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 1op8_1_B DATA FIRST_RESID 16 DATA SEQUENCE IIGGNEVTPH SRPYMVLLSL XDRKTIcAGA LIAKDWVLTA AHcNLNKRSQ DATA SEQUENCE VILGAHSITR EEPTKQIMLV KKEFPYPCYD PATREGDLKL LQLTEKAKIN DATA SEQUENCE KYVTILHLPK KGDDVKPGTM cQVAGWGRTH NSASXWSDTL REVNITIIDR DATA SEQUENCE KVcNNHYNPV IGMNMVcAGS LRRDScNGDS GSPLLcEXXX XGVFRGVTSF DATA SEQUENCE GLNKcGDRGP GVYILLKKHL NWIIMTIKGA V 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.152 176.117 0.058 0.000 1.063 16 I CA 0.000 61.331 61.300 0.051 0.000 1.566 16 I CB 0.000 38.004 38.000 0.006 0.000 1.214 17 I N 4.275 124.886 120.570 0.069 0.000 2.474 17 I HA 0.687 4.860 4.170 0.005 0.000 0.294 17 I C 1.009 177.167 176.117 0.067 0.000 1.005 17 I CA 0.387 61.736 61.300 0.082 0.000 1.113 17 I CB 1.887 39.946 38.000 0.099 0.000 1.289 17 I HN 0.882 nan 8.210 nan 0.000 0.436 18 G N 4.311 113.146 108.800 0.059 0.000 2.147 18 G HA2 -0.183 3.780 3.960 0.005 0.000 0.244 18 G HA3 -0.183 3.780 3.960 0.005 0.000 0.244 18 G C 0.152 175.063 174.900 0.018 0.000 1.005 18 G CA 0.181 45.300 45.100 0.032 0.000 0.713 18 G HN 1.139 nan 8.290 nan 0.000 0.515 19 G N -0.796 108.013 108.800 0.016 0.000 3.119 19 G HA2 0.707 4.670 3.960 0.005 0.000 0.206 19 G HA3 0.707 4.670 3.960 0.005 0.000 0.206 19 G C -0.502 174.396 174.900 -0.004 0.000 1.313 19 G CA -0.358 44.743 45.100 0.003 0.000 1.010 19 G HN 0.503 nan 8.290 nan 0.000 0.578 20 N N -1.123 117.569 118.700 -0.013 0.000 2.416 20 N HA 0.311 5.054 4.740 0.005 0.000 0.276 20 N C -1.347 174.150 175.510 -0.021 0.000 1.261 20 N CA -0.714 52.330 53.050 -0.011 0.000 0.790 20 N CB 2.795 41.278 38.487 -0.006 0.000 1.554 20 N HN 0.565 nan 8.380 nan 0.000 0.481 21 E N 1.480 121.676 120.200 -0.006 0.000 2.299 21 E HA 0.165 4.518 4.350 0.005 0.000 0.272 21 E C -0.030 176.587 176.600 0.028 0.000 1.043 21 E CA -0.659 55.745 56.400 0.007 0.000 0.895 21 E CB 0.519 30.248 29.700 0.048 0.000 1.011 21 E HN 0.409 nan 8.360 nan 0.000 0.432 22 V N 2.171 122.102 119.914 0.028 0.000 3.319 22 V HA 0.217 4.340 4.120 0.005 0.000 0.303 22 V C 0.405 176.511 176.094 0.019 0.000 1.094 22 V CA -0.625 61.683 62.300 0.014 0.000 1.106 22 V CB 1.165 32.970 31.823 -0.030 0.000 1.099 22 V HN 0.632 nan 8.190 nan 0.000 0.476 23 T N 3.735 118.264 114.554 -0.042 0.000 2.870 23 T HA 0.269 4.622 4.350 0.005 0.000 0.300 23 T C -2.403 172.152 174.700 -0.241 0.000 0.989 23 T CA -0.284 61.756 62.100 -0.101 0.000 1.139 23 T CB 0.528 69.370 68.868 -0.043 0.000 0.920 23 T HN 0.766 nan 8.240 nan 0.000 0.537 24 P HA -0.013 nan 4.420 nan 0.000 0.255 24 P C -0.061 177.072 