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 3dep_1_A DATA FIRST_RESID 85 DATA SEQUENCE EVNKIIGSRT AGEGAMEYLI EWKDGHSPSW VPSSYIAADV VSEYETPWWT DATA SEQUENCE AARKADEQAL SQLLEDRDVD AVDENGRTAL LFVAGLGSDK CVRLLAEAGA DATA SEQUENCE DLDHRDMRGG LTALHMAAGY VRPEVVEALV ELGADIEVED ERGLTALELA DATA SEQUENCE REILKTTPKG NPMQFGRRIG LEKVINVLEG QVF 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 85 E HA 0.000 nan 4.350 nan 0.000 0.291 85 E C 0.000 176.886 176.600 0.477 0.000 1.382 85 E CA 0.000 56.578 56.400 0.298 0.000 0.976 85 E CB 0.000 29.863 29.700 0.272 0.000 0.812 86 V N 3.047 123.144 119.914 0.304 0.000 2.405 86 V HA 0.133 4.251 4.120 -0.003 0.000 0.264 86 V C 0.847 176.943 176.094 0.003 0.000 1.048 86 V CA 0.084 62.439 62.300 0.092 0.000 0.966 86 V CB 0.849 32.681 31.823 0.016 0.000 1.015 86 V HN 0.240 nan 8.190 nan 0.000 0.477 87 N N 4.926 123.587 118.700 -0.065 0.000 2.244 87 N HA 0.080 4.818 4.740 -0.003 0.000 0.189 87 N C 0.423 175.865 175.510 -0.114 0.000 1.047 87 N CA 1.096 54.103 53.050 -0.071 0.000 0.870 87 N CB 0.380 38.828 38.487 -0.065 0.000 1.041 87 N HN 0.802 nan 8.380 nan 0.000 0.448 88 K N -1.022 119.268 120.400 -0.184 0.000 2.579 88 K HA 0.302 4.620 4.320 -0.003 0.000 0.284 88 K C -1.149 175.275 176.600 -0.293 0.000 0.990 88 K CA -0.691 55.478 56.287 -0.197 0.000 0.880 88 K CB 0.674 33.100 32.500 -0.124 0.000 1.488 88 K HN -0.052 nan 8.250 nan 0.000 0.425 89 I N 2.567 122.945 120.570 -0.320 0.000 2.505 89 I HA 0.070 4.238 4.170 -0.003 0.000 0.287 89 I C 0.771 176.688 176.117 -0.333 0.000 1.104 89 I CA -0.238 60.787 61.300 -0.458 0.000 1.387 89 I CB 0.186 37.707 38.000 -0.797 0.000 1.404 89 I HN 0.556 nan 8.210 nan 0.000 0.528 90 I N 3.108 123.486 120.570 -0.320 0.000 3.762 90 I HA 0.677 4.845 4.170 -0.003 0.000 0.333 90 I C 0.420 176.433 176.117 -0.174 0.000 1.566 90 I CA -0.254 60.931 61.300 -0.193 0.000 1.129 90 I CB 0.294 38.180 38.000 -0.190 0.000 1.218 90 I HN 0.561 nan 8.210 nan 0.000 0.456 91 G N 0.483 109.158 108.800 -0.209 0.000 2.338 91 G HA2 0.501 4.459 3.960 -0.003 0.000 0.295 91 G HA3 0.501 4.459 3.960 -0.003 0.000 0.295 91 G C -1.473 173.445 174.900 0.030 0.000 1.461 91 G CA -0.007 45.046 45.100 -0.079 0.000 0.817 91 G HN 0.434 nan 8.290 nan 0.000 0.556 92 S N -0.783 115.078 115.700 0.269 0.000 2.570 92 S HA 0.911 5.379 4.470 -0.003 0.000 0.270 92 S C -0.713 174.036 174.600 0.250 0.000 1.149 92 S CA -0.406 57.995 58.200 0.336 0.000 0.837 92 S CB 2.382 65.763 63.200 0.302 0.000 1.124 92 S HN 1.735 nan 8.310 nan 0.000 0.465 93 R N -0.197 120.327 120.500 0.041 0.000 2.710 93 R HA 0.673 5.012 4.340 -0.003 0.000 0.270 93 R C -1.042 175.141 176.300 -0.196 0.000 1.021 93 R CA -0.800 55.209 56.100 -0.152 0.000 0.889 93 R CB 0.827 30.889 30.300 -0.395 0.000 1.243 93 R HN 0.763 nan 8.270 nan 0.000 0.464 94 T N -0.615 113.850 114.554 -0.149 0.000 2.910 94 T HA 0.701 5.049 4.350 -0.003 0.000 0.293 94 T C 0.166 174.783 174.700 -0.139 0.000 1.015 94 T CA -0.481 61.551 62.100 -0.112 0.000 1.094 94 T CB 1.524 70.371 68.868 -0.036 0.000 0.968 94 T HN 0.755 nan 8.240 nan 0.000 0.521 95 A N 1.154 123.903 122.820 -0.118 0.000 2.401 95 A HA 0.855 5.173 4.320 -0.003 0.000 0.310 95 A C 1.270 178.818 177.584 -0.061 0.000 1.075 95 A CA -0.206 51.765 52.037 -0.110 0.000 0.746 95 A CB 0.888 19.808 19.000 -0.135 0.000 1.277 95 A HN 1.882 nan 8.150 nan 0.000 0.425 96 G N 0.256 109.024 108.800 -0.053 0.000 4.674 96 G HA2 -0.312 3.647 3.960 -0.003 0.000 0.322 96 G HA3 -0.312 3.647 3.960 -0.003 0.000 0.322 96 G C 0.338 175.231 174.900 -0.012 0.000 1.649 96 G CA 1.549 46.630 45.100 -0.031 0.000 1.604 96 G HN 1.627 nan 8.290 nan 0.000 0.855 97 E N -1.218 118.980 120.200 -0.002 0.000 3.683 97 E HA 0.420 4.768 4.350 -0.003 0.000 0.388 97 E C 0.325 176.940 176.600 0.024 0.000 1.016 97 E CA 0.495 56.905 56.400 0.018 0.000 0.784 97 E CB -0.077 29.626 29.700 0.006 0.000 1.309 97 E HN 2.090 nan 8.360 nan 0.000 0.485 98 G N 2.300 111.130 108.800 0.050 0.000 2.198 98 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.260 98 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.260 98 G C -0.098 174.820 174.900 0.031 0.000 1.025 98 G CA 0.429 45.559 45.100 0.050 0.000 0.769 98 G HN 0.881 nan 8.290 nan 0.000 0.507 99 A N -0.068 122.760 122.820 0.014 0.000 2.414 99 A HA 0.792 5.111 4.320 -0.003 0.000 0.286 99 A C 0.005 177.551 177.584 -0.065 0.000 1.073 99 A CA -0.510 51.519 52.037 -0.014 0.000 0.727 99 A CB 0.956 19.942 19.000 -0.022 0.000 1.215 99 A HN 0.272 nan 8.150 nan 0.000 0.430 100 M N 1.206 120.749 119.600 -0.095 0.000 2.247 100 M HA 0.466 4.945 4.480 -0.003 0.000 0.326 100 M C 0.224 176.283 176.300 -0.401 0.000 1.134 100 M CA 0.205 55.339 55.300 -0.277 0.000 1.136 100 M CB 0.623 33.005 32.600 -0.364 0.000 1.454 100 M HN 0.757 nan 8.290 nan 0.000 0.467 101 E N 0.922 120.813 120.200 -0.515 0.000 2.263 101 E HA 0.425 4.773 4.350 -0.003 0.000 0.268 101 E C -1.933 174.534 176.600 -0.222 0.000 0.884 101 E CA -0.325 55.882 56.400 -0.323 0.000 0.766 101 E CB 1.933 31.520 29.700 -0.188 0.000 1.196 101 E HN 0.469 nan 8.360 nan 0.000 0.416 102 Y N 1.507 121.913 120.300 0.177 0.000 2.446 102 Y HA 0.376 4.925 4.550 -0.002 0.000 0.338 102 Y C -0.090 175.727 175.900 -0.137 0.000 1.055 102 Y CA -0.967 57.162 58.100 0.048 0.000 1.101 102 Y CB 1.162 39.504 38.460 -0.197 0.000 1.221 102 Y HN 0.406 nan 8.280 nan 0.000 0.460 103 L N 4.314 125.265 121.223 -0.453 0.000 2.281 103 L HA 0.397 4.736 4.340 -0.003 0.000 0.285 103 L C -1.050 175.447 176.870 -0.622 0.000 1.074 103 L CA -0.054 54.185 54.840 -1.003 0.000 0.817 103 L CB -0.022 41.182 42.059 -1.424 0.000 1.168 103 L HN 0.409 nan 8.230 nan 0.000 0.434 104 I N 4.896 125.083 120.570 -0.637 0.000 2.339 104 I HA 0.265 4.433 4.170 -0.003 0.000 0.290 104 I C 0.223 175.827 176.117 -0.854 0.000 0.994 104 I CA -0.283 60.545 61.300 -0.787 0.000 1.191 104 I CB 1.334 38.670 38.000 -1.106 0.000 1.343 104 I HN 0.668 nan 8.210 nan 0.000 0.458 105 E N 6.716 126.527 120.200 -0.648 0.000 2.152 105 E HA 0.175 4.523 4.350 -0.003 0.000 0.285 105 E C -1.311 174.992 176.600 -0.495 0.000 1.043 105 E CA -0.559 55.559 56.400 -0.469 0.000 0.839 105 E CB 0.633 30.175 29.700 -0.263 0.000 1.069 105 E HN 0.377 nan 8.360 nan 0.000 0.399 106 W N 4.943 126.192 121.300 -0.084 0.000 2.316 106 W HA 0.209 4.868 4.660 -0.003 0.000 0.321 106 W C 1.466 177.902 176.519 -0.139 0.000 1.203 106 W CA -0.649 56.639 57.345 -0.095 0.000 1.214 106 W CB 0.755 30.165 29.460 -0.084 0.000 1.169 106 W HN 0.520 nan 8.180 