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 3l0i_1_D DATA FIRST_RESID 3 DATA SEQUENCE SXNPEYDYLF KLLLIGDSGV GKSCLLLRFA DDTYTESYIS TIGVDFKIRT DATA SEQUENCE IELDGKTIKL QIWDTAGQER FRTITSSYYR GAHGIIVVYD VTDQESFNNV DATA SEQUENCE KQWLQEIDRY ASENVNKLLV GNKCDLTTKK VVDYTTAKEF ADSLGIPFLE DATA SEQUENCE TSAKNATNVE QSFXTXAAEI KKR 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.505 174.600 -0.159 0.000 1.055 3 S CA 0.000 58.089 58.200 -0.185 0.000 1.107 3 S CB 0.000 63.056 63.200 -0.240 0.000 0.593 6 P HA -0.115 nan 4.420 nan 0.000 0.220 6 P C 0.265 177.486 177.300 -0.132 0.000 1.148 6 P CA 1.224 64.239 63.100 -0.142 0.000 0.803 6 P CB 0.304 31.954 31.700 -0.084 0.000 0.782 7 E N -1.000 119.104 120.200 -0.160 0.000 2.347 7 E HA -0.053 4.297 4.350 -0.000 0.000 0.196 7 E C -0.108 176.565 176.600 0.122 0.000 1.008 7 E CA 0.485 56.885 56.400 -0.001 0.000 0.852 7 E CB -0.183 29.591 29.700 0.124 0.000 0.783 7 E HN 0.503 nan 8.360 nan 0.000 0.505 8 Y N -3.707 116.572 120.300 -0.036 0.000 2.465 8 Y HA 0.241 4.791 4.550 -0.000 0.000 0.323 8 Y C -0.432 175.430 175.900 -0.063 0.000 1.191 8 Y CA -1.194 56.881 58.100 -0.042 0.000 1.082 8 Y CB 0.573 39.004 38.460 -0.048 0.000 1.334 8 Y HN -0.303 nan 8.280 nan 0.000 0.449 9 D N 1.250 121.686 120.400 0.060 0.000 2.305 9 D HA 0.030 4.670 4.640 -0.000 0.000 0.206 9 D C -0.555 175.569 176.300 -0.293 0.000 0.974 9 D CA 1.461 55.386 54.000 -0.125 0.000 0.871 9 D CB 0.395 41.153 40.800 -0.071 0.000 0.947 9 D HN 0.482 nan 8.370 nan 0.000 0.516 10 Y N -0.360 119.972 120.300 0.054 0.000 2.553 10 Y HA 0.436 4.986 4.550 -0.000 0.000 0.347 10 Y C -0.438 175.397 175.900 -0.109 0.000 1.019 10 Y CA -0.999 57.071 58.100 -0.050 0.000 1.032 10 Y CB 2.560 40.839 38.460 -0.303 0.000 1.284 10 Y HN -0.269 nan 8.280 nan 0.000 0.466 11 L N 4.220 125.486 121.223 0.073 0.000 2.457 11 L HA 0.506 4.846 4.340 -0.000 0.000 0.266 11 L C -2.153 174.814 176.870 0.162 0.000 0.979 11 L CA -0.456 54.367 54.840 -0.028 0.000 0.857 11 L CB 0.487 42.572 42.059 0.043 0.000 1.213 11 L HN 0.496 nan 8.230 nan 0.000 0.418 12 F N 3.551 123.489 119.950 -0.020 0.000 2.408 12 F HA 0.485 5.012 4.527 -0.000 0.000 0.344 12 F C 0.472 176.419 175.800 0.245 0.000 1.112 12 F CA -1.120 56.854 58.000 -0.043 0.000 1.096 12 F CB 1.336 40.313 39.000 -0.038 0.000 1.129 12 F HN 0.263 nan 8.300 nan 0.000 0.486 13 K N 4.903 125.752 120.400 0.749 0.000 2.293 13 K HA 0.631 4.950 4.320 -0.000 0.000 0.267 13 K C -1.015 175.864 176.600 0.466 0.000 1.010 13 K CA -0.436 56.209 56.287 0.597 0.000 0.875 13 K CB 1.613 34.387 32.500 0.457 0.000 1.106 13 K HN 0.503 nan 8.250 nan 0.000 0.450 14 L N 3.481 124.975 121.223 0.452 0.000 2.334 14 L HA 0.480 4.820 4.340 -0.000 0.000 0.276 14 L C -0.784 176.291 176.870 0.341 0.000 1.014 14 L CA -1.335 53.712 54.840 0.345 0.000 0.815 14 L CB 1.011 43.264 42.059 0.323 0.000 1.268 14 L HN 0.290 nan 8.230 nan 0.000 0.428 15 L N 3.356 124.724 121.223 0.241 0.000 2.287 15 L HA 0.456 4.796 4.340 -0.000 0.000 0.287 15 L C -0.677 176.306 176.870 0.188 0.000 1.022 15 L CA -0.330 54.627 54.840 0.196 0.000 0.814 15 L CB 1.538 43.660 42.059 0.105 0.000 1.217 15 L HN 0.395 nan 8.230 nan 0.000 0.420 16 L N 6.623 127.952 121.223 0.178 0.000 2.283 16 L HA 0.531 4.871 4.340 -0.000 0.000 0.281 16 L C -0.629 176.340 176.870 0.165 0.000 1.033 16 L CA 0.175 55.112 54.840 0.162 0.000 0.848 16 L CB 0.347 42.477 42.059 0.118 0.000 1.226 16 L HN 0.439 nan 8.230 nan 0.000 0.429 17 I N 4.692 125.384 120.570 0.203 0.000 2.331 17 I HA 0.750 4.920 4.170 -0.000 0.000 0.292 17 I C 0.655 176.941 176.117 0.282 0.000 0.998 17 I CA -0.260 61.184 61.300 0.241 0.000 1.267 17 I CB 1.286 39.475 38.000 0.315 0.000 1.386 17 I HN 0.729 nan 8.210 nan 0.000 0.476 18 G N 4.212 113.171 108.800 0.266 0.000 2.411 18 G HA2 0.228 4.188 3.960 -0.000 0.000 0.295 18 G HA3 0.228 4.188 3.960 -0.000 0.000 0.295 18 G C -1.785 173.269 174.900 0.257 0.000 1.542 18 G CA -0.682 44.604 45.100 0.311 0.000 0.814 18 G HN 0.373 nan 8.290 nan 0.000 0.557 19 D N -0.038 120.543 120.400 0.301 0.000 2.411 19 D HA 0.561 5.201 4.640 -0.000 0.000 0.251 19 D C 0.890 177.279 176.300 0.149 0.000 1.201 19 D CA 0.066 54.202 54.000 0.227 0.000 0.996 19 D CB 1.209 42.163 40.800 0.257 0.000 1.101 19 D HN 0.237 nan 8.370 nan 0.000 0.504 20 S N -0.892 114.874 115.700 0.110 0.000 2.572 20 S HA 0.410 4.880 4.470 -0.000 0.000 0.279 20 S C 1.063 175.709 174.600 0.077 0.000 1.341 20 S CA 0.368 58.615 58.200 0.079 0.000 1.043 20 S CB 0.864 64.098 63.200 0.057 0.000 0.887 20 S HN 0.660 nan 8.310 nan 0.000 0.516 21 G N 1.269 110.106 108.800 0.063 0.000 2.176 21 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.252 21 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.252 21 G C 0.394 175.331 174.900 0.063 0.000 1.024 21 G CA 0.230 45.363 45.100 0.055 0.000 0.755 21 G HN 0.642 nan 8.290 nan 0.000 0.507 22 V N -0.585 119.374 119.914 0.075 0.000 3.661 22 V HA 0.525 4.645 4.120 -0.000 0.000 0.271 22 V C 2.002 178.128 176.094 0.054 0.000 1.315 22 V CA 1.758 64.105 62.300 0.078 0.000 1.072 22 V CB 0.271 32.166 31.823 0.120 0.000 0.830 22 V HN 2.052 nan 8.190 nan 0.000 0.443 23 G N 0.748 109.579 108.800 0.052 0.000 2.140 23 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.211 23 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.211 23 G C 0.711 175.640 174.900 0.049 0.000 1.013 23 G CA 0.523 45.647 45.100 0.041 0.000 0.705 23 G HN 0.438 nan 8.290 nan 0.000 0.508 24 K N 0.727 121.164 120.400 0.062 0.000 2.113 24 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 24 K C 2.902 179.535 176.600 0.055 0.000 1.047 24 K CA 1.974 58.302 56.287 0.068 0.000 0.928 24 K CB -0.254 32.291 32.500 0.075 0.000 0.716 24 K HN 0.719 nan 8.250 nan 0.000 0.446 25 S N 0.817 116.543 115.700 0.042 0.000 2.387 25 S HA -0.218 4.252 4.470 -0.000 0.000 0.230 25 S C 2.253 176.880 174.600 0.045 0.000 1.035 25 S