177.300 -0.278 0.000 1.161 24 P CA 0.669 63.250 63.100 -0.865 0.000 0.768 24 P CB -0.228 31.131 31.700 -0.569 0.000 0.746 25 H N 0.279 119.317 119.070 -0.053 0.000 2.936 25 H HA -0.151 4.408 4.556 0.005 0.000 0.276 25 H C 0.891 176.251 175.328 0.053 0.000 1.216 25 H CA 0.956 57.052 56.048 0.081 0.000 1.132 25 H CB -2.413 27.472 29.762 0.206 0.000 1.303 25 H HN 0.451 nan 8.280 nan 0.000 0.370 26 S N -0.328 115.391 115.700 0.032 0.000 2.593 26 S HA 0.122 4.595 4.470 0.005 0.000 0.217 26 S C 0.999 175.576 174.600 -0.038 0.000 0.966 26 S CA -0.237 57.972 58.200 0.014 0.000 0.914 26 S CB 0.490 63.686 63.200 -0.008 0.000 0.776 26 S HN 0.351 nan 8.310 nan 0.000 0.523 27 R N 1.372 121.795 120.500 -0.128 0.000 2.701 27 R HA 0.272 4.615 4.340 0.005 0.000 0.281 27 R C -2.457 173.555 176.300 -0.480 0.000 1.367 27 R CA -1.411 54.434 56.100 -0.426 0.000 1.510 27 R CB 0.297 30.276 30.300 -0.536 0.000 1.306 27 R HN 0.271 nan 8.270 nan 0.000 0.682 28 P HA -0.202 nan 4.420 nan 0.000 0.223 28 P C 0.645 177.954 177.300 0.015 0.000 1.140 28 P CA 1.299 64.404 63.100 0.008 0.000 0.783 28 P CB -0.037 31.715 31.700 0.086 0.000 0.759 29 Y N -3.525 116.808 120.300 0.054 0.000 2.500 29 Y HA 0.312 4.864 4.550 0.004 0.000 0.270 29 Y C 1.245 177.163 175.900 0.030 0.000 1.134 29 Y CA -0.807 57.307 58.100 0.024 0.000 1.293 29 Y CB -1.025 37.418 38.460 -0.028 0.000 1.063 29 Y HN -0.264 nan 8.280 nan 0.000 0.534 30 M N 2.241 121.723 119.600 -0.198 0.000 2.239 30 M HA 0.174 4.657 4.480 0.005 0.000 0.348 30 M C -0.651 175.750 176.300 0.167 0.000 1.239 30 M CA -0.167 55.135 55.300 0.003 0.000 1.114 30 M CB 1.036 33.584 32.600 -0.087 0.000 1.641 30 M HN -0.008 nan 8.290 nan 0.000 0.453 31 V N 5.337 125.368 119.914 0.195 0.000 2.459 31 V HA 0.402 4.525 4.120 0.005 0.000 0.295 31 V C -0.432 175.745 176.094 0.139 0.000 1.029 31 V CA -1.038 61.344 62.300 0.137 0.000 0.874 31 V CB 1.839 33.714 31.823 0.088 0.000 0.985 31 V HN 0.711 nan 8.190 nan 0.000 0.438 32 L N 6.713 127.882 121.223 -0.090 0.000 2.264 32 L HA 0.564 4.906 4.340 0.005 0.000 0.289 32 L C -0.693 176.034 176.870 -0.238 0.000 1.044 32 L CA 0.228 54.848 54.840 -0.368 0.000 0.807 32 L CB 0.771 42.230 42.059 -1.001 0.000 1.192 32 L HN 0.561 nan 8.230 nan 0.000 0.425 33 L N 4.889 126.016 121.223 -0.159 0.000 2.277 33 L HA 0.386 4.728 4.340 0.005 0.000 0.284 33 L C 0.263 177.031 176.870 -0.170 0.000 1.028 33 L CA -0.294 54.470 54.840 -0.127 0.000 0.835 33 L CB 1.433 43.457 42.059 -0.057 0.000 1.215 33 L HN 0.693 nan 8.230 nan 0.000 0.425 34 S N 4.879 120.462 115.700 -0.195 0.000 2.473 34 S HA 