nan 0.000 0.561 107 K N 0.435 120.896 120.400 0.103 0.000 2.007 107 K HA -0.183 4.135 4.320 -0.003 0.000 0.206 107 K C 1.058 177.625 176.600 -0.054 0.000 1.047 107 K CA 1.696 57.989 56.287 0.010 0.000 0.937 107 K CB -0.564 31.945 32.500 0.015 0.000 0.718 107 K HN 0.463 nan 8.250 nan 0.000 0.438 108 D N 0.678 121.015 120.400 -0.106 0.000 2.357 108 D HA -0.105 4.534 4.640 -0.003 0.000 0.216 108 D C 1.275 177.357 176.300 -0.364 0.000 0.973 108 D CA 1.387 55.259 54.000 -0.214 0.000 0.912 108 D CB -0.368 40.332 40.800 -0.168 0.000 0.900 108 D HN 0.637 nan 8.370 nan 0.000 0.501 109 G N -0.321 108.242 108.800 -0.395 0.000 2.154 109 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.186 109 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.186 109 G C 0.299 175.117 174.900 -0.137 0.000 1.000 109 G CA -0.001 44.978 45.100 -0.202 0.000 0.664 109 G HN 0.506 nan 8.290 nan 0.000 0.513 110 H N 1.151 120.263 119.070 0.069 0.000 2.103 110 H HA 0.606 5.160 4.556 -0.003 0.000 0.293 110 H C 1.416 176.820 175.328 0.127 0.000 1.724 110 H CA 0.418 56.486 56.048 0.034 0.000 1.448 110 H CB -0.560 29.134 29.762 -0.115 0.000 1.742 110 H HN 0.518 nan 8.280 nan 0.000 0.661 111 S N 0.699 116.564 115.700 0.275 0.000 2.601 111 S HA 0.268 4.736 4.470 -0.003 0.000 0.271 111 S C -2.623 172.202 174.600 0.376 0.000 1.305 111 S CA -1.444 56.893 58.200 0.228 0.000 1.022 111 S CB 0.730 64.017 63.200 0.146 0.000 0.940 111 S HN 0.279 nan 8.310 nan 0.000 0.525 112 P HA 0.278 nan 4.420 nan 0.000 0.267 112 P C -0.582 176.756 177.300 0.063 0.000 1.205 112 P CA 0.057 63.172 63.100 0.026 0.000 0.765 112 P CB 0.605 32.214 31.700 -0.151 0.000 0.828 113 S N 1.871 117.632 115.700 0.103 0.000 2.718 113 S HA 0.504 4.972 4.470 -0.003 0.000 0.300 113 S C -0.956 173.538 174.600 -0.176 0.000 1.117 113 S CA -0.445 57.835 58.200 0.133 0.000 1.002 113 S CB 0.508 64.014 63.200 0.510 0.000 1.092 113 S HN 0.332 nan 8.310 nan 0.000 0.542 114 W N 1.658 122.999 121.300 0.068 0.000 2.433 114 W HA 0.579 5.238 4.660 -0.002 0.000 0.315 114 W C -0.548 175.976 176.519 0.007 0.000 1.087 114 W CA -0.583 56.763 57.345 0.002 0.000 1.205 114 W CB 1.175 30.621 29.460 -0.024 0.000 1.288 114 W HN 0.436 nan 8.180 nan 0.000 0.504 115 V N 1.746 121.782 119.914 0.203 0.000 2.709 115 V HA 0.613 4.732 4.120 -0.003 0.000 0.308 115 V C -2.629 173.432 176.094 -0.054 0.000 1.062 115 V CA -3.572 58.762 62.300 0.057 0.000 0.901 115 V CB 1.604 33.508 31.823 0.135 0.000 1.003 115 V HN 0.280 nan 8.190 nan 0.000 0.425 116 P HA -0.036 nan 4.420 nan 0.000 0.259 116 P C 1.300 178.535 177.300 -0.108 0.000 1.155 116 P CA 1.250 64.144 63.100 -0.345 0.000 0.759 116 P CB 0.696 31.910 31.700 -0.810 0.000 0.753 117 S N 2.570 118.286 115.700 0.027 0.000 2.402 117 S HA -0.205 4.263 4.470 -0.003 0.000 0.233 117 S C 1.753 176.480 174.600 0.213 0.000 1.030 117 S CA 1.758 60.112 58.200 0.257 0.000 1.003 117 S CB -1.084 62.291 63.200 0.292 0.000 0.813 117 S HN 0.505 nan 8.310 nan 0.000 0.477 118 S N -0.562 115.239 115.700 0.169 0.000 2.522 118 S HA 0.072 4.540 4.470 -0.003 0.000 0.227 118 S C 1.466 176.264 174.600 0.331 0.000 0.986 118 S CA 0.060 58.389 58.200 0.215 0.000 0.929 118 S CB -0.745 62.571 63.200 0.193 0.000 0.769 118 S HN 0.553 nan 8.310 nan 0.000 0.529 119 Y N 2.740 123.097 120.300 0.095 0.000 2.439 119 Y HA 0.351 4.899 4.550 -0.003 0.000 0.292 119 Y C 1.340 177.289 175.900 0.082 0.000 1.130 119 Y CA -0.971 57.183 58.100 0.090 0.000 1.254 119 Y CB -0.467 38.059 38.460 0.109 0.000 1.000 119 Y HN 0.501 nan 8.280 nan 0.000 0.554 120 I N -2.337 118.375 120.570 0.237 0.000 2.822 120 I HA 0.771 4.939 4.170 -0.003 0.000 0.312 120 I C 0.145 176.313 176.117 0.084 0.000 1.011 120 I CA -1.608 59.771 61.300 0.131 0.000 1.105 120 I CB 1.488 39.529 38.000 0.068 0.000 1.291 120 I HN -0.164 nan 8.210 nan 0.000 0.474 121 A N 2.646 125.494 122.820 0.047 0.000 2.462 121 A HA 0.511 4.829 4.320 -0.003 0.000 0.243 121 A C 1.324 178.924 177.584 0.027 0.000 1.076 121 A CA 0.313 52.373 52.037 0.037 0.000 0.773 121 A CB 0.531 19.547 19.000 0.025 0.000 1.010 121 A HN 1.139 nan 8.150 nan 0.000 0.493 122 A N 1.851 124.693 122.820 0.037 0.000 1.892 122 A HA -0.213 4.105 4.320 -0.003 0.000 0.218 122 A C 1.644 179.245 177.584 0.028 0.000 1.188 122 A CA 2.202 54.263 52.037 0.040 0.000 0.631 122 A CB -0.607 18.418 19.000 0.042 0.000 0.822 122 A HN 0.948 nan 8.150 nan 0.000 0.447 123 D N -0.295 120.117 120.400 0.020 0.000 2.347 123 D HA -0.034 4.604 4.640 -0.003 0.000 0.215 123 D C 1.595 177.898 176.300 0.005 0.000 0.976 123 D CA 1.214 55.224 54.000 0.017 0.000 0.884 123 D CB -0.630 40.180 40.800 0.016 0.000 0.915 123 D HN 0.274 nan 8.370 nan 0.000 0.526 124 V N 0.676 120.582 119.914 -0.014 0.000 2.255 124 V HA -0.201 3.918 4.120 -0.003 0.000 0.243 124 V C 2.918 178.971 176.094 -0.068 0.000 1.038 124 V CA 1.238 63.510 62.300 -0.047 0.000 1.008 124 V CB -0.647 31.130 31.823 -0.077 0.000 0.645 124 V HN 0.093 nan 8.190 nan 0.000 0.449 125 V N 0.000 119.857 119.914 -0.095 0.000 2.278 125 V HA -0.322 3.796 4.120 -0.003 0.000 0.251 125 V C 2.705 178.817 176.094 0.031 0.000 1.062 125 V CA 2.563 64.789 62.300 -0.124 0.000 1.038 125 V CB -0.956 30.845 31.823 -0.036 0.000 0.646 125 V HN 0.581 nan 8.190 nan 0.000 0.447 126 S N -0.596 115.136 115.700 0.053 0.000 2.353 126 S HA -0.260 4.209 4.470 -0.003 0.000 0.222 126 S C 1.969 176.621 174.600 0.087 0.000 1.035 126 S CA 2.028 60.279 58.200 0.084 0.000 1.025 126 S CB -0.333 62.903 63.200 0.060 0.000 0.902 126 S HN 0.738 nan 8.310 nan 0.000 0.440 127 E N -1.094 119.142 120.200 0.059 0.000 2.265 127 E HA -0.161 4.187 4.350 -0.003 0.000 0.196 127 E C 1.637 178.276 176.600 0.066 0.000 0.996 127 E CA 1.123 57.553 56.400 0.049 0.000 0.832 127 E CB -0.162 29.555 29.700 0.029 0.000 0.756 127 E HN 0.750 nan 8.360 nan 0.000 0.491 128 Y N 1.142 121.411 120.300 -0.051 0.000 2.269 128 Y HA -0.076 4.472 4.550 -0.003 0.000 0.294 128 Y C 2.039 177.947 175.900 0.012 0.000 1.120 128 Y CA 1.043 59.103 58.100 -0.067 0.000 1.159 128 Y CB 0.466 38.815 38.460 -0.186 0.000 1.024 128 Y HN -0.122 nan 8.280 nan 0.000 0.532 129 E N -0.736 119.562 120.200 0.164 0.000 2.086 129 E HA -0.081 4.267 4.350 -0.003 0.000 0.190 129 E C 2.157 178.902 176.600 0.241 0.000 0.975 129 E CA 1.340 57.890 56.400 0.250 0.000 0.813 129 E CB -0.605 29.390 29.700 0.492 0.000 0.768 129 E HN 0.378 nan 8.360 nan 0.000 0.457 130 T N 2.170 116.840 114.554 0.194 0.000 2.685 130 T HA -0.149 4.199 4.350 -0.003 0.000 0.268 130 T C -0.978 173.773 