CA 1.525 59.744 58.200 0.032 0.000 1.014 25 S CB -0.967 62.247 63.200 0.023 0.000 0.836 25 S HN 0.356 nan 8.310 nan 0.000 0.466 26 C N 1.462 120.792 119.300 0.050 0.000 2.419 26 C HA 0.201 4.661 4.460 -0.000 0.000 0.283 26 C C 2.326 177.373 174.990 0.095 0.000 1.373 26 C CA 0.236 59.289 59.018 0.059 0.000 1.781 26 C CB -1.609 26.157 27.740 0.045 0.000 1.886 26 C HN 0.594 nan 8.230 nan 0.000 0.520 27 L N -0.101 121.191 121.223 0.115 0.000 2.591 27 L HA 0.140 4.480 4.340 -0.000 0.000 0.228 27 L C 1.331 178.353 176.870 0.254 0.000 1.133 27 L CA 0.686 55.648 54.840 0.202 0.000 0.880 27 L CB -0.272 41.908 42.059 0.202 0.000 1.033 27 L HN 0.364 nan 8.230 nan 0.000 0.450 28 L N -0.585 120.726 121.223 0.147 0.000 3.066 28 L HA 0.163 4.503 4.340 -0.000 0.000 0.265 28 L C 1.543 178.523 176.870 0.184 0.000 1.232 28 L CA -0.135 54.783 54.840 0.129 0.000 1.031 28 L CB 0.332 42.374 42.059 -0.028 0.000 1.379 28 L HN 0.246 nan 8.230 nan 0.000 0.563 29 L N -0.438 120.877 121.223 0.153 0.000 2.376 29 L HA -0.050 4.290 4.340 -0.000 0.000 0.219 29 L C 2.005 178.915 176.870 0.067 0.000 1.133 29 L CA 1.024 55.919 54.840 0.092 0.000 0.816 29 L CB -0.209 41.891 42.059 0.067 0.000 0.933 29 L HN 0.314 nan 8.230 nan 0.000 0.449 30 R N -1.196 119.347 120.500 0.072 0.000 2.388 30 R HA 0.184 4.524 4.340 -0.000 0.000 0.247 30 R C -0.550 175.595 176.300 -0.258 0.000 0.931 30 R CA -0.141 55.904 56.100 -0.090 0.000 1.082 30 R CB 0.303 30.518 30.300 -0.143 0.000 1.135 30 R HN 0.019 nan 8.270 nan 0.000 0.525 31 F N -0.359 119.514 119.950 -0.127 0.000 2.523 31 F HA 0.639 5.166 4.527 -0.000 0.000 0.329 31 F C 0.371 176.112 175.800 -0.098 0.000 1.061 31 F CA -1.085 56.833 58.000 -0.137 0.000 0.967 31 F CB 1.482 40.381 39.000 -0.168 0.000 1.218 31 F HN -0.151 nan 8.300 nan 0.000 0.480 32 A N 0.756 123.627 122.820 0.085 0.000 2.423 32 A HA 0.603 4.923 4.320 -0.000 0.000 0.304 32 A C -1.334 176.248 177.584 -0.005 0.000 1.104 32 A CA -0.902 51.147 52.037 0.020 0.000 0.757 32 A CB 0.778 19.772 19.000 -0.010 0.000 1.313 32 A HN 0.618 nan 8.150 nan 0.000 0.423 33 D N 1.536 121.910 120.400 -0.045 0.000 2.455 33 D HA 0.122 4.762 4.640 -0.000 0.000 0.241 33 D C -0.263 176.005 176.300 -0.054 0.000 1.138 33 D CA 0.571 54.515 54.000 -0.094 0.000 0.877 33 D CB 0.664 41.401 40.800 -0.104 0.000 1.187 33 D HN 0.460 nan 8.370 nan 0.000 0.451 34 D N 0.474 120.839 120.400 -0.057 0.000 2.458 34 D HA -0.050 4.590 4.640 -0.000 0.000 0.243 34 D C 1.095 177.415 176.300 0.033 0.000 1.146 34 D CA 0.179 54.199 54.000 0.032 0.000 0.877 34 D CB 0.769 41.642 40.800 0.121 0.000 1.176 34 D HN 0.332 nan 8.370 nan 0.000 0.461 35 T N 1.422 116.010 114.554 0.056 0.000 3.113 35 T HA -0.089 4.261 4.350 -0.000 0.000 0.256 35 T C 1.131 175.861 174.700 0.050 0.000 1.131 35 T CA -0.152 61.967 62.100 0.031 0.000 1.074 35 T CB -0.396 68.487 68.868 0.024 0.000 0.944 35 T HN 0.418 nan 8.240 nan 0.000 0.516 36 Y N 2.455 122.762 120.300 0.011 0.000 2.712 36 Y HA 0.380 4.930 4.550 -0.000 0.000 0.333 36 Y C 0.305 176.212 175.900 0.012 0.000 1.225 36 Y CA 0.354 58.468 58.100 0.024 0.000 1.499 36 Y CB 0.335 38.826 38.460 0.052 0.000 1.288 36 Y HN 0.098 nan 8.280 nan 0.000 0.575 37 T N 5.656 119.672 114.554 -0.897 0.000 2.883 37 T HA 0.460 4.810 4.350 -0.000 0.000 0.301 37 T C -1.828 172.404 174.700 -0.780 0.000 1.158 37 T CA -0.727 60.962 62.100 -0.685 0.000 1.007 37 T CB 1.419 70.114 68.868 -0.288 0.000 1.186 37 T HN 0.829 nan 8.240 nan 0.000 0.499 38 E N 0.821 120.805 120.200 -0.360 0.000 2.390 38 E HA 0.495 4.844 4.350 -0.000 0.000 0.280 38 E C 0.534 177.116 176.600 -0.031 0.000 0.992 38 E CA -0.553 55.761 56.400 -0.144 0.000 0.790 38 E CB 1.425 31.145 29.700 0.033 0.000 1.248 38 E HN 0.464 nan 8.360 nan 0.000 0.447 39 S N 1.267 116.977 115.700 0.017 0.000 2.378 39 S HA -0.281 4.189 4.470 -0.000 0.000 0.229 39 S C 1.532 176.173 174.600 0.069 0.000 1.052 39 S CA 2.066 60.288 58.200 0.037 0.000 1.084 39 S CB -0.524 62.711 63.200 0.059 0.000 0.950 39 S HN 0.633 nan 8.310 nan 0.000 0.440 40 Y N 1.447 121.751 120.300 0.007 0.000 2.242 40 Y HA -0.007 4.543 4.550 -0.000 0.000 0.291 40 Y C 1.961 177.870 175.900 0.014 0.000 1.137 40 Y CA 1.213 59.322 58.100 0.016 0.000 1.181 40 Y CB -0.224 38.255 38.460 0.032 0.000 0.989 40 Y HN 0.178 nan 8.280 nan 0.000 0.527 41 I N -0.610 119.928 120.570 -0.053 0.000 2.394 41 I HA -0.272 3.898 4.170 -0.000 0.000 0.251 41 I C 2.324 178.346 176.117 -0.158 0.000 1.136 41 I CA 1.210 62.434 61.300 -0.127 0.000 1.425 41 I CB -0.405 37.613 38.000 0.031 0.000 1.079 41 I HN 0.121 nan 8.210 nan 0.000 0.425 42 S N 0.246 115.874 115.700 -0.121 0.000 2.400 42 S HA -0.203 4.267 4.470 -0.000 0.000 0.232 42 S C 2.151 176.675 174.600 -0.127 0.000 1.025 42 S CA 2.046 60.179 58.200 -0.113 0.000 0.993 42 S CB -0.563 62.585 63.200 -0.086 0.000 0.808 42 S HN 0.669 nan 8.310 nan 0.000 0.478 43 T N -1.180 113.276 114.554 -0.164 0.000 3.023 43 T HA 0.176 4.526 4.350 -0.000 0.000 0.266 43 T C 1.424 176.016 174.700 -0.180 0.000 1.093 43 T CA 0.730 62.737 62.100 -0.154 0.000 1.129 43 T CB -0.051 68.733 68.868 -0.140 0.000 0.899 43 T HN 0.344 nan 8.240 nan 0.000 0.491 44 I N -0.287 120.136 120.570 -0.245 0.000 4.706 44 I HA 0.517 4.687 4.170 -0.000 0.000 0.321 44 I C 0.964 176.982 176.117 -0.165 0.000 1.249 44 I CA 1.131 62.302 61.300 -0.215 0.000 1.321 44 I CB 0.929 38.746 38.000 -0.306 0.000 1.342 44 I HN 0.603 nan 8.210 nan 0.000 0.463 45 G N 1.129 109.823 108.800 -0.176 0.000 2.782 45 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.228 45 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.228 45 G C -0.313 174.501 174.900 -0.143 0.000 1.372 45 G CA -0.202 44.807 45.100 -0.151 0.000 0.862 45 G HN 1.132 nan 8.290 nan 0.000 0.547 46 V N -3.656 116.133 119.914 -0.208 0.000 3.284 46 V HA 0.925 5.045 4.120 -0.000 0.000 0.309 46 V C 0.674 176.631 176.094 -0.229 0.000 1.190 46 V CA 0.662 