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 1q33_1_A DATA FIRST_RESID 59 DATA SEQUENCE ENSHNKARTS PYPGSKVERS QVPNEKVGWL VEWQDYKPVE YTAVSVLAGP DATA SEQUENCE RWADPQISES NFSPKFNEKD GHVERKSKNG LYEIENGRPR NPAGRTGLVG DATA SEQUENCE RGLLGRWGPN HAADPIITRW KRDSSGNKIX HPVSGKHILQ FVAIKRKDCG DATA SEQUENCE EWAIPGGXVD PGEKISATLK REFGEEALNS LQKTSAEKRE IEEKLHKLFS DATA SEQUENCE QDHLVIYKGY VDDPRNTDNA WXETEAVNYH DETGEIXDNL XLEAGDDAGK DATA SEQUENCE VKWVDINDKL KLYASHSQFI KLVAEKRDAH WSEDSEADCH AL 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 59 E HA 0.000 nan 4.350 nan 0.000 0.291 59 E C 0.000 176.581 176.600 -0.032 0.000 1.382 59 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 59 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 60 N N 0.871 119.553 118.700 -0.030 0.000 2.568 60 N HA -0.117 4.622 4.740 -0.001 0.000 0.285 60 N C -0.798 174.695 175.510 -0.027 0.000 1.602 60 N CA 1.183 54.221 53.050 -0.020 0.000 1.043 60 N CB -0.364 38.118 38.487 -0.009 0.000 0.920 60 N HN 0.560 nan 8.380 nan 0.000 0.467 61 S N 1.321 117.008 115.700 -0.022 0.000 2.645 61 S HA 0.209 4.678 4.470 -0.001 0.000 0.266 61 S C 0.472 175.123 174.600 0.085 0.000 1.258 61 S CA -0.868 57.315 58.200 -0.028 0.000 0.990 61 S CB 0.536 63.733 63.200 -0.005 0.000 0.967 61 S HN 0.583 nan 8.310 nan 0.000 0.556 62 H N 0.618 119.685 119.070 -0.005 0.000 2.815 62 H HA 0.299 4.854 4.556 -0.001 0.000 0.350 62 H C 0.078 175.426 175.328 0.034 0.000 1.080 62 H CA -0.707 55.377 56.048 0.059 0.000 1.433 62 H CB 0.394 30.255 29.762 0.165 0.000 1.432 62 H HN 0.444 nan 8.280 nan 0.000 0.592 63 N N 2.169 120.945 118.700 0.127 0.000 2.557 63 N HA -0.036 4.703 4.740 -0.001 0.000 0.217 63 N C 1.309 176.810 175.510 -0.015 0.000 1.062 63 N CA 0.075 53.146 53.050 0.036 0.000 0.863 63 N CB 0.221 38.722 38.487 0.023 0.000 1.390 63 N HN 0.565 nan 8.380 nan 0.000 0.445 64 K N 1.434 121.823 120.400 -0.019 0.000 2.147 64 K HA 0.099 4.418 4.320 -0.001 0.000 0.205 64 K C 1.708 178.268 176.600 -0.065 0.000 1.049 64 K CA 1.076 57.334 56.287 -0.050 0.000 0.936 64 K CB -0.022 32.437 32.500 -0.068 0.000 0.722 64 K HN 0.074 nan 8.250 nan 0.000 0.446 65 A N 1.201 123.966 122.820 -0.091 0.000 2.248 65 A HA -0.082 4.237 4.320 -0.001 0.000 0.210 65 A C 1.368 178.864 177.584 -0.147 0.000 1.174 65 A CA 0.881 52.835 52.037 -0.138 0.000 0.750 65 A CB -0.137 18.697 19.000 -0.276 0.000 0.780 65 A HN 0.195 nan 8.150 nan 0.000 0.478 66 R N -0.023 120.409 120.500 -0.114 0.000 2.629 66 R HA 0.113 4.452 4.340 -0.001 0.000 0.386 66 R C -0.252 176.046 176.300 -0.004 0.000 1.071 66 R CA 0.463 56.536 56.100 -0.044 0.000 1.104 66 R CB 0.514 30.791 30.300 -0.039 0.000 1.370 66 R HN 0.515 nan 8.270 nan 0.000 0.574 67 T N -1.974 112.572 114.554 -0.014 0.000 2.918 67 T HA 0.553 4.902 4.350 -0.001 0.000 0.283 67 T C 0.303 175.005 174.700 0.003 0.000 1.001 67 T CA -0.516 61.577 62.100 -0.011 0.000 1.041 67 T CB 2.187 71.035 68.868 -0.033 0.000 1.028 67 T HN -0.173 nan 8.240 nan 0.000 0.511 68 S N 2.075 117.777 115.700 0.004 0.000 2.568 68 S HA 0.720 5.189 4.470 -0.001 0.000 0.293 68 S C -2.339 172.256 174.600 -0.008 0.000 1.089 68 S CA -1.019 57.187 58.200 0.011 0.000 0.945 68 S CB 1.499 64.712 63.200 0.022 0.000 1.077 68 S HN 0.886 nan 8.310 nan 0.000 0.485 69 P HA 0.265 nan 4.420 nan 0.000 0.278 69 P C -1.091 176.213 177.300 0.005 0.000 1.266 69 P CA -0.498 62.602 63.100 0.000 0.000 0.807 69 P CB 0.396 32.086 31.700 -0.016 0.000 1.094 70 Y N 1.428 121.689 120.300 -0.064 0.000 2.610 70 Y HA 0.116 4.665 4.550 -0.002 0.000 0.332 70 Y C -1.883 174.012 175.900 -0.008 0.000 1.201 70 Y CA -1.227 56.859 58.100 -0.024 0.000 1.465 70 Y CB -0.472 37.967 38.460 -0.035 0.000 1.283 70 Y HN 0.297 nan 8.280 nan 0.000 0.563 71 P HA -0.006 nan 4.420 nan 0.000 0.263 71 P C 0.353 177.657 177.300 0.007 0.000 1.168 71 P CA 2.210 65.154 63.100 -0.259 0.000 0.759 71 P CB 0.283 31.762 31.700 -0.369 0.000 0.782 72 G N 1.627 110.441 108.800 0.024 0.000 2.166 72 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.260 72 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.260 72 G C 0.248 175.212 174.900 0.106 0.000 0.986 72 G CA 0.512 45.660 45.100 0.080 0.000 0.683 72 G HN 0.902 nan 8.290 nan 0.000 0.527 73 S N -2.284 113.459 115.700 0.072 0.000 2.720 73 S HA 0.772 5.241 4.470 -0.001 0.000 0.287 73 S C 0.183 174.759 174.600 -0.040 0.000 1.168 73 S CA -0.221 57.979 58.200 0.001 0.000 0.832 73 S CB 1.605 64.722 63.200 -0.139 0.000 1.166 73 S HN 0.146 nan 8.310 nan 0.000 0.493 74 K N 0.419 120.771 120.400 -0.081 0.000 2.414 74 K HA 0.365 4.684 4.320 -0.001 0.000 0.204 74 K C -0.656 175.888 176.600 -0.093 0.000 1.026 74 K CA -0.110 56.140 56.287 -0.063 0.000 1.108 74 K CB 0.856 33.331 32.500 -0.042 0.000 0.855 74 K HN 0.407 nan 8.250 nan 0.000 0.517 75 V N 2.906 122.714 119.914 -0.177 0.000 2.585 75 V HA -0.011 4.108 4.120 -0.001 0.000 0.296 75 V C 0.427 176.473 176.094 -0.080 0.000 1.035 75 V CA 0.233 62.409 62.300 -0.207 0.000 1.084 75 V CB 0.707 32.228 31.823 -0.503 0.000 0.953 75 V HN 0.175 nan 8.190 nan 0.000 0.483 76 E N 4.963 125.135 120.200 -0.047 0.000 2.175 76 E HA 0.394 4.743 4.350 -0.001 0.000 0.278 76 E C -0.198 176.413 176.600 0.018 0.000 0.969 76 E CA -0.568 55.830 56.400 -0.003 0.000 0.796 76 E CB 1.643 31.342 29.700 -0.002 0.000 1.104 76 E HN 0.533 nan 8.360 nan 0.000 0.395 77 R N 0.652 121.182 120.500 0.051 0.000 2.582 77 R HA 0.180 4.519 4.340 -0.001 0.000 0.271 77 R C 0.595 176.936 176.300 0.069 0.000 1.078 77 R CA -0.290 55.854 56.100 0.073 0.000 1.127 77 R CB 0.486 30.849 30.300 0.105 0.000 1.038 77 R HN 0.508 nan 8.270 nan 0.000 0.500 78 S N 1.117 116.861 115.700 0.073 0.000 2.576 78 S HA 0.001 4.470 4.470 -0.001 0.000 0.276 78 S C 0.006 174.700 174.600 0.158 0.000 1.339 78 S CA -0.862 57.391 58.200 0.088 0.000 1.039 78 S CB 1.344 64.567 63.200 0.038 0.000 0.902 78 S HN 0.506 nan 8.310 nan 0.000 0.516 79 Q N 1.295 121.198 119.800 0.172 0.000 2.313 79 Q HA 0.378 4.717 4.340 -0.001 0.000 0.266 79 Q C -1.269 174.917 176.000 0.310 0.000 0.989 79 Q CA -0.035 55.880 55.803 0.187 0.000 0.890 79 Q CB 0.657 29.480 28.738 0.141 0.000 1.200 79 Q HN 0.613 nan 8.270 nan 0.000 0.396 80 V N 8.039 128.090 119.914 0.229 0.000 2.349 80 V HA 0.389 4.509 4.120 -0.001 0.000 0.284 80 V C -2.191 173.924 176.094 0.034 0.000 1.014 80 V CA -1.835 60.606 62.300 0.235 0.000 0.826 80 V CB 1.418 33.359 31.823 0.197 0.000 1.009 80 V HN 0.854 nan 8.190 nan 0.000 0.431 81 P HA 0.178 nan 4.420 nan 0.000 0.268 81 P C 0.672 177.887 177.300 -0.142 0.000 1.205 81 P CA -0.044 62.971 63.100 -0.141 0.000 0.771 81 P CB 0.625 32.173 31.700 -0.255 0.000 0.858 82 N N 2.264 120.905 118.700 -0.098 0.000 2.137 82 N HA -0.187 4.552 4.740 -0.001 0.000 0.190 82 N C 1.321 176.754 175.510 -0.128 0.000 1.017 82 N CA 1.200 54.197 53.050 -0.089 0.000 0.859 82 N CB -0.366 38.084 38.487 -0.063 0.000 1.002 82 N HN 0.594 nan 8.380 nan 0.000 0.428 83 E N 0.605 120.712 120.200 -0.154 0.000 2.472 83 E HA -0.108 4.241 4.350 -0.001 0.000 0.200 83 E C 0.401 176.868 176.600 -0.221 0.000 1.046 83 E CA 0.888 57.187 56.400 -0.169 0.000 0.871 83 E CB -0.126 29.475 29.700 -0.164 0.000 0.806 83 E HN 0.348 nan 8.360 nan 0.000 0.533 84 K N 0.631 120.861 120.400 -0.283 0.000 2.438 84 K HA 0.215 4.534 4.320 -0.001 0.000 0.205 84 K C 1.408 177.851 176.600 -0.263 0.000 1.033 84 K CA -0.094 55.990 56.287 -0.338 0.000 1.089 84 K CB 1.121 33.200 32.500 -0.701 0.000 0.857 84 K HN -0.114 nan 8.250 nan 0.000 0.522 85 V N 1.238 121.014 119.914 -0.229 0.000 2.307 85 V HA -0.106 4.013 4.120 -0.001 0.000 0.245 85 V C 1.374 177.227 176.094 -0.402 0.000 1.045 85 V CA 1.507 63.651 62.300 -0.261 0.000 1.024 85 V CB -0.447 31.274 31.823 -0.171 0.000 0.651 85 V HN 0.411 nan 8.190 nan 0.000 0.449 86 G N -1.785 106.841 108.800 -0.290 0.000 2.340 86 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.245 86 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.245 86 G C 0.254 175.026 174.900 -0.214 0.000 1.294 86 G CA -0.290 44.659 45.100 -0.252 0.000 0.896 86 G HN 0.489 nan 8.290 nan 0.000 0.522 87 W N 1.738 122.999 121.300 -0.065 0.000 2.392 87 W HA -0.061 4.598 4.660 -0.002 0.000 0.279 87 W C 2.275 178.785 176.519 -0.016 0.000 1.225 87 W CA -0.251 57.074 57.345 -0.034 0.000 1.233 87 W CB -0.073 29.370 29.460 -0.028 0.000 1.122 87 W HN 0.508 nan 8.180 nan 0.000 0.561 88 L N 0.340 121.666 121.223 0.172 0.000 2.191 88 L HA -0.035 4.304 4.340 -0.001 0.000 0.212 88 L C 0.921 177.835 176.870 0.072 0.000 1.103 88 L CA 1.200 56.102 54.840 0.103 0.000 0.769 88 L CB -0.868 41.222 42.059 0.052 0.000 0.908 88 L HN -0.332 nan 8.230 nan 0.000 0.438 89 V N 1.579 121.516 119.914 0.038 0.000 2.521 89 V HA -0.002 4.117 4.120 -0.001 0.000 0.286 89 V C 0.692 176.833 176.094 0.078 0.000 1.034 89 V CA -0.411 61.898 62.300 0.014 0.000 1.045 89 V CB 0.407 32.195 31.823 -0.059 0.000 0.974 89 V HN 0.289 nan 8.190 nan 0.000 0.480 90 E N 4.477 124.726 120.200 0.082 0.000 2.324 90 E HA 0.046 4.396 4.350 -0.001 0.000 0.271 90 E C -1.102 175.635 176.600 0.227 0.000 1.028 90 E CA -0.350 56.134 56.400 0.141 0.000 0.890 90 E CB 0.515 30.277 29.700 0.103 0.000 1.004 90 E HN 0.666 nan 8.360 nan 0.000 0.431 91 W N 6.452 127.777 121.300 0.041 0.000 1.982 91 W HA 0.165 4.824 4.660 -0.001 0.000 0.299 91 W C -0.080 176.508 176.519 0.115 0.000 1.011 91 W CA -0.532 56.843 57.345 0.050 0.000 1.324 91 W CB 0.266 29.720 29.460 -0.011 0.000 1.372 91 W HN 0.630 nan 8.180 nan 0.000 0.323 92 Q N 0.543 120.526 119.800 0.305 0.000 2.135 92 Q HA -0.135 4.204 4.340 -0.001 0.000 0.204 92 Q C 0.800 176.839 176.000 0.064 0.000 0.981 92 Q CA 1.698 57.595 55.803 0.157 0.000 0.856 92 Q CB 0.093 28.912 28.738 0.134 0.000 0.902 92 Q HN 0.440 nan 8.270 nan 0.000 0.425 93 D N -0.444 120.005 120.400 0.081 0.000 2.349 93 D HA -0.062 4.577 4.640 -0.001 0.000 0.224 93 D C 0.081 176.162 176.300 -0.364 0.000 1.029 93 D CA -0.062 53.916 54.000 -0.038 0.000 0.879 93 D CB -0.380 40.511 40.800 0.153 0.000 0.906 93 D HN 0.156 nan 8.370 nan 0.000 0.528 94 Y N 3.240 122.942 120.300 -0.996 0.000 2.729 94 Y HA -0.062 4.487 4.550 -0.001 0.000 0.331 94 Y C 0.542 176.103 175.900 -0.564 0.000 1.208 94 Y CA -0.485 56.821 58.100 -1.323 0.000 1.521 94 Y CB 0.117 37.894 38.460 -1.137 0.000 1.233 94 Y HN -0.137 nan 8.280 nan 0.000 0.539 95 K N 8.199 128.166 120.400 -0.722 0.000 2.753 95 K HA 0.402 4.721 4.320 -0.001 0.000 0.185 95 K C -3.223 173.050 176.600 -0.546 0.000 1.071 95 K CA -1.672 54.299 56.287 -0.526 0.000 0.999 95 K CB 0.988 33.335 32.500 -0.255 0.000 1.244 95 K HN 0.319 nan 8.250 nan 0.000 0.594 96 P HA -0.020 nan 4.420 nan 0.000 0.272 96 P C 0.472 177.652 177.300 -0.199 0.000 1.223 96 P CA -0.421 62.404 63.100 -0.459 0.000 0.784 96 P CB 1.099 32.519 31.700 -0.468 0.000 0.923 97 V N -0.793 119.071 119.914 -0.083 0.000 2.775 97 V HA 0.306 4.425 4.120 -0.001 0.000 0.299 97 V C 0.292 176.391 176.094 0.007 0.000 1.062 97 V CA -0.552 61.730 62.300 -0.031 0.000 1.063 97 V CB 0.534 32.353 31.823 -0.006 0.000 0.994 97 V HN 0.629 nan 8.190 nan 0.000 0.483 98 E N 2.835 123.051 120.200 0.027 0.000 2.197 98 E HA 0.464 4.813 4.350 -0.001 0.000 0.281 98 E C -1.895 174.779 176.600 0.123 0.000 0.995 98 E CA -0.715 55.720 56.400 0.058 0.000 0.808 98 E CB 1.383 31.109 29.700 0.044 0.000 1.093 98 E HN 0.845 nan 8.360 nan 0.000 0.394 99 Y N 2.251 122.504 120.300 -0.078 0.000 2.376 99 Y HA 0.272 4.821 4.550 -0.002 0.000 0.321 99 Y C -1.736 174.055 175.900 -0.182 0.000 1.189 99 Y CA -0.500 57.522 58.100 -0.131 0.000 1.069 99 Y CB 1.797 40.141 38.460 -0.193 0.000 1.292 99 Y HN 0.405 nan 8.280 nan 0.000 0.430 100 T N 5.428 119.466 114.554 -0.861 0.000 2.879 100 T HA 0.762 5.112 4.350 -0.001 0.000 0.290 100 T C -0.457 173.665 174.700 -0.964 0.000 0.993 100 T CA -0.289 61.321 62.100 -0.817 0.000 0.975 100 T CB 1.309 69.928 68.868 -0.414 0.000 0.981 100 T HN 0.885 nan 8.240 nan 0.000 0.439 101 A N 2.608 124.921 122.820 -0.846 0.000 2.520 101 A HA 0.336 4.655 4.320 -0.001 0.000 0.235 101 A C 1.694 179.165 177.584 -0.188 0.000 1.065 101 A CA -0.273 51.526 52.037 -0.396 0.000 0.764 101 A CB -0.008 18.947 19.000 -0.075 0.000 1.002 101 A HN 0.783 nan 8.150 nan 0.000 0.502 102 V N 2.615 122.494 119.914 -0.058 0.000 2.324 102 V HA -0.292 3.827 4.120 -0.001 0.000 0.250 102 V C 2.815 178.884 176.094 -0.042 0.000 1.060 102 V CA 2.870 65.149 62.300 -0.036 0.000 1.042 102 V CB -1.007 30.826 31.823 0.017 0.000 0.650 102 V HN 1.146 nan 8.190 nan 0.000 0.450 103 S N -0.475 115.230 115.700 0.008 0.000 2.400 103 S HA -0.166 4.304 4.470 -0.001 0.000 0.232 103 S C 1.860 176.413 174.600 -0.078 0.000 1.025 103 S CA 1.669 59.892 58.200 0.038 0.000 0.993 103 S CB -0.525 62.781 63.200 0.177 0.000 0.808 103 S HN 0.363 nan 8.310 nan 0.000 0.478 104 V N 1.725 121.570 119.914 -0.115 0.000 2.535 104 V HA 0.082 4.201 4.120 -0.001 0.000 0.246 104 V C 2.390 178.313 176.094 -0.285 0.000 1.045 104 V CA 1.150 63.285 62.300 -0.275 0.000 1.058 104 V CB -0.703 30.992 31.823 -0.213 0.000 0.689 104 V HN 0.442 nan 8.190 nan 0.000 0.461 105 L N 0.388 121.489 121.223 -0.204 0.000 2.275 105 L HA -0.073 4.266 4.340 -0.001 0.000 0.215 105 L C 2.555 179.337 176.870 -0.147 0.000 1.119 105 L CA 1.122 55.865 54.840 -0.160 0.000 0.790 105 L CB -0.640 41.347 42.059 -0.121 0.000 0.919 105 L HN 0.364 nan 8.230 nan 0.000 0.443 106 A N -0.034 122.692 122.820 -0.156 0.000 2.121 106 A HA 0.093 4.413 4.320 -0.001 0.000 0.218 106 A C 1.710 179.186 177.584 -0.181 0.000 1.154 106 A CA 0.932 52.887 52.037 -0.136 0.000 0.679 106 A CB -0.604 18.331 19.000 -0.108 0.000 0.795 106 A HN 0.522 nan 8.150 nan 0.000 0.458 107 G N -0.201 108.442 108.800 -0.262 0.000 2.248 107 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.263 107 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.263 107 G C -1.310 173.377 174.900 -0.354 0.000 1.082 107 G CA -0.077 44.847 45.100 -0.295 0.000 0.863 107 G HN 0.640 nan 8.290 nan 0.000 0.495 108 P HA 0.224 nan 4.420 nan 0.000 0.273 108 P C 1.163 178.133 177.300 -0.549 0.000 1.250 108 P CA -0.457 62.317 63.100 -0.543 0.000 0.793 108 P CB 0.649 31.877 31.700 -0.786 0.000 1.011 109 R N 0.209 120.531 120.500 -0.298 0.000 2.170 109 R HA -0.101 4.239 4.340 -0.001 0.000 0.242 109 R C 1.914 178.163 176.300 -0.085 0.000 1.145 109 R CA 1.906 57.923 56.100 -0.138 0.000 0.984 109 R CB -0.372 29.927 30.300 -0.002 0.000 0.869 109 R HN 0.702 nan 8.270 nan 0.000 0.455 110 W N -0.538 120.739 121.300 -0.038 0.000 3.256 110 W HA 0.457 5.115 4.660 -0.002 0.000 0.269 110 W C -0.137 176.353 176.519 -0.049 0.000 1.310 110 W CA -0.404 56.921 57.345 -0.033 0.000 1.673 110 W CB -0.069 29.374 29.460 -0.028 0.000 1.115 110 W HN -0.114 nan 8.180 nan 0.000 0.686 111 A N 1.484 124.066 122.820 -0.398 0.000 2.355 111 A HA 0.468 4.787 4.320 -0.001 0.000 0.324 111 A C -0.466 176.951 177.584 -0.279 0.000 1.117 111 A CA -0.531 51.282 52.037 -0.373 0.000 0.785 111 A CB 1.307 19.882 19.000 -0.708 0.000 1.254 111 A HN -0.070 nan 8.150 nan 0.000 0.453 112 D N 1.032 121.300 120.400 -0.219 0.000 2.383 112 D HA 0.467 5.106 4.640 -0.001 0.000 0.248 112 D C -2.223 173.865 176.300 -0.353 0.000 1.170 112 D CA -0.812 53.021 54.000 -0.278 0.000 0.977 112 D CB 0.489 41.275 40.800 -0.023 0.000 1.120 112 D HN 0.240 nan 8.370 nan 0.000 0.481 113 P HA 0.179 nan 4.420 nan 0.000 0.279 113 P C -0.455 176.846 177.300 0.001 0.000 1.276 113 P CA -0.416 62.463 63.100 -0.369 0.000 0.801 113 P CB 0.664 32.061 31.700 -0.505 0.000 1.127 114 Q N 0.072 119.962 119.800 0.150 0.000 2.417 114 Q HA 0.110 4.449 4.340 -0.001 0.000 0.241 114 Q C 1.283 177.507 176.000 0.374 0.000 1.008 114 Q CA -0.421 55.615 55.803 0.388 0.000 0.901 114 Q CB 0.308 29.179 28.738 0.222 0.000 1.259 114 Q HN 0.308 nan 8.270 nan 0.000 0.489 115 I N 1.018 121.708 120.570 0.199 0.000 2.335 115 I HA -0.271 3.898 4.170 -0.001 0.000 0.251 115 I C 2.232 178.387 176.117 0.062 0.000 1.129 115 I CA 1.646 62.941 61.300 -0.008 0.000 1.402 115 I CB -1.410 36.360 38.000 -0.383 0.000 1.069 115 I HN 0.680 nan 8.210 nan 0.000 0.424 116 S N 0.301 116.039 115.700 0.064 0.000 2.447 116 S HA -0.154 4.315 4.470 -0.001 0.000 0.233 116 S C 1.026 175.670 174.600 0.073 0.000 1.006 116 S CA 0.076 58.304 58.200 0.046 0.000 0.957 116 S CB -0.551 62.670 63.200 0.036 0.000 0.773 116 S HN 0.408 nan 8.310 nan 0.000 0.507 117 E N 3.032 123.305 120.200 0.122 0.000 2.868 117 E HA -0.022 4.327 4.350 -0.001 0.000 0.246 117 E C 1.243 177.911 176.600 0.113 0.000 0.962 117 E CA 0.538 57.006 56.400 0.114 0.000 0.955 117 E CB 0.294 30.074 29.700 0.134 0.000 0.903 117 E HN 0.437 nan 8.360 nan 0.000 0.524 118 S N 4.485 120.222 115.700 0.063 0.000 2.368 118 S HA -0.293 4.176 4.470 -0.001 0.000 0.226 118 S C 1.235 175.868 174.600 0.054 0.000 1.044 118 S CA 1.617 59.843 58.200 0.044 0.000 1.062 118 S CB -0.331 62.884 63.200 0.025 0.000 0.931 118 S HN 0.683 nan 8.310 nan 0.000 0.440 119 N N 0.820 119.562 118.700 0.070 0.000 2.461 119 N HA 0.129 4.868 4.740 -0.001 0.000 0.188 119 N C -0.398 175.198 175.510 0.144 0.000 1.134 119 N CA 0.143 53.237 53.050 0.074 0.000 0.878 119 N CB -0.246 38.274 38.487 0.054 0.000 0.972 119 N HN 0.479 nan 8.380 nan 0.000 0.456 120 F N 2.083 122.016 119.950 -0.030 0.000 2.390 120 F HA 0.228 4.754 4.527 -0.001 0.000 0.361 120 F C -0.089 175.670 175.800 -0.069 0.000 1.124 120 F CA -1.326 56.651 58.000 -0.040 0.000 1.149 120 F CB 0.545 39.533 39.000 -0.020 0.000 1.160 120 F HN -0.298 nan 8.300 nan 0.000 0.501 121 S N 7.969 123.504 115.700 -0.275 0.000 2.130 121 S HA 0.272 4.741 4.470 -0.001 0.000 0.165 121 S C -2.584 171.688 174.600 -0.546 0.000 1.677 121 S CA -0.961 56.989 58.200 -0.415 0.000 1.227 121 S CB 0.199 63.286 63.200 -0.188 0.000 1.115 121 S HN 0.486 nan 8.310 nan 0.000 0.452 122 P HA 0.135 nan 4.420 nan 0.000 0.268 122 P C -0.871 176.002 177.300 -0.712 0.000 1.205 122 P CA -0.242 62.314 63.100 -0.908 0.000 0.771 122 P CB 0.671 31.500 31.700 -1.452 0.000 0.858 123 K N 3.367 123.491 120.400 -0.459 0.000 2.291 123 K HA 0.284 4.603 4.320 -0.001 0.000 0.242 123 K C 0.053 176.540 176.600 -0.188 0.000 1.098 123 K CA -0.397 55.732 56.287 -0.263 0.000 1.036 123 K CB -0.071 32.354 32.500 -0.125 0.000 1.655 123 K HN 0.386 nan 8.250 nan 0.000 0.432 124 F N 1.556 121.515 119.950 0.015 0.000 2.490 124 F HA -0.036 4.490 4.527 -0.002 0.000 0.336 124 F C 1.424 177.208 175.800 -0.027 0.000 1.178 124 F CA 0.051 58.102 58.000 0.086 0.000 1.301 124 F CB 0.313 39.393 39.000 0.134 0.000 1.175 124 F HN 0.573 nan 8.300 nan 0.000 0.593 125 N N 1.008 119.814 118.700 0.176 0.000 2.741 125 N HA -0.215 4.524 4.740 -0.001 0.000 0.250 125 N C -0.701 174.846 175.510 0.062 0.000 1.115 125 N CA 1.120 54.152 53.050 -0.031 0.000 0.724 125 N CB -0.925 37.416 38.487 -0.244 0.000 1.090 125 N HN 0.698 nan 8.380 nan 0.000 0.558 126 E N -0.362 119.908 120.200 0.117 0.000 2.445 126 E HA 0.247 4.596 4.350 -0.001 0.000 0.279 126 E C -0.680 175.974 176.600 0.091 0.000 1.018 126 E CA -0.794 55.651 56.400 0.075 0.000 0.816 126 E CB 2.039 31.757 29.700 0.030 0.000 1.356 126 E HN 0.032 nan 8.360 nan 0.000 0.462 127 K N 1.730 122.165 120.400 0.058 0.000 2.378 127 K HA 0.028 4.347 4.320 -0.001 0.000 0.288 127 K C -0.986 175.630 176.600 0.027 0.000 1.057 127 K CA 0.154 56.472 56.287 0.051 0.000 0.971 127 K CB 0.350 32.867 32.500 0.029 0.000 0.975 127 K HN 0.296 nan 8.250 nan 0.000 0.475 128 D N 4.485 124.908 120.400 0.038 0.000 2.485 128 D HA 0.261 4.900 4.640 -0.001 0.000 0.256 128 D C 0.623 176.925 176.300 0.002 0.000 1.141 128 D CA 0.643 54.649 54.000 0.010 0.000 0.942 128 D CB 0.332 41.139 40.800 0.012 0.000 1.003 128 D