174.700 0.086 0.000 1.034 130 T CA 1.897 64.091 62.100 0.157 0.000 1.149 130 T CB -1.121 67.803 68.868 0.094 0.000 0.860 130 T HN 0.112 nan 8.240 nan 0.000 0.449 131 P HA -0.104 nan 4.420 nan 0.000 0.216 131 P C 1.348 178.630 177.300 -0.030 0.000 1.153 131 P CA 0.831 63.921 63.100 -0.016 0.000 0.848 131 P CB -0.195 31.476 31.700 -0.047 0.000 0.787 132 W N -0.346 120.785 121.300 -0.281 0.000 2.353 132 W HA -0.174 4.483 4.660 -0.004 0.000 0.319 132 W C 1.563 177.779 176.519 -0.505 0.000 1.207 132 W CA 1.266 58.330 57.345 -0.468 0.000 1.291 132 W CB -1.068 27.987 29.460 -0.674 0.000 1.159 132 W HN -0.018 nan 8.180 nan 0.000 0.478 133 W N 0.480 121.765 121.300 -0.025 0.000 2.465 133 W HA -0.127 4.531 4.660 -0.003 0.000 0.268 133 W C 2.648 179.001 176.519 -0.277 0.000 1.242 133 W CA 1.492 58.705 57.345 -0.221 0.000 1.248 133 W CB -0.962 28.428 29.460 -0.118 0.000 1.118 133 W HN -0.270 nan 8.180 nan 0.000 0.587 134 T N 0.368 114.910 114.554 -0.020 0.000 2.701 134 T HA -0.187 4.161 4.350 -0.003 0.000 0.263 134 T C 2.090 176.697 174.700 -0.155 0.000 1.040 134 T CA 2.013 64.071 62.100 -0.071 0.000 1.147 134 T CB -0.629 68.215 68.868 -0.041 0.000 0.865 134 T HN 0.173 nan 8.240 nan 0.000 0.426 135 A N 1.302 123.988 122.820 -0.223 0.000 1.902 135 A HA 0.131 4.450 4.320 -0.003 0.000 0.217 135 A C 2.616 180.004 177.584 -0.327 0.000 1.181 135 A CA 1.957 53.837 52.037 -0.263 0.000 0.623 135 A CB -1.135 17.683 19.000 -0.303 0.000 0.818 135 A HN 0.516 nan 8.150 nan 0.000 0.443 136 A N -0.086 122.447 122.820 -0.478 0.000 1.883 136 A HA -0.223 4.095 4.320 -0.003 0.000 0.217 136 A C 2.272 179.715 177.584 -0.235 0.000 1.186 136 A CA 1.764 53.531 52.037 -0.451 0.000 0.624 136 A CB -0.494 18.148 19.000 -0.595 0.000 0.822 136 A HN 0.569 nan 8.150 nan 0.000 0.444 137 R N -0.536 119.825 120.500 -0.232 0.000 2.075 137 R HA -0.039 4.299 4.340 -0.003 0.000 0.232 137 R C 1.748 177.999 176.300 -0.082 0.000 1.126 137 R CA 1.482 57.507 56.100 -0.125 0.000 0.963 137 R CB -0.226 29.996 30.300 -0.130 0.000 0.858 137 R HN 0.435 nan 8.270 nan 0.000 0.435 138 K N 0.446 120.784 120.400 -0.102 0.000 2.525 138 K HA 0.137 4.455 4.320 -0.003 0.000 0.192 138 K C 0.335 176.886 176.600 -0.083 0.000 1.029 138 K CA 0.424 56.664 56.287 -0.079 0.000 1.029 138 K CB 0.435 32.890 32.500 -0.076 0.000 0.814 138 K HN 0.188 nan 8.250 nan 0.000 0.503 139 A N 2.823 125.582 122.820 -0.101 0.000 2.462 139 A HA -0.197 4.121 4.320 -0.003 0.000 0.294 139 A C -0.202 177.322 177.584 -0.100 0.000 1.461 139 A CA 0.897 52.873 52.037 -0.100 0.000 0.765 139 A CB -1.607 17.355 19.000 -0.064 0.000 1.071 139 A HN 0.454 nan 8.150 nan 0.000 0.401 140 D N -0.037 120.288 120.400 -0.125 0.000 2.393 140 D HA 0.286 4.924 4.640 -0.003 0.000 0.232 140 D C 1.128 177.361 176.300 -0.111 0.000 1.192 140 D CA 0.292 54.228 54.000 -0.107 0.000 0.882 140 D CB 0.621 41.355 40.800 -0.110 0.000 1.038 140 D HN 0.656 nan 8.370 nan 0.000 0.499 141 E N 3.276 123.427 120.200 -0.081 0.000 2.065 141 E HA -0.310 4.038 4.350 -0.003 0.000 0.201 141 E C 1.629 178.192 176.600 -0.063 0.000 1.016 141 E CA 1.939 58.298 56.400 -0.069 0.000 0.818 141 E CB 0.055 29.727 29.700 -0.046 0.000 0.749 141 E HN 0.677 nan 8.360 nan 0.000 0.453 142 Q N -0.233 119.535 119.800 -0.053 0.000 2.250 142 Q HA 0.045 4.383 4.340 -0.003 0.000 0.200 142 Q C 2.153 178.128 176.000 -0.042 0.000 0.941 142 Q CA 0.863 56.643 55.803 -0.039 0.000 0.872 142 Q CB -0.139 28.581 28.738 -0.030 0.000 0.965 142 Q HN 0.280 nan 8.270 nan 0.000 0.480 143 A N 2.694 125.478 122.820 -0.059 0.000 1.849 143 A HA -0.176 4.143 4.320 -0.003 0.000 0.217 143 A C 2.306 179.858 177.584 -0.052 0.000 1.202 143 A CA 1.687 53.688 52.037 -0.061 0.000 0.629 143 A CB -1.109 17.838 19.000 -0.088 0.000 0.834 143 A HN 0.405 nan 8.150 nan 0.000 0.447 144 L N -0.507 120.651 121.223 -0.110 0.000 2.064 144 L HA -0.283 4.055 4.340 -0.003 0.000 0.216 144 L C 2.902 179.794 176.870 0.038 0.000 1.077 144 L CA 1.784 56.560 54.840 -0.107 0.000 0.766 144 L CB -0.626 41.288 42.059 -0.240 0.000 0.890 144 L HN 0.520 nan 8.230 nan 0.000 0.435 145 S N -0.701 115.000 115.700 0.002 0.000 2.368 145 S HA -0.221 4.247 4.470 -0.003 0.000 0.225 145 S C 1.927 176.544 174.600 0.030 0.000 1.030 145 S CA 1.759 59.970 58.200 0.019 0.000 0.999 145 S CB -0.068 63.131 63.200 -0.002 0.000 0.844 145 S HN 0.625 nan 8.310 nan 0.000 0.459 146 Q N -0.105 119.707 119.800 0.019 0.000 2.302 146 Q HA 0.137 4.476 4.340 -0.003 0.000 0.202 146 Q C 1.832 177.843 176.000 0.017 0.000 0.936 146 Q CA 0.613 56.423 55.803 0.012 0.000 0.886 146 Q CB -0.421 28.316 28.738 -0.003 0.000 0.986 146 Q HN 0.475 nan 8.270 nan 0.000 0.487 147 L N 0.864 122.115 121.223 0.047 0.000 2.622 147 L HA -0.001 4.338 4.340 -0.003 0.000 0.233 147 L C 2.037 178.926 176.870 0.031 0.000 1.156 147 L CA 0.176 55.046 54.840 0.050 0.000 0.866 147 L CB -0.211 41.943 42.059 0.160 0.000 0.980 147 L HN 0.204 nan 8.230 nan 0.000 0.448 148 L N -0.596 120.665 121.223 0.063 0.000 2.156 148 L HA -0.161 4.177 4.340 -0.003 0.000 0.208 148 L C 2.530 179.374 176.870 -0.044 0.000 1.095 148 L CA 0.903 55.757 54.840 0.024 0.000 0.770 148 L CB -0.216 41.883 42.059 0.067 0.000 0.914 148 L HN 0.313 nan 8.230 nan 0.000 0.439 149 E N 0.222 120.408 120.200 -0.022 0.000 2.019 149 E HA -0.280 4.068 4.350 -0.003 0.000 0.208 149 E C 1.166 177.762 176.600 -0.007 0.000 1.030 149 E CA 1.909 58.303 56.400 -0.010 0.000 0.856 149 E CB 0.072 29.770 29.700 -0.003 0.000 0.781 149 E HN 0.441 nan 8.360 nan 0.000 0.471 150 D N -0.452 119.950 120.400 0.003 0.000 2.360 150 D HA 0.005 4.643 4.640 -0.003 0.000 0.210 150 D C 0.467 176.799 176.300 0.053 0.000 1.047 150 D CA -0.052 53.965 54.000 0.029 0.000 0.854 150 D CB 0.212 41.025 40.800 0.023 0.000 0.936 150 D HN 0.011 nan 8.370 nan 0.000 0.514 151 R N 1.862 122.366 120.500 0.006 0.000 2.537 151 R HA -0.028 4.311 4.340 -0.003 0.000 0.280 151 R C -0.018 176.197 176.300 -0.141 0.000 1.058 151 R CA -0.264 55.795 56.100 -0.068 0.000 1.057 151 R CB 0.572 30.674 30.300 -0.330 0.000 0.973 151 R HN -0.178 nan 8.270 nan 0.000 0.438 152 D N 3.784 124.112 120.400 -0.120 0.000 2.401 152 D HA -0.066 4.572 4.640 -0.003 0.000 0.254 152 D C 0.964 177.120 176.300 -0.241 0.000 1.192 152 D CA 0.126 54.049 54.000 -0.129 0.000 0.885 152 D CB 1.480 42.230 40.800 -0.083 0.000 1.147 152 D HN 0.350 nan 8.370 nan 0.000 0.478 153 V N 4.006 123.835 119.914 -0.141 0.000 2.490 153 V HA -0.165 3.953 4.120 -0.003 0.000 0.250 153 V C 0.868 176.983 176.094 0.035 0.000 1.061 153 