62.807 62.300 -0.258 0.000 1.038 46 V CB 2.067 33.492 31.823 -0.664 0.000 1.198 46 V HN 1.451 nan 8.190 nan 0.000 0.465 47 D N -0.743 119.564 120.400 -0.156 0.000 2.563 47 D HA 0.226 4.865 4.640 -0.000 0.000 0.237 47 D C -0.166 176.108 176.300 -0.043 0.000 1.282 47 D CA -0.071 53.909 54.000 -0.033 0.000 0.816 47 D CB -0.107 40.765 40.800 0.120 0.000 1.066 47 D HN 0.625 nan 8.370 nan 0.000 0.501 48 F N -0.549 119.242 119.950 -0.265 0.000 2.577 48 F HA 0.804 5.330 4.527 -0.000 0.000 0.318 48 F C -0.437 175.136 175.800 -0.379 0.000 1.065 48 F CA -1.124 56.540 58.000 -0.559 0.000 0.929 48 F CB 1.738 39.946 39.000 -1.321 0.000 1.237 48 F HN -0.375 nan 8.300 nan 0.000 0.468 49 K N 2.324 122.615 120.400 -0.182 0.000 2.433 49 K HA 0.812 5.132 4.320 -0.000 0.000 0.252 49 K C -1.275 175.353 176.600 0.046 0.000 1.015 49 K CA -1.032 55.197 56.287 -0.096 0.000 0.860 49 K CB 3.210 35.659 32.500 -0.085 0.000 1.359 49 K HN 0.857 nan 8.250 nan 0.000 0.452 50 I N -2.064 118.583 120.570 0.129 0.000 3.074 50 I HA 0.693 4.863 4.170 -0.000 0.000 0.310 50 I C -1.273 174.890 176.117 0.077 0.000 1.153 50 I CA -1.091 60.288 61.300 0.132 0.000 0.993 50 I CB 2.475 40.497 38.000 0.037 0.000 1.237 50 I HN 0.724 nan 8.210 nan 0.000 0.443 51 R N 0.982 121.457 120.500 -0.042 0.000 2.709 51 R HA 0.663 5.003 4.340 -0.000 0.000 0.270 51 R C -1.686 174.511 176.300 -0.171 0.000 1.038 51 R CA -0.556 55.431 56.100 -0.188 0.000 0.872 51 R CB 1.547 31.559 30.300 -0.480 0.000 1.259 51 R HN 0.838 nan 8.270 nan 0.000 0.473 52 T N -0.285 114.179 114.554 -0.151 0.000 2.908 52 T HA 0.756 5.106 4.350 -0.000 0.000 0.290 52 T C 0.253 174.879 174.700 -0.123 0.000 1.034 52 T CA -0.820 61.207 62.100 -0.122 0.000 1.010 52 T CB 1.288 70.119 68.868 -0.063 0.000 1.068 52 T HN 0.694 nan 8.240 nan 0.000 0.481 53 I N -1.614 118.893 120.570 -0.106 0.000 2.969 53 I HA 0.751 4.920 4.170 -0.000 0.000 0.307 53 I C -0.777 175.306 176.117 -0.057 0.000 1.149 53 I CA -1.296 59.955 61.300 -0.082 0.000 1.008 53 I CB 2.430 40.384 38.000 -0.078 0.000 1.232 53 I HN 0.839 nan 8.210 nan 0.000 0.435 54 E N 4.782 124.960 120.200 -0.037 0.000 2.134 54 E HA 0.623 4.973 4.350 -0.000 0.000 0.278 54 E C -1.832 174.756 176.600 -0.020 0.000 0.959 54 E CA -0.658 55.730 56.400 -0.020 0.000 0.783 54 E CB 1.424 31.119 29.700 -0.010 0.000 1.095 54 E HN 0.677 nan 8.360 nan 0.000 0.399 55 L N 4.536 125.744 121.223 -0.025 0.000 2.409 55 L HA 0.313 4.652 4.340 -0.000 0.000 0.272 55 L C -0.774 176.087 176.870 -0.014 0.000 0.980 55 L CA -0.906 53.919 54.840 -0.026 0.000 0.826 55 L CB 1.903 43.933 42.059 -0.048 0.000 1.268 55 L HN 0.730 nan 8.230 nan 0.000 0.407 56 D N 2.859 123.259 120.400 -0.000 0.000 2.772 56 D HA -0.192 4.448 4.640 -0.000 0.000 0.233 56 D C 1.090 177.408 176.300 0.030 0.000 1.143 56 D CA 1.417 55.426 54.000 0.014 0.000 0.700 56 D CB -0.905 39.903 40.800 0.014 0.000 1.076 56 D HN 1.130 nan 8.370 nan 0.000 0.430 57 G N -0.570 108.245 108.800 0.025 0.000 2.155 57 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.257 57 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.257 57 G C 0.212 175.140 174.900 0.046 0.000 0.983 57 G CA 0.951 46.069 45.100 0.030 0.000 0.676 57 G HN 0.519 nan 8.290 nan 0.000 0.528 58 K N -0.033 120.404 120.400 0.062 0.000 2.318 58 K HA 0.558 4.878 4.320 -0.000 0.000 0.249 58 K C -0.377 176.277 176.600 0.089 0.000 0.942 58 K CA -0.672 55.680 56.287 0.108 0.000 0.808 58 K CB 1.653 34.294 32.500 0.235 0.000 1.189 58 K HN 0.037 nan 8.250 nan 0.000 0.428 59 T N 2.629 117.242 114.554 0.099 0.000 2.761 59 T HA 0.315 4.665 4.350 -0.000 0.000 0.296 59 T C 0.134 174.890 174.700 0.094 0.000 0.934 59 T CA -0.152 61.993 62.100 0.074 0.000 1.091 59 T CB -0.020 68.893 68.868 0.076 0.000 0.896 59 T HN 0.289 nan 8.240 nan 0.000 0.515 60 I N 3.545 124.098 120.570 -0.029 0.000 2.362 60 I HA 0.356 4.526 4.170 -0.000 0.000 0.289 60 I C 0.336 176.323 176.117 -0.216 0.000 0.994 60 I CA -0.804 60.382 61.300 -0.189 0.000 1.158 60 I CB 1.525 39.292 38.000 -0.388 0.000 1.315 60 I HN 0.359 nan 8.210 nan 0.000 0.451 61 K N 6.238 126.483 120.400 -0.259 0.000 2.258 61 K HA 0.461 4.781 4.320 -0.000 0.000 0.284 61 K C -1.316 175.138 176.600 -0.244 0.000 1.051 61 K CA -0.616 55.487 56.287 -0.306 0.000 0.923 61 K CB 0.833 32.957 32.500 -0.628 0.000 1.046 61 K HN 0.356 nan 8.250 nan 0.000 0.474 62 L N 4.304 125.458 121.223 -0.115 0.000 2.298 62 L HA 0.314 4.654 4.340 -0.000 0.000 0.284 62 L C -0.458 176.476 176.870 0.107 0.000 1.013 62 L CA 0.068 54.948 54.840 0.068 0.000 0.824 62 L CB 1.318 43.454 42.059 0.129 0.000 1.221 62 L HN 0.639 nan 8.230 nan 0.000 0.418 63 Q N 3.590 123.441 119.800 0.084 0.000 2.333 63 Q HA 0.617 4.957 4.340 -0.000 0.000 0.268 63 Q C -1.356 174.589 176.000 -0.091 0.000 1.007 63 Q CA -0.326 55.418 55.803 -0.097 0.000 0.810 63 Q CB 1.931 30.504 28.738 -0.275 0.000 1.264 63 Q HN 0.657 nan 8.270 nan 0.000 0.452 64 I N 3.756 124.185 120.570 -0.235 0.000 2.406 64 I HA 0.419 4.589 4.170 -0.000 0.000 0.290 64 I C -1.221 174.795 176.117 -0.168 0.000 0.999 64 I CA -0.623 60.579 61.300 -0.164 0.000 1.124 64 I CB 0.844 38.561 38.000 -0.472 0.000 1.289 64 I HN 0.692 nan 8.210 nan 0.000 0.441 65 W N 6.793 128.109 121.300 0.027 0.000 2.291 65 W HA 0.193 4.853 4.660 -0.000 0.000 0.312 65 W C -0.369 176.163 176.519 0.022 0.000 1.061 65 W CA -0.499 56.883 57.345 0.062 0.000 1.296 65 W CB 1.400 30.885 29.460 0.042 0.000 1.223 65 W HN 0.454 nan 8.180 nan 0.000 0.421 66 D N 3.273 123.770 120.400 0.163 0.000 2.524 66 D HA 0.075 4.715 4.640 -0.000 0.000 0.222 66 D C 0.092 176.479 176.300 0.144 0.000 1.142 66 D CA 0.073 54.144 54.000 0.118 0.000 0.973 66 D CB 0.497 41.325 40.800 0.048 0.000 1.025 66 D HN -0.016 nan 8.370 nan 0.000 0.519 67 T N 2.401 117.053 114.554 0.163 0.000 2.792 67 T HA 0.282 4.632 4.350 -0.000 0.000 0.286 67 T C 0.584 175.348 174.700 0.107 0.000 0.970 67 T CA -0.265 61.924 62.100 0.148 0.000 1.187 67 T CB 0.515 69.407 68.868 0.040 0.000 0.915 67 T HN 0.430 nan 8.240 nan 0.000 0.529 68 A N 3.180 126.071 122.820 0.120 0.000 2.540 68 A HA 0.490 4.810 4.320 -0.000 0.000 0.239 68 A C 1.693 179.341 177.584 0.108 0.000 1.061 68 A CA 0.167 52.262 52.037 0.097 0.000 0.758 68 A CB -0.680 18.376 19.000 0.093 0.000 0.991 68 A HN 1.637 nan 8.150 nan 0.000 0.502 69 G N 1.282 110.142 108.800 0.101 0.000 2.184 69 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.264 69 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.264 69 G C 1.017 176.008 174.900 0.153 0.000 0.975 69 G CA 1.176 46.356 45.100 0.133 0.000 0.642 69 G HN 1.451 nan 8.290 nan 0.000 0.536 70 Q N 0.697 120.572 119.800 0.125 0.000 2.197 70 Q HA -0.147 4.193 4.340 -0.000 0.000 0.207 70 Q C 2.111 178.151 176.000 0.067 0.000 0.984 70 Q CA 1.991 57.872 55.803 0.130 0.000 0.869 70 Q CB -0.611 28.169 28.738 0.070 0.000 0.906 70 Q HN 0.781 nan 8.270 nan 0.000 0.426 71 E N 0.293 120.499 120.200 0.010 0.000 2.338 71 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 71 E C 1.491 178.010 176.600 -0.135 0.000 1.007 71 E CA 0.350 56.735 56.400 -0.025 0.000 0.849 71 E CB 0.003 29.713 29.700 0.016 0.000 0.774 71 E HN 0.294 nan 8.360 nan 0.000 0.506 72 R N 0.129 120.441 120.500 -0.314 0.000 2.240 72 R HA 0.113 4.453 4.340 -0.000 0.000 0.203 72 R C -0.112 175.627 176.300 -0.936 0.000 1.011 72 R CA 0.400 56.052 56.100 -0.747 0.000 1.007 72 R CB -0.044 29.514 30.300 -1.236 0.000 0.911 72 R HN 0.191 nan 8.270 nan 0.000 0.468 73 F N 0.297 120.253 119.950 0.010 0.000 2.959 73 F HA 0.395 4.922 4.527 -0.000 0.000 0.379 73 F C 0.749 176.527 175.800 -0.036 0.000 1.215 73 F CA -0.808 57.197 58.000 0.010 0.000 1.190 73 F CB 0.982 40.004 39.000 0.035 0.000 1.574 73 F HN -0.399 nan 8.300 nan 0.000 0.575 74 R N 0.111 120.607 120.500 -0.007 0.000 2.480 74 R HA 0.185 4.525 4.340 -0.000 0.000 0.277 74 R C -0.012 176.152 176.300 -0.227 0.000 1.008 74 R CA -0.154 55.783 56.100 -0.271 0.000 1.090 74 R CB -0.323 29.850 30.300 -0.211 0.000 1.234 74 R HN 0.275 nan 8.270 nan 0.000 0.549 75 T N 2.835 117.353 114.554 -0.060 0.000 2.752 75 T HA 0.177 4.527 4.350 -0.000 0.000 0.295 75 T C 0.648 175.279 174.700 -0.115 0.000 0.923 75 T CA -0.121 61.958 62.100 -0.034 0.000 1.112 75 T CB 0.697 69.592 68.868 0.045 0.000 0.884 75 T HN -0.098 nan 8.240 nan 0.000 0.525 76 I N 4.564 125.057 120.570 -0.128 0.000 2.517 76 I HA 0.218 4.388 4.170 -0.000 0.000 0.285 76 I C 1.022 177.232 176.117 0.154 0.000 1.106 76 I CA 0.365 61.598 61.300 -0.112 0.000 1.402 76 I CB -0.336 37.661 38.000 -0.005 0.000 1.399 76 I HN 0.589 nan 8.210 nan 0.000 0.535 77 T N 3.604 118.295 114.554 0.228 0.000 2.841 77 T HA 0.234 4.584 4.350 -0.000 0.000 0.296 77 T C 1.232 175.718 174.700 -0.356 0.000 1.166 77 T CA -0.462 61.692 62.100 0.089 0.000 1.007 77 T CB 1.753 70.657 68.868 0.060 0.000 1.253 77 T HN 0.571 nan 8.240 nan 0.000 0.511 78 S N 1.209 116.494 115.700 -0.692 0.000 2.400 78 S HA -0.176 4.294 4.470 -0.000 0.000 0.234 78 S C 1.929 176.131 174.600 -0.663 0.000 1.049 78 S CA 1.849 59.408 58.200 -1.068 0.000 1.039 78 S CB -0.569 62.345 63.200 -0.478 0.000 0.856 78 S HN 0.829 nan 8.310 nan 0.000 0.465 79 S N -0.209 115.261 115.700 -0.382 0.000 2.660 79 S HA 0.081 4.551 4.470 -0.000 0.000 0.228 79 S C 0.827 175.148 174.600 -0.465 0.000 0.966 79 S CA 0.329 58.308 58.200 -0.368 0.000 0.940 79 S CB -0.480 62.519 63.200 -0.335 0.000 0.773 79 S HN 0.633 nan 8.310 nan 0.000 0.535 80 Y N -0.204 119.949 120.300 -0.244 0.000 2.467 80 Y HA 0.231 4.781 4.550 -0.000 0.000 0.259 80 Y C 1.159 177.076 175.900 0.028 0.000 1.084 80 Y CA -0.534 57.524 58.100 -0.070 0.000 1.275 80 Y CB 0.479 38.953 38.460 0.023 0.000 1.208 80 Y HN 0.530 nan 8.280 nan 0.000 0.511 81 Y N -2.094 118.283 120.300 0.127 0.000 2.779 81 Y HA 0.601 5.151 4.550 -0.000 0.000 0.251 81 Y C -0.410 175.506 175.900 0.027 0.000 1.145 81 Y CA -1.214 56.942 58.100 0.094 0.000 1.201 81 Y CB -0.095 38.454 38.460 0.148 0.000 1.281 81 Y HN -0.335 nan 8.280 nan 0.000 0.563 82 R N 0.180 120.612 120.500 -0.114 0.000 2.725 82 R HA 0.539 4.879 4.340 -0.000 0.000 0.277 82 R C 0.166 176.373 176.300 -0.155 0.000 0.987 82 R CA -0.884 55.164 56.100 -0.087 0.000 0.901 82 R CB 1.862 32.087 30.300 -0.125 0.000 1.207 82 R HN 0.482 nan 8.270 nan 0.000 0.463 83 G N 0.613 109.322 108.800 -0.151 0.000 2.272 83 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.280 83 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.280 83 G C -0.483 174.269 174.900 -0.247 0.000 1.067 83 G CA 0.449 45.422 45.100 -0.211 0.000 0.902 83 G HN 0.784 nan 8.290 nan 0.000 0.500 84 A N -1.296 121.391 122.820 -0.221 0.000 2.520 84 A HA 0.805 5.125 4.320 -0.000 0.000 0.298 84 A C 0.192 177.664 177.584 -0.187 0.000 1.051 84 A CA 0.099 52.039 52.037 -0.162 0.000 0.690 84 A CB 0.732 19.707 19.000 -0.041 0.000 1.281 84 A HN 0.423 nan 8.150 nan 0.000 0.402 85 H N 1.172 120.282 119.070 0.066 0.000 2.497 85 H HA 0.368 4.924 4.556 -0.000 0.000 0.282 85 H C 1.179 176.524 175.328 0.029 0.000 1.003 85 H CA 1.354 57.412 56.048 0.017 0.000 1.307 85 H CB 0.676 30.416 29.762 -0.037 0.000 1.437 85 H HN 0.799 nan 8.280 nan 0.000 0.544 86 G N -0.229 108.687 108.800 0.195 0.000 2.706 86 G HA2 0.566 4.526 3.960 -0.000 0.000 0.297 86 G HA3 0.566 4.526 3.960 -0.000 0.000 0.297 86 G C -1.418 173.584 174.900 0.171 0.000 1.403 86 G CA -0.654 44.546 45.100 0.168 0.000 0.954 86 G HN 0.087 nan 8.290 nan 0.000 0.500 87 I N 1.247 121.909 120.570 0.153 0.000 2.447 87 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 87 I C -0.958 175.258 176.117 0.166 0.000 1.023 87 I CA -0.616 60.783 61.300 0.166 0.000 1.083 87 I CB 2.149 40.249 38.000 0.168 0.000 1.245 87 I HN 0.195 nan 8.210 nan 0.000 0.434 88 I N 7.151 127.827 120.570 0.177 0.000 2.339 88 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 88 I