HN 0.854 nan 8.370 nan 0.000 0.507 129 G N 3.362 112.131 108.800 -0.051 0.000 2.565 129 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.295 129 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.295 129 G C 0.857 175.650 174.900 -0.177 0.000 1.165 129 G CA 0.074 45.084 45.100 -0.149 0.000 0.977 129 G HN 0.597 nan 8.290 nan 0.000 0.546 130 H N 0.277 119.376 119.070 0.049 0.000 2.533 130 H HA 0.386 4.941 4.556 -0.001 0.000 0.271 130 H C 0.558 175.928 175.328 0.071 0.000 1.000 130 H CA 1.054 57.134 56.048 0.053 0.000 1.149 130 H CB 0.039 29.829 29.762 0.048 0.000 1.375 130 H HN 0.258 nan 8.280 nan 0.000 0.582 131 V N 1.774 121.781 119.914 0.155 0.000 2.409 131 V HA 0.079 4.198 4.120 -0.001 0.000 0.291 131 V C 0.209 176.394 176.094 0.151 0.000 1.020 131 V CA -0.959 61.437 62.300 0.160 0.000 0.848 131 V CB 2.364 34.284 31.823 0.161 0.000 0.990 131 V HN 0.095 nan 8.190 nan 0.000 0.430 132 E N 4.343 124.649 120.200 0.177 0.000 2.070 132 E HA 0.247 4.596 4.350 -0.001 0.000 0.282 132 E C 0.730 177.501 176.600 0.286 0.000 1.104 132 E CA 0.191 56.701 56.400 0.184 0.000 0.876 132 E CB 0.476 30.247 29.700 0.119 0.000 1.055 132 E HN 0.493 nan 8.360 nan 0.000 0.401 133 R N 3.393 124.056 120.500 0.271 0.000 2.362 133 R HA 0.178 4.517 4.340 -0.001 0.000 0.227 133 R C 0.016 176.600 176.300 0.473 0.000 0.905 133 R CA -0.155 56.169 56.100 0.373 0.000 1.067 133 R CB 0.444 30.966 30.300 0.370 0.000 1.078 133 R HN 0.247 nan 8.270 nan 0.000 0.516 134 K N 1.433 122.060 120.400 0.378 0.000 2.298 134 K HA 0.103 4.422 4.320 -0.001 0.000 0.280 134 K C 0.100 177.007 176.600 0.512 0.000 1.032 134 K CA 0.030 56.537 56.287 0.366 0.000 0.958 134 K CB 1.510 34.133 32.500 0.206 0.000 0.978 134 K HN -0.125 nan 8.250 nan 0.000 0.472 135 S N 1.844 117.885 115.700 0.568 0.000 2.586 135 S HA 0.126 4.595 4.470 -0.001 0.000 0.274 135 S C 0.584 175.420 174.600 0.393 0.000 1.281 135 S CA -0.555 57.997 58.200 0.586 0.000 1.035 135 S CB 0.765 64.403 63.200 0.730 0.000 0.962 135 S HN 0.524 nan 8.310 nan 0.000 0.512 136 K N 2.785 123.405 120.400 0.366 0.000 2.525 136 K HA 0.097 4.416 4.320 -0.001 0.000 0.192 136 K C 0.373 177.054 176.600 0.135 0.000 1.029 136 K CA 0.462 56.865 56.287 0.194 0.000 1.029 136 K CB -0.141 32.439 32.500 0.134 0.000 0.814 136 K HN 0.586 nan 8.250 nan 0.000 0.503 137 N N 0.118 118.935 118.700 0.195 0.000 2.214 137 N HA 0.106 4.845 4.740 -0.001 0.000 0.214 137 N C -0.118 175.466 175.510 0.123 0.000 1.132 137 N CA -0.011 53.118 53.050 0.132 0.000 0.856 137 N CB 1.478 40.049 38.487 0.139 0.000 1.020 137 N HN 0.200 nan 8.380 nan 0.000 0.509 138 G N 0.457 109.344 108.800 0.145 0.000 2.582 138 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.222 138 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.222 138 G C -0.733 174.251 174.900 0.140 0.000 1.311 138 G CA -1.021 44.145 45.100 0.110 0.000 0.915 138 G HN 0.075 nan 8.290 nan 0.000 0.528 139 L N 0.660 121.919 121.223 0.059 0.000 2.483 139 L HA 0.456 4.796 4.340 -0.001 0.000 0.276 139 L C 0.627 177.530 176.870 0.055 0.000 1.213 139 L CA -0.233 54.597 54.840 -0.017 0.000 0.843 139 L CB 0.215 42.239 42.059 -0.058 0.000 1.107 139 L HN 0.684 nan 8.230 nan 0.000 0.487 140 Y N -0.494 119.864 120.300 0.097 0.000 2.446 140 Y HA 0.532 5.081 4.550 -0.001 0.000 0.345 140 Y C -0.152 175.751 175.900 0.005 0.000 0.984 140 Y CA -1.424 56.709 58.100 0.054 0.000 1.058 140 Y CB 0.727 39.291 38.460 0.173 0.000 1.220 140 Y HN 0.509 nan 8.280 nan 0.000 0.455 141 E N 2.455 122.699 120.200 0.074 0.000 2.383 141 E HA 0.236 4.585 4.350 -0.001 0.000 0.264 141 E C -0.992 175.594 176.600 -0.022 0.000 1.050 141 E CA -0.433 55.944 56.400 -0.038 0.000 0.896 141 E CB 0.603 30.227 29.700 -0.127 0.000 0.982 141 E HN 0.598 nan 8.360 nan 0.000 0.424 142 I N 3.874 124.403 120.570 -0.069 0.000 2.362 142 I HA 0.281 4.451 4.170 -0.001 0.000 0.289 142 I C -0.119 175.933 176.117 -0.109 0.000 0.994 142 I CA -0.282 60.965 61.300 -0.089 0.000 1.158 142 I CB 1.206 39.180 38.000 -0.043 0.000 1.315 142 I HN 0.564 nan 8.210 nan 0.000 0.451 143 E N 5.656 125.771 120.200 -0.142 0.000 2.292 143 E HA 0.217 4.566 4.350 -0.001 0.000 0.272 143 E C -0.248 176.287 176.600 -0.109 0.000 0.881 143 E CA -0.451 55.870 56.400 -0.132 0.000 0.754 143 E CB 1.506 31.086 29.700 -0.198 0.000 1.201 143 E HN 0.572 nan 8.360 nan 0.000 0.425 144 N N 2.836 121.489 118.700 -0.078 0.000 2.735 144 N HA -0.247 4.492 4.740 -0.001 0.000 0.248 144 N C 0.584 176.041 175.510 -0.089 0.000 1.083 144 N CA 2.286 55.296 53.050 -0.067 0.000 0.703 144 N CB -1.294 37.160 38.487 -0.054 0.000 1.005 144 N HN 0.908 nan 8.380 nan 0.000 0.550 145 G N -0.995 107.754 108.800 -0.084 0.000 2.168 145 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.263 145 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.263 145 G C 0.022 174.849 174.900 -0.121 0.000 0.977 145 G CA 1.024 46.073 45.100 -0.085 0.000 0.659 145 G HN 1.010 nan 8.290 nan 0.000 0.533 146 R N -1.307 119.085 120.500 -0.179 0.000 2.799 146 R HA 0.700 5.039 4.340 -0.001 0.000 0.270 146 R C -3.391 172.743 176.300 -0.277 0.000 1.010 146 R CA -2.217 53.707 56.100 -0.293 0.000 0.916 146 R CB 1.096 31.210 30.300 -0.311 0.000 1.228 146 R HN 0.025 nan 8.270 nan 0.000 0.469 147 P HA 0.126 nan 4.420 nan 0.000 0.269 147 P C -0.984 176.344 177.300 0.046 0.000 1.215 147 P CA -0.295 62.747 63.100 -0.097 0.000 0.780 147 P CB 0.543 32.160 31.700 -0.139 0.000 0.898 148 R N 2.042 122.551 120.500 0.015 0.000 2.437 148 R HA 0.256 4.595 4.340 -0.001 0.000 0.310 148 R C 0.029 176.296 176.300 -0.054 0.000 0.955 148 R CA -0.866 55.118 56.100 -0.194 0.000 0.851 148 R CB 0.888 30.722 30.300 -0.777 0.000 1.161 148 R HN 0.464 nan 8.270 nan 0.000 0.446 149 N N 5.048 123.840 118.700 0.154 0.000 2.365 149 N HA -0.052 4.687 4.740 -0.001 0.000 0.265 149 N C -1.512 173.858 175.510 -0.233 0.000 1.288 149 N CA -0.862 52.064 53.050 -0.207 0.000 0.869 149 N CB 0.997 39.659 38.487 0.291 0.000 1.071 149 N HN 0.380 nan 8.380 nan 0.000 0.480 150 P HA -0.088 nan 4.420 nan 0.000 0.222 150 P C 0.485 177.537 177.300 -0.412 0.000 1.147 150 P CA 0.935 63.795 63.100 -0.400 0.000 0.790 150 P CB 0.172 31.624 31.700 -0.413 0.000 0.780 151 A N -0.813 121.576 122.820 -0.719 0.000 2.218 151 A HA 0.508 4.827 4.320 -0.001 0.000 0.209 151 A C 1.141 178.286 177.584 -0.731 0.000 1.168 151 A CA 0.795 52.329 52.037 -0.838 0.000 0.804 151 A CB -0.714 17.476 19.000 -1.351 0.000 0.834 151 A HN 0.415 nan 8.150 nan 0.000 0.482 152 G N -0.916 107.664 108.800 -0.367 0.000 2.373 152 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.634 152 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.634 152 G C -0.654 173.978 174.900 -0.447 0.000 1.267 152 G CA -0.786 43.965 45.100 -0.581 0.000 1.008 152 G HN 0.475 nan 8.290 nan 0.000 0.497 153 R N -0.323 119.659 120.500 -0.862 0.000 2.590 153 R HA 0.452 4.791 4.340 -0.001 0.000 0.274 153 R C 1.486 177.791 176.300 0.009 0.000 1.061 153 R CA 0.725 56.484 56.100 -0.569 0.000 1.081 153 R CB 0.490 30.303 30.300 -0.812 0.000 0.984 153 R HN 0.868 nan 8.270 nan 0.000 0.448 154 T N -2.282 112.362 114.554 0.150 0.000 2.986 154 T HA 0.202 4.551 4.350 -0.001 0.000 0.264 154 T C 1.178 175.990 174.700 0.187 0.000 0.964 154 T CA 0.241 62.411 62.100 0.118 0.000 0.895 154 T CB 0.780 69.724 68.868 0.127 0.000 1.163 154 T HN 0.792 nan 8.240 nan 0.000 0.517 155 G N 1.356 110.348 108.800 0.320 0.000 2.141 155 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.242 155 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.242 155 G C -0.272 174.717 174.900 0.148 0.000 0.982 155 G CA 0.280 45.548 45.100 0.279 0.000 0.662 155 G HN 0.890 nan 8.290 nan 0.000 0.527 156 L N 0.402 121.732 121.223 0.178 0.000 2.493 156 L HA 0.712 5.051 4.340 -0.001 0.000 0.265 156 L C 0.054 177.018 176.870 0.156 0.000 0.954 156 L CA -1.116 53.799 54.840 0.124 0.000 0.844 156 L CB 2.112 44.252 42.059 0.135 0.000 1.302 156 L HN 0.458 nan 8.230 nan 0.000 0.405 157 V N 1.622 121.603 119.914 0.112 0.000 2.994 157 V HA 1.100 5.219 4.120 -0.001 0.000 0.318 157 V C 0.409 176.575 176.094 0.119 0.000 1.085 157 V CA 0.300 62.694 62.300 0.155 0.000 0.998 157 V CB 0.918 32.821 31.823 0.132 0.000 1.063 157 V HN 1.253 nan 8.190 nan 0.000 0.447 158 G N 2.530 111.436 108.800 0.177 0.000 2.466 158 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.316 158 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.316 158 G C -0.147 174.662 174.900 -0.152 0.000 1.270 158 G CA 0.025 45.158 45.100 0.056 0.000 0.982 158 G HN 0.851 nan 8.290 nan 0.000 0.506 159 R N 0.315 120.571 120.500 -0.407 0.000 2.404 159 R HA 0.420 4.759 4.340 -0.001 0.000 0.237 159 R C 1.874 178.001 176.300 -0.288 0.000 0.907 159 R CA 1.203 57.045 56.100 -0.430 0.000 1.063 159 R CB 0.445 30.324 30.300 -0.703 0.000 1.134 159 R HN 2.048 nan 8.270 nan 0.000 0.529 160 G N 1.732 110.271 108.800 -0.434 0.000 2.622 160 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.307 160 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.307 160 G C 0.491 175.273 174.900 -0.197 0.000 1.226 160 G CA 0.266 45.031 45.100 -0.558 0.000 0.997 160 G HN 0.222 nan 8.290 nan 0.000 0.551 161 L N 0.909 122.256 121.223 0.207 0.000 2.592 161 L HA 0.354 4.693 4.340 -0.001 0.000 0.227 161 L C 0.877 177.840 176.870 0.155 0.000 1.127 161 L CA -0.150 54.812 54.840 0.204 0.000 0.884 161 L CB -0.162 42.066 42.059 0.282 0.000 1.065 161 L HN 0.240 nan 8.230 nan 0.000 0.457 162 L N -0.636 120.635 121.223 0.081 0.000 2.331 162 L HA 0.232 4.571 4.340 -0.001 0.000 0.278 162 L C 1.581 178.458 176.870 0.012 0.000 1.106 162 L CA -0.244 54.624 54.840 0.046 0.000 0.824 162 L CB 1.194 43.243 42.059 -0.018 0.000 1.142 162 L HN 0.018 nan 8.230 nan 0.000 0.443 163 G N 3.307 112.211 108.800 0.173 0.000 2.421 163 