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 2ibn_1_A DATA FIRST_RESID 36 DATA SEQUENCE SXDRVFTTYK LXHTHQTVDF VRSKHAQFGG FSYKKXTVXE AVDLLDGLVD DATA SEQUENCE ESDXXXDFPN SFHAFQTAEG IRKAHPDKDW FHLVGLLHDL GKVLALFGEP DATA SEQUENCE QWAVVGDTFP VGCRPQASVV FCDSTFQDNP DLQDPRYSTE LGXYQPHCGL DATA SEQUENCE DRVLXSWGHD EYXYQVXKFN KFSLPPEAFY XIRFHSFYPW HTGRDYQQLC DATA SEQUENCE SQQDLAXLPW VREFNKFDLX XXXXXLPDVD KLRPYYQGLI DKYCPGILSW 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 36 S HA 0.000 nan 4.470 nan 0.000 0.327 36 S C 0.000 174.650 174.600 0.084 0.000 1.055 36 S CA 0.000 58.249 58.200 0.082 0.000 1.107 36 S CB 0.000 63.278 63.200 0.130 0.000 0.593 39 R N 1.381 121.921 120.500 0.066 0.000 2.073 39 R HA -0.004 4.338 4.340 0.004 0.000 0.229 39 R C 1.977 178.317 176.300 0.068 0.000 1.120 39 R CA 1.186 57.318 56.100 0.054 0.000 0.967 39 R CB 0.042 30.358 30.300 0.027 0.000 0.862 39 R HN -0.063 nan 8.270 nan 0.000 0.436 40 V N 0.937 120.916 119.914 0.109 0.000 2.255 40 V HA -0.287 3.836 4.120 0.004 0.000 0.247 40 V C 2.020 178.288 176.094 0.291 0.000 1.051 40 V CA 2.106 64.510 62.300 0.172 0.000 1.018 40 V CB -0.670 31.312 31.823 0.266 0.000 0.641 40 V HN 0.312 nan 8.190 nan 0.000 0.445 41 F N 1.304 121.327 119.950 0.122 0.000 2.069 41 F HA -0.255 4.274 4.527 0.004 0.000 0.298 41 F C 2.525 178.287 175.800 -0.064 0.000 1.113 41 F CA 2.428 60.370 58.000 -0.096 0.000 1.214 41 F CB -0.565 38.190 39.000 -0.408 0.000 0.978 41 F HN 0.132 nan 8.300 nan 0.000 0.474 42 T N -0.593 114.038 114.554 0.128 0.000 2.759 42 T HA -0.197 4.156 4.350 0.004 0.000 0.269 42 T C 1.826 176.473 174.700 -0.088 0.000 1.042 42 T CA 1.953 64.064 62.100 0.019 0.000 1.140 42 T CB -0.732 68.171 68.868 0.059 0.000 0.864 42 T HN 0.336 nan 8.240 nan 0.000 0.455 43 T N 1.111 115.616 114.554 -0.081 0.000 2.684 43 T HA -0.128 4.224 4.350 0.004 0.000 0.267 43 T C 1.649 176.193 174.700 -0.261 0.000 1.036 43 T CA 1.373 63.388 62.100 -0.142 0.000 1.148 43 T CB -0.530 68.198 68.868 -0.233 0.000 0.863 43 T HN 0.423 nan 8.240 nan 0.000 0.436 44 Y N 1.202 121.371 120.300 -0.219 0.000 2.314 44 Y HA 0.082 4.634 4.550 0.005 0.000 0.293 44 Y C 2.474 177.935 175.900 -0.731 0.000 1.129 44 Y CA 0.462 58.268 58.100 -0.489 0.000 1.201 44 Y CB -0.282 37.984 38.460 -0.324 0.000 0.999 44 Y HN 0.106 nan 8.280 nan 0.000 0.541 45 K N 0.459 120.563 120.400 -0.493 0.000 2.032 45 K HA -0.140 4.182 4.320 0.004 0.000 0.209 45 K C 0.742 177.068 176.600 -0.457 0.000 1.048 45 K CA 0.711 56.705 56.287 -0.489 0.000 0.927 45 K CB -0.439 31.825 32.500 -0.394 0.000 0.712 45 K HN 0.162 nan 8.250 nan 0.000 0.441 49 T N 0.065 114.337 114.554 -0.471 0.000 2.809 49 T HA -0.058 4.295 4.350 0.004 0.000 0.260 49 T C 1.386 175.758 174.700 -0.546 0.000 1.039 49 T CA 1.204 62.966 62.100 -0.562 0.000 1.141 49 T CB -0.050 68.301 68.868 -0.862 0.000 0.869 49 T HN 0.436 nan 8.240 nan 0.000 0.437 50 H N 0.823 119.635 119.070 -0.431 0.000 2.595 50 H HA 0.261 4.819 4.556 0.004 0.000 0.265 50 H C 0.730 175.807 175.328 -0.418 0.000 0.953 50 H CA 0.252 55.999 56.048 -0.501 0.000 1.197 50 H CB 0.243 29.425 29.762 -0.967 0.000 1.438 50 H HN 0.348 nan 8.280 nan 0.000 0.531 51 Q N 2.701 122.432 119.800 -0.116 0.000 2.534 51 Q HA 0.106 4.448 4.340 0.004 0.000 0.223 51 Q C 0.321 176.447 176.000 0.209 0.000 1.239 51 Q CA 0.006 55.860 55.803 0.084 0.000 0.936 51 Q CB 0.330 29.231 28.738 0.271 0.000 1.457 51 Q HN 0.353 nan 8.270 nan 0.000 0.547 52 T N -3.295 111.395 114.554 0.227 0.000 2.937 52 T HA 0.340 4.693 4.350 0.004 0.000 0.283 52 T C 1.508 176.270 174.700 0.104 0.000 1.012 52 T CA -0.825 61.363 62.100 0.146 0.000 0.997 52 T CB 1.050 70.003 68.868 0.141 0.000 1.136 52 T HN 0.125 nan 8.240 nan 0.000 0.551 53 V N 1.242 121.096 119.914 -0.100 0.000 2.231 53 V HA -0.210 3.912 4.120 0.004 0.000 0.248 53 V C 2.520 178.587 176.094 -0.046 0.000 1.054 53 V CA 2.349 64.544 62.300 -0.175 0.000 1.015 53 V CB -0.885 30.647 31.823 -0.485 0.000 0.638 53 V HN 0.884 nan 8.190 nan 0.000 0.444 54 D N -0.604 119.805 120.400 0.016 0.000 2.133 54 D HA -0.217 4.426 4.640 0.004 0.000 0.195 54 D C 1.881 178.216 176.300 0.058 0.000 0.997 54 D CA 1.619 55.645 54.000 0.043 0.000 0.840 54 D CB -0.433 40.417 40.800 0.084 0.000 0.947 54 D HN 0.492 nan 8.370 nan 0.000 0.452 55 F N 1.365 121.325 119.950 0.018 0.000 2.095 55 F HA -0.223 4.307 4.527 0.004 0.000 0.298 55 F C 2.179 177.980 175.800 0.001 0.000 1.104 55 F CA 1.136 59.167 58.000 0.052 0.000 1.232 55 F CB -0.223 38.870 39.000 0.155 0.000 0.987 55 F HN -0.199 nan 8.300 nan 0.000 0.475 56 V N 0.740 120.668 119.914 0.025 0.000 2.358 56 V HA -0.239 3.883 4.120 0.004 0.000 0.246 56 V C 2.471 178.406 176.094 -0.264 0.000 1.047 56 V CA 2.111 64.364 62.300 -0.078 0.000 1.035 56 V CB -0.678 31.182 31.823 0.061 0.000 0.658 56 V HN 0.256 nan 8.190 nan 0.000 0.452 57 R N -0.025 120.332 120.500 -0.238 0.000 2.081 57 R HA -0.132 4.210 4.340 0.004 0.000 0.235 57 R C 2.603 178.767 176.300 -0.226 0.000 1.131 57 R CA 1.685 57.637 56.100 -0.246 0.000 0.960 57 R CB -0.499 29.706 30.300 -0.158 0.000 0.856 57 R HN 0.421 nan 8.270 nan 0.000 0.436 58 S N 0.542 116.090 115.700 -0.254 0.000 2.383 58 S HA -0.100 4.373 4.470 0.004 0.000 0.229 58 S C 1.665 176.016 174.600 -0.415 0.000 1.030 58 S CA 1.153 59.182 58.200 -0.285 0.000 1.002 58 S CB 0.005 63.045 63.200 -0.266 0.000 0.829 58 S HN 0.211 nan 8.310 nan 0.000 0.467 59 K N 0.667 120.690 120.400 -0.629 0.000 2.167 59 K HA 0.051 4.374 4.320 0.004 0.000 0.203 59 K C 1.791 177.883 176.600 -0.846 0.000 1.052 59 K CA 0.863 56.614 56.287 -0.894 0.000 0.956 59 K CB -0.524 31.021 32.500 -1.592 0.000 0.735 59 K HN 0.599 nan 8.250 nan 0.000 0.451 60 H N 0.284 118.902 119.070 -0.753 0.000 2.387 60 H HA -0.067 4.492 4.556 0.005 0.000 0.299 60 H C 1.942 177.094 175.328 -0.294 0.000 1.090 60 H CA 1.143 56.934 56.048 -0.428 0.000 1.332 60 H CB 0.276 29.925 29.762 -0.187 0.000 1.386 60 H HN 0.203 nan 8.280 nan 0.000 0.516 61 A N 0.895 123.613 122.820 -0.170 0.000 1.873 61 A HA -0.191 4.132 4.320 0.004 0.000 0.215 61 A C 2.292 179.718 177.584 -0.264 0.000 1.186 61 A CA 1.416 53.345 52.037 -0.180 0.000 0.616 61 A CB -0.576 18.328 19.000 -0.161 0.000 0.823 61 A HN 0.404 nan 8.150 nan 0.000 0.442 62 Q N -1.684 117.902 119.800 -0.357 0.000 2.135 62 Q HA -0.160 4.183 4.340 0.004 0.000 0.204 62 Q C 1.034 176.660 176.000 -0.623 0.000 0.981 62 Q CA 1.798 57.289 55.803 -0.520 0.000 0.856 62 Q CB -0.113 28.216 28.738 -0.682 0.000 0.902 62 Q HN 0.676 nan 8.270 nan 0.000 0.425 63 F N -1.925 117.884 119.950 -0.234 0.000 2.695 63 F HA 0.304 4.833 4.527 0.004 0.000 0.303 63 F C 1.777 177.270 175.800 -0.513 0.000 1.091 63 F CA 0.283 58.193 58.000 -0.150 0.000 1.300 63 F CB 0.411 39.456 39.000 0.075 0.000 1.071 63 F HN 0.079 nan 8.300 nan 0.000 0.578 64 G N -0.096 108.468 108.800 -0.394 0.000 2.679 64 G HA2 0.000 3.963 3.960 0.004 0.000 0.212 64 G HA3 0.000 3.963 3.960 0.004 0.000 0.212 64 G C 1.811 176.287 174.900 -0.706 0.000 1.137 64 G CA 0.760 45.529 45.100 -0.551 0.000 0.787 64 G HN 0.470 nan 8.290 nan 0.000 0.534 65 G N -0.384 108.049 108.800 -0.611 0.000 2.744 65 G HA2 0.263 4.226 3.960 0.004 0.000 0.211 65 G HA3 0.263 4.226 3.960 0.004 0.000 0.211 65 G C 