C -0.253 175.984 176.117 0.199 0.000 0.994 88 I CA -0.525 60.870 61.300 0.159 0.000 1.191 88 I CB 1.613 39.692 38.000 0.132 0.000 1.343 88 I HN 0.153 nan 8.210 nan 0.000 0.458 89 V N 6.745 126.794 119.914 0.225 0.000 2.483 89 V HA 0.604 4.724 4.120 -0.000 0.000 0.295 89 V C -0.223 176.043 176.094 0.287 0.000 1.035 89 V CA -0.790 61.683 62.300 0.287 0.000 0.896 89 V CB 1.837 33.859 31.823 0.333 0.000 0.986 89 V HN 0.396 nan 8.190 nan 0.000 0.447 90 V N 5.065 125.153 119.914 0.290 0.000 2.483 90 V HA 0.523 4.643 4.120 -0.000 0.000 0.297 90 V C -0.827 175.428 176.094 0.270 0.000 1.027 90 V CA -0.749 61.683 62.300 0.220 0.000 0.855 90 V CB 1.373 33.280 31.823 0.140 0.000 0.995 90 V HN 0.890 nan 8.190 nan 0.000 0.424 91 Y N 0.960 121.367 120.300 0.178 0.000 2.528 91 Y HA 0.827 5.377 4.550 -0.000 0.000 0.335 91 Y C -0.348 175.627 175.900 0.126 0.000 1.093 91 Y CA -1.431 56.755 58.100 0.145 0.000 1.134 91 Y CB 1.230 39.791 38.460 0.169 0.000 1.253 91 Y HN 0.573 nan 8.280 nan 0.000 0.478 92 D N 1.561 122.061 120.400 0.166 0.000 2.295 92 D HA 0.038 4.678 4.640 -0.000 0.000 0.248 92 D C 0.481 176.879 176.300 0.163 0.000 1.154 92 D CA -0.198 53.846 54.000 0.073 0.000 0.857 92 D CB 2.015 42.869 40.800 0.090 0.000 1.117 92 D HN 0.611 nan 8.370 nan 0.000 0.468 93 V N 3.614 123.553 119.914 0.042 0.000 3.078 93 V HA -0.153 3.967 4.120 -0.000 0.000 0.265 93 V C 1.971 178.132 176.094 0.112 0.000 1.122 93 V CA 2.504 64.880 62.300 0.128 0.000 1.141 93 V CB -0.486 31.363 31.823 0.043 0.000 0.735 93 V HN 0.844 nan 8.190 nan 0.000 0.498 94 T N -3.764 110.841 114.554 0.085 0.000 3.069 94 T HA 0.108 4.458 4.350 -0.000 0.000 0.252 94 T C 0.379 175.115 174.700 0.060 0.000 1.053 94 T CA 0.038 62.173 62.100 0.058 0.000 0.964 94 T CB 0.127 69.019 68.868 0.041 0.000 1.005 94 T HN 0.378 nan 8.240 nan 0.000 0.532 95 D N 0.969 121.423 120.400 0.091 0.000 2.471 95 D HA 0.291 4.931 4.640 -0.000 0.000 0.245 95 D C 0.839 177.191 176.300 0.087 0.000 1.116 95 D CA -0.445 53.602 54.000 0.078 0.000 0.853 95 D CB 2.212 43.062 40.800 0.083 0.000 1.123 95 D HN 0.042 nan 8.370 nan 0.000 0.540 96 Q N 2.937 122.765 119.800 0.046 0.000 2.123 96 Q HA -0.130 4.210 4.340 -0.000 0.000 0.199 96 Q C 1.392 177.402 176.000 0.016 0.000 0.966 96 Q CA 1.696 57.522 55.803 0.037 0.000 0.845 96 Q CB 0.096 28.840 28.738 0.010 0.000 0.907 96 Q HN 0.509 nan 8.270 nan 0.000 0.439 97 E N -0.424 119.772 120.200 -0.008 0.000 2.110 97 E HA -0.152 4.197 4.350 -0.000 0.000 0.193 97 E C 1.881 178.429 176.600 -0.086 0.000 0.988 97 E CA 1.358 57.726 56.400 -0.054 0.000 0.804 97 E CB -0.624 29.057 29.700 -0.031 0.000 0.745 97 E HN 0.343 nan 8.360 nan 0.000 0.458 98 S N -1.027 114.670 115.700 -0.005 0.000 2.359 98 S HA -0.219 4.251 4.470 -0.000 0.000 0.223 98 S C 1.827 176.404 174.600 -0.038 0.000 1.039 98 S CA 1.516 59.733 58.200 0.029 0.000 1.042 98 S CB -0.643 62.654 63.200 0.162 0.000 0.915 98 S HN 0.471 nan 8.310 nan 0.000 0.439 99 F N 2.869 122.683 119.950 -0.225 0.000 2.146 99 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 99 F C 2.058 177.530 175.800 -0.548 0.000 1.096 99 F CA 1.692 59.366 58.000 -0.543 0.000 1.275 99 F CB -0.867 37.739 39.000 -0.657 0.000 1.008 99 F HN 0.237 nan 8.300 nan 0.000 0.480 100 N N 1.003 119.407 118.700 -0.494 0.000 2.069 100 N HA -0.227 4.513 4.740 -0.000 0.000 0.191 100 N C 1.527 176.633 175.510 -0.674 0.000 1.031 100 N CA 1.898 54.599 53.050 -0.581 0.000 0.852 100 N CB -1.025 37.270 38.487 -0.320 0.000 1.018 100 N HN 0.485 nan 8.380 nan 0.000 0.423 101 N N 0.038 118.342 118.700 -0.661 0.000 2.094 101 N HA -0.116 4.624 4.740 -0.000 0.000 0.191 101 N C 1.722 176.303 175.510 -1.548 0.000 1.023 101 N CA 0.989 53.397 53.050 -1.069 0.000 0.857 101 N CB -0.026 37.815 38.487 -1.077 0.000 1.013 101 N HN -0.027 nan 8.380 nan 0.000 0.426 102 V N 1.729 121.014 119.914 -1.048 0.000 2.307 102 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 102 V C 2.060 177.831 176.094 -0.539 0.000 1.045 102 V CA 1.527 63.461 62.300 -0.610 0.000 1.024 102 V CB -0.404 31.294 31.823 -0.208 0.000 0.651 102 V HN 0.287 nan 8.190 nan 0.000 0.449 103 K N -0.264 119.562 120.400 -0.958 0.000 2.059 103 K HA -0.324 3.996 4.320 -0.000 0.000 0.212 103 K C 2.234 178.595 176.600 -0.399 0.000 1.050 103 K CA 2.096 57.715 56.287 -1.112 0.000 0.927 103 K CB -0.328 31.231 32.500 -1.567 0.000 0.714 103 K HN 0.494 nan 8.250 nan 0.000 0.447 104 Q N -0.065 119.461 119.800 -0.456 0.000 2.046 104 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 104 Q C 1.984 177.987 176.000 0.007 0.000 0.975 104 Q CA 1.459 57.127 55.803 -0.226 0.000 0.836 104 Q CB 0.030 28.598 28.738 -0.284 0.000 0.896 104 Q HN 0.416 nan 8.270 nan 0.000 0.428 105 W N 0.792 122.049 121.300 -0.073 0.000 2.379 105 W HA -0.102 4.559 4.660 0.000 0.000 0.307 105 W C 2.161 178.691 176.519 0.018 0.000 1.200 105 W CA 0.226 57.544 57.345 -0.045 0.000 1.297 105 W CB -1.196 28.232 29.460 -0.053 0.000 1.140 105 W HN 0.201 nan 8.180 nan 0.000 0.507 106 L N 0.233 121.618 121.223 0.271 0.000 2.042 106 L HA -0.296 4.044 4.340 -0.000 0.000 0.210 106 L C 2.678 179.627 176.870 0.132 0.000 1.076 106 L CA 1.845 56.821 54.840 0.226 0.000 0.749 106 L CB -0.657 41.579 42.059 0.295 0.000 0.893 106 L HN 0.071 nan 8.230 nan 0.000 0.432 107 Q N 0.062 119.944 119.800 0.136 0.000 2.030 107 Q HA -0.271 4.069 4.340 -0.000 0.000 0.204 107 Q C 1.998 177.955 176.000 -0.072 0.000 0.986 107 Q CA 2.083 57.903 55.803 0.029 0.000 0.843 107 Q CB 0.051 28.820 28.738 0.052 0.000 0.904 107 Q HN 0.436 nan 8.270 nan 0.000 0.420 108 E N -0.208 119.983 120.200 -0.015 0.000 2.106 108 E HA -0.161 4.188 4.350 -0.000 0.000 0.192 108 E C 1.942 178.483 176.600 -0.098 0.000 0.984 108 E CA 1.213 57.571 56.400 -0.071 0.000 0.806 108 E CB -0.059 29.723 29.700 0.137 0.000 0.750 108 E HN 0.403 nan 8.360 nan 0.000 0.458 109 I N 0.996 121.602 120.570 0.060 0.000 2.179 109 