175.800 0.245 0.000 1.109 285 F CA -0.613 57.535 58.000 0.247 0.000 1.031 285 F CB 0.779 39.886 39.000 0.177 0.000 1.234 285 F HN 0.077 nan 8.300 nan 0.000 0.445 286 L N 5.360 126.787 121.223 0.340 0.000 2.295 286 L HA 0.647 4.979 4.340 -0.013 0.000 0.285 286 L C -0.557 176.409 176.870 0.161 0.000 1.035 286 L CA -0.692 54.276 54.840 0.214 0.000 0.806 286 L CB 1.427 43.537 42.059 0.085 0.000 1.214 286 L HN 0.457 nan 8.230 nan 0.000 0.426 287 L N 0.993 122.287 121.223 0.120 0.000 2.354 287 L HA 0.505 4.838 4.340 -0.013 0.000 0.264 287 L C 0.132 177.036 176.870 0.058 0.000 1.008 287 L CA -0.744 54.140 54.840 0.074 0.000 0.819 287 L CB 1.951 44.036 42.059 0.044 0.000 1.339 287 L HN 0.437 nan 8.230 nan 0.000 0.420 288 S N -0.147 115.566 115.700 0.022 0.000 2.560 288 S HA 0.030 4.492 4.470 -0.013 0.000 0.284 288 S C 0.988 175.643 174.600 0.093 0.000 1.327 288 S CA -0.375 57.818 58.200 -0.011 0.000 1.055 288 S CB 0.302 63.491 63.200 -0.019 0.000 0.868 288 S HN 0.529 nan 8.310 nan 0.000 0.506 289 H N 2.168 121.215 119.070 -0.038 0.000 2.390 289 H HA -0.094 4.459 4.556 -0.006 0.000 0.298 289 H C 2.450 177.752 175.328 -0.043 0.000 1.106 289 H CA 1.805 57.830 56.048 -0.039 0.000 1.297 289 H CB -0.845 28.903 29.762 -0.024 0.000 1.375 289 H HN 0.678 nan 8.280 nan 0.000 0.509 290 S N 0.191 115.946 115.700 0.091 0.000 2.440 290 S HA -0.100 4.362 4.470 -0.013 0.000 0.238 290 S C 2.027 176.631 174.600 0.006 0.000 1.010 290 S CA 0.968 59.189 58.200 0.036 0.000 0.972 290 S CB -0.572 62.641 63.200 0.022 0.000 0.774 290 S HN 0.349 nan 8.310 nan 0.000 0.501 291 L N 0.378 121.599 121.223 -0.003 0.000 2.558 291 L HA 0.254 4.587 4.340 -0.013 0.000 0.225 291 L C 2.106 178.931 176.870 -0.074 0.000 1.128 291 L CA 0.088 54.901 54.840 -0.044 0.000 0.868 291 L CB -0.437 41.586 42.059 -0.060 0.000 1.006 291 L HN 0.279 nan 8.230 nan 0.000 0.454 292 L N 0.493 121.666 121.223 -0.082 0.000 2.081 292 L HA -0.174 4.158 4.340 -0.013 0.000 0.212 292 L C -0.213 176.587 176.870 -0.118 0.000 1.080 292 L CA 1.433 56.175 54.840 -0.163 0.000 0.754 292 L CB -1.702 40.215 42.059 -0.236 0.000 0.893 292 L HN 0.275 nan 8.230 nan 0.000 0.433 293 P HA -0.109 nan 4.420 nan 0.000 0.221 293 P C 1.094 178.365 177.300 -0.049 0.000 1.150 293 P CA 1.415 64.488 63.100 -0.045 0.000 0.800 293 P CB 0.031 31.714 31.700 -0.028 0.000 0.787 294 A N -1.072 121.712 122.820 -0.061 0.000 2.251 294 A HA 0.088 4.401 4.320 -0.013 0.000 0.209 294 A C 0.876 178.416 177.584 -0.073 0.000 1.187 294 A CA -0.101 51.897 52.037 -0.065 0.000 0.823 294 A CB -0.975 17.978 19.000 -0.079 0.000 0.846 294 A HN 0.162 nan 8.150 nan 0.000 0.486 295 L N 0.008 121.182 121.223 -0.081 0.000 2.360 295 L HA 0.232 4.564 4.340 -0.013 0.000 0.276 295 L C 0.633 177.478 176.870 -0.041 0.000 1.121 295 L CA 0.107 54.902 54.840 -0.075 0.000 0.845 295 L CB 0.760 42.749 42.059 -0.117 0.000 1.143 295 L HN 0.332 nan 8.230 nan 0.000 0.452 296 C N 2.571 121.866 119.300 -0.008 0.000 2.406 296 C HA 0.477 4.929 4.460 -0.013 0.000 0.343 296 C C 0.381 175.396 174.990 0.041 0.000 1.397 296 C CA -0.190 58.828 59.018 0.000 0.000 2.069 