0.462 4.935 4.470 0.005 0.000 0.312 34 S C 0.249 174.772 174.600 -0.128 0.000 1.087 34 S CA -0.652 57.422 58.200 -0.209 0.000 1.077 34 S CB -0.189 62.869 63.200 -0.237 0.000 1.065 34 S HN 0.398 nan 8.310 nan 0.000 0.510 38 R N -0.354 120.158 120.500 0.020 0.000 2.240 38 R HA 0.177 4.520 4.340 0.005 0.000 0.203 38 R C 1.078 177.445 176.300 0.111 0.000 1.011 38 R CA 0.628 56.761 56.100 0.056 0.000 1.007 38 R CB -0.045 30.287 30.300 0.053 0.000 0.911 38 R HN 0.367 nan 8.270 nan 0.000 0.468 39 K N 0.429 120.884 120.400 0.092 0.000 2.360 39 K HA 0.102 4.425 4.320 0.005 0.000 0.196 39 K C 0.619 177.302 176.600 0.138 0.000 1.049 39 K CA 0.461 56.822 56.287 0.124 0.000 1.049 39 K CB 1.087 33.637 32.500 0.084 0.000 0.881 39 K HN 0.233 nan 8.250 nan 0.000 0.542 40 T N -0.666 113.939 114.554 0.085 0.000 2.923 40 T HA 0.628 4.981 4.350 0.005 0.000 0.311 40 T C -0.434 174.261 174.700 -0.009 0.000 1.183 40 T CA -0.929 61.214 62.100 0.072 0.000 1.020 40 T CB 1.927 70.837 68.868 0.071 0.000 1.165 40 T HN -0.001 nan 8.240 nan 0.000 0.482 41 I N -0.973 119.585 120.570 -0.019 0.000 3.074 41 I HA 0.905 5.078 4.170 0.005 0.000 0.310 41 I C -1.191 174.922 176.117 -0.007 0.000 1.153 41 I CA -1.130 60.116 61.300 -0.090 0.000 0.993 41 I CB 1.221 39.070 38.000 -0.252 0.000 1.237 41 I HN 0.915 nan 8.210 nan 0.000 0.443 42 c N 1.985 120.576 118.600 -0.015 0.000 3.259 42 c HA 0.994 5.567 4.570 0.005 0.000 0.328 42 c C 0.350 174.480 174.090 0.067 0.000 1.425 42 c CA 0.107 56.454 56.329 0.031 0.000 1.465 42 c CB 1.714 44.218 42.510 -0.011 0.000 1.890 42 c HN 1.151 nan 8.230 nan 0.000 0.450 43 A N -0.100 122.781 122.820 0.101 0.000 2.387 43 A HA 1.024 5.347 4.320 0.005 0.000 0.303 43 A C -0.296 177.357 177.584 0.115 0.000 1.145 43 A CA 0.201 52.334 52.037 0.159 0.000 0.801 43 A CB 1.361 20.483 19.000 0.204 0.000 1.342 43 A HN 1.639 nan 8.150 nan 0.000 0.440 44 G N -1.891 106.989 108.800 0.134 0.000 2.606 44 G HA2 0.757 4.720 3.960 0.005 0.000 0.300 44 G HA3 0.757 4.720 3.960 0.005 0.000 0.300 44 G C -1.212 173.758 174.900 0.117 0.000 1.360 44 G CA 0.170 45.340 45.100 0.116 0.000 0.783 44 G HN 1.899 nan 8.290 nan 0.000 0.484 45 A N -0.656 122.227 122.820 0.104 0.000 2.422 45 A HA 0.683 5.006 4.320 0.005 0.000 0.302 45 A C -1.323 176.320 177.584 0.097 0.000 1.041 45 A CA -0.590 51.487 52.037 0.066 0.000 0.708 45 A CB 1.840 20.751 19.000 -0.149 0.000 1.257 45 A HN 1.357 nan 8.150 nan 0.000 0.414 46 L N 4.090 125.377 121.223 0.106 0.000 2.342 46 L HA 0.397 4.740 4.340 0.005 0.000 0.285 46 L C 0.833 177.754 176.870 0.085 0.000 1.095 46 L CA 0.025 54.928 