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 109 I C 2.181 178.275 176.117 -0.038 0.000 1.088 109 I CA 1.447 62.812 61.300 0.108 0.000 1.357 109 I CB -0.131 37.992 38.000 0.204 0.000 1.051 109 I HN 0.077 nan 8.210 nan 0.000 0.409 110 D N 0.436 120.793 120.400 -0.073 0.000 2.144 110 D HA -0.217 4.423 4.640 -0.000 0.000 0.199 110 D C 2.343 178.509 176.300 -0.223 0.000 0.984 110 D CA 1.144 55.075 54.000 -0.116 0.000 0.834 110 D CB 0.016 40.747 40.800 -0.115 0.000 0.955 110 D HN 0.059 nan 8.370 nan 0.000 0.465 111 R N -1.399 118.860 120.500 -0.402 0.000 2.075 111 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 111 R C 1.250 177.190 176.300 -0.600 0.000 1.126 111 R CA 1.309 57.041 56.100 -0.613 0.000 0.963 111 R CB -0.046 29.647 30.300 -1.012 0.000 0.858 111 R HN 0.340 nan 8.270 nan 0.000 0.435 112 Y N -1.178 118.921 120.300 -0.335 0.000 2.498 112 Y HA 0.404 4.954 4.550 -0.000 0.000 0.259 112 Y C 0.716 176.276 175.900 -0.567 0.000 1.086 112 Y CA -0.408 57.321 58.100 -0.618 0.000 1.287 112 Y CB -0.216 37.519 38.460 -1.207 0.000 1.146 112 Y HN -0.015 nan 8.280 nan 0.000 0.523 113 A N 0.863 123.567 122.820 -0.194 0.000 2.498 113 A HA 0.277 4.597 4.320 -0.000 0.000 0.239 113 A C 0.922 178.521 177.584 0.024 0.000 1.068 113 A CA 0.160 52.226 52.037 0.049 0.000 0.766 113 A CB -0.074 18.989 19.000 0.104 0.000 1.003 113 A HN 0.267 nan 8.150 nan 0.000 0.497 114 S N 0.628 116.368 115.700 0.068 0.000 2.559 114 S HA -0.019 4.451 4.470 -0.000 0.000 0.282 114 S C 1.466 176.078 174.600 0.019 0.000 1.336 114 S CA 0.494 58.717 58.200 0.039 0.000 1.037 114 S CB 0.288 63.515 63.200 0.044 0.000 0.853 114 S HN 0.760 nan 8.310 nan 0.000 0.523 115 E N 3.491 123.696 120.200 0.009 0.000 2.110 115 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 115 E C 1.418 178.023 176.600 0.008 0.000 0.988 115 E CA 1.553 57.954 56.400 0.002 0.000 0.804 115 E CB -0.992 28.707 29.700 -0.002 0.000 0.745 115 E HN 0.738 nan 8.360 nan 0.000 0.458 116 N N 1.413 120.122 118.700 0.015 0.000 2.094 116 N HA -0.112 4.627 4.740 -0.000 0.000 0.191 116 N C 0.860 176.382 175.510 0.020 0.000 1.023 116 N CA 0.998 54.058 53.050 0.017 0.000 0.857 116 N CB -0.404 38.097 38.487 0.025 0.000 1.013 116 N HN 0.128 nan 8.380 nan 0.000 0.426 117 V N 1.566 121.497 119.914 0.028 0.000 2.585 117 V HA 0.046 4.166 4.120 -0.000 0.000 0.296 117 V C 0.119 176.239 176.094 0.044 0.000 1.035 117 V CA -0.491 61.833 62.300 0.040 0.000 1.084 117 V CB 0.446 32.299 31.823 0.049 0.000 0.953 117 V HN 0.263 nan 8.190 nan 0.000 0.483 118 N N 5.563 124.294 118.700 0.053 0.000 2.472 118 N HA 0.358 5.098 4.740 -0.000 0.000 0.277 118 N C -0.840 174.714 175.510 0.074 0.000 1.081 118 N CA -0.254 52.827 53.050 0.052 0.000 0.973 118 N CB 1.035 39.550 38.487 0.047 0.000 1.105 118 N HN 0.713 nan 8.380 nan 0.000 0.470 119 K N 2.592 123.031 120.400 0.064 0.000 2.371 119 K HA 0.534 4.854 4.320 -0.000 0.000 0.251 119 K C -0.955 175.691 176.600 0.077 0.000 0.934 119 K CA -0.674 55.661 56.287 0.081 0.000 0.798 119 K CB 2.499 35.043 32.500 0.074 0.000 1.204 119 K HN 0.322 nan 8.250 nan 0.000 0.427 120 L N 3.633 124.915 121.223 0.097 0.000 2.436 120 L HA 0.420 4.759 4.340 -0.000 0.000 0.268 120 L C -1.752 175.211 176.870 0.156 0.000 0.974 120 L CA -1.198 53.695 54.840 0.089 0.000 0.826 120 L CB 1.814 43.880 42.059 0.012 0.000 1.291 120 L HN 0.545 nan 8.230 nan 0.000 0.406 121 L N 5.659 127.019 121.223 0.228 0.000 2.282 121 L HA 0.587 4.927 4.340 -0.000 0.000 0.288 121 L C -1.103 176.000 176.870 0.389 0.000 1.033 121 L CA -0.087 54.977 54.840 0.373 0.000 0.807 121 L CB 1.671 44.021 42.059 0.485 0.000 1.209 121 L HN 0.302 nan 8.230 nan 0.000 0.423 122 V N 4.905 125.011 119.914 0.321 0.000 2.409 122 V HA 0.560 4.680 4.120 -0.000 0.000 0.290 122 V C 0.535 176.591 176.094 -0.063 0.000 1.017 122 V CA -0.474 61.892 62.300 0.110 0.000 0.841 122 V CB 1.385 33.215 31.823 0.011 0.000 1.003 122 V HN 0.918 nan 8.190 nan 0.000 0.426 123 G N 2.955 111.679 108.800 -0.125 0.000 2.391 123 G HA2 0.241 4.201 3.960 -0.000 0.000 0.305 123 G HA3 0.241 4.201 3.960 -0.000 0.000 0.305 123 G C -0.164 174.523 174.900 -0.354 0.000 1.072 123 G CA -0.299 44.410 45.100 -0.652 0.000 1.016 123 G HN 0.541 nan 8.290 nan 0.000 0.418 124 N N 1.732 120.216 118.700 -0.360 0.000 2.422 124 N HA 0.151 4.891 4.740 -0.000 0.000 0.264 124 N C 0.706 176.159 175.510 -0.095 0.000 1.063 124 N CA -0.189 52.767 53.050 -0.156 0.000 0.959 124 N CB 1.206 39.638 38.487 -0.093 0.000 1.087 124 N HN 0.388 nan 8.380 nan 0.000 0.483 125 K N 2.449 122.816 120.400 -0.054 0.000 2.500 125 K HA 0.061 4.381 4.320 -0.000 0.000 0.206 125 K C 1.358 177.953 176.600 -0.010 0.000 1.034 125 K CA -0.344 55.930 56.287 -0.022 0.000 1.179 125 K CB -0.324 32.168 32.500 -0.012 0.000 0.884 125 K HN 0.599 nan 8.250 nan 0.000 0.493 126 C N 1.297 120.591 119.300 -0.010 0.000 2.207 126 C HA -0.268 4.192 4.460 -0.000 0.000 0.239 126 C C 0.388 175.383 174.990 0.008 0.000 1.075 126 C CA 1.605 60.625 59.018 0.004 0.000 1.781 126 C CB -0.216 27.529 27.740 0.009 0.000 1.475 126 C HN 0.538 nan 8.230 nan 0.000 0.357 127 D N 0.707 121.113 120.400 0.010 0.000 2.656 127 D HA 0.365 5.005 4.640 -0.000 0.000 0.303 127 D C -0.718 175.588 176.300 0.011 0.000 1.199 127 D CA -0.248 53.758 54.000 0.010 0.000 0.797 127 D CB 0.266 41.074 40.800 0.012 0.000 1.170 127 D HN 0.312 nan 8.370 nan 0.000 0.509 128 L N 1.380 122.609 121.223 0.010 0.000 2.578 128 L HA 0.009 4.349 4.340 -0.000 0.000 0.279 128 L C 1.839 178.716 176.870 0.011 0.000 1.227 128 L CA 1.194 56.041 54.840 0.012 0.000 0.900 128 L CB 0.314 42.379 42.059 0.011 0.000 1.144 128 L HN 0.284 nan 8.230 nan 0.000 0.496 129 T N -2.257 112.305 114.554 0.013 0.000 3.209 129 T HA 0.269 4.619 4.350 -0.000 0.000 0.295 129 T C 0.312 175.019 174.700 0.012 0.000 0.977 129 T CA 0.196 62.302 62.100 0.011 0.000 0.922 129 T CB 0.149 69.024 68.868 0.011 