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.217 163 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.217 163 G C 0.808 175.651 174.900 -0.094 0.000 1.143 163 G CA 0.130 45.301 45.100 0.119 0.000 0.784 163 G HN 0.385 nan 8.290 nan 0.000 0.541 164 R N -0.666 119.790 120.500 -0.074 0.000 2.532 164 R HA 0.304 4.643 4.340 -0.001 0.000 0.295 164 R C -1.072 175.149 176.300 -0.133 0.000 0.968 164 R CA -1.282 54.786 56.100 -0.053 0.000 0.916 164 R CB 0.731 31.047 30.300 0.027 0.000 1.124 164 R HN 0.239 nan 8.270 nan 0.000 0.463 165 W N 0.994 122.359 121.300 0.108 0.000 2.181 165 W HA 0.341 5.000 4.660 -0.001 0.000 0.335 165 W C 1.408 177.870 176.519 -0.095 0.000 1.310 165 W CA 1.794 59.194 57.345 0.093 0.000 1.226 165 W CB 0.374 30.048 29.460 0.357 0.000 1.155 165 W HN 0.915 nan 8.180 nan 0.000 0.565 166 G N 2.454 111.107 108.800 -0.244 0.000 2.512 166 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.240 166 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.240 166 G C -2.691 171.263 174.900 -1.578 0.000 1.246 166 G CA -0.874 43.619 45.100 -1.012 0.000 0.919 166 G HN 0.427 nan 8.290 nan 0.000 0.577 167 P HA 0.229 nan 4.420 nan 0.000 0.276 167 P C -0.888 175.983 177.300 -0.716 0.000 1.230 167 P CA -0.098 62.293 63.100 -1.182 0.000 0.776 167 P CB 0.586 31.930 31.700 -0.594 0.000 0.888 168 N N 2.577 120.913 118.700 -0.606 0.000 2.564 168 N HA 0.171 4.910 4.740 -0.001 0.000 0.248 168 N C -0.234 175.129 175.510 -0.244 0.000 0.986 168 N CA -0.418 52.454 53.050 -0.297 0.000 0.921 168 N CB 0.661 39.044 38.487 -0.173 0.000 1.136 168 N HN 0.486 nan 8.380 nan 0.000 0.509 169 H N 1.173 120.259 119.070 0.026 0.000 2.610 169 H HA 0.434 4.989 4.556 -0.001 0.000 0.336 169 H C -0.077 175.296 175.328 0.075 0.000 1.087 169 H CA -0.056 56.032 56.048 0.067 0.000 1.405 169 H CB 1.635 31.444 29.762 0.078 0.000 1.460 169 H HN 0.534 nan 8.280 nan 0.000 0.538 170 A N 1.633 124.591 122.820 0.231 0.000 2.485 170 A HA 0.824 5.143 4.320 -0.001 0.000 0.292 170 A C -1.029 176.666 177.584 0.186 0.000 1.147 170 A CA -0.280 51.866 52.037 0.182 0.000 0.750 170 A CB 1.683 20.788 19.000 0.175 0.000 1.331 170 A HN 0.748 nan 8.150 nan 0.000 0.419 171 A N 0.366 123.285 122.820 0.165 0.000 2.449 171 A HA 0.707 5.026 4.320 -0.001 0.000 0.302 171 A C -1.781 175.902 177.584 0.164 0.000 1.048 171 A CA -0.493 51.635 52.037 0.151 0.000 0.708 171 A CB 1.335 20.422 19.000 0.143 0.000 1.274 171 A HN 0.629 nan 8.150 nan 0.000 0.410 172 D N 3.575 124.057 120.400 0.136 0.000 2.440 172 D HA 0.351 4.990 4.640 -0.001 0.000 0.252 172 D C -2.828 173.534 176.300 0.103 0.000 1.180 172 D CA -0.806 53.271 54.000 0.127 0.000 0.894 172 D CB 2.329 43.184 40.800 0.091 0.000 1.111 172 D HN 0.293 nan 8.370 nan 0.000 0.544 173 P HA 0.315 nan 4.420 nan 0.000 0.287 173 P C -0.143 177.238 177.300 0.136 0.000 1.307 173 P CA -0.369 62.848 63.100 0.195 0.000 0.777 173 P CB 1.039 32.930 31.700 0.319 0.000 0.883 174 I N 5.292 125.885 120.570 0.039 0.000 2.307 174 I HA 0.250 4.419 4.170 -0.001 0.000 0.287 174 I C 0.180 176.313 176.117 0.026 0.000 1.054 174 I CA -0.838 60.488 61.300 0.044 0.000 1.218 174 I CB 0.647 38.601 38.000 -0.076 0.000 1.398 174 I HN 0.124 nan 8.210 nan 0.000 0.475 175 I N 6.169 126.767 120.570 0.046 0.000 2.315 175 I HA 0.272 4.441 4.170 -0.001 0.000 0.291 175 I C 0.718 176.987 176.117 0.253 0.000 1.006 175 I CA 0.123 61.415 61.300 -0.013 0.000 1.265 175 I CB 1.437 39.205 38.000 -0.387 0.000 1.387 175 I HN 0.538 nan 8.210 nan 0.000 0.475 176 T N 4.406 119.113 114.554 0.254 0.000 2.930 176 T HA 0.960 5.309 4.350 -0.001 0.000 0.290 176 T C -0.406 174.375 174.700 0.136 0.000 1.052 176 T CA -1.049 61.247 62.100 0.326 0.000 1.017 176 T CB 2.270 71.263 68.868 0.208 0.000 1.137 176 T HN 0.706 nan 8.240 nan 0.000 0.511 177 R N -0.287 120.194 120.500 -0.031 0.000 2.692 177 R HA 0.513 4.852 4.340 -0.001 0.000 0.269 177 R C -1.872 174.240 176.300 -0.314 0.000 1.030 177 R CA -1.263 54.642 56.100 -0.325 0.000 0.882 177 R CB 0.785 30.831 30.300 -0.423 0.000 1.250 177 R HN 0.677 nan 8.270 nan 0.000 0.465 178 W N 1.919 123.195 121.300 -0.040 0.000 2.218 178 W HA 0.321 4.980 4.660 -0.001 0.000 0.326 178 W C 0.647 177.111 176.519 -0.092 0.000 1.276 178 W CA -0.249 57.095 57.345 -0.002 0.000 1.210 178 W CB 0.883 30.329 29.460 -0.023 0.000 1.143 178 W HN 0.422 nan 8.180 nan 0.000 0.563 179 K N 3.567 124.104 120.400 0.227 0.000 2.326 179 K HA 0.283 4.602 4.320 -0.001 0.000 0.275 179 K C -0.145 176.490 176.600 0.059 0.000 1.018 179 K CA 0.048 56.378 56.287 0.072 0.000 0.962 179 K CB 0.494 33.060 32.500 0.109 0.000 0.953 179 K HN 0.525 nan 8.250 nan 0.000 0.475 180 R N 2.057 122.548 120.500 -0.015 0.000 2.795 180 R HA 0.177 4.516 4.340 -0.001 0.000 0.275 180 R C -0.951 175.334 176.300 -0.025 0.000 0.981 180 R CA -0.965 55.122 56.100 -0.021 0.000 0.917 180 R CB 1.354 31.631 30.300 -0.039 0.000 1.202 180 R HN 0.822 nan 8.270 nan 0.000 0.469 181 D N -0.331 120.056 120.400 -0.021 0.000 2.478 181 D HA 0.011 4.650 4.640 -0.001 0.000 0.269 181 D C 0.913 177.201 176.300 -0.020 0.000 1.232 181 D CA -0.533 53.457 54.000 -0.018 0.000 1.059 181 D CB 0.328 41.119 40.800 -0.015 0.000 1.104 181 D HN 0.402 nan 8.370 nan 0.000 0.566 182 S N -1.207 114.483 115.700 -0.015 0.000 2.465 182 S HA -0.163 4.306 4.470 -0.001 0.000 0.241 182 S C 1.451 176.042 174.600 -0.014 0.000 1.000 182 S CA 0.951 59.143 58.200 -0.013 0.000 0.964 182 S CB -0.649 62.545 63.200 -0.009 0.000 0.763 182 S HN 0.368 nan 8.310 nan 0.000 0.512 183 S N 0.272 115.962 115.700 -0.017 0.000 2.556 183 S HA 0.487 4.956 4.470 -0.001 0.000 0.216 183 S C 1.363 175.950 174.600 -0.021 0.000 0.970 183 S CA 0.239 58.429 58.200 -0.017 0.000 0.912 183 S CB 0.214 63.404 63.200 -0.016 0.000 0.790 183 S HN 1.060 nan 8.310 nan 0.000 0.504 184 G N 2.184 110.968 108.800 -0.026 0.000 2.141 184 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.242 184 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.242 184 G C -0.242 174.634 174.900 -0.041 0.000 0.982 184 G CA -0.414 44.667 45.100 -0.031 0.000 0.662 184 G HN 0.442 nan 8.290 nan 0.000 0.527 185 N N 0.545 119.218 118.700 -0.045 0.000 2.508 185 N HA 0.428 5.167 4.740 -0.001 0.000 0.285 185 N C 0.492 175.951 175.510 -0.086 0.000 1.144 185 N CA -0.281 52.728 53.050 -0.068 0.000 0.978 185 N CB 0.896 39.351 38.487 -0.053 0.000 1.180 185 N HN 0.364 nan 8.380 nan 0.000 0.484 186 K N 0.795 121.090 120.400 -0.176 0.000 2.180 186 K HA 0.361 4.680 4.320 -0.001 0.000 0.251 186 K C 0.209 176.763 176.600 -0.078 0.000 1.014 186 K CA -0.013 56.136 56.287 -0.229 0.000 0.913 186 K CB 0.791 32.834 32.500 -0.761 0.000 1.008 186 K HN 0.408 nan 8.250 nan 0.000 0.490 190 P HA -0.098 nan 4.420 nan 0.000 0.218 190 P C 1.298 178.664 177.300 0.110 0.000 1.149 190 P CA 0.785 63.851 63.100 -0.056 0.000 0.817 190 P CB 0.667 32.278 31.700 -0.149 0.000 0.785 191 V N 1.274 121.387 119.914 0.331 0.000 2.323 191 V HA -0.151 3.968 4.120 -0.001 0.000 0.244 191 V C 2.867 179.101 176.094 0.232 0.000 1.041 191 V CA 2.497 64.969 62.300 0.287 0.000 1.025 191 V CB -1.323 30.710 31.823 0.348 0.000 0.656 191 V HN 0.328 nan 8.190 nan 0.000 0.451 192 S N -0.622 115.264 115.700 0.311 0.000 2.486 192 S HA 0.263 4.733 4.470 -0.001 0.000 0.220 192 S C 1.757 176.443 174.600 0.142 0.000 1.011 192 S CA 0.826 59.157 58.200 0.219 0.000 0.921 192 S CB 0.688 64.071 63.200 0.305 0.000 0.785 192 S HN 1.152 nan 8.310 nan 0.000 0.517 193 G N 1.215 110.093 108.800 0.129 0.000 2.162 193 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.260 193 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.260 193 G C -0.071 174.801 174.900 -0.047 0.000 0.976 193 G CA 0.533 45.649 45.100 0.026 0.000 0.655 193 G HN 0.616 nan 8.290 nan 0.000 0.533 194 K N -0.212 120.208 120.400 0.033 0.000 2.166 194 K HA 0.568 4.887 4.320 -0.001 0.000 0.245 194 K C 0.020 176.624 176.600 0.008 0.000 0.967 194 K CA -0.923 55.345 56.287 -0.032 0.000 0.863 194 K CB 1.035 33.610 32.500 0.124 0.000 1.107 194 K HN 0.435 nan 8.250 nan 0.000 0.436 195 H N 0.614 119.721 119.070 0.063 0.000 2.707 195 H HA 0.151 4.706 4.556 -0.001 0.000 0.359 195 H C -0.048 175.511 175.328 0.385 0.000 1.113 195 H CA -0.317 55.769 56.048 0.064 0.000 1.422 195 H CB 0.600 30.151 29.762 -0.351 0.000 1.443 195 H HN 0.250 nan 8.280 nan 0.000 0.591 196 I N 3.361 124.235 120.570 0.506 0.000 2.396 196 I HA 0.009 4.178 4.170 -0.001 0.000 0.289 196 I C -0.324 176.139 176.117 0.578 0.000 1.056 196 I CA -0.176 61.412 61.300 0.480 0.000 1.365 196 I CB 0.499 38.675 38.000 0.292 0.000 1.407 196 I HN 0.229 nan 8.210 nan 0.000 0.509 197 L N 7.574 129.072 121.223 0.457 0.000 2.344 197 L HA 0.444 4.783 4.340 -0.001 0.000 0.272 197 L C -0.492 176.504 176.870 0.210 0.000 1.035 197 L CA 0.094 55.037 54.840 0.172 0.000 0.807 197 L CB 1.376 43.386 42.059 -0.081 0.000 1.237 197 L HN 0.571 nan 8.230 nan 0.000 0.442 198 Q N 3.281 123.187 119.800 0.178 0.000 2.433 198 Q HA 0.618 4.958 4.340 -0.001 0.000 0.279 198 Q C -1.590 174.735 176.000 0.542 0.000 1.105 198 Q CA -0.627 55.370 55.803 0.323 0.000 0.815 198 Q CB 2.739 31.630 28.738 0.256 0.000 1.403 198 Q HN 0.579 nan 8.270 nan 0.000 0.435 199 F N -2.617 117.570 119.950 0.394 0.000 2.613 199 F HA 0.719 5.246 4.527 -0.001 0.000 0.314 199 F C -1.208 174.671 175.800 0.131 0.000 1.075 199 F CA -1.424 56.770 58.000 0.325 0.000 0.945 199 F CB 0.848 39.953 39.000 0.175 0.000 1.310 199 F HN 0.211 nan 8.300 nan 0.000 0.467 200 V N 2.801 122.597 119.914 -0.197 0.000 2.427 200 V HA 0.620 4.739 4.120 -0.001 0.000 0.268 200 V C 0.357 176.310 176.094 -0.234 0.000 1.046 200 V CA 0.155 62.164 62.300 -0.486 0.000 0.970 200 V CB 0.044 31.689 31.823 -0.295 0.000 1.001 200 V HN 1.044 nan 8.190 nan 0.000 0.476 201 A N 6.677 129.281 122.820 -0.360 0.000 2.384 201 A HA 0.979 5.298 4.320 -0.001 