296 C CB -0.274 27.453 27.740 -0.022 0.000 2.374 296 C HN 0.913 nan 8.230 nan 0.000 0.545 297 D N -1.315 119.161 120.400 0.127 0.000 2.694 297 D HA 0.354 4.986 4.640 -0.013 0.000 0.260 297 D C -1.606 174.838 176.300 0.239 0.000 1.250 297 D CA 0.105 54.232 54.000 0.212 0.000 0.763 297 D CB 1.778 42.728 40.800 0.250 0.000 1.311 297 D HN -0.021 nan 8.370 nan 0.000 0.420 298 S N 0.962 116.865 115.700 0.339 0.000 2.746 298 S HA 0.436 4.898 4.470 -0.013 0.000 0.273 298 S C -1.156 173.765 174.600 0.535 0.000 1.172 298 S CA -0.799 57.639 58.200 0.398 0.000 1.116 298 S CB 0.233 63.733 63.200 0.500 0.000 1.057 298 S HN 0.207 nan 8.310 nan 0.000 0.483 299 K N 3.354 123.999 120.400 0.409 0.000 2.118 299 K HA 0.552 4.864 4.320 -0.013 0.000 0.254 299 K C -0.498 176.275 176.600 0.288 0.000 0.961 299 K CA -0.601 55.905 56.287 0.365 0.000 0.876 299 K CB 1.183 33.864 32.500 0.302 0.000 1.077 299 K HN 0.571 nan 8.250 nan 0.000 0.440 300 I N 3.418 124.127 120.570 0.232 0.000 2.464 300 I HA 0.170 4.332 4.170 -0.013 0.000 0.277 300 I C 0.134 176.334 176.117 0.139 0.000 1.040 300 I CA -0.793 60.566 61.300 0.099 0.000 1.153 300 I CB 0.864 38.845 38.000 -0.030 0.000 1.274 300 I HN 0.143 nan 8.210 nan 0.000 0.469 301 R N 4.239 124.769 120.500 0.050 0.000 4.154 301 R HA 0.135 4.467 4.340 -0.013 0.000 0.186 301 R C 1.108 177.392 176.300 -0.026 0.000 1.750 301 R CA -0.105 56.010 56.100 0.024 0.000 1.431 301 R CB -0.518 29.760 30.300 -0.036 0.000 1.383 301 R HN 0.554 nan 8.270 nan 0.000 0.788 302 S N 1.177 116.938 115.700 0.101 0.000 2.392 302 S HA -0.218 4.245 4.470 -0.013 0.000 0.232 302 S C 1.332 175.929 174.600 -0.004 0.000 1.041 302 S CA 1.571 59.857 58.200 0.143 0.000 1.026 302 S CB 0.047 63.381 63.200 0.223 0.000 0.845 302 S HN 0.472 nan 8.310 nan 0.000 0.465 303 K N 1.074 121.463 120.400 -0.019 0.000 2.379 303 K HA 0.327 4.640 4.320 -0.013 0.000 0.194 303 K C 0.567 177.126 176.600 -0.068 0.000 1.031 303 K CA 0.244 56.507 56.287 -0.041 0.000 1.037 303 K CB 0.122 32.629 32.500 0.011 0.000 0.824 303 K HN 0.295 nan 8.250 nan 0.000 0.516 304 A N 2.073 124.776 122.820 -0.195 0.000 2.515 304 A HA 0.156 4.469 4.320 -0.013 0.000 0.263 304 A C -0.050 177.469 177.584 -0.108 0.000 1.096 304 A CA 0.078 51.873 52.037 -0.402 0.000 0.769 304 A CB -0.306 17.908 19.000 -1.311 0.000 1.040 304 A HN 0.190 nan 8.150 nan 0.000 0.505 305 L N 1.958 123.220 121.223 0.065 0.000 2.431 305 L HA 0.743 5.075 4.340 -0.013 0.000 0.260 305 L C 1.406 178.500 176.870 0.374 0.000 1.098 305 L CA 0.244 55.198 54.840 0.189 0.000 0.800 305 L CB 1.216 43.348 42.059 0.122 0.000 1.210 305 L HN 0.961 nan 8.230 nan 0.000 0.465 306 G N -0.423 108.592 108.800 0.358 0.000 2.738 306 G HA2 -0.121 3.831 3.960 -0.013 0.000 0.195 306 G HA3 -0.121 3.831 3.960 -0.013 0.000 0.195 306 G C -0.081 175.048 174.900 0.382 0.000 1.001 306 G CA 0.213 45.515 45.100 0.337 0.000 0.759 306 G HN 0.765 nan 8.290 nan 0.000 0.494 307 S N -0.579 115.384 115.700 0.438 0.000 2.727 307 S HA 0.499 4.962 4.470 -0.013 0.000 0.278 307 S C -0.054 174.766 174.600 0.366 0.000 1.186 307 S CA 0.853 59.296 58.200 0.405 0.000 