0.000 1.152 129 T HN 0.608 nan 8.240 nan 0.000 0.527 130 T N 1.418 115.980 114.554 0.013 0.000 2.821 130 T HA 0.557 4.907 4.350 -0.000 0.000 0.306 130 T C -1.633 173.076 174.700 0.014 0.000 1.313 130 T CA -0.838 61.270 62.100 0.013 0.000 1.012 130 T CB 1.806 70.683 68.868 0.015 0.000 1.298 130 T HN 0.468 nan 8.240 nan 0.000 0.502 131 K N 2.139 122.546 120.400 0.013 0.000 2.382 131 K HA 0.366 4.686 4.320 -0.000 0.000 0.275 131 K C 0.045 176.655 176.600 0.017 0.000 1.009 131 K CA -0.585 55.710 56.287 0.013 0.000 0.970 131 K CB 0.404 32.909 32.500 0.010 0.000 0.934 131 K HN 0.655 nan 8.250 nan 0.000 0.479 132 K N 2.297 122.708 120.400 0.019 0.000 2.368 132 K HA 0.042 4.362 4.320 -0.000 0.000 0.282 132 K C -0.224 176.386 176.600 0.017 0.000 1.035 132 K CA -0.398 55.904 56.287 0.025 0.000 0.973 132 K CB 0.653 33.172 32.500 0.032 0.000 0.957 132 K HN 0.540 nan 8.250 nan 0.000 0.474 133 V N 3.887 123.809 119.914 0.013 0.000 3.307 133 V HA 0.016 4.136 4.120 -0.000 0.000 0.244 133 V C -0.104 175.965 176.094 -0.042 0.000 1.196 133 V CA -0.067 62.230 62.300 -0.006 0.000 1.132 133 V CB 1.231 33.055 31.823 0.001 0.000 0.875 133 V HN 0.591 nan 8.190 nan 0.000 0.468 134 V N 2.432 122.308 119.914 -0.062 0.000 2.372 134 V HA 0.262 4.382 4.120 -0.000 0.000 0.261 134 V C -0.349 175.668 176.094 -0.128 0.000 1.055 134 V CA -0.709 61.470 62.300 -0.202 0.000 0.930 134 V CB 0.506 32.096 31.823 -0.387 0.000 1.031 134 V HN 0.351 nan 8.190 nan 0.000 0.479 135 D N 2.720 123.050 120.400 -0.118 0.000 2.488 135 D HA -0.031 4.609 4.640 -0.000 0.000 0.238 135 D C 0.737 177.035 176.300 -0.003 0.000 1.138 135 D CA 0.196 54.182 54.000 -0.023 0.000 0.873 135 D CB 0.522 41.312 40.800 -0.017 0.000 1.183 135 D HN 0.608 nan 8.370 nan 0.000 0.458 136 Y N 2.536 122.847 120.300 0.019 0.000 2.069 136 Y HA -0.371 4.179 4.550 -0.000 0.000 0.278 136 Y C 2.122 178.046 175.900 0.040 0.000 1.175 136 Y CA 2.505 60.678 58.100 0.122 0.000 1.134 136 Y CB -0.561 37.995 38.460 0.160 0.000 0.965 136 Y HN 0.395 nan 8.280 nan 0.000 0.498 137 T N -0.374 114.296 114.554 0.194 0.000 2.737 137 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 137 T C 1.661 176.302 174.700 -0.098 0.000 1.040 137 T CA 2.003 64.138 62.100 0.059 0.000 1.142 137 T CB -0.727 68.209 68.868 0.113 0.000 0.861 137 T HN 0.511 nan 8.240 nan 0.000 0.456 138 T N 2.064 116.535 114.554 -0.138 0.000 2.674 138 T HA -0.025 4.324 4.350 -0.000 0.000 0.265 138 T C 2.475 177.040 174.700 -0.225 0.000 1.039 138 T CA 1.192 63.191 62.100 -0.167 0.000 1.150 138 T CB -0.669 68.062 68.868 -0.228 0.000 0.864 138 T HN 0.466 nan 8.240 nan 0.000 0.427 139 A N 1.786 124.299 122.820 -0.512 0.000 1.877 139 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 139 A C 2.224 179.400 177.584 -0.681 0.000 1.186 139 A CA 2.091 53.736 52.037 -0.652 0.000 0.620 139 A CB -0.625 17.681 19.000 -1.156 0.000 0.822 139 A HN 0.352 nan 8.150 nan 0.000 0.443 140 K N 0.247 120.170 120.400 -0.795 0.000 2.074 140 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 140 K C 1.852 178.338 176.600 -0.189 0.000 1.048 140 K CA 2.198 58.203 56.287 -0.470 0.000 0.926 140 K CB -0.381 31.880 32.500 -0.399 0.000 0.713 140 K HN 0.661 nan 8.250 nan 0.000 0.444 141 E N -1.171 118.956 120.200 -0.122 0.000 2.031 141 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 141 E C 1.871 178.461 176.600 -0.017 0.000 0.994 141 E CA 1.378 57.756 56.400 -0.038 0.000 0.800 141 E CB -0.301 29.395 29.700 -0.006 0.000 0.752 141 E HN 0.362 nan 8.360 nan 0.000 0.447 142 F N 1.406 121.285 119.950 -0.119 0.000 2.095 142 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 142 F C 2.095 177.833 175.800 -0.103 0.000 1.104 142 F CA 1.567 59.505 58.000 -0.103 0.000 1.232 142 F CB -0.390 38.559 39.000 -0.085 0.000 0.987 142 F HN -0.041 nan 8.300 nan 0.000 0.475 143 A N 0.157 122.839 122.820 -0.230 0.000 1.877 143 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 143 A C 2.035 179.477 177.584 -0.237 0.000 1.186 143 A CA 1.899 53.774 52.037 -0.270 0.000 0.620 143 A CB -1.161 17.825 19.000 -0.024 0.000 0.822 143 A HN 0.456 nan 8.150 nan 0.000 0.443 144 D N 0.312 120.626 120.400 -0.144 0.000 2.133 144 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 144 D C 2.454 178.669 176.300 -0.142 0.000 0.997 144 D CA 1.947 55.886 54.000 -0.100 0.000 0.840 144 D CB -0.361 40.406 40.800 -0.055 0.000 0.947 144 D HN 0.594 nan 8.370 nan 0.000 0.452 145 S N 0.011 115.589 115.700 -0.203 0.000 2.419 145 S HA -0.106 4.364 4.470 -0.000 0.000 0.233 145 S C 1.901 176.368 174.600 -0.222 0.000 1.016 145 S CA 0.629 58.712 58.200 -0.195 0.000 0.974 145 S CB -0.433 62.648 63.200 -0.198 0.000 0.786 145 S HN 0.301 nan 8.310 nan 0.000 0.492 146 L N 1.041 122.079 121.223 -0.308 0.000 2.700 146 L HA 0.408 4.748 4.340 -0.000 0.000 0.234 146 L C 1.436 178.209 176.870 -0.162 0.000 1.156 146 L CA 0.048 54.737 54.840 -0.251 0.000 0.946 146 L CB -0.792 41.067 42.059 -0.334 0.000 1.216 146 L HN 0.488 nan 8.230 nan 0.000 0.493 147 G N 1.782 110.503 108.800 -0.131 0.000 2.341 147 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.292 147 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.292 147 G C -0.022 174.845 174.900 -0.055 0.000 1.021 147 G CA 0.298 45.352 45.100 -0.076 0.000 0.905 147 G HN 0.395 nan 8.290 nan 0.000 0.508 148 I N 0.444 120.976 120.570 -0.063 0.000 2.441 148 I HA 0.344 4.514 4.170 -0.000 0.000 0.295 148 I C -1.962 174.176 176.117 0.036 0.000 0.994 148 I CA -2.788 58.503 61.300 -0.015 0.000 1.144 148 I CB 2.110 40.097 38.000 -0.021 0.000 1.314 148 I HN -0.143 nan 8.210 nan 0.000 0.445 149 P HA 0.067 nan 4.420 nan 0.000 0.267 149 P C -1.113 176.300 177.300 0.189 0.000 1.200 149 P CA 0.220 63.378 63.100 0.097 0.000 0.772 149 P CB 0.402 32.136 31.700 0.056 0.000 0.855 150 F N 3.456 123.421 119.950 0.026 0.000 2.579 150 F HA 0.717 5.244 4.527 -0.000 0.000 0.324 150 F C -1.451 174.380 