54.840 0.105 0.000 0.843 46 L CB 0.069 42.189 42.059 0.102 0.000 1.201 46 L HN 0.680 nan 8.230 nan 0.000 0.445 47 I N 2.021 122.656 120.570 0.109 0.000 3.883 47 I HA 0.646 4.819 4.170 0.005 0.000 0.326 47 I C 0.476 176.605 176.117 0.019 0.000 1.283 47 I CA 0.124 61.464 61.300 0.068 0.000 1.161 47 I CB -0.046 38.023 38.000 0.114 0.000 1.012 47 I HN 0.575 nan 8.210 nan 0.000 0.421 48 A N 0.657 123.530 122.820 0.088 0.000 2.586 48 A HA 0.400 4.723 4.320 0.005 0.000 0.291 48 A C 0.395 178.049 177.584 0.116 0.000 1.062 48 A CA -0.707 51.389 52.037 0.099 0.000 0.666 48 A CB 0.897 20.018 19.000 0.202 0.000 1.281 48 A HN 0.030 nan 8.150 nan 0.000 0.421 49 K N 0.220 120.673 120.400 0.089 0.000 2.074 49 K HA -0.170 4.153 4.320 0.005 0.000 0.209 49 K C 0.205 176.823 176.600 0.030 0.000 1.048 49 K CA 2.018 58.338 56.287 0.055 0.000 0.926 49 K CB -0.037 32.488 32.500 0.042 0.000 0.713 49 K HN 0.794 nan 8.250 nan 0.000 0.444 50 D N -1.767 118.650 120.400 0.029 0.000 2.670 50 D HA 0.045 4.688 4.640 0.005 0.000 0.255 50 D C -0.893 175.148 176.300 -0.430 0.000 1.286 50 D CA -0.330 53.569 54.000 -0.167 0.000 0.830 50 D CB -0.407 40.258 40.800 -0.224 0.000 1.065 50 D HN 0.052 nan 8.370 nan 0.000 0.486 51 W N 0.255 121.539 121.300 -0.026 0.000 3.042 51 W HA 0.478 5.140 4.660 0.003 0.000 0.337 51 W C -1.072 175.445 176.519 -0.004 0.000 1.086 51 W CA -0.862 56.464 57.345 -0.031 0.000 1.236 51 W CB 2.117 31.532 29.460 -0.074 0.000 1.381 51 W HN -0.299 nan 8.180 nan 0.000 0.472 52 V N 4.933 124.980 119.914 0.222 0.000 2.540 52 V HA 0.427 4.549 4.120 0.005 0.000 0.302 52 V C -0.391 175.827 176.094 0.206 0.000 1.035 52 V CA -1.077 61.325 62.300 0.170 0.000 0.873 52 V CB 1.799 33.678 31.823 0.094 0.000 0.992 52 V HN 0.470 nan 8.190 nan 0.000 0.428 53 L N 4.188 125.531 121.223 0.200 0.000 2.282 53 L HA 0.695 5.038 4.340 0.005 0.000 0.288 53 L C 0.077 177.056 176.870 0.180 0.000 1.033 53 L CA 0.459 55.426 54.840 0.212 0.000 0.807 53 L CB 1.698 43.922 42.059 0.275 0.000 1.209 53 L HN 0.877 nan 8.230 nan 0.000 0.423 54 T N 2.803 117.442 114.554 0.142 0.000 2.654 54 T HA 0.688 5.041 4.350 0.005 0.000 0.289 54 T C -0.930 173.785 174.700 0.026 0.000 1.062 54 T CA -0.073 62.078 62.100 0.084 0.000 1.041 54 T CB 1.582 70.478 68.868 0.047 0.000 1.417 54 T HN 0.649 nan 8.240 nan 0.000 0.510 55 A N 0.354 123.134 122.820 -0.067 0.000 2.316 55 A HA 0.714 5.037 4.320 0.005 0.000 0.284 55 A C 1.420 178.858 177.584 -0.244 0.000 1.115 55 A CA 0.263 52.193 52.037 -0.179 0.000 0.812 55 A CB 0.230 19.036 19.000 -0.324 0.000 1.064 55 A HN 1.119 nan 8.150 nan 