0.504 175.164 174.900 -0.399 0.000 1.146 65 G CA -0.317 44.537 45.100 -0.410 0.000 0.787 65 G HN 0.303 nan 8.290 nan 0.000 0.534 66 F N 0.949 120.794 119.950 -0.175 0.000 3.039 66 F HA -0.214 4.315 4.527 0.004 0.000 0.287 66 F C 1.428 177.197 175.800 -0.052 0.000 0.956 66 F CA 0.596 58.513 58.000 -0.138 0.000 0.971 66 F CB -2.347 36.308 39.000 -0.575 0.000 0.943 66 F HN 0.267 nan 8.300 nan 0.000 0.766 67 S N -3.350 112.364 115.700 0.024 0.000 2.754 67 S HA 0.290 4.763 4.470 0.004 0.000 0.247 67 S C 0.955 175.461 174.600 -0.157 0.000 1.031 67 S CA -0.418 57.751 58.200 -0.052 0.000 1.014 67 S CB -0.213 62.900 63.200 -0.145 0.000 0.918 67 S HN 0.406 nan 8.310 nan 0.000 0.519 68 Y N 2.058 122.311 120.300 -0.079 0.000 2.243 68 Y HA 0.385 4.937 4.550 0.004 0.000 0.293 68 Y C 1.147 176.894 175.900 -0.255 0.000 1.124 68 Y CA 0.803 58.718 58.100 -0.308 0.000 1.159 68 Y CB 0.245 38.252 38.460 -0.755 0.000 1.008 68 Y HN 0.252 nan 8.280 nan 0.000 0.527 69 K N -0.252 120.228 120.400 0.134 0.000 2.542 69 K HA 0.275 4.598 4.320 0.004 0.000 0.259 69 K C -1.221 175.588 176.600 0.348 0.000 0.932 69 K CA -0.795 55.609 56.287 0.195 0.000 0.820 69 K CB 1.350 33.965 32.500 0.192 0.000 1.345 69 K HN -0.330 nan 8.250 nan 0.000 0.432 76 A N 1.556 124.259 122.820 -0.195 0.000 1.877 76 A HA -0.125 4.198 4.320 0.004 0.000 0.216 76 A C 2.298 179.753 177.584 -0.215 0.000 1.186 76 A CA 1.825 53.646 52.037 -0.359 0.000 0.620 76 A CB -0.745 17.892 19.000 -0.604 0.000 0.822 76 A HN 0.080 nan 8.150 nan 0.000 0.443 77 V N 0.896 120.730 119.914 -0.134 0.000 2.252 77 V HA -0.304 3.818 4.120 0.004 0.000 0.249 77 V C 2.170 178.213 176.094 -0.084 0.000 1.056 77 V CA 2.474 64.699 62.300 -0.126 0.000 1.022 77 V CB -0.869 30.862 31.823 -0.154 0.000 0.641 77 V HN 0.527 nan 8.190 nan 0.000 0.445 78 D N -0.355 120.013 120.400 -0.053 0.000 2.178 78 D HA -0.077 4.565 4.640 0.004 0.000 0.202 78 D C 2.145 178.411 176.300 -0.057 0.000 0.974 78 D CA 0.831 54.806 54.000 -0.040 0.000 0.841 78 D CB -0.171 40.619 40.800 -0.016 0.000 0.953 78 D HN 0.330 nan 8.370 nan 0.000 0.478 79 L N 0.258 121.429 121.223 -0.086 0.000 2.131 79 L HA -0.103 4.239 4.340 0.004 0.000 0.210 79 L C 2.063 178.881 176.870 -0.088 0.000 1.092 79 L CA 0.701 55.487 54.840 -0.090 0.000 0.759 79 L CB -0.211 41.766 42.059 -0.137 0.000 0.903 79 L HN 0.060 nan 8.230 nan 0.000 0.435 80 L N -0.865 120.299 121.223 -0.099 0.000 2.599 80 L HA -0.086 4.256 4.340 0.004 0.000 0.230 80 L C 1.635 178.492 176.870 -0.022 0.000 1.141 80 L CA -0.145 54.649 54.840 -0.076 0.000 0.877 80 L CB -0.473 41.531 42.059 -0.091 0.000 1.009 80 L HN 0.169 nan 8.230 nan 0.000 0.447 81 D N 1.249 121.634 120.400 -0.025 0.000 2.158 81 D HA -0.148 4.494 4.640 0.004 0.000 0.197 81 D C 1.736 178.069 176.300 0.056 0.000 0.995 81 D CA 1.461 55.471 54.000 0.016 0.000 0.846 81 D CB -0.043 40.755 40.800 -0.005 0.000 0.941 81 D HN 0.329 nan 8.370 nan 0.000 0.456 82 G N -0.121 108.690 108.800 0.018 0.000 3.882 82 G HA2 0.390 4.352 3.960 0.004 0.000 0.283 82 G HA3 0.390 4.352 3.960 0.004 0.000 0.283 82 G C -0.557 174.340 174.900 -0.004 0.000 1.283 82 G CA -0.191 44.920 45.100 0.017 0.000 1.402 82 G HN 0.076 nan 8.290 nan 0.000 0.618 83 L N 0.646 121.871 121.223 0.004 0.000 2.528 83 L HA 0.531 4.873 4.340 0.004 0.000 0.267 83 L C -1.046 175.817 176.870 -0.012 0.000 0.961 83 L CA -0.631 54.194 54.840 -0.026 0.000 0.866 83 L CB 2.346 44.363 42.059 -0.069 0.000 1.248 83 L HN -0.083 nan 8.230 nan 0.000 0.404 84 V N 3.819 123.716 119.914 -0.028 0.000 2.394 84 V HA 0.361 4.483 4.120 0.004 0.000 0.282 84 V C -0.365 175.679 176.094 -0.083 0.000 1.031 84 V CA -0.630 61.640 62.300 -0.050 0.000 0.881 84 V CB 1.618 33.419 31.823 -0.035 0.000 0.982 84 V HN 0.706 nan 8.190 nan 0.000 0.451 85 D N 3.775 124.105 120.400 -0.117 0.000 2.338 85 D HA 0.097 4.740 4.640 0.004 0.000 0.255 85 D C 0.902 177.135 176.300 -0.112 0.000 1.237 85 D CA 0.055 53.975 54.000 -0.132 0.000 0.883 85 D CB 1.189 41.890 40.800 -0.164 0.000 1.087 85 D HN 0.647 nan 8.370 nan 0.000 0.485 86 E N 1.164 121.305 120.200 -0.099 0.000 2.502 86 E HA -0.060 4.293 4.350 0.004 0.000 0.194 86 E C 1.342 177.893 176.600 -0.082 0.000 1.062 86 E CA 0.115 56.471 56.400 -0.074 0.000 0.867 86 E CB 0.265 29.931 29.700 -0.057 0.000 0.888 86 E HN 0.419 nan 8.360 nan 0.000 0.510 87 S N 0.450 116.083 115.700 -0.112 0.000 2.556 87 S HA -0.045 4.427 4.470 0.004 0.000 0.216 87 S C 0.519 175.114 174.600 -0.008 0.000 0.970 87 S CA -0.183 57.947 58.200 -0.117 0.000 0.912 87 S CB -0.279 62.789 63.200 -0.220 0.000 0.790 87 S HN 0.196 nan 8.310 nan 0.000 0.504 93 F N -0.434 119.514 119.950 -0.003 0.000 2.380 93 F HA 0.811 5.341 4.527 0.005 0.000 0.319 93 F C -2.112 173.755 175.800 0.112 0.000 1.113 93 F CA -1.859 56.145 58.000 0.008 0.000 1.056 93 F CB -0.681 38.256 39.000 -0.105 0.000 1.289 93 F HN -0.035 nan 8.300 nan 0.000 0.515 94 P HA 0.043 nan 4.420 nan 0.000 0.265 94 P C -0.120 177.468 177.300 0.481 0.000 1.193 94 P CA 0.266 63.621 63.100 0.424 0.000 0.765 94 P CB 0.526 32.522 31.700 0.494 0.000 0.823 95 N N 1.866 120.697 118.700 0.218 0.000 2.364 95 N HA -0.175 4.568 4.740 0.004 0.000 0.183 95 N C 1.520 177.176 175.510 0.244 0.000 1.022 95 N CA 1.529 54.692 53.050 0.189 0.000 0.883 95 N CB -0.149 38.361 38.487 0.038 0.000 0.965 95 N HN 0.375 nan 8.380 nan 0.000 0.438 96 S N -0.797 115.000 115.700 0.161 0.000 2.383 96 S HA -0.149 4.323 4.470 0.004 0.000 0.229 96 S C 1.782 176.451 174.600 0.116 0.000 1.030 96 S CA 0.836 59.056 58.200 0.034 0.000 1.002 96 S CB -0.912 62.227 63.200 -0.103 0.000 0.829 96 S HN 0.298 nan 8.310 nan 0.000 0.467 97 F N 1.943 122.089 119.950 0.325 0.000 2.171 97 F HA 0.003 4.531 4.527 0.001 0.000 0.300 97 F C 2.673 178.683 175.800 0.351 0.000 1.090 97 F CA 1.456 59.637 58.000 0.301 0.000 1.293 97 F CB -1.030 38.037 39.000 0.112 0.000 1.013 97 F HN 0.353 nan 8.300 nan 0.000 0.486 98 H N 0.125 119.527 119.070 0.555 0.000 2.387 98 H HA -0.114 4.444 4.556 0.004 0.000 0.299 98 H C 2.117 177.587 175.328 0.236 0.000 1.099 98 H CA 1.402 57.699 56.048 0.415 0.000 1.315 98 H CB -0.315 29.655 29.762 0.346 0.000 1.380 98 H HN 0.137 nan 8.280 nan 0.000 0.513 99 A N 0.097 122.906 122.820 -0.018 0.000 1.865 99 A HA -0.151 4.172 4.320 0.004 0.000 0.217 99 A C 2.226 179.613 177.584 -0.330 0.000 1.191 99 A CA 1.730 53.612 52.037 -0.259 0.000 0.623 99 A CB -1.253 17.518 19.000 -0.382 0.000 0.826 99 A HN 0.460 nan 8.150 nan 0.000 0.444 100 F N 0.126 119.994 119.950 -0.136 0.000 2.102 100 F HA -0.205 4.326 4.527 0.007 0.000 0.298 100 F C 2.797 178.548 175.800 -0.082 0.000 1.105 100 F CA 1.825 59.723 58.000 -0.171 0.000 1.239 100 F CB -0.725 38.217 39.000 -0.097 0.000 0.991 100 F HN 0.284 nan 8.300 nan 0.000 0.474 101 Q N -0.322 119.588 119.800 0.183 0.000 2.077 101 Q HA -0.197 4.145 4.340 0.004 0.000 0.206 101 Q C 2.190 178.220 176.000 0.051 0.000 0.989 101 Q CA 2.334 58.218 55.803 0.135 0.000 0.853 101 Q CB -0.715 28.147 28.738 0.206 0.000 0.907 101 Q HN 0.385 nan 8.270 nan 0.000 0.418 102 T N 0.917 115.444 114.554 -0.044 0.000 2.708 102 T HA -0.159 4.194 4.350 0.004 0.000 0.266 102 T C 1.926 176.563 174.700 -0.105 0.000 1.037 102 T CA 1.283 63.324 62.100 -0.097 0.000 1.146 102 T CB -0.361 68.385 68.868 -0.204 0.000 0.865 102 T HN 0.414 nan 8.240 nan 0.000 0.435 103 A N 1.703 124.458 122.820 -0.109 0.000 1.908 103 A HA -0.142 4.181 4.320 0.004 0.000 0.218 103 A C 2.320 179.898 177.584 -0.009 0.000 1.181 103 A CA 1.331 53.320 52.037 -0.080 0.000 0.627 103 A CB -0.392 18.447 19.000 -0.270 0.000 0.818 103 A HN 0.328 nan 8.150 nan 0.000 0.445 104 E N -0.526 119.692 120.200 0.029 0.000 2.152 104 E HA -0.080 4.272 4.350 0.004 0.000 0.192 104 E C 2.160 178.722 176.600 -0.062 0.000 0.983 104 E CA 0.953 57.370 56.400 0.029 0.000 0.818 104 E CB -0.575 29.177 29.700 0.087 0.000 0.758 104 E HN 0.586 nan 8.360 nan 0.000 0.467 105 G N 1.326 110.096 108.800 -0.050 0.000 2.404 105 G HA2 -0.200 3.762 3.960 0.004 0.000 0.215 105 G HA3 -0.200 3.762 3.960 0.004 0.000 0.215 105 G C 1.754 176.446 174.900 -0.347 0.000 1.174 105 G CA 0.437 45.536 45.100 -0.002 0.000 0.780 105 G HN 0.180 nan 8.290 nan 0.000 0.537 106 I N 0.168 120.302 120.570 -0.726 0.000 2.226 106 I HA -0.157 4.016 4.170 0.004 0.000 0.245 106 I C 2.814 178.621 176.117 -0.517 0.000 1.100 106 I CA 1.182 61.807 61.300 -1.125 0.000 1.374 106 I CB -0.204 37.164 38.000 -1.054 0.000 1.057 106 I HN 0.104 nan 8.210 nan 0.000 0.413 107 R N 1.373 121.624 120.500 -0.415 0.000 2.096 107 R HA -0.210 4.133 4.340 0.004 0.000 0.235 107 R C 2.317 178.425 176.300 -0.320 0.000 1.127 107 R CA 1.514 57.252 56.100 -0.604 0.000 0.968 107 R CB -0.108 29.738 30.300 -0.757 0.000 0.861 107 R HN 0.251 nan 8.270 nan 0.000 0.440 108 K N -0.347 119.924 120.400 -0.215 0.000 2.057 108 K HA -0.086 4.237 4.320 0.004 0.000 0.206 108 K C 1.643 178.186 176.600 -0.094 0.000 1.050 108 K CA 1.452 57.668 56.287 -0.119 0.000 0.935 108 K CB -0.030 32.437 32.500 -0.055 0.000 0.715 108 K HN 0.248 nan 8.250 nan 0.000 0.439 109 A N -0.257 122.495 122.820 -0.113 0.000 2.132 109 A HA 0.009 4.332 4.320 0.004 0.000 0.213 109 A C 0.214 177.560 177.584 -0.396 0.000 1.154 109 A CA 0.408 52.351 52.037 -0.157 0.000 0.753 109 A CB 0.070 19.094 19.000 0.040 0.000 0.826 109 A HN 0.355 nan 8.150 nan 0.000 0.469 110 H N -1.143 117.903 119.070 -0.040 0.000 2.597 110 H HA 0.161 4.719 4.556 0.004 0.000 0.225 110 H C -2.271 173.156 175.328 0.165 0.000 1.422 110 H CA -1.203 54.891 56.048 0.075 0.000 1.335 110 H CB 0.666 30.510 29.762 0.136 0.000 1.783 110 H HN 0.276 nan 8.280 nan 0.000 0.513 111 P HA -0.133 nan 4.420 nan 0.000 0.218 111 P C 1.261 178.722 177.300 0.270 0.000 1.149 111 P CA 1.234 64.423 63.100 0.149 0.000 0.817 111 P CB 0.312 32.028 31.700 0.025 0.000 0.785 112 D N -1.418 119.099 120.400 0.195 0.000 2.340 112 D HA -0.037 4.606 4.640 0.004 0.000 0.220 112 D C 0.175 176.537 176.300 0.103 0.000 1.039 112 D CA 0.381 54.472 54.000 0.151 0.000 0.866 112 D CB -0.201 40.672 40.800 0.122 0.000 0.913 112 D HN 0.038 nan 8.370 nan 0.000 0.523 113 K N 2.361 122.785 120.400 0.040 0.000 2.319 113 K HA 0.072 4.395 4.320 0.004 0.000 0.237 113 K C 0.583 176.729 176.600 -0.757 0.000 1.113 113 K CA -0.222 55.925 56.287 -0.233 0.000 1.072 113 K CB 1.030 33.423 32.500 -0.179 0.000 1.734 113 K HN 0.145 nan 8.250 nan 0.000 0.429 114 D N 1.786 121.892 120.400 -0.489 0.000 2.117 114 D HA -0.228 4.414 4.640 0.004 0.000 0.197 114 D C 1.572 177.651 176.300 -0.368 0.000 0.987 114 D CA 0.946 54.630 54.000 -0.527 0.000 0.829 114 D CB -0.373 40.449 40.800 0.036 0.000 0.961 114 D HN 0.595 nan 8.370 nan 0.000 0.460 115 W N 0.025 121.201 121.300 -0.207 0.000 2.364 115 W HA -0.146 4.517 4.660 0.004 0.000 0.281 115 W C 1.501 177.922 176.519 -0.164 0.000 1.219 115 W CA 0.073 57.143 57.345 -0.459 0.000 1.220 115 W CB -1.245 27.863 29.460 -0.587 0.000 1.127 115 W HN -0.151 nan 8.180 nan 0.000 0.556 116 F N 2.426 121.664 119.950 -1.187 0.000 2.234 116 F HA 0.009 4.539 4.527 0.005 0.000 0.296 116 F C 2.526 178.146 175.800 -0.300 0.000 1.089 116 F CA 1.244 58.656 58.000 -0.979 0.000 1.343 116 F CB -1.042 37.142 39.000 -1.360 0.000 1.040 116 F HN -0.045 nan 8.300 nan 0.000 0.498 117 H N -1.174 117.806 119.070 -0.149 0.000 2.352 117 H HA -0.188 4.371 4.556 0.004 0.000 0.299 117 H C 2.081 177.483 175.328 0.123 0.000 1.097 117 H CA 1.244 57.300 56.048 0.013 0.000 1.311 117 H CB -0.338 29.568 29.762 0.240 0.000 1.377 117 H HN 0.242 nan 8.280 nan 0.000 0.504 118 L N 0.955 122.301 121.223 0.205 0.000 2.141 118 L HA -0.104 4.239 4.340 0.004 0.000 0.209 118 L C 2.187 179.109 176.870 0.087 0.000 1.094 118 L CA 0.942 55.879 54.840 0.162 0.000 0.763 118 L CB -0.378 41.738 42.059 0.095 0.000 0.908 118 L HN 0.078 nan 8.230 nan 0.000 0.437 119 V N 0.159 120.132 119.914 0.098 0.000 2.332 119 V HA -0.273 3.850 4.120 0.004 0.000 0.248 119 V C 2.629 178.794 176.094 0.118 0.000 1.055 119 V CA 1.850 64.205 62.300 0.092 0.000 1.038 119 V CB -1.619 30.321 31.823 0.195 0.000 0.651 119 V HN 0.637 nan 8.190 nan 0.000 0.450 120 G N -0.327 108.555 108.800 0.138 0.000 2.476 120 G HA2 -0.311 3.652 3.960 0.004 0.000 0.218 120 G HA3 -0.311 3.652 3.960 0.004 0.000 0.218 120 G C 1.587 176.555 174.900 0.112 0.000 1.164 120 G CA 1.348 46.541 45.100 0.156 0.000 0.768 120 G HN 0.453 nan 8.290 nan 0.000 0.560 121 L N 0.138 121.315 121.223 -0.076 0.000 2.083 121 L HA 0.130 4.472 4.340 0.004 0.000 0.209 121 L C 2.662 179.453 176.870 -0.131 0.000 1.083 121 L CA 1.291 55.977 54.840 -0.256 0.000 0.752 121 L CB -0.175 41.658 42.059 -0.377 0.000 0.899 121 L HN 0.219 nan 8.230 nan 0.000 0.433 122 L N -1.043 120.172 121.223 -0.013 0.000 2.270 122 L HA -0.119 4.223 4.340 0.004 0.000 0.210 122 L C 2.591 179.450 176.870 -0.019 0.000 1.104 122 L CA 0.725 55.574 54.840 0.016 0.000 0.804 122 L CB -0.924 41.167 42.059 0.053 0.000 0.937 122 L HN 0.511 nan 8.230 nan 0.000 0.450 123 H N -0.879 118.155 119.070 -0.060 0.000 2.421 123 H HA -0.150 4.408 4.556 0.004 0.000 0.298 123 H C 0.507 175.854 175.328 0.032 0.000 1.087 123 H CA 1.405 57.378 56.048 -0.124 0.000 1.330 123 H CB -0.064 29.561 29.762 -0.228 0.000 1.388 123 H HN 0.260 nan 8.280 nan 0.000 0.526 124 D N 0.342 120.361 120.400 -0.636 0.000 2.402 124 D HA 0.170 4.813 4.640 0.004 0.000 0.216 124 D C 2.002 178.268 176.300 -0.056 0.000 1.128 124 D CA -0.150 53.724 54.000 -0.210 0.000 0.833 124 D CB 0.356 40.969 40.800 -0.312 0.000 0.971 124 D HN 0.355 nan 8.370 nan 0.000 0.503 125 L N -0.089 121.117 121.223 -0.028 0.000 2.376 125 L HA 0.039 4.382 4.340 0.004 0.000 0.219 125 L C 2.298 179.239 176.870 0.118 0.000 1.133 125 L CA 0.697 55.550 54.840 0.023 0.000 0.816 125 L CB -0.269 41.858 42.059 0.115 0.000 0.933 125 L HN 0.090 nan 8.230 nan 0.000 0.449 126 G N 0.220 109.128 108.800 0.180 0.000 2.527 126 G HA2 -0.237 3.726 3.960 0.004 0.000 0.219 126 G HA3 -0.237 3.726 3.960 0.004 0.000 0.219 126 G C 1.544 176.537 174.900 0.154 0.000 1.117 126 G CA 0.264 45.554 45.100 0.317 0.000 0.759 126 G HN 0.357 nan 8.290 nan 0.000 0.556 127 K N 0.319 120.724 120.400 0.009 0.000 2.519 127 K HA -0.026 4.297 4.320 0.004 0.000 0.196 127 K C 2.524 178.968 176.600 -0.260 0.000 1.041 127 K CA 0.896 57.093 56.287 -0.150 0.000 0.954 127 K CB -0.090 32.301 32.500 -0.181 0.000 0.774 127 K HN 0.429 nan 8.250 nan 0.000 0.480 128 V N -1.328 118.409 119.914 -0.295 0.000 2.828 128 V HA -0.215 3.908 4.120 0.004 0.000 0.260 128 V C 1.793 177.259 