0.836 307 S CB 1.039 64.389 63.200 0.250 0.000 1.186 307 S HN 0.290 nan 8.310 nan 0.000 0.499 308 D N -0.084 120.390 120.400 0.122 0.000 2.355 308 D HA 0.141 4.774 4.640 -0.013 0.000 0.218 308 D C 0.398 176.871 176.300 0.288 0.000 1.004 308 D CA 0.719 54.608 54.000 -0.185 0.000 0.880 308 D CB -0.350 40.049 40.800 -0.669 0.000 0.911 308 D HN 0.516 nan 8.370 nan 0.000 0.528 309 H N -0.602 118.674 119.070 0.344 0.000 2.621 309 H HA 0.461 5.010 4.556 -0.013 0.000 0.360 309 H C -0.034 175.603 175.328 0.515 0.000 1.163 309 H CA -1.120 55.169 56.048 0.402 0.000 1.194 309 H CB 2.168 32.116 29.762 0.309 0.000 1.649 309 H HN 0.187 nan 8.280 nan 0.000 0.532 310 C N 1.599 121.161 119.300 0.436 0.000 2.401 310 C HA 0.640 5.092 4.460 -0.013 0.000 0.356 310 C C -2.516 172.158 174.990 -0.527 0.000 1.192 310 C CA -2.274 56.747 59.018 0.005 0.000 2.028 310 C CB 1.779 29.593 27.740 0.125 0.000 2.344 310 C HN 0.495 nan 8.230 nan 0.000 0.525 311 P HA 0.574 nan 4.420 nan 0.000 0.278 311 P C -0.840 176.246 177.300 -0.356 0.000 1.258 311 P CA -0.285 62.200 63.100 -1.024 0.000 0.811 311 P CB 0.592 31.496 31.700 -1.327 0.000 1.063 312 I N -2.944 117.567 120.570 -0.098 0.000 2.545 312 I HA 0.672 4.835 4.170 -0.013 0.000 0.292 312 I C -0.850 175.522 176.117 0.425 0.000 1.040 312 I CA -0.551 60.834 61.300 0.143 0.000 1.068 312 I CB 2.400 40.457 38.000 0.094 0.000 1.251 312 I HN 0.016 nan 8.210 nan 0.000 0.424 313 T N 6.251 121.055 114.554 0.416 0.000 2.861 313 T HA 0.644 4.986 4.350 -0.013 0.000 0.287 313 T C -0.954 173.670 174.700 -0.126 0.000 1.003 313 T CA -0.424 61.797 62.100 0.203 0.000 0.977 313 T CB 1.883 70.788 68.868 0.062 0.000 0.996 313 T HN 0.548 nan 8.240 nan 0.000 0.448 314 L N 3.275 124.113 121.223 -0.643 0.000 2.346 314 L HA 0.659 4.992 4.340 -0.013 0.000 0.276 314 L C -1.822 174.713 176.870 -0.558 0.000 1.006 314 L CA -0.657 53.704 54.840 -0.798 0.000 0.817 314 L CB 1.065 42.163 42.059 -1.602 0.000 1.272 314 L HN 0.614 nan 8.230 nan 0.000 0.421 315 Y N 5.350 125.523 120.300 -0.212 0.000 2.335 315 Y HA 0.692 5.233 4.550 -0.014 0.000 0.338 315 Y C -0.496 175.307 175.900 -0.161 0.000 0.977 315 Y CA -0.451 57.563 58.100 -0.143 0.000 1.114 315 Y CB 1.540 39.958 38.460 -0.070 0.000 1.182 315 Y HN 0.399 nan 8.280 nan 0.000 0.463 316 L N 2.588 123.799 121.223 -0.020 0.000 2.388 316 L HA 0.830 5.162 4.340 -0.013 0.000 0.264 316 L C -0.654 176.185 176.870 -0.052 0.000 0.998 316 L CA -1.372 53.417 54.840 -0.084 0.000 0.817 316 L CB 2.278 44.209 42.059 -0.213 0.000 1.338 316 L HN 0.648 nan 8.230 nan 0.000 0.414 317 A N 3.517 126.305 122.820 -0.053 0.000 2.394 317 A HA 0.707 5.019 4.320 -0.013 0.000 0.333 317 A C -0.534 177.023 177.584 -0.044 0.000 1.397 317 A CA -0.317 51.698 52.037 -0.036 0.000 0.884 317 A CB 0.155 19.139 19.000 -0.028 0.000 1.147 317 A HN 0.593 nan 8.150 nan 0.000 0.505 318 L N 0.000 121.198 121.223 -0.042 0.000 2.949 318 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 318 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 318 L CB 0.000 42.044 42.059 -0.026 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502