V CA 1.617 63.879 62.300 -0.064 0.000 1.064 153 V CB -0.067 31.778 31.823 0.037 0.000 0.670 153 V HN 0.526 nan 8.190 nan 0.000 0.461 154 D N 1.015 121.411 120.400 -0.006 0.000 2.460 154 D HA 0.290 4.928 4.640 -0.003 0.000 0.229 154 D C 0.645 176.956 176.300 0.018 0.000 1.170 154 D CA 0.587 54.587 54.000 0.001 0.000 0.827 154 D CB 0.010 40.778 40.800 -0.053 0.000 0.973 154 D HN 0.511 nan 8.370 nan 0.000 0.496 155 A N 0.838 123.658 122.820 -0.000 0.000 2.591 155 A HA 0.147 4.465 4.320 -0.003 0.000 0.244 155 A C 0.686 178.509 177.584 0.397 0.000 1.031 155 A CA 0.119 52.212 52.037 0.093 0.000 0.767 155 A CB 0.030 18.955 19.000 -0.125 0.000 0.942 155 A HN 0.164 nan 8.150 nan 0.000 0.514 156 V N 1.669 121.798 119.914 0.359 0.000 2.513 156 V HA 0.621 4.739 4.120 -0.003 0.000 0.299 156 V C 0.035 176.292 176.094 0.273 0.000 1.035 156 V CA -0.694 61.821 62.300 0.358 0.000 0.889 156 V CB 1.390 33.333 31.823 0.201 0.000 0.988 156 V HN 0.958 nan 8.190 nan 0.000 0.440 157 D N 3.248 123.648 120.400 0.001 0.000 2.289 157 D HA 0.052 4.690 4.640 -0.003 0.000 0.266 157 D C 0.988 177.246 176.300 -0.071 0.000 1.243 157 D CA 0.363 54.202 54.000 -0.268 0.000 1.019 157 D CB 0.276 40.696 40.800 -0.633 0.000 1.126 157 D HN 0.742 nan 8.370 nan 0.000 0.541 158 E N -1.325 118.820 120.200 -0.093 0.000 2.285 158 E HA -0.082 4.266 4.350 -0.003 0.000 0.194 158 E C 0.594 177.189 176.600 -0.009 0.000 0.997 158 E CA 0.730 57.111 56.400 -0.031 0.000 0.845 158 E CB -0.641 29.038 29.700 -0.036 0.000 0.782 158 E HN 0.427 nan 8.360 nan 0.000 0.491 159 N N 0.076 118.770 118.700 -0.010 0.000 2.235 159 N HA 0.187 4.925 4.740 -0.003 0.000 0.209 159 N C 0.577 176.111 175.510 0.041 0.000 1.122 159 N CA 0.273 53.328 53.050 0.008 0.000 0.845 159 N CB 1.345 39.832 38.487 -0.000 0.000 1.004 159 N HN 0.290 nan 8.380 nan 0.000 0.499 160 G N 0.846 109.692 108.800 0.077 0.000 2.179 160 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.260 160 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.260 160 G C 0.259 175.338 174.900 0.299 0.000 0.977 160 G CA -0.122 45.079 45.100 0.169 0.000 0.641 160 G HN 0.223 nan 8.290 nan 0.000 0.533 161 R N 1.055 121.676 120.500 0.202 0.000 2.643 161 R HA 0.551 4.889 4.340 -0.003 0.000 0.270 161 R C 1.128 177.663 176.300 0.391 0.000 1.061 161 R CA 0.950 57.201 56.100 0.252 0.000 1.107 161 R CB 0.586 30.981 30.300 0.159 0.000 0.999 161 R HN 0.500 nan 8.270 nan 0.000 0.460 162 T N -1.723 113.047 114.554 0.361 0.000 2.940 162 T HA 0.531 4.880 4.350 -0.003 0.000 0.288 162 T C 1.089 176.123 174.700 0.556 0.000 1.045 162 T CA -0.396 61.985 62.100 0.469 0.000 1.018 162 T CB 1.798 70.711 68.868 0.077 0.000 1.151 162 T HN 0.445 nan 8.240 nan 0.000 0.529 163 A N 0.618 123.672 122.820 0.389 0.000 2.084 163 A HA -0.003 4.316 4.320 -0.003 0.000 0.221 163 A C 2.078 179.742 177.584 0.133 0.000 1.161 163 A CA 1.717 53.821 52.037 0.113 0.000 0.653 163 A CB -1.079 17.646 19.000 -0.458 0.000 0.802 163 A HN 0.891 nan 8.150 nan 0.000 0.457 164 L N -1.228 120.083 121.223 0.147 0.000 2.093 164 L HA -0.078 4.261 4.340 -0.003 0.000 0.208 164 L C 2.119 179.063 176.870 0.123 0.000 1.085 164 L CA 1.447 56.351 54.840 0.106 0.000 0.755 164 L CB -0.325 41.792 42.059 0.097 0.000 0.904 164 L HN 0.269 nan 8.230 nan 0.000 0.435 165 L N -1.204 120.113 121.223 0.157 0.000 1.988 165 L HA -0.152 4.186 4.340 -0.003 0.000 0.207 165 L C 2.290 179.167 176.870 0.012 0.000 1.071 165 L CA 1.907 56.794 54.840 0.078 0.000 0.744 165 L CB -1.132 40.951 42.059 0.040 0.000 0.893 165 L HN 0.138 nan 8.230 nan 0.000 0.433 166 F N -0.464 119.541 119.950 0.091 0.000 2.087 166 F HA -0.288 4.238 4.527 -0.001 0.000 0.299 166 F C 2.424 178.204 175.800 -0.033 0.000 1.100 166 F CA 2.057 60.074 58.000 0.029 0.000 1.226 166 F CB -1.089 37.947 39.000 0.060 0.000 0.983 166 F HN 0.084 nan 8.300 nan 0.000 0.479 167 V N -2.328 117.672 119.914 0.145 0.000 2.488 167 V HA 0.012 4.130 4.120 -0.003 0.000 0.246 167 V C 2.365 178.473 176.094 0.024 0.000 1.046 167 V CA 1.052 63.378 62.300 0.043 0.000 1.053 167 V CB -1.514 30.302 31.823 -0.012 0.000 0.679 167 V HN 0.220 nan 8.190 nan 0.000 0.458 168 A N 1.809 124.654 122.820 0.041 0.000 1.884 168 A HA -0.119 4.199 4.320 -0.003 0.000 0.219 168 A C 2.454 180.062 177.584 0.040 0.000 1.197 168 A CA 2.630 54.694 52.037 0.045 0.000 0.637 168 A CB -1.750 17.289 19.000 0.066 0.000 0.827 168 A HN 0.817 nan 8.150 nan 0.000 0.450 169 G N -0.699 108.111 108.800 0.017 0.000 2.485 169 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.221 169 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.221 169 G C 1.376 176.137 174.900 -0.232 0.000 1.115 169 G CA 1.201 46.240 45.100 -0.100 0.000 0.751 169 G HN 0.488 nan 8.290 nan 0.000 0.567 170 L N -0.487 120.666 121.223 -0.118 0.000 2.585 170 L HA 0.359 4.697 4.340 -0.003 0.000 0.226 170 L C 1.988 178.831 176.870 -0.045 0.000 1.113 170 L CA 0.506 55.283 54.840 -0.104 0.000 0.876 170 L CB 0.320 42.339 42.059 -0.068 0.000 1.072 170 L HN 0.329 nan 8.230 nan 0.000 0.468 171 G N -0.678 108.111 108.800 -0.017 0.000 2.159 171 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.227 171 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.227 171 G C 0.350 175.249 174.900 -0.002 0.000 0.986 171 G CA 0.055 45.156 45.100 0.003 0.000 0.651 171 G HN 0.197 nan 8.290 nan 0.000 0.523 172 S N 1.105 116.799 115.700 -0.010 0.000 2.686 172 S HA 0.291 4.759 4.470 -0.003 0.000 0.324 172 S C 1.354 175.950 174.600 -0.007 0.000 1.172 172 S CA 0.553 58.745 58.200 -0.014 0.000 1.127 172 S CB 0.809 63.992 63.200 -0.028 0.000 1.338 172 S HN 0.510 nan 8.310 nan 0.000 0.547 173 D N 3.761 124.159 120.400 -0.002 0.000 2.203 173 D HA -0.195 4.443 4.640 -0.003 0.000 0.199 173 D C 1.773 178.071 176.300 -0.003 0.000 0.997 173 D CA 1.644 55.645 54.000 0.001 0.000 0.863 173 D CB 0.250 41.051 40.800 0.003 0.000 0.928 173 D HN 0.269 nan 8.370 nan 0.000 0.458 174 K N -0.152 120.242 120.400 -0.010 0.000 2.005 174 K HA 0.002 4.320 4.320 -0.003 0.000 0.206 174 K C 2.531 179.120 176.600 -0.019 0.000 1.044 174 K CA 0.877 57.156 56.287 -0.014 0.000 0.942 174 K CB -1.106 31.382 32.500 -0.019 0.000 0.727 174 K HN 0.280 nan 8.250 nan 0.000 0.439 175 C N 1.357 120.638 119.300 -0.032 0.000 2.403 175 C HA -0.072 4.386 4.460 -0.003 0.000 0.282 175 C C 2.883 177.857 174.990 -0.027 0.000 1.297 175 C CA 0.456 59.446 59.018 -0.047 0.000 1.785 175 C CB -0.853 26.845 27.740 -0.071 0.000 1.963 175 C HN 0.175 nan 8.230 nan 0.000 0.507 176 V N 0.348 120.256 119.914 -0.010 0.000 2.379 176 V HA -0.156 3.963 4.120 -0.003 0.000 0.245 176 V C 2.604 178.704 176.094 0.010 0.000 1.044 176 V CA 1.714 64.018 62.300 0.007 0.000 1.036 176 V CB -0.565 31.267 31.823 0.015 0.000 0.664 176 V HN 0.486 nan 8.190 nan 0.000 0.453 177 R N -0.627 119.876 120.500 0.005 0.000 2.115 177 R HA -0.077 4.261 4.340 -0.003 0.000 0.226 177 R C 2.192 178.497 176.300 0.009 0.000 1.100 177 R CA 1.206 57.311 56.100 0.008 0.000 0.980 177 R CB -0.445 29.858 30.300 0.005 0.000 0.875 177 R HN 0.417 nan 8.270 nan 0.000 0.445 178 L N 1.360 122.584 121.223 0.002 0.000 1.943 178 L HA -0.193 4.145 4.340 -0.003 0.000 0.215 178 L C 1.943 178.825 176.870 0.020 0.000 1.074 178 L CA 1.839 56.682 54.840 0.005 0.000 0.759 178 L CB -0.715 41.339 42.059 -0.009 0.000 0.888 178 L HN 0.096 nan 8.230 nan 0.000 0.433 179 L N -0.234 121.002 121.223 0.021 0.000 2.129 179 L HA -0.253 4.086 4.340 -0.003 0.000 0.212 179 L C 2.706 179.604 176.870 0.047 0.000 1.087 179 L CA 1.217 56.086 54.840 0.048 0.000 0.757 179 L CB -1.228 40.859 42.059 0.046 0.000 0.896 179 L HN 0.528 nan 8.230 nan 0.000 0.434 180 A N 0.358 123.199 122.820 0.034 0.000 1.877 180 A HA -0.257 4.061 4.320 -0.003 0.000 0.216 180 A C 2.237 179.839 177.584 0.030 0.000 1.186 180 A CA 1.903 53.960 52.037 0.033 0.000 0.620 180 A CB -0.485 18.531 19.000 0.027 0.000 0.822 180 A HN 0.426 nan 8.150 nan 0.000 0.443 181 E N 0.725 120.940 120.200 0.025 0.000 2.058 181 E HA -0.103 4.245 4.350 -0.003 0.000 0.194 181 E C 1.875 178.491 176.600 0.026 0.000 0.997 181 E CA 1.887 58.301 56.400 0.022 0.000 0.801 181 E CB -0.694 29.017 29.700 0.018 0.000 0.746 181 E HN 0.451 nan 8.360 nan 0.000 0.450 182 A N -0.439 122.401 122.820 0.034 0.000 2.194 182 A HA 0.069 4.387 4.320 -0.003 0.000 0.220 182 A C 1.842 179.446 177.584 0.034 0.000 1.162 182 A CA 1.671 53.731 52.037 0.038 0.000 0.674 182 A CB -0.982 18.053 19.000 0.058 0.000 0.789 182 A HN 0.829 nan 8.150 nan 0.000 0.470 183 G N -2.900 105.921 108.800 0.034 0.000 2.135 183 G HA2 0.206 4.164 3.960 -0.003 0.000 0.183 183 G HA3 0.206 4.164 3.960 -0.003 0.000 0.183 183 G C 0.273 175.195 174.900 0.036 0.000 1.004 183 G CA 0.179 45.297 45.100 0.030 0.000 0.677 183 G HN 1.591 nan 8.290 nan 0.000 0.512 184 A N 0.062 122.911 122.820 0.047 0.000 2.462 184 A HA 0.501 4.820 4.320 -0.003 0.000 0.243 184 A C 0.451 178.068 177.584 0.056 0.000 1.076 184 A CA 0.726 52.796 52.037 0.054 0.000 0.773 184 A CB 0.325 19.366 19.000 0.069 0.000 1.010 184 A HN 0.693 nan 8.150 nan 0.000 0.493 185 D N 2.194 122.632 120.400 0.064 0.000 2.359 185 D HA 0.258 4.896 4.640 -0.003 0.000 0.250 185 D C 0.967 177.334 176.300 0.111 0.000 1.264 185 D CA -0.022 54.030 54.000 0.086 0.000 0.911 185 D CB -0.025 40.845 40.800 0.115 0.000 1.056 185 D HN 0.412 nan 8.370 nan 0.000 0.499 186 L N 2.475 123.748 121.223 0.084 0.000 2.127 186 L HA -0.103 4.236 4.340 -0.003 0.000 0.211 186 L C 1.083 178.013 176.870 0.100 0.000 1.089 186 L CA 0.930 55.820 54.840 0.083 0.000 0.757 186 L CB -0.156 41.937 42.059 0.056 0.000 0.899 186 L HN 0.386 nan 8.230 nan 0.000 0.434 187 D N -1.869 118.587 120.400 0.094 0.000 2.370 187 D HA -0.001 4.637 4.640 -0.003 0.000 0.230 187 D C 0.349 176.706 176.300 0.095 0.000 1.143 187 D CA 0.073 54.123 54.000 0.083 0.000 0.834 187 D CB -0.487 40.343 40.800 0.051 0.000 0.944 187 D HN 0.297 nan 8.370 nan 0.000 0.504 188 H N 1.280 120.381 119.070 0.052 0.000 2.886 188 H HA 0.131 4.687 4.556 -0.001 0.000 0.329 188 H C -0.030 175.325 175.328 0.044 0.000 1.044 188 H CA 0.195 56.273 56.048 0.051 0.000 1.456 188 H CB 0.388 30.192 29.762 0.070 0.000 1.464 188 H HN -0.178 nan 8.280 nan 0.000 0.573 189 R N 4.103 124.289 120.500 -0.524 0.000 2.338 189 R HA 0.182 4.520 4.340 -0.003 0.000 0.317 189 R C -0.337 175.706 176.300 -0.428 0.000 0.968 189 R CA -1.038 54.860 56.100 -0.337 0.000 0.849 189 R CB 0.864 31.034 30.300 -0.217 0.000 1.128 189 R HN 0.793 nan 8.270 nan 0.000 0.448 190 D N 3.382 123.689 120.400 -0.156 0.000 2.384 190 D HA -0.039 4.600 4.640 -0.003 0.000 0.244 190 D C 0.958 177.214 176.300 -0.074 0.000 1.251 190 D CA -0.348 53.629 54.000 -0.039 0.000 0.961 190 D CB 0.666 41.484 40.800 0.030 0.000 1.116 190 D HN 0.598 nan 8.370 nan 0.000 0.484 191 M N -1.749 117.832 119.600 -0.030 0.000 2.367 191 M HA 0.274 4.752 4.480 -0.003 0.000 0.256 191 M C 1.101 177.378 176.300 -0.039 0.000 1.091 191 M CA -0.155 55.121 55.300 -0.040 0.000 1.049 191 M CB 0.377 32.965 32.600 -0.022 0.000 1.406 191 M HN 0.063 nan 8.290 nan 0.000 0.498 192 R N 1.622 122.101 120.500 -0.035 0.000 2.346 192 R HA 0.205 4.543 4.340 -0.003 0.000 0.225 192 R C 0.657 176.925 176.300 -0.053 0.000 0.987 192 R CA 0.704 56.781 56.100 -0.037 0.000 1.106 192 R CB 0.113 30.396 30.300 -0.028 0.000 1.090 192 R HN 0.760 nan 8.270 nan 0.000 0.502 193 G N -2.125 106.631 108.800 -0.072 0.000 4.226 193 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.220 193 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.220 193 G C 0.592 175.410 174.900 -0.136 0.000 0.817 193 G CA -0.168 44.876 45.100 -0.094 0.000 0.879 193 G HN 0.292 nan 8.290 nan 0.000 0.669 194 G N -0.324 108.392 108.800 -0.141 0.000 2.157 194 G HA2 -0.139 3.820 3.960 -0.003 0.000 0.248 194 G HA3 -0.139 3.820 3.960 -0.003 0.000 0.248 194 G C 0.394 175.138 174.900 -0.259 0.000 0.979 194 G CA 0.376 45.372 45.100 -0.173 0.000 0.650 194 G HN 0.937 nan 8.290 nan 0.000 0.529 195 L N 1.507 122.565 121.223 -0.276 0.000 2.482 195 L HA 0.587 4.926 4.340 -0.003 0.000 0.273 195 L C 1.455 178.247 176.870 -0.130 0.000 1.228 195 L CA 1.268 55.898 54.840 -0.351 0.000 0.827 195 L CB 0.771 42.718 42.059 -0.187 0.000 1.099 195 L HN 0.611 nan 8.230 nan 0.000 0.494 196 T N -1.833 112.755 114.554 0.056 0.000 2.773 196 T HA 0.687 5.035 4.350 -0.003 0.000 0.278 196 T C 0.932 175.736 174.700 0.174 0.000 1.011 196 T CA -0.218 61.978 62.100 0.160 0.000 1.014 196 T CB 0.965 69.963 68.868 0.216 0.000 1.293 196 T HN 0.511 nan 8.240 nan 0.000 0.554 197 A N 0.218 123.127 122.820 0.149 0.000 1.873 197 A HA 0.000 4.319 4.320 -0.003 0.000 0.218 197 A C 2.267 179.915 177.584 0.108 0.000 1.193 197 A CA 2.087 54.195 52.037 0.118 0.000 0.629 197 A CB -1.475 17.584 19.000 0.099 0.000 0.826 197 A HN 0.735 nan 8.150 nan 0.000 0.447 198 L N -1.314 119.961 121.223 0.088 0.000 2.042 198 L HA -0.200 4.139 4.340 -0.003 0.000 0.210 198 L C 2.411 179.281 176.870 -0.001 0.000 1.076 198 L CA 2.100 56.950 54.840 0.015 0.000 0.749 198 L CB -0.934 41.092 42.059 -0.055 0.000 0.893 198 L HN 0.499 nan 