176.094 -1.046 0.000 1.101 128 V CA 1.307 63.236 62.300 -0.619 0.000 1.123 128 V CB -0.864 30.537 31.823 -0.704 0.000 0.704 128 V HN 0.205 nan 8.190 nan 0.000 0.493 129 L N 0.806 121.559 121.223 -0.783 0.000 2.089 129 L HA -0.202 4.141 4.340 0.004 0.000 0.213 129 L C 3.004 179.584 176.870 -0.482 0.000 1.079 129 L CA 1.916 56.289 54.840 -0.777 0.000 0.758 129 L CB -0.878 40.704 42.059 -0.795 0.000 0.891 129 L HN 0.463 nan 8.230 nan 0.000 0.433 130 A N -0.109 122.478 122.820 -0.390 0.000 1.930 130 A HA -0.125 4.198 4.320 0.004 0.000 0.217 130 A C 2.150 179.624 177.584 -0.184 0.000 1.175 130 A CA 1.311 53.202 52.037 -0.244 0.000 0.627 130 A CB -0.601 18.274 19.000 -0.209 0.000 0.815 130 A HN 0.398 nan 8.150 nan 0.000 0.443 131 L N -1.495 119.573 121.223 -0.258 0.000 2.465 131 L HA -0.011 4.332 4.340 0.004 0.000 0.224 131 L C 1.148 178.073 176.870 0.092 0.000 1.145 131 L CA 0.304 55.070 54.840 -0.123 0.000 0.834 131 L CB -0.247 41.710 42.059 -0.171 0.000 0.944 131 L HN 0.295 nan 8.230 nan 0.000 0.451 132 F N -0.117 119.777 119.950 -0.094 0.000 2.732 132 F HA 0.350 4.879 4.527 0.004 0.000 0.303 132 F C 1.763 177.533 175.800 -0.050 0.000 1.110 132 F CA -0.100 57.844 58.000 -0.092 0.000 1.355 132 F CB -0.546 38.270 39.000 -0.307 0.000 1.081 132 F HN 0.130 nan 8.300 nan 0.000 0.565 133 G N -0.335 108.531 108.800 0.109 0.000 2.176 133 G HA2 -0.211 3.751 3.960 0.004 0.000 0.232 133 G HA3 -0.211 3.751 3.960 0.004 0.000 0.232 133 G C 0.157 175.066 174.900 0.015 0.000 0.986 133 G CA -0.436 44.702 45.100 0.065 0.000 0.643 133 G HN 0.187 nan 8.290 nan 0.000 0.522 134 E N 1.795 121.977 120.200 -0.029 0.000 2.313 134 E HA 0.368 4.720 4.350 0.004 0.000 0.276 134 E C -1.894 174.593 176.600 -0.188 0.000 1.031 134 E CA -1.473 54.868 56.400 -0.097 0.000 0.857 134 E CB 1.373 30.997 29.700 -0.127 0.000 1.040 134 E HN 0.338 nan 8.360 nan 0.000 0.408 135 P HA 0.089 nan 4.420 nan 0.000 0.274 135 P C 0.212 177.249 177.300 -0.439 0.000 1.231 135 P CA -0.118 62.774 63.100 -0.347 0.000 0.790 135 P CB 1.020 32.443 31.700 -0.463 0.000 0.951 136 Q N 0.809 120.463 119.800 -0.244 0.000 2.224 136 Q HA -0.083 4.259 4.340 0.004 0.000 0.203 136 Q C 1.756 177.676 176.000 -0.135 0.000 0.970 136 Q CA 1.305 57.001 55.803 -0.178 0.000 0.865 136 Q CB -0.186 28.488 28.738 -0.107 0.000 0.922 136 Q HN 0.707 nan 8.270 nan 0.000 0.445 137 W N -0.808 120.455 121.300 -0.061 0.000 2.611 137 W HA 0.155 4.818 4.660 0.005 0.000 0.251 137 W C 0.890 177.430 176.519 0.035 0.000 1.265 137 W CA 0.707 58.014 57.345 -0.064 0.000 1.295 137 W CB -0.186 29.229 29.460 -0.075 0.000 1.129 137 W HN -0.031 nan 8.180 nan 0.000 0.630 138 A N 0.654 123.220 122.820 -0.423 0.000 2.465 138 A HA 0.425 4.747 4.320 0.004 0.000 0.255 138 A C 1.357 178.894 177.584 -0.080 0.000 1.274 138 A CA 0.386 52.317 52.037 -0.176 0.000 0.920 138 A CB -0.059 18.709 19.000 -0.387 0.000 1.033 138 A HN 0.106 nan 8.150 nan 0.000 0.516 139 V N -1.266 118.570 119.914 -0.131 0.000 3.261 139 V HA 0.120 4.242 4.120 0.004 0.000 0.212 139 V C 0.839 176.892 176.094 -0.068 0.000 1.381 139 V CA 0.838 63.035 62.300 -0.171 0.000 1.322 139 V CB 0.365 32.052 31.823 -0.227 0.000 1.188 139 V HN 0.371 nan 8.190 nan 0.000 0.520 140 V N -0.854 119.006 119.914 -0.090 0.000 3.193 140 V HA 1.042 5.164 4.120 0.004 0.000 0.320 140 V C 0.142 176.243 176.094 0.011 0.000 1.112 140 V CA -0.067 62.168 62.300 -0.107 0.000 1.026 140 V CB 0.779 32.486 31.823 -0.194 0.000 1.128 140 V HN 1.388 nan 8.190 nan 0.000 0.452 141 G N 0.646 109.488 108.800 0.070 0.000 2.612 141 G HA2 -0.013 3.950 3.960 0.004 0.000 0.686 141 G HA3 -0.013 3.950 3.960 0.004 0.000 0.686 141 G C -1.083 174.054 174.900 0.395 0.000 1.274 141 G CA -0.313 44.887 45.100 0.167 0.000 0.849 141 G HN 1.113 nan 8.290 nan 0.000 0.595 142 D N 0.862 121.587 120.400 0.543 0.000 2.449 142 D HA 0.470 5.112 4.640 0.004 0.000 0.236 142 D C 1.349 177.976 176.300 0.545 0.000 1.149 142 D CA 1.293 55.598 54.000 0.508 0.000 0.878 142 D CB 0.889 41.904 40.800 0.357 0.000 1.198 142 D HN 0.809 nan 8.370 nan 0.000 0.446 143 T N -1.254 113.581 114.554 0.467 0.000 2.948 143 T HA 0.808 5.160 4.350 0.004 0.000 0.285 143 T C -0.266 174.679 174.700 0.408 0.000 1.019 143 T CA -0.940 61.359 62.100 0.331 0.000 1.013 143 T CB 0.974 69.864 68.868 0.036 0.000 1.117 143 T HN 0.383 nan 8.240 nan 0.000 0.533 144 F N -2.476 117.455 119.950 -0.032 0.000 2.688 144 F HA 0.695 5.224 4.527 0.004 0.000 0.308 144 F C -3.440 172.200 175.800 -0.266 0.000 1.117 144 F CA -2.704 55.219 58.000 -0.129 0.000 0.976 144 F CB 0.302 39.401 39.000 0.165 0.000 1.291 144 F HN 0.376 nan 8.300 nan 0.000 0.439 145 P HA 0.214 nan 4.420 nan 0.000 0.268 145 P C -0.316 176.918 177.300 -0.110 0.000 1.204 145 P CA -0.310 62.589 63.100 -0.336 0.000 0.768 145 P CB 1.050 32.570 31.700 -0.299 0.000 0.842 146 V N 0.062 119.901 119.914 -0.125 0.000 2.997 146 V HA 0.774 4.897 4.120 0.004 0.000 0.311 146 V C 1.226 177.347 176.094 0.044 0.000 1.066 146 V CA 0.093 62.376 62.300 -0.029 0.000 1.039 146 V CB 0.387 32.159 31.823 -0.086 0.000 1.081 146 V HN 0.873 nan 8.190 nan 0.000 0.467 147 G N 0.760 109.508 108.800 -0.088 0.000 2.157 147 G HA2 -0.160 3.803 3.960 0.004 0.000 0.248 147 G HA3 -0.160 3.803 3.960 0.004 0.000 0.248 147 G C 0.345 175.320 174.900 0.126 0.000 0.979 147 G CA 0.455 45.438 45.100 -0.195 0.000 0.650 147 G HN 2.369 nan 8.290 nan 0.000 0.529 148 C N -2.038 117.404 119.300 0.238 0.000 3.288 148 C HA 0.843 5.305 4.460 0.004 0.000 0.318 148 C C 0.411 175.536 174.990 0.225 0.000 1.356 148 C CA -1.221 57.961 59.018 0.273 0.000 1.359 148 C CB 1.170 29.149 27.740 0.398 0.000 1.688 148 C HN 0.888 nan 8.230 nan 0.000 0.467 149 R N 1.818 122.408 120.500 0.151 0.000 2.537 149 R HA 0.323 4.666 4.340 0.004 0.000 0.281 149 R C -2.130 174.189 176.300 0.031 0.000 0.988 149 R CA -0.050 56.075 56.100 0.042 0.000 1.077 149 R CB 0.350 30.654 30.300 0.007 0.000 0.932 149 R HN 0.657 nan 8.270 nan 0.000 0.409 150 P HA 0.006 nan 4.420 nan 0.000 0.271 150 P C -1.077 176.103 177.300 -0.200 0.000 1.216 150 P CA 0.121 63.081 63.100 -0.234 0.000 0.771 150 P CB 0.871 31.968 31.700 -1.005 0.000 0.864 151 Q N 0.893 120.605 119.800 -0.145 0.000 2.180 151 Q HA 0.506 4.849 4.340 0.004 0.000 0.241 151 Q C 1.442 177.352 176.000 -0.149 0.000 0.970 151 Q CA -0.813 54.833 55.803 -0.261 0.000 0.919 151 Q CB 1.099 29.461 28.738 -0.626 0.000 1.222 151 Q HN 0.420 nan 8.270 nan 0.000 0.482 152 A N 0.563 123.306 122.820 -0.129 0.000 1.940 152 A HA -0.183 4.139 4.320 0.004 0.000 0.219 152 A C 1.905 179.460 177.584 -0.049 0.000 1.176 152 A CA 2.131 54.123 52.037 -0.076 0.000 0.631 152 A CB -0.645 18.317 19.000 -0.063 0.000 0.814 152 A HN 0.724 nan 8.150 nan 0.000 0.446 153 S N -0.771 114.908 115.700 -0.035 0.000 2.603 153 S HA 0.182 4.654 4.470 0.004 0.000 0.220 153 S C 0.379 174.988 174.600 0.014 0.000 0.967 153 S CA 0.107 58.303 58.200 -0.008 0.000 0.920 153 S CB -0.695 62.510 63.200 0.008 0.000 0.773 153 S HN 0.128 nan 8.310 nan 0.000 0.529 154 V N 2.862 122.791 119.914 0.025 0.000 2.485 154 V HA 0.123 4.246 4.120 0.004 0.000 0.287 154 V C 0.850 176.886 176.094 -0.096 0.000 1.022 154 V CA -0.381 61.921 62.300 0.004 0.000 1.067 154 V CB 0.683 32.466 31.823 -0.068 0.000 0.967 154 V HN 0.418 nan 8.190 nan 0.000 0.479 155 V N 8.174 127.958 119.914 -0.217 0.000 2.644 155 V HA 0.047 4.169 4.120 0.004 0.000 0.305 155 V C 0.552 176.432 176.094 -0.356 0.000 1.053 155 V CA 0.379 62.373 62.300 -0.510 0.000 1.186 155 V CB -0.733 30.518 31.823 -0.954 0.000 0.895 155 V HN 0.897 nan 8.190 nan 0.000 0.490 156 F N 3.293 123.214 119.950 -0.047 0.000 3.090 156 F HA -0.223 4.306 4.527 0.004 0.000 0.282 156 F C 1.744 177.591 175.800 0.078 0.000 0.923 156 F CA 0.926 58.944 58.000 0.029 0.000 0.977 156 F CB -2.438 36.530 39.000 -0.054 0.000 0.954 156 F HN 0.622 nan 8.300 nan 0.000 0.695 157 C N 0.405 119.810 119.300 0.175 0.000 2.401 157 C HA -0.234 4.229 4.460 0.004 0.000 0.276 157 C C 2.613 177.730 174.990 0.213 0.000 1.233 157 C CA 2.017 61.139 59.018 0.173 0.000 1.753 157 C CB -0.745 27.002 27.740 0.012 0.000 2.029 157 C HN 0.637 nan 8.230 nan 0.000 0.478 158 D N 0.171 120.671 120.400 0.168 0.000 2.219 158 D HA -0.046 4.596 4.640 0.004 0.000 0.205 158 D C 2.243 178.642 176.300 0.164 0.000 0.970 158 D CA 1.731 55.816 54.000 0.141 0.000 0.851 158 D CB -0.197 40.673 40.800 0.117 0.000 0.943 158 D HN 0.718 nan 8.370 nan 0.000 0.488 159 S N -1.484 114.345 115.700 0.215 0.000 2.559 159 S HA 0.052 4.525 4.470 0.004 0.000 0.226 159 S C 1.399 176.087 174.600 0.147 0.000 1.000 159 S CA 0.199 58.526 58.200 0.212 0.000 0.948 159 S CB 0.363 63.757 63.200 0.324 0.000 0.870 159 S HN 0.202 nan 8.310 nan 0.000 0.497 160 T N -2.763 111.850 114.554 0.099 0.000 3.016 160 T HA 0.416 4.769 4.350 0.004 0.000 0.271 160 T C 0.517 175.092 174.700 -0.207 0.000 0.968 160 T CA -0.275 61.769 62.100 -0.093 0.000 0.891 160 T CB -0.534 68.242 68.868 -0.152 0.000 1.149 160 T HN 0.216 nan 8.240 nan 0.000 0.524 161 F N 1.811 121.758 119.950 -0.003 0.000 2.727 161 F HA 0.354 4.884 4.527 0.005 0.000 0.302 161 F C 2.068 177.855 175.800 -0.022 0.000 1.097 161 F CA -0.467 57.516 58.000 -0.027 0.000 1.330 161 F CB 0.158 39.119 39.000 -0.065 0.000 1.084 161 F HN 0.026 nan 8.300 nan 0.000 0.578 162 Q N 0.361 120.219 119.800 0.098 0.000 2.133 162 Q HA -0.202 4.140 4.340 0.004 0.000 0.208 162 Q C 0.992 177.012 176.000 0.033 0.000 0.991 162 Q CA 1.847 57.687 55.803 0.061 0.000 0.867 162 Q CB -0.309 28.448 28.738 0.033 0.000 0.911 162 Q HN 0.262 nan 8.270 nan 0.000 0.417 163 D N -0.514 119.876 120.400 -0.017 0.000 2.363 163 D HA 0.016 4.658 4.640 0.004 0.000 0.214 163 D C -0.232 176.038 176.300 -0.050 0.000 1.093 163 D CA -0.057 53.916 54.000 -0.045 0.000 0.837 163 D CB -0.166 40.577 40.800 -0.096 0.000 0.948 163 D HN 0.144 nan 8.370 nan 0.000 0.507 164 N N 2.822 121.526 118.700 0.006 0.000 2.431 164 N HA 0.006 4.749 4.740 0.004 0.000 0.265 164 N C -1.378 174.189 175.510 0.096 0.000 1.184 164 N CA -1.096 51.993 53.050 0.064 0.000 0.943 164 N CB 1.764 40.387 38.487 0.226 0.000 1.080 164 N HN -0.057 nan 8.380 nan 0.000 0.477 165 P HA -0.053 nan 4.420 nan 0.000 0.221 165 P C 0.334 177.716 177.300 0.137 0.000 1.150 165 P CA 0.788 63.946 63.100 0.096 0.000 0.800 165 P CB 0.525 32.281 31.700 0.093 0.000 0.787 166 D N -0.189 120.314 120.400 0.172 0.000 2.264 166 D HA -0.037 4.605 4.640 0.004 0.000 0.208 166 D C 1.824 178.262 176.300 0.229 0.000 0.966 166 D CA 0.663 54.812 54.000 0.249 0.000 0.864 166 D CB -0.491 40.423 40.800 0.189 0.000 0.933 166 D HN 0.227 nan 8.370 nan 0.000 0.499 167 L N 0.113 121.436 121.223 0.167 0.000 2.599 167 L HA 0.033 4.376 4.340 0.004 0.000 0.230 167 L C 1.666 178.589 176.870 0.088 0.000 1.141 167 L CA 0.474 55.387 54.840 0.122 0.000 0.877 167 L CB 0.069 42.191 42.059 0.105 0.000 1.009 167 L HN -0.053 nan 8.230 nan 0.000 0.447 168 Q N -1.033 118.819 119.800 0.087 0.000 2.247 168 Q HA 0.049 4.392 4.340 0.004 0.000 0.211 168 Q C -0.168 175.858 176.000 0.043 0.000 0.861 168 Q CA -0.112 55.725 55.803 0.056 0.000 0.949 168 Q CB 0.813 29.579 28.738 0.047 0.000 1.115 168 Q HN 0.219 nan 8.270 nan 0.000 0.507 169 D N 1.481 121.919 120.400 0.064 0.000 2.313 169 D HA 0.081 4.724 4.640 0.004 0.000 0.239 169 D C -1.722 174.540 176.300 -0.063 0.000 1.142 169 D CA -2.010 51.989 54.000 -0.003 0.000 0.847 169 D CB 1.660 42.483 40.800 0.037 0.000 1.082 169 D HN -0.024 nan 8.370 nan 0.000 0.480 170 P HA -0.079 nan 4.420 nan 0.000 0.225 170 P C 1.016 178.229 177.300 -0.146 0.000 1.148 170 P CA 0.593 63.642 63.100 -0.085 0.000 0.779 170 P CB 0.409 32.066 31.700 -0.071 0.000 0.780 171 R N -1.402 118.911 120.500 -0.311 0.000 2.148 171 R HA -0.080 4.263 4.340 0.004 0.000 0.227 171 R C 1.260 177.376 176.300 -0.307 0.000 1.103 171 R CA 1.253 57.084 56.100 -0.448 0.000 0.983 171 R CB -0.354 29.449 30.300 -0.829 0.000 0.874 171 R HN 0.322 nan 8.270 nan 0.000 0.451 172 Y N -1.705 118.589 120.300 -0.010 0.000 2.471 172 Y HA 0.161 4.714 4.550 0.005 0.000 0.249 172 Y C 1.907 177.822 175.900 0.026 0.000 1.116 172 Y CA -0.343 57.759 58.100 0.003 0.000 1.240 172 Y CB 0.220 38.692 38.460 0.021 0.000 1.251 172 Y HN -0.023 nan 8.280 nan 0.000 0.527 173 S N -0.785 114.993 115.700 0.129 0.000 2.528 173 S HA 0.016 4.489 4.470 0.004 0.000 0.219 173 S C 1.075 175.708 174.600 0.056 0.000 0.985 173 S CA 0.356 58.607 58.200 0.084 0.000 0.914 173 S CB -0.914 62.315 63.200 0.049 0.000 0.776 173 S HN 0.324 nan 8.310 nan 0.000 0.526 174 T N -0.471 114.118 114.554 0.057 0.000 2.874 174 T HA 0.363 4.716 4.350 0.004 0.000 0.281 174 T C 0.915 175.657 174.700 0.070 0.000 0.994 174 T CA -0.306 61.821 62.100 0.045 0.000 1.015 174 T CB 1.314 70.200 68.868 0.030 0.000 1.028 174 T HN 0.306 nan 8.240 nan 0.000 0.523 175 E N 0.344 120.575 120.200 0.052 0.000 2.086 175 E HA -0.211 4.142 4.350 0.004 0.000 0.205 175 E C 1.629 178.304 176.600 0.124 0.000 1.027 175 E CA 1.630 58.066 56.400 0.061 0.000 0.830 175 E CB -0.236 29.483 29.700 0.032 0.000 0.751 175 E HN 0.745 nan 8.360 nan 0.000 0.456 176 L N -0.236 121.058 121.223 0.120 0.000 2.354 176 L HA 0.204 4.547 4.340 0.004 0.000 0.212 176 L C 1.362 178.360 176.870 0.214 0.000 1.091 176 L CA 0.236 55.183 54.840 0.179 0.000 0.828 176 L CB -0.220 41.908 42.059 0.114 0.000 0.973 176 L HN 0.435 nan 8.230 nan 0.000 0.461 180 Q N 3.070 122.977 119.800 0.179 0.000 2.260 180 Q HA 0.452 4.794 4.340 0.004 0.000 0.242 180 Q C -2.509 173.508 176.000 0.029 0.000 0.932 180 Q CA -2.086 53.763 55.803 0.076 0.000 0.891 180 Q CB 0.998 29.770 28.738 0.057 0.000 1.222 180 Q HN 0.184 nan 8.270 nan 0.000 0.453 181 P HA -0.066 nan 4.420 nan 0.000 0.264 181 P C -1.281 175.858 177.300 -0.269 0.000 1.193 181 P CA 0.551 63.458 63.100 -0.322 0.000 0.763 181 P CB 0.107 31.530 31.700 -0.462 0.000 0.810 182 H N -0.453 118.643 119.070 0.044 0.000 2.791 182 H HA -0.214 4.345 4.556 0.004 0.000 0.302 182 H C 1.140 176.476 175.328 0.015 0.000 1.198 182 H CA 0.099 56.162 56.048 0.025 0.000 1.145 182 H CB -2.267 27.512 29.762 0.029 0.000 1.385 182 H HN 0.619 nan 8.280 nan 0.000 0.409 183 C N -1.133 118.214 119.300 0.078 0.000 2.422 183 C HA 0.336 4.799 4.460 0.004 0.000 0.279 183 C C 1.798 176.801 174.990 0.022 0.000 1.305 183 C CA 0.300 59.347 59.018 0.049 0.000 1.757 183 C CB -0.920 26.849 27.740 0.047 0.000 1.962 183 C HN 1.405 nan 8.230 nan 0.000 0.499 184 G N -0.204 108.590 108.800 -0.011 0.000 2.712 184 G HA2 -0.068 3.895 3.960 