175.800 0.051 0.000 1.058 150 F CA -1.264 56.761 58.000 0.042 0.000 0.944 150 F CB 1.565 40.568 39.000 0.005 0.000 1.245 150 F HN 0.175 nan 8.300 nan 0.000 0.477 151 L N 3.849 124.479 121.223 -0.988 0.000 2.614 151 L HA 0.359 4.699 4.340 -0.000 0.000 0.264 151 L C -1.723 174.628 176.870 -0.866 0.000 0.940 151 L CA -0.140 54.251 54.840 -0.748 0.000 0.903 151 L CB 2.115 43.991 42.059 -0.305 0.000 1.306 151 L HN 0.671 nan 8.230 nan 0.000 0.410 152 E N 3.358 123.179 120.200 -0.632 0.000 1.993 152 E HA 0.236 4.586 4.350 -0.000 0.000 0.271 152 E C -0.386 176.127 176.600 -0.146 0.000 1.008 152 E CA -0.360 55.879 56.400 -0.268 0.000 0.814 152 E CB 0.726 30.423 29.700 -0.006 0.000 1.098 152 E HN 0.700 nan 8.360 nan 0.000 0.407 153 T N -0.055 114.420 114.554 -0.132 0.000 2.853 153 T HA 0.033 4.383 4.350 -0.000 0.000 0.298 153 T C 1.278 175.952 174.700 -0.045 0.000 0.978 153 T CA -0.394 61.662 62.100 -0.074 0.000 1.152 153 T CB 1.268 70.108 68.868 -0.048 0.000 0.914 153 T HN 0.138 nan 8.240 nan 0.000 0.539 154 S N 3.224 118.905 115.700 -0.030 0.000 2.387 154 S HA 0.088 4.558 4.470 -0.000 0.000 0.230 154 S C 1.511 176.106 174.600 -0.009 0.000 1.035 154 S CA 1.245 59.434 58.200 -0.018 0.000 1.014 154 S CB -0.524 62.668 63.200 -0.015 0.000 0.836 154 S HN 1.144 nan 8.310 nan 0.000 0.466 155 A N -0.249 122.570 122.820 -0.003 0.000 2.643 155 A HA 0.381 4.701 4.320 -0.000 0.000 0.134 155 A C 0.601 178.198 177.584 0.020 0.000 1.483 155 A CA 0.031 52.072 52.037 0.006 0.000 2.373 155 A CB -0.180 18.824 19.000 0.007 0.000 2.418 155 A HN 0.184 nan 8.150 nan 0.000 1.040 156 K N -0.097 120.319 120.400 0.026 0.000 2.758 156 K HA 0.315 4.635 4.320 -0.000 0.000 0.247 156 K C 0.617 177.248 176.600 0.051 0.000 1.155 156 K CA 0.445 56.756 56.287 0.040 0.000 1.011 156 K CB -0.029 32.489 32.500 0.031 0.000 1.633 156 K HN 0.389 nan 8.250 nan 0.000 0.438 157 N N 1.460 120.183 118.700 0.038 0.000 2.466 157 N HA 0.110 4.850 4.740 -0.000 0.000 0.211 157 N C -0.924 174.607 175.510 0.034 0.000 1.256 157 N CA -0.499 52.574 53.050 0.038 0.000 0.840 157 N CB 0.250 38.751 38.487 0.024 0.000 1.079 157 N HN 0.230 nan 8.380 nan 0.000 0.466 158 A N 0.110 122.951 122.820 0.035 0.000 2.492 158 A HA 0.073 4.392 4.320 -0.000 0.000 0.254 158 A C 1.539 179.141 177.584 0.030 0.000 1.091 158 A CA -0.277 51.774 52.037 0.023 0.000 0.768 158 A CB 0.184 19.191 19.000 0.013 0.000 1.028 158 A HN 0.310 nan 8.150 nan 0.000 0.498 159 T N 2.447 117.013 114.554 0.020 0.000 2.685 159 T HA -0.270 4.080 4.350 -0.000 0.000 0.268 159 T C 1.775 176.489 174.700 0.024 0.000 1.034 159 T CA 1.928 64.041 62.100 0.022 0.000 1.149 159 T CB -0.512 68.362 68.868 0.011 0.000 0.860 159 T HN 0.920 nan 8.240 nan 0.000 0.449 160 N N 1.595 120.300 118.700 0.007 0.000 2.223 160 N HA -0.063 4.677 4.740 -0.000 0.000 0.185 160 N C 1.876 177.380 175.510 -0.010 0.000 1.016 160 N CA 1.015 54.060 53.050 -0.008 0.000 0.863 160 N CB -1.039 37.430 38.487 -0.030 0.000 0.983 160 N HN 0.372 nan 8.380 nan 0.000 0.429 161 V N 0.740 120.661 119.914 0.011 0.000 2.453 161 V HA -0.127 3.993 4.120 -0.000 0.000 0.247 161 V C 2.499 178.664 176.094 0.118 0.000 1.048 161 V CA 1.831 64.144 62.300 0.021 0.000 1.049 161 V CB -0.493 31.371 31.823 0.069 0.000 0.672 161 V HN 0.252 nan 8.190 nan 0.000 0.457 162 E N 0.052 120.345 120.200 0.155 0.000 2.106 162 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 162 E C 2.104 178.800 176.600 0.159 0.000 0.984 162 E CA 1.676 58.198 56.400 0.204 0.000 0.806 162 E CB -0.349 29.419 29.700 0.112 0.000 0.750 162 E HN 0.635 nan 8.360 nan 0.000 0.458 163 Q N -0.069 119.779 119.800 0.081 0.000 2.119 163 Q HA -0.003 4.337 4.340 -0.000 0.000 0.201 163 Q C 2.136 178.164 176.000 0.046 0.000 0.972 163 Q CA 1.860 57.696 55.803 0.055 0.000 0.847 163 Q CB -0.599 28.155 28.738 0.026 0.000 0.903 163 Q HN 0.209 nan 8.270 nan 0.000 0.433 164 S N -0.223 115.474 115.700 -0.005 0.000 2.359 164 S HA -0.045 4.425 4.470 -0.000 0.000 0.224 164 S C 0.338 174.901 174.600 -0.062 0.000 1.035 164 S CA 0.548 58.696 58.200 -0.086 0.000 1.018 164 S CB -0.359 62.711 63.200 -0.216 0.000 0.876 164 S HN 0.340 nan 8.310 nan 0.000 0.448 170 A N 0.528 123.416 122.820 0.114 0.000 1.929 170 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 170 A C 1.679 179.275 177.584 0.019 0.000 1.176 170 A CA 1.912 53.986 52.037 0.062 0.000 0.628 170 A CB -0.442 18.585 19.000 0.045 0.000 0.816 170 A HN 0.581 nan 8.150 nan 0.000 0.444 171 E N -0.351 119.854 120.200 0.008 0.000 2.107 171 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 171 E C 1.814 178.366 176.600 -0.079 0.000 0.982 171 E CA 0.932 57.320 56.400 -0.021 0.000 0.809 171 E CB -0.216 29.481 29.700 -0.005 0.000 0.756 171 E HN 0.686 nan 8.360 nan 0.000 0.459 172 I N 1.174 121.649 120.570 -0.158 0.000 2.179 172 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 172 I C 2.426 178.289 176.117 -0.424 0.000 1.088 172 I CA 1.191 62.257 61.300 -0.389 0.000 1.357 172 I CB -0.140 37.399 38.000 -0.768 0.000 1.051 172 I HN -0.016 nan 8.210 nan 0.000 0.409 173 K N 1.529 121.768 120.400 -0.270 0.000 2.211 173 K HA -0.189 4.131 4.320 -0.000 0.000 0.203 173 K C 2.072 178.640 176.600 -0.054 0.000 1.050 173 K CA 1.479 57.731 56.287 -0.059 0.000 0.945 173 K CB -0.142 32.401 32.500 0.072 0.000 0.732 173 K HN 0.083 nan 8.250 nan 0.000 0.451 174 K N 0.819 121.191 120.400 -0.046 0.000 2.097 174 K HA -0.114 4.205 4.320 -0.000 0.000 0.205 174 K C 0.741 177.334 176.600 -0.011 0.000 1.050 174 K CA 0.817 57.093 56.287 -0.019 0.000 0.938 174 K CB -0.001 32.492 32.500 -0.013 0.000 0.718 174 K HN 0.322 nan 8.250 nan 0.000 0.442 175 R N 0.000 120.483 120.500 -0.029 0.000 2.786 175 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 175 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 175 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 175 R HN 0.000 nan 8.270 nan 0.000 0.535