0.000 0.489 56 A N 0.872 123.491 122.820 -0.335 0.000 1.969 56 A HA -0.108 4.215 4.320 0.005 0.000 0.218 56 A C 1.723 179.172 177.584 -0.225 0.000 1.169 56 A CA 1.600 53.406 52.037 -0.386 0.000 0.635 56 A CB -0.910 17.512 19.000 -0.963 0.000 0.810 56 A HN 1.069 nan 8.150 nan 0.000 0.445 57 H N -2.038 116.931 119.070 -0.167 0.000 2.563 57 H HA 0.045 4.605 4.556 0.007 0.000 0.272 57 H C -0.129 175.231 175.328 0.054 0.000 1.005 57 H CA 0.641 56.727 56.048 0.062 0.000 1.171 57 H CB -0.801 29.032 29.762 0.118 0.000 1.351 57 H HN 0.306 nan 8.280 nan 0.000 0.602 58 c N 3.245 121.656 118.600 -0.316 0.000 2.383 58 c HA 0.163 4.736 4.570 0.005 0.000 0.350 58 c C 0.288 174.358 174.090 -0.033 0.000 1.173 58 c CA -0.447 55.780 56.329 -0.170 0.000 1.645 58 c CB -2.016 40.373 42.510 -0.201 0.000 2.221 58 c HN 0.550 nan 8.230 nan 0.000 0.528 59 N N 2.760 121.475 118.700 0.024 0.000 2.497 59 N HA 0.445 5.188 4.740 0.005 0.000 0.271 59 N C -0.795 174.723 175.510 0.014 0.000 1.142 59 N CA -0.574 52.496 53.050 0.034 0.000 0.965 59 N CB 0.670 39.189 38.487 0.052 0.000 1.077 59 N HN 0.395 nan 8.380 nan 0.000 0.462 60 L N 2.193 123.423 121.223 0.011 0.000 2.334 60 L HA 0.484 4.826 4.340 0.005 0.000 0.273 60 L C 0.140 177.010 176.870 -0.001 0.000 1.013 60 L CA -0.537 54.301 54.840 -0.002 0.000 0.816 60 L CB 1.546 43.602 42.059 -0.005 0.000 1.278 60 L HN 0.728 nan 8.230 nan 0.000 0.431 61 N N -0.316 118.379 118.700 -0.008 0.000 3.439 61 N HA 0.417 5.160 4.740 0.005 0.000 0.343 61 N C -0.061 175.440 175.510 -0.015 0.000 1.597 61 N CA -0.801 52.244 53.050 -0.008 0.000 0.733 61 N CB 0.506 38.990 38.487 -0.004 0.000 1.973 61 N HN 0.162 nan 8.380 nan 0.000 0.646 62 K N -0.006 120.386 120.400 -0.014 0.000 2.365 62 K HA 0.083 4.406 4.320 0.005 0.000 0.199 62 K C 0.912 177.499 176.600 -0.022 0.000 1.045 62 K CA 0.838 57.114 56.287 -0.018 0.000 0.962 62 K CB -0.127 32.364 32.500 -0.014 0.000 0.759 62 K HN 0.497 nan 8.250 nan 0.000 0.469 63 R N 0.945 121.433 120.500 -0.021 0.000 2.300 63 R HA 0.168 4.511 4.340 0.005 0.000 0.199 63 R C 0.325 176.602 176.300 -0.039 0.000 0.920 63 R CA -0.071 56.013 56.100 -0.026 0.000 1.046 63 R CB 0.303 30.592 30.300 -0.019 0.000 0.984 63 R HN -0.002 nan 8.270 nan 0.000 0.493 64 S N 1.076 116.752 115.700 -0.039 0.000 2.600 64 S HA 0.175 4.648 4.470 0.005 0.000 0.265 64 S C 0.016 174.578 174.600 -0.064 0.000 1.325 64 S CA -0.090 58.079 58.200 -0.052 0.000 1.002 64 S CB 1.111 64.286 63.200 -0.041 0.000 0.921 64 S HN 0.121 nan 8.310 nan 0.000 0.554 65 Q N 0.254 120.004 119.800 -0.084 0.000 2.320 65 Q HA 0.403 4.746 4.340 