0.004 0.000 0.686 184 G HA3 -0.068 3.895 3.960 0.004 0.000 0.686 184 G C -0.145 174.667 174.900 -0.147 0.000 1.181 184 G CA -0.233 44.830 45.100 -0.061 0.000 0.762 184 G HN 0.482 nan 8.290 nan 0.000 0.641 185 L N 0.716 121.776 121.223 -0.271 0.000 2.191 185 L HA -0.046 4.297 4.340 0.004 0.000 0.212 185 L C 2.756 179.511 176.870 -0.191 0.000 1.103 185 L CA 1.913 56.489 54.840 -0.441 0.000 0.769 185 L CB -0.345 41.086 42.059 -1.047 0.000 0.908 185 L HN 0.884 nan 8.230 nan 0.000 0.438 186 D N 0.479 120.843 120.400 -0.061 0.000 2.348 186 D HA -0.203 4.440 4.640 0.004 0.000 0.216 186 D C 1.707 178.031 176.300 0.039 0.000 0.970 186 D CA 0.806 54.845 54.000 0.066 0.000 0.889 186 D CB 0.015 40.865 40.800 0.085 0.000 0.912 186 D HN 0.318 nan 8.370 nan 0.000 0.524 187 R N 0.017 120.518 120.500 0.002 0.000 2.393 187 R HA 0.252 4.594 4.340 0.004 0.000 0.244 187 R C -0.124 176.187 176.300 0.018 0.000 0.920 187 R CA -0.241 55.878 56.100 0.032 0.000 1.076 187 R CB 1.282 31.610 30.300 0.047 0.000 1.119 187 R HN 0.006 nan 8.270 nan 0.000 0.524 188 V N 1.600 121.456 119.914 -0.097 0.000 2.539 188 V HA 0.161 4.284 4.120 0.004 0.000 0.292 188 V C 0.110 176.190 176.094 -0.023 0.000 1.045 188 V CA -0.662 61.494 62.300 -0.240 0.000 0.945 188 V CB 1.538 33.081 31.823 -0.468 0.000 0.993 188 V HN 0.041 nan 8.190 nan 0.000 0.464 192 W N 3.481 124.847 121.300 0.109 0.000 2.272 192 W HA 0.592 5.254 4.660 0.004 0.000 0.318 192 W C 0.191 176.759 176.519 0.081 0.000 1.255 192 W CA 1.013 58.424 57.345 0.110 0.000 1.200 192 W CB 1.068 30.614 29.460 0.144 0.000 1.170 192 W HN 1.399 nan 8.180 nan 0.000 0.549 193 G N 3.752 112.030 108.800 -0.870 0.000 2.364 193 G HA2 -0.057 3.906 3.960 0.004 0.000 0.286 193 G HA3 -0.057 3.906 3.960 0.004 0.000 0.286 193 G C 0.571 175.079 174.900 -0.654 0.000 1.241 193 G CA 0.028 44.751 45.100 -0.629 0.000 0.887 193 G HN 0.700 nan 8.290 nan 0.000 0.484 194 H N 0.381 119.229 119.070 -0.371 0.000 2.422 194 H HA -0.041 4.518 4.556 0.005 0.000 0.298 194 H C 1.450 176.702 175.328 -0.127 0.000 1.098 194 H CA 2.120 58.057 56.048 -0.186 0.000 1.315 194 H CB -0.402 29.317 29.762 -0.071 0.000 1.382 194 H HN 0.370 nan 8.280 nan 0.000 0.523 195 D N 1.083 121.038 120.400 -0.741 0.000 2.081 195 D HA -0.160 4.482 4.640 0.004 0.000 0.194 195 D C 2.301 178.379 176.300 -0.370 0.000 0.986 195 D CA 1.843 55.544 54.000 -0.499 0.000 0.837 195 D CB -0.380 40.093 40.800 -0.545 0.000 0.985 195 D HN 0.444 nan 8.370 nan 0.000 0.448 196 E N -0.535 119.410 120.200 -0.425 0.000 2.077 196 E HA -0.136 4.217 4.350 0.004 0.000 0.193 196 E C 0.625 177.100 176.600 -0.208 0.000 0.989 196 E CA 0.452 56.683 56.400 -0.283 0.000 0.800 196 E CB -0.385 29.183 29.700 -0.220 0.000 0.746 196 E HN 0.293 nan 8.360 nan 0.000 0.452 200 Q N 0.852 120.508 119.800 -0.240 0.000 2.123 200 Q HA 0.048 4.391 4.340 0.004 0.000 0.199 200 Q C 0.779 176.539 176.000 -0.399 0.000 0.966 200 Q CA 1.325 57.012 55.803 -0.194 0.000 0.845 200 Q CB 0.211 29.084 28.738 0.226 0.000 0.907 200 Q HN 0.212 nan 8.270 nan 0.000 0.439 204 F N 3.971 123.619 119.950 -0.503 0.000 2.134 204 F HA -0.022 4.508 4.527 0.004 0.000 0.299 204 F C 1.436 177.024 175.800 -0.353 0.000 1.097 204 F CA 1.685 59.378 58.000 -0.511 0.000 1.264 204 F CB 0.041 38.398 39.000 -1.072 0.000 1.001 204 F HN 0.062 nan 8.300 nan 0.000 0.479 205 N N 0.579 119.105 118.700 -0.289 0.000 2.398 205 N HA -0.037 4.706 4.740 0.004 0.000 0.188 205 N C -0.130 175.374 175.510 -0.009 0.000 1.122 205 N CA 0.529 53.489 53.050 -0.151 0.000 0.866 205 N CB 0.009 38.513 38.487 0.027 0.000 0.970 205 N HN 0.286 nan 8.380 nan 0.000 0.462 206 K N 0.532 120.920 120.400 -0.020 0.000 3.162 206 K HA -0.148 4.175 4.320 0.004 0.000 0.268 206 K C -0.863 175.879 176.600 0.237 0.000 1.062 206 K CA 0.179 56.490 56.287 0.040 0.000 0.769 206 K CB -1.824 30.633 32.500 -0.071 0.000 1.274 206 K HN 0.026 nan 8.250 nan 0.000 0.478 207 F N 1.417 121.391 119.950 0.039 0.000 2.629 207 F HA -0.056 4.474 4.527 0.004 0.000 0.377 207 F C 1.766 177.662 175.800 0.160 0.000 1.101 207 F CA 0.099 58.130 58.000 0.051 0.000 1.301 207 F CB 0.514 39.452 39.000 -0.103 0.000 1.062 207 F HN 0.206 nan 8.300 nan 0.000 0.583 208 S N 4.088 119.947 115.700 0.265 0.000 3.266 208 S HA 0.539 5.012 4.470 0.004 0.000 0.209 208 S C -0.388 174.378 174.600 0.277 0.000 1.409 208 S CA -0.663 57.681 58.200 0.239 0.000 1.179 208 S CB -0.831 62.455 63.200 0.143 0.000 1.218 208 S HN 0.451 nan 8.310 nan 0.000 0.514 209 L N 1.802 123.158 121.223 0.223 0.000 2.352 209 L HA 0.616 4.958 4.340 0.004 0.000 0.269 209 L C -2.017 174.852 176.870 -0.001 0.000 1.034 209 L CA -2.739 52.088 54.840 -0.022 0.000 0.806 209 L CB 1.094 43.048 42.059 -0.176 0.000 1.244 209 L HN 0.196 nan 8.230 nan 0.000 0.447 210 P HA 0.138 nan 4.420 nan 0.000 0.272 210 P C -2.379 174.802 177.300 -0.199 0.000 1.230 210 P CA -1.359 61.496 63.100 -0.408 0.000 0.788 210 P CB 0.096 31.252 31.700 -0.906 0.000 0.949 211 P HA -0.189 nan 4.420 nan 0.000 0.216 211 P C 1.133 178.401 177.300 -0.053 0.000 1.150 211 P CA 1.623 64.689 63.100 -0.056 0.000 0.843 211 P CB -0.072 31.563 31.700 -0.109 0.000 0.787 212 E N -0.074 119.913 120.200 -0.355 0.000 2.153 212 E HA -0.144 4.209 4.350 0.004 0.000 0.194 212 E C 2.102 178.551 176.600 -0.252 0.000 0.988 212 E CA 1.470 57.572 56.400 -0.496 0.000 0.811 212 E CB -1.218 27.678 29.700 -1.339 0.000 0.746 212 E HN 0.207 nan 8.360 nan 0.000 0.466 213 A N 0.438 123.100 122.820 -0.263 0.000 1.873 213 A HA -0.130 4.192 4.320 0.004 0.000 0.215 213 A C 1.966 179.513 177.584 -0.061 0.000 1.186 213 A CA 1.129 53.107 52.037 -0.098 0.000 0.616 213 A CB -0.884 18.030 19.000 -0.144 0.000 0.823 213 A HN 0.233 nan 8.150 nan 0.000 0.442 214 F N -1.624 118.309 119.950 -0.028 0.000 2.126 214 F HA -0.097 4.433 4.527 0.005 0.000 0.299 214 F C 1.498 177.358 175.800 0.101 0.000 1.096 214 F CA 1.447 59.492 58.000 0.075 0.000 1.255 214 F CB -0.547 38.540 39.000 0.145 0.000 0.997 214 F HN 0.347 nan 8.300 nan 0.000 0.479 218 R N 1.267 121.646 120.500 -0.203 0.000 2.152 218 R HA -0.033 4.309 4.340 0.004 0.000 0.232 218 R C 1.048 176.827 176.300 -0.869 0.000 1.117 218 R CA 1.948 57.657 56.100 -0.651 0.000 0.981 218 R CB 0.107 29.704 30.300 -1.172 0.000 0.870 218 R HN 0.299 nan 8.270 nan 0.000 0.451 219 F N -0.512 119.369 119.950 -0.115 0.000 2.683 219 F HA 0.144 4.673 4.527 0.005 0.000 0.306 219 F C 1.619 177.616 175.800 0.329 0.000 1.102 219 F CA -0.476 57.548 58.000 0.039 0.000 1.244 219 F CB 0.153 39.108 39.000 -0.076 0.000 1.029 219 F HN 0.110 nan 8.300 nan 0.000 0.545 220 H N -1.925 117.352 119.070 0.345 0.000 2.489 220 H HA -0.013 4.546 4.556 0.004 0.000 0.293 220 H C 1.067 176.736 175.328 0.569 0.000 1.066 220 H CA 1.626 57.936 56.048 0.437 0.000 1.305 220 H CB -0.239 29.769 29.762 0.411 0.000 1.386 220 H HN 0.133 nan 8.280 nan 0.000 0.551 221 S N 0.424 116.130 115.700 0.011 0.000 2.575 221 S HA 0.030 4.503 4.470 0.004 0.000 0.215 221 S C 0.404 175.335 174.600 0.552 0.000 0.966 221 S CA -0.555 57.841 58.200 0.327 0.000 0.911 221 S CB -0.296 62.977 63.200 0.121 0.000 0.780 221 S HN 0.273 nan 8.310 nan 0.000 0.514 222 F N 2.757 122.881 119.950 0.291 0.000 2.705 222 F HA 0.350 4.880 4.527 0.004 0.000 0.355 