0.000 0.312 201 A C -0.594 177.160 177.584 0.283 0.000 1.113 201 A CA -0.748 51.282 52.037 -0.013 0.000 0.779 201 A CB 1.516 20.415 19.000 -0.168 0.000 1.307 201 A HN 0.933 nan 8.150 nan 0.000 0.436 202 I N -1.964 118.804 120.570 0.331 0.000 2.785 202 I HA 0.719 4.889 4.170 -0.001 0.000 0.302 202 I C -0.637 175.374 176.117 -0.177 0.000 1.069 202 I CA -0.901 60.473 61.300 0.123 0.000 1.045 202 I CB 2.282 40.284 38.000 0.003 0.000 1.236 202 I HN 0.553 nan 8.210 nan 0.000 0.429 203 K N 4.461 124.482 120.400 -0.632 0.000 2.449 203 K HA 0.477 4.796 4.320 -0.001 0.000 0.257 203 K C -0.697 175.612 176.600 -0.484 0.000 0.989 203 K CA -0.633 55.121 56.287 -0.888 0.000 0.916 203 K CB 1.160 32.695 32.500 -1.609 0.000 1.136 203 K HN 0.673 nan 8.250 nan 0.000 0.439 204 R N 2.380 122.663 120.500 -0.363 0.000 2.594 204 R HA 0.028 4.367 4.340 -0.001 0.000 0.272 204 R C 1.142 177.296 176.300 -0.243 0.000 1.074 204 R CA -0.030 55.908 56.100 -0.270 0.000 1.105 204 R CB 0.752 30.891 30.300 -0.268 0.000 1.008 204 R HN 0.557 nan 8.270 nan 0.000 0.472 205 K N 1.877 122.165 120.400 -0.186 0.000 2.155 205 K HA -0.137 4.182 4.320 -0.001 0.000 0.203 205 K C 0.859 177.379 176.600 -0.133 0.000 1.052 205 K CA 1.701 57.898 56.287 -0.150 0.000 0.948 205 K CB 0.166 32.597 32.500 -0.116 0.000 0.728 205 K HN 0.667 nan 8.250 nan 0.000 0.448 206 D N -0.429 119.890 120.400 -0.136 0.000 2.317 206 D HA -0.104 4.535 4.640 -0.001 0.000 0.211 206 D C 1.452 177.680 176.300 -0.120 0.000 0.966 206 D CA 0.616 54.547 54.000 -0.115 0.000 0.876 206 D CB -0.094 40.641 40.800 -0.108 0.000 0.927 206 D HN 0.288 nan 8.370 nan 0.000 0.519 207 C N -0.611 118.593 119.300 -0.161 0.000 2.628 207 C HA 0.522 4.981 4.460 -0.001 0.000 0.393 207 C C 2.002 176.910 174.990 -0.135 0.000 1.328 207 C CA 0.211 59.141 59.018 -0.147 0.000 2.079 207 C CB 0.035 27.634 27.740 -0.234 0.000 2.663 207 C HN 0.491 nan 8.230 nan 0.000 0.557 208 G N 1.607 110.292 108.800 -0.191 0.000 2.166 208 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.260 208 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.260 208 G C -0.341 174.433 174.900 -0.210 0.000 0.986 208 G CA 0.513 45.492 45.100 -0.200 0.000 0.683 208 G HN 0.693 nan 8.290 nan 0.000 0.527 209 E N -1.199 118.877 120.200 -0.206 0.000 2.195 209 E HA 0.465 4.814 4.350 -0.001 0.000 0.271 209 E C -0.388 176.117 176.600 -0.158 0.000 0.923 209 E CA -1.083 55.258 56.400 -0.098 0.000 0.790 209 E CB 1.103 30.831 29.700 0.047 0.000 1.155 209 E HN 0.296 nan 8.360 nan 0.000 0.402 210 W N 1.523 122.863 121.300 0.066 0.000 2.190 210 W HA 0.411 5.070 4.660 -0.001 0.000 0.330 210 W C 0.274 176.908 176.519 0.191 0.000 1.299 210 W CA 0.138 57.537 57.345 0.091 0.000 1.215 210 W CB 0.908 30.421 29.460 0.089 0.000 1.147 210 W HN 0.493 nan 8.180 nan 0.000 0.563 211 A N 2.674 125.769 122.820 0.459 0.000 2.610 211 A HA 0.658 4.977 4.320 -0.001 0.000 0.291 211 A C -1.220 176.728 177.584 0.607 0.000 1.086 211 A CA -1.047 51.338 52.037 0.579 0.000 0.677 211 A CB 0.627 19.845 19.000 0.363 0.000 1.278 211 A HN 0.489 nan 8.150 nan 0.000 0.414 212 I N 2.032 123.011 120.570 0.681 0.000 2.648 212 I HA 0.201 4.370 4.170 -0.001 0.000 0.284 212 I C -1.619 174.703 176.117 0.341 0.000 1.153 212 I CA -0.951 60.590 61.300 0.401 0.000 1.426 212 I CB 0.730 38.712 38.000 -0.031 0.000 1.381 212 I HN 0.375 nan 8.210 nan 0.000 0.571 213 P HA 0.123 nan 4.420 nan 0.000 0.249 213 P C -0.073 177.356 177.300 0.214 0.000 1.737 213 P CA 0.083 63.314 63.100 0.220 0.000 1.128 213 P CB 0.031 31.849 31.700 0.196 0.000 1.942 214 G N 0.642 109.567 108.800 0.208 0.000 2.932 214 G HA2 0.809 4.769 3.960 -0.001 0.000 0.283 214 G HA3 0.809 4.769 3.960 -0.001 0.000 0.283 214 G C -0.636 174.350 174.900 0.143 0.000 1.336 214 G CA -0.887 44.327 45.100 0.190 0.000 1.056 214 G HN 0.502 nan 8.290 nan 0.000 0.522 218 D N 3.141 123.579 120.400 0.064 0.000 2.283 218 D HA 0.447 5.086 4.640 -0.001 0.000 0.248 218 D C -2.514 173.830 176.300 0.074 0.000 1.072 218 D CA -1.330 52.704 54.000 0.057 0.000 0.929 218 D CB 1.735 42.554 40.800 0.033 0.000 1.182 218 D HN 0.255 nan 8.370 nan 0.000 0.433 219 P HA 0.075 nan 4.420 nan 0.000 0.262 219 P C 0.752 178.095 177.300 0.071 0.000 1.182 219 P CA 0.693 63.849 63.100 0.093 0.000 0.761 219 P CB 0.425 32.172 31.700 0.078 0.000 0.795 220 G N 1.771 110.657 108.800 0.144 0.000 2.168 220 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.263 220 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.263 220 G C 0.155 175.123 174.900 0.114 0.000 0.977 220 G CA 0.098 45.312 45.100 0.191 0.000 0.659 220 G HN 0.635 nan 8.290 nan 0.000 0.533 221 E N 0.572 120.821 120.200 0.082 0.000 2.216 221 E HA 0.515 4.864 4.350 -0.001 0.000 0.279 221 E C 0.394 177.030 176.600 0.061 0.000 0.997 221 E CA -0.807 55.630 56.400 0.061 0.000 0.817 221 E CB 0.537 30.267 29.700 0.050 0.000 1.096 221 E HN 0.304 nan 8.360 nan 0.000 0.393 222 K N 3.487 123.919 120.400 0.053 0.000 2.202 222 K HA 0.086 4.405 4.320 -0.001 0.000 0.264 222 K C 1.046 177.677 176.600 0.052 0.000 1.010 222 K CA -0.382 55.933 56.287 0.047 0.000 0.940 222 K CB 0.889 33.416 32.500 0.046 0.000 0.983 222 K HN 0.531 nan 8.250 nan 0.000 0.475 223 I N 1.948 122.545 120.570 0.045 0.000 2.208 223 I HA -0.313 3.856 4.170 -0.001 0.000 0.245 223 I C 1.720 177.896 176.117 0.099 0.000 1.097 223 I CA 1.834 63.171 61.300 0.061 0.000 1.363 223 I CB -0.045 37.977 38.000 0.036 0.000 1.051 223 I HN 0.628 nan 8.210 nan 0.000 0.413 224 S N 0.648 116.407 115.700 0.099 0.000 2.383 224 S HA -0.195 4.274 4.470 -0.001 0.000 0.229 224 S C 2.160 176.829 174.600 0.116 0.000 1.030 224 S CA 1.272 59.554 58.200 0.137 0.000 1.002 224 S CB -0.673 62.591 63.200 0.107 0.000 0.829 224 S HN 0.682 nan 8.310 nan 0.000 0.467 225 A N 1.176 124.039 122.820 0.071 0.000 1.930 225 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 225 A C 2.319 179.931 177.584 0.047 0.000 1.175 225 A CA 1.858 53.917 52.037 0.038 0.000 0.627 225 A CB -1.179 17.839 19.000 0.031 0.000 0.815 225 A HN 0.482 nan 8.150 nan 0.000 0.443 226 T N 0.613 115.212 114.554 0.075 0.000 2.777 226 T HA -0.080 4.269 4.350 -0.001 0.000 0.266 226 T C 1.822 176.598 174.700 0.127 0.000 1.040 226 T CA 1.438 63.590 62.100 0.087 0.000 1.141 226 T CB -0.397 68.528 68.868 0.096 0.000 0.868 226 T HN 0.349 nan 8.240 nan 0.000 0.444 227 L N 0.737 122.069 121.223 0.182 0.000 2.012 227 L HA -0.125 4.215 4.340 -0.001 0.000 0.210 227 L C 2.730 179.790 176.870 0.316 0.000 1.073 227 L CA 1.530 56.547 54.840 0.296 0.000 0.748 227 L CB -0.460 41.843 42.059 0.406 0.000 0.891 227 L HN 0.194 nan 8.230 nan 0.000 0.431 228 K N 0.302 120.776 120.400 0.124 0.000 2.057 228 K HA -0.232 4.087 4.320 -0.001 0.000 0.206 228 K C 2.365 178.905 176.600 -0.099 0.000 1.050 228 K CA 1.387 57.492 56.287 -0.304 0.000 0.935 228 K CB -0.039 32.130 32.500 -0.552 0.000 0.715 228 K HN 0.114 nan 8.250 nan 0.000 0.439 229 R N 0.608 121.091 120.500 -0.029 0.000 2.073 229 R HA -0.138 4.201 4.340 -0.001 0.000 0.234 229 R C 1.915 178.230 176.300 0.024 0.000 1.134 229 R CA 1.738 57.830 56.100 -0.013 0.000 0.952 229 R CB -0.094 30.204 30.300 -0.003 0.000 0.850 229 R HN 0.194 nan 8.270 nan 0.000 0.433 230 E N 0.134 120.382 120.200 0.080 0.000 2.077 230 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 230 E C 1.748 178.420 176.600 0.119 0.000 0.989 230 E CA 1.126 57.583 56.400 0.095 0.000 0.800 230 E CB -0.420 29.362 29.700 0.137 0.000 0.746 230 E HN 0.330 nan 8.360 nan 0.000 0.452 231 F N 1.438 121.424 119.950 0.059 0.000 2.075 231 F HA -0.103 4.423 4.527 -0.001 0.000 0.297 231 F C 2.288 178.091 175.800 0.006 0.000 1.113 231 F CA 1.940 59.982 58.000 0.070 0.000 1.218 231 F CB -0.761 38.342 39.000 0.172 0.000 0.984 231 F HN 0.016 nan 8.300 nan 0.000 0.472 232 G N -0.281 108.476 108.800 -0.072 0.000 2.446 232 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.217 232 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.217 232 G C 1.546 176.338 174.900 -0.180 0.000 1.168 232 G CA 0.962 45.960 45.100 -0.171 0.000 0.771 232 G HN 0.478 nan 8.290 nan 0.000 0.551 233 E N 0.310 120.443 120.200 -0.112 0.000 2.072 233 E HA -0.086 4.263 4.350 -0.001 0.000 0.191 233 E C 2.461 178.989 176.600 -0.120 0.000 0.985 233 E CA 1.001 57.342 56.400 -0.097 0.000 0.801 233 E CB -0.068 29.596 29.700 -0.060 0.000 0.750 233 E HN 0.493 nan 8.360 nan 0.000 0.452 234 E N 0.205 120.328 120.200 -0.128 0.000 2.122 234 E HA -0.032 4.317 4.350 -0.001 0.000 0.190 234 E C 1.798 178.281 176.600 -0.194 0.000 0.977 234 E CA 0.834 57.158 56.400 -0.126 0.000 0.820 234 E CB 0.164 29.825 29.700 -0.065 0.000 0.770 234 E HN 0.163 nan 8.360 nan 0.000 0.462 235 A N 0.361 122.967 122.820 -0.357 0.000 2.197 235 A HA 0.182 4.501 4.320 -0.001 0.000 0.210 235 A C 1.822 179.156 177.584 -0.418 0.000 1.180 235 A CA 0.066 51.830 52.037 -0.454 0.000 0.846 235 A CB 0.188 18.716 19.000 -0.787 0.000 0.884 235 A HN 0.077 nan 8.150 nan 0.000 0.487 236 L N -1.214 119.775 121.223 -0.390 0.000 2.858 236 L HA 0.274 4.613 4.340 -0.001 0.000 0.251 236 L C 0.635 177.414 176.870 -0.151 0.000 1.149 236 L CA 0.078 54.772 54.840 -0.244 0.000 0.955 236 L CB -0.186 41.736 42.059 -0.229 0.000 1.289 236 L HN 0.591 nan 8.230 nan 0.000 0.542 237 N N 1.272 119.883 118.700 -0.148 0.000 2.727 237 N HA -0.246 4.493 4.740 -0.001 0.000 0.249 237 N C 1.258 176.719 175.510 -0.083 0.000 1.048 237 N CA 0.329 53.318 53.050 -0.101 0.000 0.714 237 N CB -0.049 38.391 38.487 -0.080 0.000 0.959 237 N HN 0.487 nan 8.380 nan 0.000 0.544 238 S N -0.595 115.050 115.700 -0.091 0.000 2.419 238 S HA -0.106 4.363 4.470 -0.001 0.000 0.233 238 S C 1.701 176.268 174.600 -0.055 0.000 1.016 238 S CA 0.679 58.837 58.200 -0.070 0.000 0.974 238 S CB -0.066 63.090 63.200 -0.074 0.000 0.786 238 S HN 0.484 nan 8.310 nan 0.000 0.492 