0.005 0.000 0.272 65 Q C -1.828 174.110 176.000 -0.103 0.000 1.023 65 Q CA -0.518 55.229 55.803 -0.092 0.000 0.855 65 Q CB 2.295 30.967 28.738 -0.110 0.000 1.367 65 Q HN 0.413 nan 8.270 nan 0.000 0.406 66 V N 3.948 123.811 119.914 -0.086 0.000 2.294 66 V HA 0.364 4.487 4.120 0.005 0.000 0.272 66 V C -0.625 175.417 176.094 -0.087 0.000 1.027 66 V CA -0.343 61.909 62.300 -0.079 0.000 0.823 66 V CB 0.605 32.396 31.823 -0.053 0.000 1.030 66 V HN 0.540 nan 8.190 nan 0.000 0.457 67 I N 6.353 126.848 120.570 -0.124 0.000 2.336 67 I HA 0.458 4.631 4.170 0.005 0.000 0.292 67 I C -0.015 176.052 176.117 -0.083 0.000 0.991 67 I CA 0.172 61.397 61.300 -0.125 0.000 1.227 67 I CB 1.329 39.206 38.000 -0.205 0.000 1.366 67 I HN 0.354 nan 8.210 nan 0.000 0.466 68 L N 4.602 125.809 121.223 -0.028 0.000 2.313 68 L HA 0.687 5.029 4.340 0.005 0.000 0.268 68 L C 1.148 178.057 176.870 0.065 0.000 1.010 68 L CA -1.022 53.836 54.840 0.030 0.000 0.814 68 L CB 1.356 43.439 42.059 0.040 0.000 1.304 68 L HN 0.826 nan 8.230 nan 0.000 0.441 69 G N 0.867 109.748 108.800 0.134 0.000 2.225 69 G HA2 -0.172 3.791 3.960 0.005 0.000 0.267 69 G HA3 -0.172 3.791 3.960 0.005 0.000 0.267 69 G C 0.103 175.172 174.900 0.283 0.000 1.024 69 G CA 0.380 45.614 45.100 0.222 0.000 0.784 69 G HN 0.941 nan 8.290 nan 0.000 0.507 70 A N -1.685 121.260 122.820 0.209 0.000 2.281 70 A HA 0.892 5.214 4.320 0.005 0.000 0.329 70 A C 0.468 178.210 177.584 0.264 0.000 1.122 70 A CA 0.628 52.766 52.037 0.169 0.000 0.850 70 A CB 1.233 20.195 19.000 -0.064 0.000 1.207 70 A HN 0.988 nan 8.150 nan 0.000 0.495 71 H N -0.469 118.659 119.070 0.097 0.000 2.276 71 H HA 0.284 4.843 4.556 0.005 0.000 0.199 71 H C 0.511 176.057 175.328 0.363 0.000 0.867 71 H CA 1.028 57.159 56.048 0.139 0.000 0.948 71 H CB 0.312 29.943 29.762 -0.220 0.000 1.251 71 H HN 0.664 nan 8.280 nan 0.000 0.388 72 S N 0.808 116.596 115.700 0.147 0.000 2.475 72 S HA 0.323 4.796 4.470 0.005 0.000 0.298 72 S C 1.295 175.856 174.600 -0.064 0.000 1.119 72 S CA -0.749 57.499 58.200 0.081 0.000 1.085 72 S CB 0.394 63.659 63.200 0.108 0.000 1.028 72 S HN 0.299 nan 8.310 nan 0.000 0.489 73 I N 4.116 124.601 120.570 -0.143 0.000 2.090 73 I HA -0.141 4.032 4.170 0.005 0.000 0.236 73 I C 2.757 178.782 176.117 -0.154 0.000 1.064 73 I CA 2.176 63.279 61.300 -0.328 0.000 1.324 73 I CB -2.477 35.220 38.000 -0.506 0.000 1.044 73 I HN 0.894 nan 8.210 nan 0.000 0.399 74 T N -0.076 114.473 114.554 -0.009 0.000 2.612 74 T HA -0.089 4.264 4.350 0.005 0.000 0.259 74 T C 1.321 176.031 174.700 0.016 0.000 1.065 74 T CA 0.001 62.118 62.100 