8.230 nan 0.000 0.432 199 H N -1.611 117.466 119.070 0.012 0.000 2.422 199 H HA -0.138 4.415 4.556 -0.005 0.000 0.298 199 H C 2.127 177.458 175.328 0.004 0.000 1.098 199 H CA 1.509 57.555 56.048 -0.004 0.000 1.315 199 H CB -0.018 29.735 29.762 -0.015 0.000 1.382 199 H HN 0.198 nan 8.280 nan 0.000 0.523 200 M N -0.539 119.161 119.600 0.168 0.000 2.160 200 M HA 0.061 4.539 4.480 -0.003 0.000 0.264 200 M C 2.665 179.093 176.300 0.213 0.000 1.073 200 M CA 1.106 56.523 55.300 0.194 0.000 1.142 200 M CB -0.866 31.853 32.600 0.199 0.000 1.358 200 M HN 0.340 nan 8.290 nan 0.000 0.422 201 A N 0.619 123.522 122.820 0.138 0.000 1.986 201 A HA -0.041 4.277 4.320 -0.003 0.000 0.220 201 A C 2.392 180.021 177.584 0.075 0.000 1.171 201 A CA 2.200 54.299 52.037 0.104 0.000 0.640 201 A CB -0.760 18.277 19.000 0.062 0.000 0.811 201 A HN 0.500 nan 8.150 nan 0.000 0.451 202 A N -0.751 122.092 122.820 0.038 0.000 1.878 202 A HA 0.296 4.614 4.320 -0.003 0.000 0.213 202 A C 2.421 180.000 177.584 -0.009 0.000 1.192 202 A CA 1.539 53.577 52.037 0.001 0.000 0.619 202 A CB -1.379 17.595 19.000 -0.044 0.000 0.837 202 A HN 0.677 nan 8.150 nan 0.000 0.446 203 G N -1.001 107.779 108.800 -0.033 0.000 2.514 203 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.217 203 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.217 203 G C 1.231 176.010 174.900 -0.202 0.000 1.198 203 G CA 1.271 46.278 45.100 -0.155 0.000 0.780 203 G HN 0.542 nan 8.290 nan 0.000 0.565 204 Y N 0.460 120.766 120.300 0.010 0.000 2.553 204 Y HA 0.317 4.867 4.550 -0.001 0.000 0.303 204 Y C 0.974 176.880 175.900 0.010 0.000 1.194 204 Y CA -0.222 57.884 58.100 0.010 0.000 1.305 204 Y CB -0.298 38.168 38.460 0.010 0.000 1.045 204 Y HN -0.009 nan 8.280 nan 0.000 0.514 205 V N 1.274 121.248 119.914 0.099 0.000 5.406 205 V HA -0.293 3.825 4.120 -0.003 0.000 0.323 205 V C -0.516 175.626 176.094 0.080 0.000 0.668 205 V CA 0.367 62.707 62.300 0.066 0.000 1.227 205 V CB -1.153 30.701 31.823 0.052 0.000 1.455 205 V HN 0.416 nan 8.190 nan 0.000 0.456 206 R N 2.646 123.189 120.500 0.071 0.000 2.585 206 R HA 0.330 4.668 4.340 -0.003 0.000 0.278 206 R C -1.994 174.330 176.300 0.040 0.000 1.663 206 R CA -1.996 54.140 56.100 0.060 0.000 1.592 206 R CB 1.105 31.447 30.300 0.070 0.000 1.200 206 R HN 0.350 nan 8.270 nan 0.000 0.611 207 P HA -0.155 nan 4.420 nan 0.000 0.216 207 P C 1.065 178.378 177.300 0.020 0.000 1.153 207 P CA 1.225 64.340 63.100 0.024 0.000 0.858 207 P CB 0.508 32.222 31.700 0.024 0.000 0.789 208 E N -0.796 119.416 120.200 0.021 0.000 2.077 208 E HA -0.118 4.230 4.350 -0.003 0.000 0.193 208 E C 1.890 178.500 176.600 0.016 0.000 0.989 208 E CA 0.999 57.409 56.400 0.016 0.000 0.800 208 E CB -0.361 29.348 29.700 0.014 0.000 0.746 208 E HN 0.002 nan 8.360 nan 0.000 0.452 209 V N 0.415 120.341 119.914 0.020 0.000 2.270 209 V HA -0.240 3.878 4.120 -0.003 0.000 0.245 209 V C 2.345 178.451 176.094 0.020 0.000 1.043 209 V CA 1.337 63.650 62.300 0.022 0.000 1.014 209 V CB -0.542 31.299 31.823 0.029 0.000 0.645 209 V HN 0.144 nan 8.190 nan 0.000 0.447 210 V N 0.113 120.039 119.914 0.020 0.000 2.278 210 V HA -0.394 3.724 4.120 -0.003 0.000 0.251 210 V C 2.477 178.575 176.094 0.006 0.000 1.062 210 V CA 2.603 64.909 62.300 0.010 0.000 1.038 210 V CB -0.697 31.129 31.823 0.004 0.000 0.646 210 V HN 0.664 nan 8.190 nan 0.000 0.447 211 E N -0.072 120.133 120.200 0.009 0.000 2.038 211 E HA -0.254 4.094 4.350 -0.003 0.000 0.195 211 E C 2.272 178.877 176.600 0.008 0.000 1.000 211 E CA 1.576 57.981 56.400 0.008 0.000 0.803 211 E CB -0.370 29.336 29.700 0.010 0.000 0.750 211 E HN 0.572 nan 8.360 nan 0.000 0.448 212 A N 0.810 123.636 122.820 0.011 0.000 1.883 212 A HA -0.209 4.109 4.320 -0.003 0.000 0.217 212 A C 2.238 179.830 177.584 0.012 0.000 1.186 212 A CA 1.544 53.587 52.037 0.011 0.000 0.624 212 A CB -0.874 18.134 19.000 0.012 0.000 0.822 212 A HN 0.321 nan 8.150 nan 0.000 0.444 213 L N -0.712 120.519 121.223 0.014 0.000 1.989 213 L HA -0.213 4.125 4.340 -0.003 0.000 0.211 213 L C 2.594 179.470 176.870 0.009 0.000 1.071 213 L CA 1.533 56.383 54.840 0.016 0.000 0.749 213 L CB -0.757 41.313 42.059 0.019 0.000 0.890 213 L HN 0.266 nan 8.230 nan 0.000 0.431 214 V N -0.093 119.823 119.914 0.002 0.000 2.287 214 V HA -0.344 3.774 4.120 -0.003 0.000 0.248 214 V C 2.554 178.649 176.094 0.001 0.000 1.053 214 V CA 2.217 64.515 62.300 -0.003 0.000 1.027 214 V CB -0.529 31.289 31.823 -0.009 0.000 0.646 214 V HN 0.542 nan 8.190 nan 0.000 0.447 215 E N -0.136 120.066 120.200 0.004 0.000 2.077 215 E HA -0.219 4.130 4.350 -0.003 0.000 0.193 215 E C 2.158 178.763 176.600 0.007 0.000 0.989 215 E CA 1.352 57.756 56.400 0.005 0.000 0.800 215 E CB -0.139 29.565 29.700 0.006 0.000 0.746 215 E HN 0.582 nan 8.360 nan 0.000 0.452 216 L N -0.649 120.580 121.223 0.010 0.000 2.362 216 L HA -0.024 4.314 4.340 -0.003 0.000 0.219 216 L C 1.554 178.432 176.870 0.013 0.000 1.134 216 L CA 0.895 55.743 54.840 0.013 0.000 0.807 216 L CB 0.047 42.117 42.059 0.017 0.000 0.927 216 L HN 0.490 nan 8.230 nan 0.000 0.447 217 G N -1.112 107.694 108.800 0.010 0.000 2.159 217 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.170 217 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.170 217 G C 0.341 175.247 174.900 0.011 0.000 1.007 217 G CA -0.289 44.816 45.100 0.009 0.000 0.672 217 G HN 0.452 nan 8.290 nan 0.000 0.507 218 A N 0.113 122.941 122.820 0.013 0.000 2.555 218 A HA 0.423 4.742 4.320 -0.003 0.000 0.233 218 A C 0.493 178.080 177.584 0.005 0.000 1.060 218 A CA 0.877 52.924 52.037 0.017 0.000 0.759 218 A CB 0.272 19.285 19.000 0.021 0.000 0.995 218 A HN 0.460 nan 8.150 nan 0.000 0.506 219 D N 1.516 121.921 120.400 0.009 0.000 2.336 219 D HA 0.210 4.848 4.640 -0.003 0.000 0.249 219 D C 1.217 177.509 176.300 -0.013 0.000 1.213 219 D CA -0.134 53.865 54.000 -0.002 0.000 0.870 219 D CB 0.268 41.071 40.800 0.005 0.000 1.076 219 D HN 0.434 nan 8.370 nan 0.000 0.483 220 I N 0.501 121.051 120.570 -0.032 0.000 3.291 220 I HA 0.084 4.252 4.170 -0.003 0.000 0.279 220 I C 1.059 177.138 176.117 -0.063 0.000 1.294 220 I CA 0.502 61.768 61.300 -0.057 0.000 1.428 220 I CB 0.037 37.995 38.000 -0.070 0.000 1.070 220 I HN 0.183 nan 8.210 nan 0.000 0.478 221 E N 1.133 121.308 120.200 -0.043 0.000 2.489 221 E HA 0.138 4.487 4.350 -0.003 0.000 0.193 221 E C 0.394 176.990 176.600 -0.008 0.000 1.057 221 E CA -0.167 56.212 56.400 -0.036 0.000 0.866 221 E CB 0.495 30.175 29.700 -0.032 0.000 0.916 221 E HN 0.327 nan 8.360 nan 0.000 