239 L N 0.449 121.639 121.223 -0.056 0.000 2.362 239 L HA 0.049 4.388 4.340 -0.001 0.000 0.219 239 L C 2.467 179.313 176.870 -0.040 0.000 1.134 239 L CA 1.127 55.940 54.840 -0.045 0.000 0.807 239 L CB -0.316 41.716 42.059 -0.045 0.000 0.927 239 L HN 0.468 nan 8.230 nan 0.000 0.447 240 Q N 0.177 119.952 119.800 -0.042 0.000 2.241 240 Q HA 0.109 4.448 4.340 -0.001 0.000 0.296 240 Q C -0.620 175.361 176.000 -0.032 0.000 0.889 240 Q CA -0.207 55.575 55.803 -0.035 0.000 1.089 240 Q CB 0.461 29.177 28.738 -0.037 0.000 1.195 240 Q HN 0.027 nan 8.270 nan 0.000 0.451 241 K N -0.277 120.104 120.400 -0.032 0.000 2.208 241 K HA 0.177 4.496 4.320 -0.001 0.000 0.247 241 K C 0.290 176.876 176.600 -0.023 0.000 0.953 241 K CA -0.488 55.782 56.287 -0.027 0.000 0.837 241 K CB 1.648 34.130 32.500 -0.031 0.000 1.131 241 K HN -0.173 nan 8.250 nan 0.000 0.431 242 T N 0.653 115.196 114.554 -0.019 0.000 3.427 242 T HA -0.081 4.268 4.350 -0.001 0.000 0.256 242 T C 1.147 175.837 174.700 -0.017 0.000 1.172 242 T CA 1.344 63.434 62.100 -0.016 0.000 1.018 242 T CB -0.454 68.406 68.868 -0.013 0.000 0.981 242 T HN 0.681 nan 8.240 nan 0.000 0.555 243 S N -1.219 114.469 115.700 -0.020 0.000 1.906 243 S HA -0.341 4.128 4.470 -0.001 0.000 0.229 243 S C 1.692 176.281 174.600 -0.019 0.000 1.003 243 S CA 1.851 60.039 58.200 -0.020 0.000 1.559 243 S CB -1.887 61.301 63.200 -0.019 0.000 2.023 243 S HN 0.929 nan 8.310 nan 0.000 0.555 244 A N 0.643 123.453 122.820 -0.015 0.000 1.897 244 A HA 0.095 4.414 4.320 -0.001 0.000 0.215 244 A C 1.712 179.289 177.584 -0.012 0.000 1.181 244 A CA 1.637 53.666 52.037 -0.013 0.000 0.620 244 A CB -0.597 18.397 19.000 -0.010 0.000 0.821 244 A HN 0.858 nan 8.150 nan 0.000 0.443 245 E N 0.064 120.257 120.200 -0.012 0.000 2.208 245 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 245 E C 1.745 178.336 176.600 -0.015 0.000 0.988 245 E CA 0.819 57.213 56.400 -0.010 0.000 0.828 245 E CB -0.114 29.580 29.700 -0.010 0.000 0.763 245 E HN 0.529 nan 8.360 nan 0.000 0.478 246 K N 0.710 121.097 120.400 -0.021 0.000 2.280 246 K HA -0.089 4.230 4.320 -0.001 0.000 0.202 246 K C 2.003 178.586 176.600 -0.028 0.000 1.047 246 K CA 0.831 57.101 56.287 -0.028 0.000 0.942 246 K CB 0.029 32.511 32.500 -0.031 0.000 0.739 246 K HN 0.058 nan 8.250 nan 0.000 0.457 247 R N 0.218 120.704 120.500 -0.023 0.000 2.156 247 R HA 0.013 4.352 4.340 -0.001 0.000 0.207 247 R C 1.749 178.040 176.300 -0.015 0.000 1.040 247 R CA 0.418 56.503 56.100 -0.025 0.000 1.013 247 R CB 0.189 30.474 30.300 -0.025 0.000 0.931 247 R HN 0.125 nan 8.270 nan 0.000 0.465 248 E N 0.977 121.173 120.200 -0.006 0.000 2.204 248 E HA -0.101 4.248 4.350 -0.001 0.000 0.194 248 E C 1.968 178.576 176.600 0.014 0.000 0.989 248 E CA 0.866 57.270 56.400 0.006 0.000 0.824 248 E CB 0.076 29.782 29.700 0.010 0.000 0.756 248 E HN 0.375 nan 8.360 nan 0.000 0.477 249 I N 0.981 121.554 120.570 0.004 0.000 2.193 249 I HA -0.168 4.002 4.170 -0.001 0.000 0.240 249 I C 2.359 178.474 176.117 -0.003 0.000 1.084 249 I CA 0.794 62.099 61.300 0.008 0.000 1.365 249 I CB -0.120 37.873 38.000 -0.011 0.000 1.064 249 I HN -0.041 nan 8.210 nan 0.000 0.410 250 E N 0.654 120.839 120.200 -0.025 0.000 2.265 250 E HA -0.251 4.098 4.350 -0.001 0.000 0.196 250 E C 1.879 178.480 176.600 0.002 0.000 0.996 250 E CA 0.901 57.276 56.400 -0.041 0.000 0.832 250 E CB 0.014 29.681 29.700 -0.055 0.000 0.756 250 E HN 0.513 nan 8.360 nan 0.000 0.491 251 E N 0.855 121.064 120.200 0.014 0.000 2.051 251 E HA -0.135 4.214 4.350 -0.001 0.000 0.189 251 E C 1.773 178.426 176.600 0.087 0.000 0.979 251 E CA 0.722 57.148 56.400 0.045 0.000 0.803 251 E CB 0.201 29.915 29.700 0.024 0.000 0.761 251 E HN 0.074 nan 8.360 nan 0.000 0.451 252 K N 0.376 120.817 120.400 0.068 0.000 2.057 252 K HA -0.071 4.248 4.320 -0.001 0.000 0.206 252 K C 2.323 178.979 176.600 0.094 0.000 1.050 252 K CA 0.992 57.330 56.287 0.085 0.000 0.935 252 K CB -0.072 32.482 32.500 0.090 0.000 0.715 252 K HN 0.214 nan 8.250 nan 0.000 0.439 253 L N 0.001 121.255 121.223 0.052 0.000 2.141 253 L HA -0.177 4.163 4.340 -0.001 0.000 0.209 253 L C 2.565 179.408 176.870 -0.046 0.000 1.094 253 L CA 1.168 55.988 54.840 -0.034 0.000 0.763 253 L CB -0.557 41.350 42.059 -0.254 0.000 0.908 253 L HN 0.286 nan 8.230 nan 0.000 0.437 254 H N 0.695 119.717 119.070 -0.081 0.000 2.321 254 H HA -0.220 4.336 4.556 -0.001 0.000 0.300 254 H C 2.341 177.687 175.328 0.031 0.000 1.087 254 H CA 2.088 58.109 56.048 -0.045 0.000 1.319 254 H CB 0.127 29.868 29.762 -0.035 0.000 1.379 254 H HN 0.089 nan 8.280 nan 0.000 0.501 255 K N -0.404 120.025 120.400 0.048 0.000 2.026 255 K HA -0.142 4.178 4.320 -0.001 0.000 0.208 255 K C 2.238 178.857 176.600 0.032 0.000 1.048 255 K CA 1.436 57.737 56.287 0.023 0.000 0.929 255 K CB -0.301 32.247 32.500 0.080 0.000 0.713 255 K HN 0.292 nan 8.250 nan 0.000 0.439 256 L N 0.408 121.689 121.223 0.096 0.000 1.989 256 L HA -0.101 4.238 4.340 -0.001 0.000 0.211 256 L C 1.357 178.304 176.870 0.128 0.000 1.071 256 L CA 1.668 56.589 54.840 0.136 0.000 0.749 256 L CB -0.448 41.733 42.059 0.203 0.000 0.890 256 L HN 0.108 nan 8.230 nan 0.000 0.431 257 F N -0.110 119.690 119.950 -0.250 0.000 2.707 257 F HA 0.067 4.593 4.527 -0.001 0.000 0.299 257 F C 1.674 177.322 175.800 -0.252 0.000 1.259 257 F CA 0.603 58.361 58.000 -0.405 0.000 1.437 257 F CB -1.042 37.592 39.000 -0.609 0.000 1.071 257 F HN 0.395 nan 8.300 nan 0.000 0.518 258 S N -2.158 113.539 115.700 -0.004 0.000 2.800 258 S HA 0.017 4.486 4.470 -0.001 0.000 0.266 258 S C 1.385 176.057 174.600 0.120 0.000 1.029 258 S CA -0.238 57.950 58.200 -0.020 0.000 1.302 258 S CB -0.063 63.054 63.200 -0.138 0.000 1.212 258 S HN 0.359 nan 8.310 nan 0.000 0.683 259 Q N 1.548 121.443 119.800 0.160 0.000 2.423 259 Q HA 0.255 4.594 4.340 -0.001 0.000 0.231 259 Q C -0.630 175.473 176.000 0.171 0.000 0.894 259 Q CA 0.924 56.816 55.803 0.148 0.000 0.938 259 Q CB 0.156 28.953 28.738 0.097 0.000 1.079 259 Q HN 0.411 nan 8.270 nan 0.000 0.552 260 D N 1.440 121.974 120.400 0.224 0.000 2.752 260 D HA 0.151 4.790 4.640 -0.001 0.000 0.242 260 D C -1.352 175.011 176.300 0.105 0.000 1.295 260 D CA -0.209 53.872 54.000 0.135 0.000 0.846 260 D CB 0.131 41.025 40.800 0.156 0.000 1.454 260 D HN 0.359 nan 8.370 nan 0.000 0.535 261 H N 0.871 119.884 119.070 -0.094 0.000 2.569 261 H HA 0.702 5.257 4.556 -0.001 0.000 0.357 261 H C -0.891 174.275 175.328 -0.271 0.000 1.153 261 H CA -0.874 54.991 56.048 -0.306 0.000 1.193 261 H CB 1.789 31.275 29.762 -0.459 0.000 1.602 261 H HN 0.075 nan 8.280 nan 0.000 0.523 262 L N 2.344 123.381 121.223 -0.311 0.000 2.436 262 L HA 0.291 4.630 4.340 -0.001 0.000 0.268 262 L C -0.335 176.385 176.870 -0.250 0.000 0.974 262 L CA -1.291 53.391 54.840 -0.263 0.000 0.826 262 L CB 2.703 44.630 42.059 -0.220 0.000 1.291 262 L HN 0.357 nan 8.230 nan 0.000 0.406 263 V N 4.372 124.171 119.914 -0.192 0.000 2.508 263 V HA 0.091 4.210 4.120 -0.001 0.000 0.281 263 V C 1.027 177.017 176.094 -0.173 0.000 1.041 263 V CA 0.019 62.213 62.300 -0.177 0.000 1.016 263 V CB 1.295 33.039 31.823 -0.132 0.000 0.984 263 V HN 0.593 nan 8.190 nan 0.000 0.478 264 I N 4.293 124.743 120.570 -0.200 0.000 2.628 264 I HA 0.167 4.336 4.170 -0.001 0.000 0.255 264 I C 0.221 176.270 176.117 -0.113 0.000 1.119 264 I CA 1.206 62.401 61.300 -0.176 0.000 1.448 264 I CB -0.179 37.683 38.000 -0.229 0.000 1.133 264 I HN 0.664 nan 8.210 nan 0.000 0.438 265 Y N 0.992 121.081 120.300 -0.351 0.000 2.521 265 Y HA 0.479 5.028 4.550 -0.002 0.000 0.332 265 Y C -1.253 174.522 175.900 -0.207 0.000 1.121 265 Y CA -1.347 56.575 58.100 -0.297 0.000 1.037 265 Y CB 1.347 39.493 38.460 -0.523 0.000 1.330 265 Y HN -0.135 nan 8.280 nan 0.000 0.452 266 K N 3.860 123.642 120.400 -1.031 0.000 2.501 266 K HA 0.772 5.091 4.320 -0.001 0.000 0.252 266 K C -0.621 175.549 176.600 -0.717 0.000 0.934 266 K CA -0.465 55.465 56.287 -0.594 0.000 0.797 266 K CB 2.387 34.722 32.500 -0.274 0.000 1.270 266 K HN 1.095 nan 8.250 nan 0.000 0.431 267 G N 1.246 109.922 108.800 -0.206 0.000 2.318 267 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.367 267 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.367 267 G C -1.691 173.450 174.900 0.402 0.000 1.260 267 G CA -1.044 44.110 45.100 0.090 0.000 1.055 267 G HN 0.480 nan 8.290 nan 0.000 0.484 268 Y N 0.625 121.121 120.300 0.325 0.000 2.811 268 Y HA 0.319 4.868 4.550 -0.001 0.000 0.334 268 Y C 1.063 177.207 175.900 0.408 0.000 1.247 268 Y CA 1.095 59.401 58.100 0.344 0.000 1.526 268 Y CB 0.561 39.116 38.460 0.158 0.000 1.284 268 Y HN 1.286 nan 8.280 nan 0.000 0.586 269 V N 3.460 123.263 119.914 -0.184 0.000 2.588 269 V HA 0.343 4.462 4.120 -0.001 0.000 0.304 269 V C -0.811 175.044 176.094 -0.399 0.000 1.042 269 V CA -1.199 61.048 62.300 -0.089 0.000 0.877 269 V CB 1.741 33.607 31.823 0.072 0.000 0.996 269 V HN 0.761 nan 8.190 nan 0.000 0.425 270 D N 3.738 124.069 120.400 -0.115 0.000 2.349 270 D HA 0.236 4.875 4.640 -0.001 0.000 0.266 270 D C -0.548 175.697 176.300 -0.091 0.000 1.293 270 D CA 0.728 54.731 54.000 0.004 0.000 0.926 270 D CB 0.492 41.374 40.800 0.136 0.000 1.090 270 D HN 0.869 nan 8.370 nan 0.000 0.502 271 D N 3.796 124.138 120.400 -0.095 0.000 2.738 271 D HA 0.207 4.846 4.640 -0.001 0.000 0.237 271 D C -2.015 174.249 176.300 -0.060 0.000 1.123 271 D CA -1.874 52.073 54.000 -0.088 0.000 0.856 271 D CB 2.692 43.450 40.800 -0.069 0.000 1.552 271 D HN 0.135 nan 8.370 nan 0.000 0.480 272 P HA -0.024 nan 4.420 nan 0.000 0.234 272 P C 0.814 177.996 177.300 -0.197 0.000 1.167 272 P CA 0.481 63.505 63.100 -0.127 0.000 0.763 272 P CB 0.418 32.026 31.700 -0.152 0.000 0.835 273 R N -1.059 119.371 120.500 -0.117 0.000 2.276 273 R HA 0.093 4.432 4.340 -0.001 0.000 0.196 273 R C 0.485 176.941 176.300 0.260 0.000 0.961 273 