0.029 0.000 1.167 74 T CB -0.583 68.346 68.868 0.102 0.000 0.863 74 T HN 0.072 nan 8.240 nan 0.000 0.407 75 R N 3.061 123.586 120.500 0.042 0.000 2.466 75 R HA -0.037 4.306 4.340 0.005 0.000 0.280 75 R C 0.265 176.578 176.300 0.021 0.000 0.926 75 R CA 0.391 56.516 56.100 0.042 0.000 1.127 75 R CB -0.248 30.093 30.300 0.069 0.000 0.871 75 R HN 0.706 nan 8.270 nan 0.000 0.421 76 E N 3.484 123.694 120.200 0.016 0.000 2.070 76 E HA 0.024 4.377 4.350 0.005 0.000 0.282 76 E C -0.702 175.903 176.600 0.008 0.000 1.104 76 E CA -0.052 56.350 56.400 0.003 0.000 0.876 76 E CB 0.398 30.098 29.700 -0.001 0.000 1.055 76 E HN 0.331 nan 8.360 nan 0.000 0.401 77 E N 5.673 125.879 120.200 0.010 0.000 2.166 77 E HA 0.169 4.522 4.350 0.005 0.000 0.275 77 E C -1.788 174.798 176.600 -0.023 0.000 0.941 77 E CA -2.042 54.367 56.400 0.014 0.000 0.784 77 E CB 1.573 31.323 29.700 0.083 0.000 1.115 77 E HN 0.431 nan 8.360 nan 0.000 0.399 78 P HA -0.161 nan 4.420 nan 0.000 0.226 78 P C 1.132 178.376 177.300 -0.094 0.000 1.153 78 P CA 1.105 64.163 63.100 -0.072 0.000 0.777 78 P CB 0.121 31.771 31.700 -0.083 0.000 0.794 79 T N -3.431 111.037 114.554 -0.144 0.000 3.014 79 T HA 0.034 4.387 4.350 0.005 0.000 0.263 79 T C 1.001 175.688 174.700 -0.022 0.000 1.078 79 T CA 0.113 62.119 62.100 -0.156 0.000 1.135 79 T CB -0.477 68.149 68.868 -0.402 0.000 0.895 79 T HN 0.087 nan 8.240 nan 0.000 0.480 80 K N 1.935 122.336 120.400 0.002 0.000 2.485 80 K HA 0.156 4.479 4.320 0.005 0.000 0.277 80 K C -0.210 176.387 176.600 -0.004 0.000 0.990 80 K CA 0.499 56.791 56.287 0.010 0.000 0.994 80 K CB 0.255 32.747 32.500 -0.015 0.000 0.906 80 K HN 0.457 nan 8.250 nan 0.000 0.488 81 Q N 2.508 122.306 119.800 -0.004 0.000 2.303 81 Q HA 0.332 4.675 4.340 0.005 0.000 0.267 81 Q C -0.866 175.117 176.000 -0.028 0.000 1.011 81 Q CA -0.343 55.454 55.803 -0.010 0.000 0.740 81 Q CB 1.578 30.321 28.738 0.007 0.000 1.250 81 Q HN 0.474 nan 8.270 nan 0.000 0.458 82 I N 3.787 124.334 120.570 -0.038 0.000 2.297 82 I HA 0.281 4.454 4.170 0.005 0.000 0.291 82 I C -0.177 175.912 176.117 -0.046 0.000 1.033 82 I CA -0.216 61.053 61.300 -0.052 0.000 1.253 82 I CB 0.459 38.424 38.000 -0.058 0.000 1.396 82 I HN 0.413 nan 8.210 nan 0.000 0.476 83 M N 6.742 126.313 119.600 -0.049 0.000 2.654 83 M HA 0.589 5.072 4.480 0.005 0.000 0.310 83 M C -0.478 175.788 176.300 -0.056 0.000 1.211 83 M CA -0.706 54.564 55.300 -0.050 0.000 0.947 83 M CB 1.922 34.493 32.600 -0.049 0.000 1.647 83 M HN 0.355 nan 8.290 nan 0.000 0.481 84 L N 0.645 121.832 121.223 -0.059 0.000 2.342 84 L HA 0.603 4.946 4.340 