0.500 222 V N 2.610 122.531 119.914 0.012 0.000 2.740 222 V HA -0.043 4.075 4.120 -0.003 0.000 0.303 222 V C 0.418 176.579 176.094 0.112 0.000 1.054 222 V CA 0.621 62.952 62.300 0.052 0.000 1.106 222 V CB 0.814 32.677 31.823 0.067 0.000 0.957 222 V HN 0.112 nan 8.190 nan 0.000 0.486 223 E N 3.059 123.315 120.200 0.092 0.000 2.207 223 E HA 0.364 4.712 4.350 -0.003 0.000 0.270 223 E C -0.921 175.706 176.600 0.046 0.000 0.927 223 E CA -0.759 55.705 56.400 0.106 0.000 0.799 223 E CB 1.934 31.660 29.700 0.043 0.000 1.172 223 E HN 0.843 nan 8.360 nan 0.000 0.404 224 D N 1.143 121.548 120.400 0.007 0.000 2.451 224 D HA -0.009 4.629 4.640 -0.003 0.000 0.259 224 D C 0.568 176.812 176.300 -0.093 0.000 1.201 224 D CA -0.363 53.523 54.000 -0.189 0.000 1.028 224 D CB 0.943 41.513 40.800 -0.383 0.000 1.095 224 D HN 0.243 nan 8.370 nan 0.000 0.539 225 E N -0.843 119.294 120.200 -0.106 0.000 2.472 225 E HA -0.068 4.280 4.350 -0.003 0.000 0.200 225 E C 1.383 177.956 176.600 -0.044 0.000 1.046 225 E CA 0.608 56.968 56.400 -0.066 0.000 0.871 225 E CB -0.121 29.539 29.700 -0.067 0.000 0.806 225 E HN 0.364 nan 8.360 nan 0.000 0.533 226 R N -1.823 118.653 120.500 -0.040 0.000 2.334 226 R HA 0.224 4.563 4.340 -0.003 0.000 0.220 226 R C 1.278 177.574 176.300 -0.008 0.000 0.917 226 R CA 0.559 56.646 56.100 -0.021 0.000 1.073 226 R CB 0.499 30.789 30.300 -0.018 0.000 1.056 226 R HN 0.223 nan 8.270 nan 0.000 0.506 227 G N 0.847 109.644 108.800 -0.004 0.000 2.253 227 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.251 227 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.251 227 G C 0.205 175.122 174.900 0.028 0.000 0.998 227 G CA -0.238 44.867 45.100 0.008 0.000 0.621 227 G HN 0.185 nan 8.290 nan 0.000 0.524 228 L N 2.731 123.980 121.223 0.042 0.000 2.559 228 L HA 0.346 4.684 4.340 -0.003 0.000 0.274 228 L C 1.672 178.628 176.870 0.143 0.000 1.205 228 L CA 0.571 55.453 54.840 0.070 0.000 0.907 228 L CB 0.204 42.306 42.059 0.071 0.000 1.153 228 L HN 0.506 nan 8.230 nan 0.000 0.490 229 T N -0.094 114.493 114.554 0.056 0.000 2.788 229 T HA 0.393 4.742 4.350 -0.003 0.000 0.280 229 T C 1.279 175.874 174.700 -0.174 0.000 0.984 229 T CA -0.198 61.895 62.100 -0.012 0.000 0.972 229 T CB 1.499 70.331 68.868 -0.060 0.000 1.039 229 T HN 0.604 nan 8.240 nan 0.000 0.530 230 A N 0.520 123.062 122.820 -0.465 0.000 1.892 230 A HA -0.043 4.276 4.320 -0.003 0.000 0.218 230 A C 2.207 179.661 177.584 -0.216 0.000 1.188 230 A CA 1.940 53.665 52.037 -0.521 0.000 0.631 230 A CB -1.222 17.513 19.000 -0.440 0.000 0.822 230 A HN 0.868 nan 8.150 nan 0.000 0.447 231 L N 0.271 121.404 121.223 -0.150 0.000 1.989 231 L HA -0.190 4.148 4.340 -0.003 0.000 0.211 231 L C 2.188 179.026 176.870 -0.054 0.000 1.071 231 L CA 2.668 57.457 54.840 -0.085 0.000 0.749 231 L CB -1.025 40.986 42.059 -0.079 0.000 0.890 231 L HN 0.568 nan 8.230 nan 0.000 0.431 232 E N -0.661 119.511 120.200 -0.047 0.000 2.130 232 E HA -0.276 4.072 4.350 -0.003 0.000 0.196 232 E C 2.120 178.712 176.600 -0.014 0.000 0.998 232 E CA 1.487 57.877 56.400 -0.018 0.000 0.806 232 E CB -0.433 29.263 29.700 -0.007 0.000 0.738 232 E HN 0.453 nan 8.360 nan 0.000 0.459 233 L N 0.817 122.028 121.223 -0.020 0.000 2.093 233 L HA -0.043 4.295 4.340 -0.003 0.000 0.208 233 L C 2.155 179.011 176.870 -0.022 0.000 1.085 233 L CA 1.816 56.652 54.840 -0.006 0.000 0.755 233 L CB -0.628 41.447 42.059 0.028 0.000 0.904 233 L HN 0.029 nan 8.230 nan 0.000 0.435 234 A N -0.108 122.692 122.820 -0.034 0.000 1.858 234 A HA -0.237 4.081 4.320 -0.003 0.000 0.216 234 A C 2.421 179.993 177.584 -0.020 0.000 1.190 234 A CA 1.886 53.906 52.037 -0.028 0.000 0.617 234 A CB -0.586 18.398 19.000 -0.027 0.000 0.827 234 A HN 0.487 nan 8.150 nan 0.000 0.443 235 R N -0.601 119.891 120.500 -0.014 0.000 2.094 235 R HA -0.164 4.174 4.340 -0.003 0.000 0.239 235 R C 2.224 178.516 176.300 -0.013 0.000 1.137 235 R CA 1.628 57.723 56.100 -0.008 0.000 0.943 235 R CB -0.373 29.928 30.300 0.003 0.000 0.850 235 R HN 0.506 nan 8.270 nan 0.000 0.433 236 E N 0.596 120.789 120.200 -0.013 0.000 2.058 236 E HA -0.184 4.164 4.350 -0.003 0.000 0.194 236 E C 2.091 178.678 176.600 -0.023 0.000 0.997 236 E CA 1.246 57.637 56.400 -0.015 0.000 0.801 236 E CB -0.216 29.478 29.700 -0.011 0.000 0.746 236 E HN 0.391 nan 8.360 nan 0.000 0.450 237 I N 0.597 121.150 120.570 -0.027 0.000 2.226 237 I HA -0.264 3.905 4.170 -0.003 0.000 0.245 237 I C 2.474 178.570 176.117 -0.035 0.000 1.100 237 I CA 0.461 61.739 61.300 -0.035 0.000 1.374 237 I CB -0.231 37.743 38.000 -0.043 0.000 1.057 237 I HN 0.085 nan 8.210 nan 0.000 0.413 238 L N 1.190 122.393 121.223 -0.033 0.000 2.013 238 L HA -0.254 4.084 4.340 -0.003 0.000 0.212 238 L C 2.393 179.237 176.870 -0.043 0.000 1.073 238 L CA 1.963 56.780 54.840 -0.038 0.000 0.753 238 L CB -0.694 41.346 42.059 -0.032 0.000 0.890 238 L HN 0.080 nan 8.230 nan 0.000 0.432 239 K N -1.223 119.157 120.400 -0.034 0.000 2.089 239 K HA -0.204 4.114 4.320 -0.003 0.000 0.210 239 K C 1.841 178.419 176.600 -0.036 0.000 1.048 239 K CA 2.063 58.330 56.287 -0.033 0.000 0.926 239 K CB -0.486 32.000 32.500 -0.024 0.000 0.714 239 K HN 0.637 nan 8.250 nan 0.000 0.448 240 T N -1.419 113.114 114.554 -0.034 0.000 3.129 240 T HA 0.018 4.366 4.350 -0.003 0.000 0.251 240 T C 0.333 175.011 174.700 -0.038 0.000 1.117 240 T CA -0.082 61.998 62.100 -0.033 0.000 1.034 240 T CB -0.107 68.744 68.868 -0.028 0.000 0.968 240 T HN -0.086 nan 8.240 nan 0.000 0.526 241 T N 5.103 119.629 114.554 -0.047 0.000 2.729 241 T HA 0.380 4.729 4.350 -0.003 0.000 0.296 241 T C -2.677 171.981 174.700 -0.070 0.000 0.928 241 T CA -1.262 60.806 62.100 -0.055 0.000 1.045 241 T CB 0.959 69.790 68.868 -0.063 0.000 0.902 241 T HN 0.195 nan 8.240 nan 0.000 0.500 242 P HA -0.071 nan 4.420 nan 0.000 0.255 242 P C 0.839 178.077 177.300 -0.103 0.000 1.151 242 P CA 0.236 63.301 63.100 -0.059 0.000 0.767 242 P CB 0.539 32.219 31.700 -0.034 0.000 0.736 243 K N 2.857 123.193 120.400 -0.107 0.000 2.044 243 K HA -0.003 4.316 4.320 -0.003 0.000 0.204 243 K C 1.439 177.925 176.600 -0.190 0.000 1.049 243 K CA 1.172 57.360 56.287 -0.166 0.000 0.945 243 K CB -0.415 32.017 32.500 -0.113 0.000 0.724 243 K HN 0.425 nan 8.250 nan 0.000 0.440 244 G N 2.181 110.938 108.800 -0.072 0.000 3.939 244 G HA2 0.070 4.028 3.960 -0.003 0.000 0.268 244 G HA3 0.070 4.028 3.960 -0.003 0.000 0.268 244 G C -1.062 173.870 174.900 0.054 0.000 1.172 244 G CA -0.518 44.591 45.100 0.014 0.000 1.614 244 G HN 0.289 nan 8.290 nan 0.000 