222 F C 0.530 176.246 175.800 -0.140 0.000 1.172 222 F CA -2.086 56.044 58.000 0.218 0.000 1.332 222 F CB -1.480 37.729 39.000 0.349 0.000 1.621 222 F HN 0.153 nan 8.300 nan 0.000 0.605 223 Y N 1.521 121.760 120.300 -0.102 0.000 2.165 223 Y HA -0.191 4.362 4.550 0.004 0.000 0.286 223 Y C -0.248 175.474 175.900 -0.297 0.000 1.155 223 Y CA 1.871 59.711 58.100 -0.433 0.000 1.164 223 Y CB -1.676 36.765 38.460 -0.032 0.000 0.978 223 Y HN 0.250 nan 8.280 nan 0.000 0.513 224 P HA -0.239 nan 4.420 nan 0.000 0.217 224 P C 1.038 178.272 177.300 -0.109 0.000 1.151 224 P CA 2.033 65.193 63.100 0.101 0.000 0.849 224 P CB -0.205 31.787 31.700 0.486 0.000 0.787 225 W N 0.901 121.701 121.300 -0.832 0.000 2.519 225 W HA -0.126 4.537 4.660 0.004 0.000 0.313 225 W C 2.481 178.777 176.519 -0.372 0.000 1.156 225 W CA 1.739 58.634 57.345 -0.749 0.000 1.394 225 W CB -1.301 27.329 29.460 -1.383 0.000 1.154 225 W HN 0.104 nan 8.180 nan 0.000 0.498 226 H N -1.603 117.057 119.070 -0.683 0.000 2.491 226 H HA 0.133 4.691 4.556 0.004 0.000 0.290 226 H C 1.390 176.444 175.328 -0.456 0.000 1.050 226 H CA 2.132 57.656 56.048 -0.872 0.000 1.309 226 H CB -0.931 28.430 29.762 -0.669 0.000 1.392 226 H HN 0.072 nan 8.280 nan 0.000 0.554 227 T N -1.316 113.119 114.554 -0.199 0.000 3.098 227 T HA 0.191 4.544 4.350 0.004 0.000 0.246 227 T C 2.175 176.845 174.700 -0.050 0.000 0.983 227 T CA 0.360 62.448 62.100 -0.020 0.000 1.094 227 T CB -0.244 68.728 68.868 0.173 0.000 1.035 227 T HN 0.554 nan 8.240 nan 0.000 0.456 228 G N 1.531 110.295 108.800 -0.060 0.000 2.484 228 G HA2 -0.092 3.871 3.960 0.004 0.000 0.218 228 G HA3 -0.092 3.871 3.960 0.004 0.000 0.218 228 G C 0.662 175.526 174.900 -0.060 0.000 1.130 228 G CA 0.160 45.238 45.100 -0.036 0.000 0.784 228 G HN 0.319 nan 8.290 nan 0.000 0.543 229 R N 0.036 120.471 120.500 -0.108 0.000 3.875 229 R HA -0.113 4.230 4.340 0.004 0.000 0.321 229 R C -0.514 175.771 176.300 -0.026 0.000 1.196 229 R CA 1.030 57.072 56.100 -0.097 0.000 0.868 229 R CB -2.561 27.687 30.300 -0.086 0.000 1.333 229 R HN 0.407 nan 8.270 nan 0.000 0.522 230 D N -0.269 120.127 120.400 -0.007 0.000 2.414 230 D HA 0.246 4.889 4.640 0.004 0.000 0.259 230 D C 1.015 177.397 176.300 0.137 0.000 1.269 230 D CA -0.220 53.764 54.000 -0.027 0.000 1.028 230 D CB 0.070 40.785 40.800 -0.141 0.000 1.093 230 D HN 0.142 nan 8.370 nan 0.000 0.545 231 Y N -0.837 119.520 120.300 0.096 0.000 4.177 231 Y HA -0.222 4.331 4.550 0.004 0.000 0.227 231 Y C 1.626 177.603 175.900 0.129 0.000 1.154 231 Y CA 0.134 58.313 58.100 0.131 0.000 1.887 231 Y CB -1.765 36.820 38.460 0.208 0.000 1.594 231 Y HN 0.296 nan 8.280 nan 0.000 0.668 232 Q N -0.021 119.893 119.800 0.190 0.000 2.291 232 Q HA -0.196 4.147 4.340 0.004 0.000 0.206 232 Q C 1.635 177.770 176.000 0.226 0.000 0.976 232 Q CA 1.735 57.648 55.803 0.183 0.000 0.875 232 Q CB -0.043 28.765 28.738 0.115 0.000 0.927 232 Q HN 0.738 nan 8.270 nan 0.000 0.450 233 Q N -0.227 119.693 119.800 0.199 0.000 2.364 233 Q HA -0.008 4.334 4.340 0.004 0.000 0.207 233 Q C 1.741 177.839 176.000 0.164 0.000 0.970 233 Q CA 0.807 56.717 55.803 0.179 0.000 0.888 233 Q CB 0.079 28.874 28.738 0.095 0.000 0.951 233 Q HN 0.327 nan 8.270 nan 0.000 0.469 234 L N -0.735 120.589 121.223 0.168 0.000 2.500 234 L HA 0.198 4.540 4.340 0.004 0.000 0.219 234 L C 0.797 177.690 176.870 0.037 0.000 1.057 234 L CA -0.347 54.525 54.840 0.054 0.000 0.854 234 L CB 0.013 42.050 42.059 -0.037 0.000 1.078 234 L HN 0.257 nan 8.230 nan 0.000 0.480 235 C N 0.073 119.416 119.300 0.071 0.000 2.595 235 C HA 0.596 5.059 4.460 0.004 0.000 0.384 235 C C 1.132 176.156 174.990 0.057 0.000 1.289 235 C CA -1.056 57.963 59.018 0.002 0.000 2.372 235 C CB 0.607 28.360 27.740 0.021 0.000 2.593 235 C HN 0.424 nan 8.230 nan 0.000 0.639 236 S N 0.302 116.012 115.700 0.017 0.000 2.806 236 S HA 0.406 4.878 4.470 0.004 0.000 0.315 236 S C 0.602 175.212 174.600 0.016 0.000 1.127 236 S CA -0.116 58.097 58.200 0.022 0.000 0.918 236 S CB 1.199 64.415 63.200 0.026 0.000 1.240 236 S HN 0.902 nan 8.310 nan 0.000 0.552 237 Q N 0.433 120.235 119.800 0.005 0.000 2.152 237 Q HA -0.176 4.167 4.340 0.004 0.000 0.206 237 Q C 2.037 178.044 176.000 0.012 0.000 0.985 237 Q CA 2.218 58.025 55.803 0.006 0.000 0.863 237 Q CB -0.604 28.134 28.738 0.000 0.000 0.904 237 Q HN 0.785 nan 8.270 nan 0.000 0.422 238 Q N -0.357 119.445 119.800 0.004 0.000 2.119 238 Q HA -0.154 4.189 4.340 0.004 0.000 0.201 238 Q C 1.556 177.530 176.000 -0.044 0.000 0.972 238 Q CA 1.367 57.161 55.803 -0.015 0.000 0.847 238 Q CB 0.014 28.749 28.738 -0.005 0.000 0.903 238 Q HN 0.557 nan 8.270 nan 0.000 0.433 239 D N 0.720 121.117 120.400 -0.005 0.000 2.144 239 D HA -0.132 4.510 4.640 0.004 0.000 0.200 239 D C 1.944 178.370 176.300 0.210 0.000 0.978 239 D CA 0.629 54.664 54.000 0.058 0.000 0.833 239 D CB -0.081 40.707 40.800 -0.019 0.000 0.961 239 D HN 0.121 nan 8.370 nan 0.000 0.470 240 L N 1.215 122.524 121.223 0.143 0.000 2.042 240 L HA -0.022 4.321 4.340 0.004 0.000 0.210 240 L C 1.170 178.087 176.870 0.077 0.000 1.076 240 L CA 0.964 55.877 54.840 0.123 0.000 0.749 240 L CB -0.744 41.354 42.059 0.065 0.000 0.893 240 L HN -0.111 nan 8.230 nan 0.000 0.432 244 P HA -0.147 nan 4.420 nan 0.000 0.218 244 P C 1.280 178.566 177.300 -0.023 0.000 1.149 244 P CA 1.714 64.766 63.100 -0.080 0.000 0.817 244 P CB -0.169 31.411 31.700 -0.200 0.000 0.785 245 W N -0.032 121.314 121.300 0.077 0.000 2.355 245 W HA -0.128 4.535 4.660 0.004 0.000 0.309 245 W C 2.452 179.102 176.519 0.217 0.000 1.206 245 W CA 0.436 57.851 57.345 0.117 0.000 1.284 245 W CB -1.150 28.357 29.460 0.079 0.000 1.145 245 W HN -0.268 nan 8.180 nan 0.000 0.502 246 V N 0.588 120.776 119.914 0.457 0.000 2.358 246 V HA -0.256 3.867 4.120 0.004 0.000 0.246 246 V C 2.212 178.411 176.094 0.174 0.000 1.047 246 V CA 1.723 64.253 62.300 0.383 0.000 1.035 246 V CB -0.731 31.328 31.823 0.394 0.000 0.658 246 V HN 0.175 nan 8.190 nan 0.000 0.452 247 R N -0.148 120.383 120.500 0.051 0.000 2.115 247 R HA -0.154 4.189 4.340 0.004 0.000 0.226 247 R C 2.310 178.637 176.300 0.044 0.000 1.100 247 R CA 1.320 57.394 56.100 -0.045 0.000 0.980 247 R CB -0.208 30.041 30.300 -0.085 0.000 0.875 247 R HN 0.511 nan 8.270 nan 0.000 0.445 248 E N 0.933 121.236 120.200 0.172 0.000 2.051 248 E HA -0.201 4.152 4.350 0.004 0.000 0.192 248 E C 1.565 178.435 176.600 0.450 0.000 0.991 248 E CA 1.248 57.829 56.400 0.302 0.000 0.799 248 E CB -0.349 29.585 29.700 0.391 0.000 0.748 248 E HN 0.218 nan 8.360 nan 0.000 0.449 249 F N 1.439 121.657 119.950 0.447 0.000 2.095 249 F HA -0.212 4.317 4.527 0.004 0.000 0.298 249 F C 2.085 178.013 175.800 0.212 0.000 1.104 249 F CA 2.188 60.444 58.000 0.426 0.000 1.232 249 F CB -0.869 38.362 39.000 0.385 0.000 0.987 249 F HN 0.167 nan 8.300 nan 0.000 0.475 250 N N 0.261 118.926 118.700 -0.059 0.000 2.205 250 N HA -0.232 4.510 4.740 0.004 0.000 0.186 250 N C 1.721 177.083 175.510 -0.246 0.000 1.015 250 N CA 1.613 54.541 53.050 -0.203 0.000 0.862 250 N CB -0.234 38.117 38.487 -0.226 0.000 0.986 250 N HN 0.336 nan 8.380 nan 0.000 0.429 251 K N -1.099 119.126 120.400 -0.291 0.000 2.113 251 K HA -0.158 4.165 4.320 0.004 0.000 0.208 251 K C 1.085 177.314 176.600 -0.618 0.000 1.047 251 K CA 1.537 57.533 56.287 -0.484 0.000 0.928 251 K CB -0.199 31.880 32.500 -0.702 0.000 0.716 251 K HN 0.306 nan 8.250 nan 0.000 0.446 252 F N -0.110 119.674 119.950 -0.276 0.000 2.619 252 F HA 0.016 4.545 4.527 0.004 0.000 0.293 252 F C 1.945 177.556 175.800 -0.316 0.000 1.119 252 F CA 0.215 58.044 58.000 -0.284 0.000 1.445 252 F CB -0.121 38.677 39.000 -0.337 0.000 1.119 252 F HN -0.034 nan 8.300 nan 0.000 0.573 253 D N 0.698 120.884 120.400 -0.356 0.000 2.097 253 D HA -0.052 4.590 4.640 0.004 0.000 0.197 253 D C 1.025 177.401 176.300 0.126 0.000 0.984 253 D CA 1.076 54.982 54.000 -0.156 0.000 0.826 253 D CB 0.049 40.714 40.800 -0.226 0.000 0.973 253 D HN 0.064 nan 8.370 nan 0.000 0.460 262 P HA 0.225 nan 4.420 nan 0.000 0.274 262 P C -1.259 176.048 177.300 0.011 0.000 1.256 262 P CA -0.363 62.743 63.100 0.011 0.000 0.795 262 P CB 0.624 32.361 31.700 0.060 0.000 1.038 263 D N 0.791 121.176 120.400 -0.025 0.000 2.563 263 D HA 0.067 4.709 4.640 0.004 0.000 0.222 263 D C 1.398 177.628 176.300 -0.117 0.000 1.145 263 D CA -0.264 53.709 54.000 -0.045 0.000 1.001 263 D CB 0.326 41.105 40.800 -0.035 0.000 1.049 263 D HN 0.142 nan 8.370 nan 0.000 0.515 264 V N -1.393 118.399 119.914 -0.202 0.000 2.809 264 V HA -0.159 3.964 4.120 0.004 0.000 0.256 264 V C 1.337 177.158 176.094 -0.456 0.000 1.080 264 V CA 1.175 63.147 62.300 -0.548 0.000 1.102 264 V CB -0.053 31.229 31.823 -0.902 0.000 0.705 264 V HN 0.133 nan 8.190 nan 0.000 0.475 265 D N 1.408 121.673 120.400 -0.225 0.000 2.144 265 D HA -0.130 4.512 4.640 0.004 0.000 0.200 265 D C 2.146 178.405 176.300 -0.069 0.000 0.978 265 D CA 1.693 55.618 54.000 -0.126 0.000 0.833 265 D CB -0.093 40.665 40.800 -0.070 0.000 0.961 265 D HN 0.575 nan 8.370 nan 0.000 0.470 266 K N 0.447 120.811 120.400 -0.059 0.000 2.211 266 K HA -0.027 4.295 4.320 0.004 0.000 0.203 266 K C 2.150 178.764 176.600 0.022 0.000 1.050 266 K CA 0.517 56.794 56.287 -0.017 0.000 0.945 266 K CB 0.050 32.538 32.500 -0.021 0.000 0.732 266 K HN 0.176 nan 8.250 nan 0.000 0.451 267 L N 0.207 121.443 121.223 0.022 0.000 2.375 267 L HA 0.040 4.382 4.340 0.004 0.000 0.215 267 L C 2.240 179.313 176.870 0.339 0.000 1.108 267 L CA 0.344 55.302 54.840 0.196 0.000 0.830 267 L CB -0.224 41.992 42.059 0.261 0.000 0.959 267 L HN 0.070 nan 8.230 nan 0.000 0.457 268 R N 0.611 121.225 120.500 0.190 0.000 2.094 268 R HA -0.175 4.168 4.340 0.004 0.000 0.239 268 R C -0.300 176.136 176.300 0.226 0.000 1.137 268 R CA 1.817 58.072 56.100 0.258 0.000 0.943 268 R CB -1.602 28.776 30.300 0.130 0.000 0.850 268 R HN 0.312 nan 8.270 nan 0.000 0.433 269 P HA -0.193 nan 4.420 nan 0.000 0.216 269 P C 0.896 178.254 177.300 0.097 0.000 1.150 269 P CA 1.130 64.292 63.100 0.103 0.000 0.837 269 P CB -0.128 31.618 31.700 0.078 0.000 0.786 270 Y N -0.677 119.614 120.300 -0.015 0.000 2.145 270 Y HA -0.249 4.303 4.550 0.003 0.000 0.286 270 Y C 2.106 177.896 175.900 -0.184 0.000 1.145 270 Y CA 1.593 59.606 58.100 -0.144 0.000 1.148 270 Y CB -1.111 37.180 38.460 -0.281 0.000 0.981 270 Y HN -0.107 nan 8.280 nan 0.000 0.507 271 Y N -0.016 120.288 120.300 0.007 0.000 2.314 271 Y HA -0.181 4.371 4.550 0.003 0.000 0.293 271 Y C 2.691 178.551 175.900 -0.067 0.000 1.129 271 Y CA 1.545 59.606 58.100 -0.066 0.000 1.201 271 Y CB -0.888 37.646 38.460 0.124 0.000 0.999 271 Y HN 0.187 nan 8.280 nan 0.000 0.541 272 Q N 0.377 120.242 119.800 0.107 0.000 2.112 272 Q HA -0.132 4.210 4.340 0.004 0.000 0.206 272 Q C 2.511 178.489 176.000 -0.037 0.000 0.987 272 Q CA 2.040 57.867 55.803 0.040 0.000 0.858 272 Q CB -0.903 27.870 28.738 0.057 0.000 0.905 272 Q HN 0.459 nan 8.270 nan 0.000 0.420 273 G N 0.259 109.001 108.800 -0.097 0.000 2.440 273 G HA2 -0.227 3.736 3.960 0.004 0.000 0.218 273 G HA3 -0.227 3.736 3.960 0.004 0.000 0.218 273 G C 1.328 176.134 174.900 -0.157 0.000 1.154 273 G CA 0.995 46.018 45.100 -0.129 0.000 0.767 273 G HN 0.385 nan 8.290 nan 0.000 0.552 274 L N -0.064 121.034 121.223 -0.209 0.000 2.056 274 L HA -0.003 4.339 4.340 0.004 0.000 0.207 274 L C 2.889 179.777 176.870 0.030 0.000 1.078 274 L CA 0.691 55.487 54.840 -0.074 0.000 0.749 274 L CB -0.463 41.547 42.059 -0.082 0.000 0.901 274 L HN 0.201 nan 8.230 nan 0.000 0.433 275 I N 0.130 120.699 120.570 -0.002 0.000 2.163 275 I HA -0.331 3.842 4.170 0.004 0.000 0.243 275 I C 2.147 178.212 176.117 -0.086 0.000 1.085 275 I CA 1.379 62.659 61.300 -0.033 0.000 1.347 275 I CB -0.443 37.550 38.000 -0.012 0.000 1.044 275 I HN 0.256 nan 8.210 nan 0.000 0.408 276 D N 0.666 121.015 120.400 -0.084 0.000 2.182 276 D HA -0.219 4.423 4.640 0.004 0.000 0.201 276 D C 2.084 178.294 176.300 -0.150 0.000 0.986 276 D CA 1.228 55.167 54.000 -0.101 0.000 0.847 276 D CB -0.179 40.572 40.800 -0.081 0.000 0.942 276 D HN 0.335 nan 8.370 nan 0.000 0.467 277 K N -0.913 119.363 120.400 -0.207 0.000 2.076 277 K HA -0.104 4.218 4.320 0.004 0.000 0.204 277 K C 1.292 177.615 176.600 -0.462 0.000 1.051 277 K CA 0.927 56.983 56.287 -0.386 0.000 0.949 277 K CB 0.112 32.280 32.500 -0.554 0.000 0.726 277 K HN 0.139 nan 8.250 nan 0.000 0.443 278 Y N -1.165 119.058 120.300 -0.128 0.000 2.483 278 Y HA 0.149 4.701 4.550 0.004 0.000 0.258 278 Y C 0.512 176.223 175.900 -0.316 0.000 1.083 278 Y CA -0.524 57.485 58.100 -0.152 0.000 1.283 278 Y CB 0.986 39.390 38.460 -0.094 0.000 1.178 278 Y HN 0.238 nan 8.280 nan 0.000 0.515 279 C N -1.157 117.972 119.300 -0.285 0.000 3.104 279 C HA 0.428 4.891 4.460 0.004 0.000 0.206 279 C C -2.847 171.929 174.990 -0.356 0.000 1.429 279 C CA -1.905 56.740 59.018 -0.622 0.000 1.105 279 C CB -0.770 26.027 27.740 -1.571 0.000 1.904 279 C HN -0.023 nan 8.230 nan 0.000 0.626 280 P HA 0.532 nan 4.420 nan 0.000 0.277 280 P C 0.772 178.031 177.300 -0.069 0.000 1.240 280 P CA 1.668 64.699 63.100 -0.115 0.000 0.798 280 P CB 1.146 32.789 31.700 -0.096 0.000 0.979 281 G N 1.383 110.169 108.800 -0.024 0.000 2.681 281 G HA2 -0.198 3.765 3.960 0.004 0.000 0.220 281 G HA3 -0.198 3.765 3.960 0.004 0.000 0.220 281 G C -0.856 174.079 174.900 0.058 0.000 1.353 281 G CA -0.553 44.554 45.100 0.012 0.000 0.872 281 G HN 0.521 nan 8.290 nan 0.000 0.557 282 I N 1.095 121.711 120.570 0.077 0.000 2.416 282 I HA 0.435 4.607 4.170 0.004 0.000 0.288 282 I C 0.930 177.137 176.117 0.151 0.000 1.051 282 I CA 0.151 61.532 61.300 0.134 0.000 1.375 282 I CB 0.757 38.829 38.000 0.119 0.000 1.407 282 I HN 0.497 nan 8.210 nan 0.000 0.516 283 L N 4.820 126.189 121.223 0.245 0.000 2.332 283 L HA 0.546 4.889 4.340 0.004 0.000 0.269 283 L C 0.168 177.174 176.870 0.226 0.000 1.016 283 L CA -0.740 54.203 54.840 0.173 0.000 0.809 283 L CB 1.301 43.413 42.059 0.089 0.000 1.280 283 L HN 0.419 nan 8.230 nan 0.000 0.447 284 S N -0.012 115.750 115.700 0.103 0.000 2.438 284 S HA 0.440 4.912 4.470 0.004 0.000 0.293 284 S C -1.073 173.550 174.600 0.037 0.000 1.141 284 S CA -0.602 57.721 58.200 0.206 0.000 1.080 284 S CB 0.465 63.866 63.200 0.334 0.000 0.978 284 S HN 0.306 nan 8.310 nan 0.000 0.479 285 W N 0.000 121.494 121.300 0.324 0.000 2.388 285 W HA 0.000 4.664 4.660 0.006 0.000 0.303 285 W CA 0.000 57.625 57.345 0.467 0.000 1.226 285 W CB 0.000 29.777 29.460 0.528 0.000 1.126 285 W HN 0.000 nan 8.180 nan 0.000 0.535