R CA -0.146 55.933 56.100 -0.035 0.000 1.024 273 R CB -0.286 30.037 30.300 0.038 0.000 0.940 273 R HN 0.211 nan 8.270 nan 0.000 0.480 274 N N 1.384 120.200 118.700 0.193 0.000 2.479 274 N HA -0.002 4.737 4.740 -0.001 0.000 0.257 274 N C 0.338 176.054 175.510 0.343 0.000 1.232 274 N CA 0.545 53.767 53.050 0.286 0.000 0.920 274 N CB 0.980 39.635 38.487 0.280 0.000 1.105 274 N HN 0.113 nan 8.380 nan 0.000 0.444 275 T N -2.937 111.835 114.554 0.362 0.000 2.742 275 T HA 0.345 4.694 4.350 -0.001 0.000 0.282 275 T C 0.325 175.272 174.700 0.411 0.000 1.025 275 T CA -0.654 61.641 62.100 0.325 0.000 1.020 275 T CB 0.926 69.928 68.868 0.223 0.000 1.317 275 T HN 0.103 nan 8.240 nan 0.000 0.538 276 D N 0.376 121.022 120.400 0.411 0.000 2.264 276 D HA 0.043 4.683 4.640 -0.001 0.000 0.208 276 D C 1.115 177.718 176.300 0.505 0.000 0.966 276 D CA 0.885 55.212 54.000 0.545 0.000 0.864 276 D CB -0.037 41.117 40.800 0.590 0.000 0.933 276 D HN 0.470 nan 8.370 nan 0.000 0.499 277 N N -0.597 118.369 118.700 0.444 0.000 2.171 277 N HA 0.293 5.032 4.740 -0.001 0.000 0.212 277 N C -0.298 175.440 175.510 0.380 0.000 1.184 277 N CA 0.073 53.391 53.050 0.447 0.000 0.888 277 N CB 1.746 40.550 38.487 0.528 0.000 1.038 277 N HN -0.011 nan 8.380 nan 0.000 0.517 278 A N 0.506 123.538 122.820 0.353 0.000 2.566 278 A HA 0.673 4.992 4.320 -0.001 0.000 0.297 278 A C -1.882 175.861 177.584 0.265 0.000 1.059 278 A CA -0.788 51.265 52.037 0.026 0.000 0.691 278 A CB 0.988 19.918 19.000 -0.118 0.000 1.282 278 A HN 0.270 nan 8.150 nan 0.000 0.401 282 T N 0.359 115.102 114.554 0.315 0.000 2.865 282 T HA 0.454 4.804 4.350 -0.001 0.000 0.294 282 T C -1.766 173.044 174.700 0.184 0.000 1.119 282 T CA -0.502 61.764 62.100 0.277 0.000 1.007 282 T CB 1.850 70.913 68.868 0.325 0.000 1.225 282 T HN 0.474 nan 8.240 nan 0.000 0.515 283 E N 1.042 121.308 120.200 0.111 0.000 2.279 283 E HA 0.645 4.994 4.350 -0.001 0.000 0.252 283 E C -1.226 175.349 176.600 -0.041 0.000 0.894 283 E CA -0.774 55.627 56.400 0.001 0.000 0.785 283 E CB 1.121 30.825 29.700 0.006 0.000 1.237 283 E HN 0.734 nan 8.360 nan 0.000 0.418 284 A N 3.789 126.503 122.820 -0.177 0.000 2.260 284 A HA 0.600 4.919 4.320 -0.001 0.000 0.308 284 A C -0.839 176.602 177.584 -0.238 0.000 1.254 284 A CA -0.495 51.383 52.037 -0.266 0.000 0.874 284 A CB 0.935 19.516 19.000 -0.698 0.000 1.153 284 A HN 0.384 nan 8.150 nan 0.000 0.527 285 V N 3.563 123.361 119.914 -0.193 0.000 2.638 285 V HA 0.349 4.469 4.120 -0.001 0.000 0.306 285 V C -0.043 175.798 176.094 -0.421 0.000 1.052 285 V CA -0.931 61.184 62.300 -0.308 0.000 0.885 285 V CB 1.960 33.596 31.823 -0.311 0.000 0.999 285 V HN 0.976 nan 8.190 nan 0.000 0.424 286 N N 3.073 121.492 118.700 -0.469 0.000 2.422 286 N HA 0.418 5.157 4.740 -0.001 0.000 0.266 286 N C -1.817 173.350 175.510 -0.570 0.000 1.007 286 N CA -0.364 52.451 53.050 -0.391 0.000 0.941 286 N CB 1.001 39.339 38.487 -0.249 0.000 1.115 286 N HN 0.622 nan 8.380 nan 0.000 0.492 287 Y N 1.948 122.109 120.300 -0.232 0.000 2.334 287 Y HA 0.225 4.774 4.550 -0.001 0.000 0.336 287 Y C -0.090 175.749 175.900 -0.102 0.000 0.960 287 Y CA -0.869 57.075 58.100 -0.260 0.000 1.164 287 Y CB 0.892 38.951 38.460 -0.668 0.000 1.155 287 Y HN 0.611 nan 8.280 nan 0.000 0.478 288 H N 1.860 120.916 119.070 -0.023 0.000 2.469 288 H HA 0.334 4.890 4.556 -0.001 0.000 0.342 288 H C -1.340 173.991 175.328 0.006 0.000 1.115 288 H CA -0.974 55.050 56.048 -0.039 0.000 1.204 288 H CB 1.397 31.105 29.762 -0.090 0.000 1.492 288 H HN 0.552 nan 8.280 nan 0.000 0.499 289 D N 3.645 123.740 120.400 -0.509 0.000 2.485 289 D HA 0.054 4.693 4.640 -0.001 0.000 0.229 289 D C 0.862 176.822 176.300 -0.567 0.000 1.101 289 D CA -0.331 53.460 54.000 -0.348 0.000 0.906 289 D CB 0.824 41.536 40.800 -0.146 0.000 1.019 289 D HN 0.734 nan 8.370 nan 0.000 0.516 290 E N 1.662 121.646 120.200 -0.359 0.000 2.077 290 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 290 E C 1.625 178.297 176.600 0.121 0.000 0.989 290 E CA 2.030 58.425 56.400 -0.009 0.000 0.800 290 E CB 0.044 29.880 29.700 0.225 0.000 0.746 290 E HN 0.496 nan 8.360 nan 0.000 0.452 291 T N -4.336 110.242 114.554 0.040 0.000 3.051 291 T HA 0.271 4.620 4.350 -0.001 0.000 0.255 291 T C 1.665 176.374 174.700 0.015 0.000 1.085 291 T CA 0.739 62.864 62.100 0.043 0.000 1.109 291 T CB 0.158 69.043 68.868 0.030 0.000 0.921 291 T HN 0.351 nan 8.240 nan 0.000 0.488 292 G N 1.329 110.115 108.800 -0.023 0.000 2.195 292 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.246 292 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.246 292 G C 0.701 175.590 174.900 -0.019 0.000 0.984 292 G CA 0.406 45.477 45.100 -0.047 0.000 0.633 292 G HN 0.558 nan 8.290 nan 0.000 0.525 293 E N -0.112 120.089 120.200 0.001 0.000 2.268 293 E HA 0.109 4.458 4.350 -0.001 0.000 0.195 293 E C 1.571 178.191 176.600 0.034 0.000 0.995 293 E CA 0.551 56.962 56.400 0.017 0.000 0.836 293 E CB 0.104 29.816 29.700 0.021 0.000 0.763 293 E HN 0.721 nan 8.360 nan 0.000 0.491 297 N N 0.873 119.614 118.700 0.070 0.000 2.376 297 N HA 0.329 5.068 4.740 -0.001 0.000 0.249 297 N C -0.238 175.326 175.510 0.090 0.000 1.140 297 N CA -0.014 53.078 53.050 0.070 0.000 0.870 297 N CB 1.315 39.832 38.487 0.051 0.000 1.124 297 N HN 0.289 nan 8.380 nan 0.000 0.505 301 E N 1.494 121.640 120.200 -0.089 0.000 2.307 301 E HA 0.607 4.956 4.350 -0.001 0.000 0.280 301 E C -0.941 175.602 176.600 -0.094 0.000 0.900 301 E CA -0.516 55.843 56.400 -0.068 0.000 0.790 301 E CB 2.130 31.797 29.700 -0.055 0.000 1.261 301 E HN 0.709 nan 8.360 nan 0.000 0.405 302 A N 2.930 125.705 122.820 -0.075 0.000 2.511 302 A HA 0.503 4.822 4.320 -0.001 0.000 0.242 302 A C 0.686 178.219 177.584 -0.086 0.000 1.069 302 A CA 0.635 52.621 52.037 -0.085 0.000 0.763 302 A CB 0.430 19.389 19.000 -0.069 0.000 1.001 302 A HN 0.619 nan 8.150 nan 0.000 0.498 303 G N 0.233 108.974 108.800 -0.098 0.000 2.634 303 G HA2 0.232 4.191 3.960 -0.001 0.000 0.255 303 G HA3 0.232 4.191 3.960 -0.001 0.000 0.255 303 G C 0.771 175.626 174.900 -0.076 0.000 1.205 303 G CA 0.345 45.392 45.100 -0.087 0.000 0.884 303 G HN 0.846 nan 8.290 nan 0.000 0.549 304 D N -0.682 119.677 120.400 -0.067 0.000 2.190 304 D HA -0.126 4.513 4.640 -0.001 0.000 0.200 304 D C 0.645 176.903 176.300 -0.070 0.000 0.992 304 D CA 1.108 55.070 54.000 -0.062 0.000 0.854 304 D CB 0.140 40.907 40.800 -0.054 0.000 0.936 304 D HN 0.349 nan 8.370 nan 0.000 0.462 305 D N -0.280 120.074 120.400 -0.077 0.000 2.424 305 D HA 0.235 4.874 4.640 -0.001 0.000 0.220 305 D C -0.278 175.960 176.300 -0.104 0.000 1.150 305 D CA -0.038 53.910 54.000 -0.087 0.000 0.831 305 D CB 0.918 41.667 40.800 -0.084 0.000 0.981 305 D HN 0.091 nan 8.370 nan 0.000 0.500 306 A N 0.076 122.834 122.820 -0.104 0.000 2.304 306 A HA 0.604 4.923 4.320 -0.001 0.000 0.314 306 A C 1.351 178.855 177.584 -0.133 0.000 1.187 306 A CA -0.449 51.513 52.037 -0.124 0.000 0.810 306 A CB 1.549 20.486 19.000 -0.106 0.000 1.183 306 A HN 0.107 nan 8.150 nan 0.000 0.487 307 G N 2.016 110.711 108.800 -0.175 0.000 2.552 307 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.216 307 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.216 307 G C 0.662 175.475 174.900 -0.146 0.000 1.240 307 G CA 0.949 45.946 45.100 -0.170 0.000 0.796 307 G HN 0.698 nan 8.290 nan 0.000 0.568 308 K N -1.827 118.454 120.400 -0.198 0.000 2.395 308 K HA 0.693 5.012 4.320 -0.001 0.000 0.245 308 K C -1.740 174.856 176.600 -0.007 0.000 1.017 308 K CA -0.800 55.441 56.287 -0.077 0.000 0.852 308 K CB 3.136 35.631 32.500 -0.009 0.000 1.311 308 K HN 0.080 nan 8.250 nan 0.000 0.452 309 V N 1.313 121.305 119.914 0.130 0.000 2.932 309 V HA 0.661 4.780 4.120 -0.001 0.000 0.307 309 V C -1.998 174.172 176.094 0.127 0.000 1.147 309 V CA -0.322 62.062 62.300 0.139 0.000 0.951 309 V CB 1.772 33.575 31.823 -0.033 0.000 1.031 309 V HN 0.882 nan 8.190 nan 0.000 0.426 310 K N 3.773 124.185 120.400 0.021 0.000 2.642 310 K HA 0.363 4.683 4.320 -0.001 0.000 0.290 310 K C -2.081 174.350 176.600 -0.281 0.000 1.006 310 K CA -0.949 55.268 56.287 -0.116 0.000 0.869 310 K CB 0.953 33.391 32.500 -0.103 0.000 1.499 310 K HN 0.516 nan 8.250 nan 0.000 0.403 311 W N 1.965 123.182 121.300 -0.138 0.000 2.345 311 W HA 0.424 5.083 4.660 -0.001 0.000 0.308 311 W C -0.163 176.199 176.519 -0.262 0.000 1.273 311 W CA -0.447 56.800 57.345 -0.163 0.000 1.243 311 W CB 1.643 31.064 29.460 -0.065 0.000 1.260 311 W HN 0.306 nan 8.180 nan 0.000 0.509 312 V N 5.845 125.660 119.914 -0.164 0.000 2.459 312 V HA 0.298 4.417 4.120 -0.001 0.000 0.295 312 V C -0.440 175.652 176.094 -0.003 0.000 1.029 312 V CA -0.783 61.368 62.300 -0.247 0.000 0.874 312 V CB 1.075 32.576 31.823 -0.536 0.000 0.985 312 V HN 0.340 nan 8.190 nan 0.000 0.438 313 D N 5.907 126.333 120.400 0.044 0.000 2.390 313 D HA 0.322 4.961 4.640 -0.001 0.000 0.249 313 D C 0.100 176.520 176.300 0.199 0.000 1.144 313 D CA 0.578 54.661 54.000 0.138 0.000 0.880 313 D CB 0.963 41.825 40.800 0.103 0.000 1.182 313 D HN 0.493 nan 8.370 nan 0.000 0.451 314 I N 2.790 123.532 120.570 0.287 0.000 2.428 314 I HA 0.232 4.401 4.170 -0.001 0.000 0.289 314 I C 0.227 176.483 176.117 0.232 0.000 1.019 314 I CA -0.325 61.170 61.300 0.325 0.000 1.351 314 I CB 0.584 38.817 38.000 0.389 0.000 1.412 314 I HN 0.463 nan 8.210 nan 0.000 0.513 315 N N 2.351 121.067 118.700 0.026 0.000 3.348 315 N HA 0.075 4.814 4.740 -0.001 0.000 0.233 315 N C -0.446 174.443 175.510 -1.035 0.000 1.440 315 N CA -0.812 52.009 53.050 -0.381 0.000 0.887 315 N CB 0.373 38.776 38.487 -0.140 0.000 1.410 315 N HN 0.456 nan 8.380 nan 0.000 0.502 316 D N -0.677 118.759 120.400 -1.608 0.000 2.378 316 D HA -0.073 4.566 4.640 -0.001 0.000 0.227 316 D C 0.370 176.329 176.300 -0.569 0.000 1.012 316 D CA 0.874 53.970 54.000 -1.508 0.000 