0.639 245 N N 0.988 119.719 118.700 0.051 0.000 2.448 245 N HA 0.275 5.013 4.740 -0.003 0.000 0.279 245 N C -2.079 173.571 175.510 0.234 0.000 1.025 245 N CA -1.700 51.405 53.050 0.092 0.000 0.898 245 N CB 3.097 41.599 38.487 0.025 0.000 1.303 245 N HN -0.133 nan 8.380 nan 0.000 0.495 246 P HA -0.047 nan 4.420 nan 0.000 0.226 246 P C 1.345 178.760 177.300 0.191 0.000 1.153 246 P CA 0.643 63.886 63.100 0.239 0.000 0.777 246 P CB 0.323 32.081 31.700 0.097 0.000 0.794 247 M N -0.702 118.979 119.600 0.135 0.000 2.287 247 M HA -0.017 4.461 4.480 -0.003 0.000 0.266 247 M C 1.179 177.539 176.300 0.101 0.000 1.079 247 M CA 1.570 56.928 55.300 0.096 0.000 1.146 247 M CB -0.544 32.091 32.600 0.060 0.000 1.374 247 M HN -0.048 nan 8.290 nan 0.000 0.435 248 Q N -1.554 118.300 119.800 0.091 0.000 2.280 248 Q HA 0.057 4.395 4.340 -0.003 0.000 0.201 248 Q C 1.303 177.344 176.000 0.068 0.000 0.890 248 Q CA 0.156 55.992 55.803 0.054 0.000 0.947 248 Q CB -0.524 28.217 28.738 0.005 0.000 1.081 248 Q HN 0.315 nan 8.270 nan 0.000 0.502 249 F N 1.783 121.736 119.950 0.006 0.000 2.451 249 F HA -0.004 4.522 4.527 -0.001 0.000 0.299 249 F C 1.957 177.762 175.800 0.007 0.000 1.101 249 F CA 1.031 59.034 58.000 0.006 0.000 1.436 249 F CB -0.068 38.935 39.000 0.005 0.000 1.074 249 F HN 0.185 nan 8.300 nan 0.000 0.553 250 G N -0.186 108.747 108.800 0.223 0.000 2.424 250 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.214 250 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.214 250 G C 1.828 176.788 174.900 0.100 0.000 1.202 250 G CA 0.328 45.515 45.100 0.145 0.000 0.793 250 G HN 0.238 nan 8.290 nan 0.000 0.534 251 R N 0.206 120.747 120.500 0.067 0.000 2.139 251 R HA -0.063 4.275 4.340 -0.003 0.000 0.243 251 R C 2.702 179.014 176.300 0.019 0.000 1.145 251 R CA 1.067 57.189 56.100 0.037 0.000 0.976 251 R CB -0.345 29.967 30.300 0.019 0.000 0.866 251 R HN 0.289 nan 8.270 nan 0.000 0.449 252 R N 0.524 121.025 120.500 0.003 0.000 2.103 252 R HA -0.149 4.189 4.340 -0.003 0.000 0.234 252 R C 2.330 178.637 176.300 0.011 0.000 1.132 252 R CA 1.632 57.707 56.100 -0.042 0.000 0.925 252 R CB -0.447 29.748 30.300 -0.174 0.000 0.842 252 R HN 0.151 nan 8.270 nan 0.000 0.430 253 I N 0.309 120.920 120.570 0.070 0.000 2.248 253 I HA -0.193 3.975 4.170 -0.003 0.000 0.248 253 I C 2.481 178.626 176.117 0.046 0.000 1.107 253 I CA 1.669 63.012 61.300 0.072 0.000 1.373 253 I CB -2.028 36.030 38.000 0.097 0.000 1.055 253 I HN 0.330 nan 8.210 nan 0.000 0.418 254 G N 1.557 110.384 108.800 0.044 0.000 2.545 254 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.217 254 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.217 254 G C 1.826 176.740 174.900 0.023 0.000 1.218 254 G CA 0.771 45.892 45.100 0.035 0.000 0.787 254 G HN 0.354 nan 8.290 nan 0.000 0.571 255 L N 0.437 121.667 121.223 0.013 0.000 2.079 255 L HA -0.113 4.225 4.340 -0.003 0.000 0.210 255 L C 2.923 179.796 176.870 0.005 0.000 1.081 255 L CA 1.545 56.386 54.840 0.003 0.000 0.752 255 L CB -0.427 41.626 42.059 -0.011 0.000 0.896 255 L HN 0.340 nan 8.230 nan 0.000 0.433 256 E N -0.145 120.061 120.200 0.009 0.000 2.058 256 E HA -0.279 4.069 4.350 -0.003 0.000 0.194 256 E C 2.180 178.792 176.600 0.019 0.000 0.997 256 E CA 1.253 57.661 56.400 0.013 0.000 0.801 256 E CB -0.100 29.610 29.700 0.017 0.000 0.746 256 E HN 0.358 nan 8.360 nan 0.000 0.450 257 K N 0.853 121.265 120.400 0.021 0.000 2.026 257 K HA -0.148 4.171 4.320 -0.003 0.000 0.208 257 K C 2.178 178.789 176.600 0.018 0.000 1.048 257 K CA 1.025 57.325 56.287 0.022 0.000 0.929 257 K CB -0.054 32.461 32.500 0.024 0.000 0.713 257 K HN -0.047 nan 8.250 nan 0.000 0.439 258 V N 1.902 121.825 119.914 0.015 0.000 2.231 258 V HA -0.336 3.782 4.120 -0.003 0.000 0.250 258 V C 2.275 178.372 176.094 0.005 0.000 1.058 258 V CA 2.195 64.499 62.300 0.007 0.000 1.022 258 V CB -0.405 31.419 31.823 0.002 0.000 0.640 258 V HN 0.339 nan 8.190 nan 0.000 0.445 259 I N 0.095 120.670 120.570 0.009 0.000 2.208 259 I HA -0.256 3.912 4.170 -0.003 0.000 0.245 259 I C 2.417 178.555 176.117 0.034 0.000 1.097 259 I CA 1.569 62.880 61.300 0.019 0.000 1.363 259 I CB -0.607 37.408 38.000 0.025 0.000 1.051 259 I HN 0.367 nan 8.210 nan 0.000 0.413 260 N N 0.616 119.335 118.700 0.033 0.000 2.069 260 N HA -0.150 4.589 4.740 -0.003 0.000 0.191 260 N C 1.958 177.489 175.510 0.036 0.000 1.031 260 N CA 1.362 54.436 53.050 0.040 0.000 0.852 260 N CB -0.547 37.959 38.487 0.031 0.000 1.018 260 N HN 0.152 nan 8.380 nan 0.000 0.423 261 V N 1.957 121.884 119.914 0.022 0.000 2.214 261 V HA -0.225 3.893 4.120 -0.003 0.000 0.245 261 V C 2.520 178.616 176.094 0.004 0.000 1.047 261 V CA 1.485 63.793 62.300 0.013 0.000 0.998 261 V CB -0.724 31.103 31.823 0.007 0.000 0.633 261 V HN 0.224 nan 8.190 nan 0.000 0.446 262 L N -0.472 120.747 121.223 -0.008 0.000 2.042 262 L HA -0.251 4.088 4.340 -0.003 0.000 0.210 262 L C 2.567 179.411 176.870 -0.044 0.000 1.076 262 L CA 1.858 56.677 54.840 -0.034 0.000 0.749 262 L CB -0.651 41.377 42.059 -0.051 0.000 0.893 262 L HN 0.406 nan 8.230 nan 0.000 0.432 263 E N -0.140 120.063 120.200 0.004 0.000 2.110 263 E HA -0.168 4.181 4.350 -0.003 0.000 0.193 263 E C 2.127 178.764 176.600 0.061 0.000 0.988 263 E CA 0.876 57.302 56.400 0.042 0.000 0.804 263 E CB -0.291 29.574 29.700 0.276 0.000 0.745 263 E HN 0.550 nan 8.360 nan 0.000 0.458 264 G N 0.378 109.219 108.800 0.068 0.000 2.615 264 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.213 264 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.213 264 G C 1.363 176.270 174.900 0.010 0.000 1.135 264 G CA 0.388 45.522 45.100 0.057 0.000 0.772 264 G HN 0.098 nan 8.290 nan 0.000 0.542 265 Q N -0.712 119.065 119.800 -0.038 0.000 2.390 265 Q HA 0.165 4.503 4.340 -0.003 0.000 0.216 265 Q C 2.632 178.561 176.000 -0.118 0.000 0.916 265 Q CA 0.344 56.109 55.803 -0.063 0.000 0.911 265 Q CB -0.377 28.320 28.738 -0.067 0.000 1.035 265 Q HN 0.373 nan 8.270 nan 0.000 0.541 266 V N 0.231 120.002 119.914 -0.239 0.000 2.300 266 V HA -0.016 4.102 4.120 -0.003 0.000 0.241 266 V C 0.622 176.511 176.094 -0.341 0.000 1.034 266 V CA 0.958 63.021 62.300 -0.396 0.000 1.021 266 V CB -0.115 31.304 31.823 -0.673 0.000 0.662 266 V HN 0.024 nan 8.190 nan 0.000 0.458 267 F N 0.000 119.946 119.950 -0.006 0.000 2.286 267 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 267 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 267 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 267 F HN 0.000 nan 8.300 nan 0.000 0.574