0.905 316 D CB 0.048 40.036 40.800 -1.353 0.000 0.895 316 D HN 0.526 nan 8.370 nan 0.000 0.532 317 K N -0.429 119.741 120.400 -0.382 0.000 2.379 317 K HA 0.092 4.411 4.320 -0.001 0.000 0.194 317 K C 0.424 176.969 176.600 -0.092 0.000 1.031 317 K CA -0.542 55.641 56.287 -0.174 0.000 1.037 317 K CB 0.303 32.734 32.500 -0.114 0.000 0.824 317 K HN 0.154 nan 8.250 nan 0.000 0.516 318 L N 2.646 123.813 121.223 -0.094 0.000 2.513 318 L HA -0.040 4.299 4.340 -0.001 0.000 0.272 318 L C -0.305 176.610 176.870 0.075 0.000 1.187 318 L CA 0.886 55.741 54.840 0.026 0.000 0.895 318 L CB 0.138 42.257 42.059 0.100 0.000 1.147 318 L HN -0.097 nan 8.230 nan 0.000 0.483 319 K N 6.775 127.236 120.400 0.103 0.000 2.263 319 K HA 0.570 4.889 4.320 -0.001 0.000 0.272 319 K C -1.028 175.686 176.600 0.190 0.000 1.033 319 K CA -0.375 55.983 56.287 0.119 0.000 0.884 319 K CB 1.069 33.630 32.500 0.101 0.000 1.107 319 K HN 0.505 nan 8.250 nan 0.000 0.460 320 L N 2.028 123.357 121.223 0.177 0.000 2.309 320 L HA 0.435 4.774 4.340 -0.001 0.000 0.261 320 L C -0.381 176.576 176.870 0.144 0.000 1.021 320 L CA -1.538 53.446 54.840 0.241 0.000 0.823 320 L CB 0.920 43.165 42.059 0.310 0.000 1.366 320 L HN 0.487 nan 8.230 nan 0.000 0.423 321 Y N 1.795 122.095 120.300 0.000 0.000 2.597 321 Y HA 0.324 4.873 4.550 -0.001 0.000 0.336 321 Y C 0.863 176.541 175.900 -0.370 0.000 1.216 321 Y CA 0.735 58.732 58.100 -0.172 0.000 1.463 321 Y CB 0.567 38.908 38.460 -0.198 0.000 1.303 321 Y HN 0.857 nan 8.280 nan 0.000 0.576 322 A N 2.977 125.185 122.820 -1.020 0.000 5.391 322 A HA -0.340 3.979 4.320 -0.001 0.000 0.315 322 A C 1.229 178.498 177.584 -0.525 0.000 1.874 322 A CA 2.068 53.556 52.037 -0.915 0.000 0.714 322 A CB -2.190 16.060 19.000 -1.251 0.000 1.335 322 A HN 1.115 nan 8.150 nan 0.000 0.382 323 S N -0.389 114.994 115.700 -0.530 0.000 2.574 323 S HA 0.289 4.758 4.470 -0.001 0.000 0.242 323 S C 0.906 175.047 174.600 -0.765 0.000 0.982 323 S CA 0.623 58.497 58.200 -0.543 0.000 0.977 323 S CB -0.369 62.487 63.200 -0.574 0.000 0.814 323 S HN 0.616 nan 8.310 nan 0.000 0.464 324 H N 1.467 120.174 119.070 -0.606 0.000 2.457 324 H HA -0.080 4.475 4.556 -0.001 0.000 0.294 324 H C 2.525 177.697 175.328 -0.260 0.000 1.064 324 H CA 1.246 57.027 56.048 -0.445 0.000 1.330 324 H CB 0.171 29.918 29.762 -0.024 0.000 1.395 324 H HN 0.538 nan 8.280 nan 0.000 0.541 325 S N 0.988 116.666 115.700 -0.036 0.000 2.382 325 S HA -0.267 4.202 4.470 -0.001 0.000 0.228 325 S C 2.140 176.750 174.600 0.016 0.000 1.027 325 S CA 1.371 59.606 58.200 0.058 0.000 0.991 325 S CB -0.288 62.969 63.200 0.096 0.000 0.823 325 S HN 0.638 nan 8.310 nan 0.000 0.469 326 Q N 0.664 120.390 119.800 -0.123 0.000 2.119 326 Q HA -0.069 4.270 4.340 -0.001 0.000 0.201 326 Q C 1.903 177.907 176.000 0.007 0.000 0.972 326 Q CA 1.307 57.053 55.803 -0.096 0.000 0.847 326 Q CB -0.679 27.966 28.738 -0.155 0.000 0.903 326 Q HN 0.687 nan 8.270 nan 0.000 0.433 327 F N 0.554 120.438 119.950 -0.109 0.000 2.134 327 F HA -0.178 4.348 4.527 -0.002 0.000 0.299 327 F C 2.202 177.884 175.800 -0.195 0.000 1.097 327 F CA -0.027 57.890 58.000 -0.139 0.000 1.264 327 F CB -0.036 38.881 39.000 -0.138 0.000 1.001 327 F HN 0.134 nan 8.300 nan 0.000 0.479 328 I N 0.840 121.403 120.570 -0.012 0.000 2.286 328 I HA -0.269 3.901 4.170 -0.001 0.000 0.248 328 I C 2.318 178.322 176.117 -0.188 0.000 1.115 328 I CA 1.432 62.651 61.300 -0.135 0.000 1.392 328 I CB -1.239 36.683 38.000 -0.131 0.000 1.065 328 I HN 0.157 nan 8.210 nan 0.000 0.418 329 K N 1.209 121.413 120.400 -0.327 0.000 2.063 329 K HA -0.160 4.159 4.320 -0.001 0.000 0.208 329 K C 2.236 178.484 176.600 -0.587 0.000 1.048 329 K CA 1.238 56.960 56.287 -0.941 0.000 0.928 329 K CB -0.067 31.904 32.500 -0.881 0.000 0.713 329 K HN 0.239 nan 8.250 nan 0.000 0.442 330 L N 0.405 121.446 121.223 -0.303 0.000 2.093 330 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 330 L C 2.345 179.096 176.870 -0.198 0.000 1.085 330 L CA 0.686 55.399 54.840 -0.210 0.000 0.755 330 L CB -0.309 41.690 42.059 -0.100 0.000 0.904 330 L HN 0.035 nan 8.230 nan 0.000 0.435 331 V N 0.083 119.885 119.914 -0.186 0.000 2.343 331 V HA -0.282 3.837 4.120 -0.001 0.000 0.247 331 V C 2.759 178.753 176.094 -0.167 0.000 1.051 331 V CA 1.796 63.991 62.300 -0.174 0.000 1.036 331 V CB -0.819 30.904 31.823 -0.167 0.000 0.654 331 V HN 0.479 nan 8.190 nan 0.000 0.451 332 A N 0.049 122.768 122.820 -0.168 0.000 1.902 332 A HA -0.268 4.051 4.320 -0.001 0.000 0.217 332 A C 2.186 179.707 177.584 -0.105 0.000 1.181 332 A CA 2.115 54.099 52.037 -0.088 0.000 0.623 332 A CB -0.505 18.473 19.000 -0.037 0.000 0.818 332 A HN 0.591 nan 8.150 nan 0.000 0.443 333 E N 0.430 120.507 120.200 -0.205 0.000 2.038 333 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 333 E C 1.893 178.435 176.600 -0.097 0.000 1.000 333 E CA 2.031 58.335 56.400 -0.160 0.000 0.803 333 E CB -0.266 29.313 29.700 -0.202 0.000 0.750 333 E HN 0.603 nan 8.360 nan 0.000 0.448 334 K N -0.602 119.730 120.400 -0.115 0.000 2.211 334 K HA -0.012 4.307 4.320 -0.001 0.000 0.203 334 K C 1.767 178.319 176.600 -0.081 0.000 1.050 334 K CA 0.846 57.074 56.287 -0.099 0.000 0.945 334 K CB 0.089 32.513 32.500 -0.126 0.000 0.732 334 K HN -0.013 nan 8.250 nan 0.000 0.451 335 R N 0.802 121.253 120.500 -0.082 0.000 2.334 335 R HA -0.008 4.331 4.340 -0.001 0.000 0.216 335 R C -0.252 176.165 176.300 0.194 0.000 0.905 335 R CA 0.227 56.303 56.100 -0.038 0.000 1.064 335 R CB -0.325 29.825 30.300 -0.250 0.000 1.046 335 R HN 0.170 nan 8.270 nan 0.000 0.508 336 D N -0.017 120.460 120.400 0.130 0.000 2.723 336 D HA -0.170 4.469 4.640 -0.001 0.000 0.236 336 D C -0.805 175.666 176.300 0.285 0.000 1.138 336 D CA 0.858 54.952 54.000 0.158 0.000 0.676 336 D CB -0.763 40.111 40.800 0.125 0.000 1.069 336 D HN 0.371 nan 8.370 nan 0.000 0.430 337 A N 0.383 123.398 122.820 0.325 0.000 2.269 337 A HA 0.573 4.892 4.320 -0.001 0.000 0.319 337 A C 0.108 177.892 177.584 0.333 0.000 1.110 337 A CA -0.275 52.041 52.037 0.464 0.000 0.847 337 A CB 0.620 19.866 19.000 0.411 0.000 1.161 337 A HN 0.483 nan 8.150 nan 0.000 0.497 338 H N -0.113 119.136 119.070 0.299 0.000 2.972 338 H HA 0.074 4.629 4.556 -0.001 0.000 0.343 338 H C 0.363 175.856 175.328 0.276 0.000 1.054 338 H CA 1.349 57.517 56.048 0.200 0.000 1.412 338 H CB 0.261 30.106 29.762 0.138 0.000 1.385 338 H HN 0.726 nan 8.280 nan 0.000 0.600 339 W N 2.468 123.240 121.300 -0.881 0.000 5.029 339 W HA 0.141 4.800 4.660 -0.002 0.000 0.184 339 W C -0.407 175.717 176.519 -0.660 0.000 1.092 339 W CA 0.169 57.162 57.345 -0.586 0.000 2.098 339 W CB 0.281 29.593 29.460 -0.248 0.000 0.777 339 W HN 0.474 nan 8.180 nan 0.000 1.010 340 S N 3.171 118.602 115.700 -0.448 0.000 2.519 340 S HA -0.039 4.431 4.470 -0.001 0.000 0.310 340 S C 0.566 175.011 174.600 -0.259 0.000 1.201 340 S CA 0.466 58.480 58.200 -0.309 0.000 1.179 340 S CB 1.216 64.382 63.200 -0.056 0.000 1.104 340 S HN 0.236 nan 8.310 nan 0.000 0.527 341 E N 2.596 122.651 120.200 -0.241 0.000 2.076 341 E HA -0.033 4.317 4.350 -0.001 0.000 0.190 341 E C -0.269 176.346 176.600 0.026 0.000 0.979 341 E CA 1.059 57.428 56.400 -0.052 0.000 0.807 341 E CB 0.325 29.986 29.700 -0.066 0.000 0.761 341 E HN 0.551 nan 8.360 nan 0.000 0.454 342 D N -0.729 119.660 120.400 -0.019 0.000 2.549 342 D HA 0.077 4.716 4.640 -0.001 0.000 0.251 342 D C 0.223 176.528 176.300 0.009 0.000 1.153 342 D CA 0.075 54.081 54.000 0.011 0.000 0.861 342 D CB 1.873 42.670 40.800 -0.004 0.000 1.207 342 D HN 0.086 nan 8.370 nan 0.000 0.543 343 S N 1.721 117.441 115.700 0.034 0.000 2.423 343 S HA -0.135 4.335 4.470 -0.001 0.000 0.231 343 S C 0.679 175.301 174.600 0.037 0.000 1.014 343 S CA 0.463 58.688 58.200 0.042 0.000 0.965 343 S CB -0.160 63.076 63.200 0.060 0.000 0.785 343 S HN 0.660 nan 8.310 nan 0.000 0.495 344 E N -0.375 119.832 120.200 0.011 0.000 2.957 344 E HA -0.213 4.136 4.350 -0.001 0.000 0.287 344 E C 0.856 177.423 176.600 -0.055 0.000 0.976 344 E CA 0.392 56.777 56.400 -0.024 0.000 0.907 344 E CB -1.957 27.737 29.700 -0.011 0.000 1.456 344 E HN 0.710 nan 8.360 nan 0.000 0.421 345 A N 0.436 123.255 122.820 -0.001 0.000 2.066 345 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 345 A C 1.807 179.361 177.584 -0.050 0.000 1.157 345 A CA 1.247 53.310 52.037 0.043 0.000 0.670 345 A CB 0.028 19.073 19.000 0.075 0.000 0.804 345 A HN 0.286 nan 8.150 nan 0.000 0.453 346 D N -0.596 119.757 120.400 -0.078 0.000 2.378 346 D HA -0.065 4.574 4.640 -0.001 0.000 0.222 346 D C 1.008 177.210 176.300 -0.164 0.000 0.980 346 D CA 0.648 54.600 54.000 -0.081 0.000 0.907 346 D CB -0.183 40.585 40.800 -0.052 0.000 0.899 346 D HN 0.433 nan 8.370 nan 0.000 0.527 347 C N -0.023 119.064 119.300 -0.355 0.000 2.576 347 C HA 0.078 4.537 4.460 -0.001 0.000 0.267 347 C C 1.410 176.013 174.990 -0.644 0.000 1.364 347 C CA -0.016 58.694 59.018 -0.513 0.000 1.723 347 C CB -0.995 26.365 27.740 -0.634 0.000 1.778 347 C HN 0.422 nan 8.230 nan 0.000 0.572 348 H N -2.085 116.989 119.070 0.007 0.000 3.899 348 H HA 0.213 4.768 4.556 -0.001 0.000 0.260 348 H C 2.115 177.447 175.328 0.006 0.000 1.122 348 H CA 0.719 56.771 56.048 0.006 0.000 1.165 348 H CB -0.782 28.985 29.762 0.007 0.000 1.503 348 H HN 0.294 nan 8.280 nan 0.000 0.671 349 A N 2.028 124.888 122.820 0.067 0.000 2.104 349 A HA -0.065 4.255 4.320 -0.001 0.000 0.223 349 A C 1.215 178.820 177.584 0.036 0.000 1.164 349 A CA 1.333 53.398 52.037 0.046 0.000 0.659 349 A CB -0.564 18.445 19.000 0.015 0.000 0.808 349 A HN 0.349 nan 8.150 nan 0.000 0.465 350 L N 0.000 121.242 121.223 0.031 0.000 2.949 350 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 350 L CA 0.000 54.854 54.840 0.024 0.000 0.813 350 L CB 0.000 42.076 42.059 0.028 0.000 0.961 350 L HN 0.000 nan 8.230 nan 0.000 0.502