0.005 0.000 0.271 84 L C -0.568 176.257 176.870 -0.074 0.000 1.008 84 L CA -1.157 53.647 54.840 -0.059 0.000 0.818 84 L CB 1.964 43.992 42.059 -0.051 0.000 1.296 84 L HN 0.303 nan 8.230 nan 0.000 0.427 85 V N 2.043 121.918 119.914 -0.066 0.000 2.389 85 V HA 0.086 4.209 4.120 0.005 0.000 0.264 85 V C 1.047 177.099 176.094 -0.070 0.000 1.049 85 V CA -0.318 61.938 62.300 -0.074 0.000 0.932 85 V CB 0.897 32.693 31.823 -0.045 0.000 1.011 85 V HN 0.792 nan 8.190 nan 0.000 0.475 86 K N 4.163 124.505 120.400 -0.097 0.000 2.103 86 K HA 0.037 4.359 4.320 0.005 0.000 0.204 86 K C 0.749 177.324 176.600 -0.042 0.000 1.052 86 K CA 1.103 57.347 56.287 -0.072 0.000 0.945 86 K CB 0.251 32.693 32.500 -0.096 0.000 0.722 86 K HN 0.633 nan 8.250 nan 0.000 0.443 87 K N 0.494 120.877 120.400 -0.029 0.000 2.572 87 K HA 0.118 4.441 4.320 0.005 0.000 0.263 87 K C -1.835 174.786 176.600 0.036 0.000 0.932 87 K CA -0.540 55.736 56.287 -0.017 0.000 0.838 87 K CB 1.774 34.278 32.500 0.006 0.000 1.366 87 K HN -0.042 nan 8.250 nan 0.000 0.425 88 E N 2.962 123.136 120.200 -0.045 0.000 2.227 88 E HA 0.254 4.606 4.350 0.005 0.000 0.282 88 E C -1.110 175.474 176.600 -0.027 0.000 1.015 88 E CA -0.480 55.954 56.400 0.057 0.000 0.823 88 E CB 0.961 30.685 29.700 0.040 0.000 1.081 88 E HN 0.308 nan 8.360 nan 0.000 0.396 89 F N 4.447 124.535 119.950 0.230 0.000 2.453 89 F HA 0.238 4.766 4.527 0.002 0.000 0.358 89 F C -2.005 174.063 175.800 0.447 0.000 1.129 89 F CA -2.003 56.196 58.000 0.331 0.000 1.200 89 F CB 1.069 40.278 39.000 0.349 0.000 1.431 89 F HN 0.200 nan 8.300 nan 0.000 0.503 90 P HA -0.058 nan 4.420 nan 0.000 0.274 90 P C -0.728 176.783 177.300 0.351 0.000 1.231 90 P CA -0.263 63.049 63.100 0.354 0.000 0.790 90 P CB 0.914 32.743 31.700 0.215 0.000 0.951 91 Y N 5.191 125.430 120.300 -0.102 0.000 2.713 91 Y HA 0.029 4.574 4.550 -0.008 0.000 0.341 91 Y C -0.970 174.727 175.900 -0.338 0.000 1.167 91 Y CA -1.904 55.749 58.100 -0.745 0.000 1.503 91 Y CB -0.348 37.687 38.460 -0.708 0.000 1.199 91 Y HN 0.331 nan 8.280 nan 0.000 0.525 92 P HA -0.218 nan 4.420 nan 0.000 0.218 92 P C 0.666 177.670 177.300 -0.494 0.000 1.146 92 P CA 1.589 64.440 63.100 -0.415 0.000 0.820 92 P CB -0.016 31.500 31.700 -0.307 0.000 0.778 93 C N -2.127 116.597 119.300 -0.959 0.000 2.688 93 C HA 0.209 4.671 4.460 0.005 0.000 0.297 93 C C 1.204 176.123 174.990 -0.118 0.000 1.308 93 C CA -0.994 57.703 59.018 -0.535 0.000 1.726 93 C CB -2.599 24.805 27.740 -0.559 0.000 1.982 93 C HN 0.247 nan 8.230 nan 0.000 0.604 94 Y N 2.132 122.340 120.300 -0.154 0.000 2.712 94 Y HA 0.080 4.627 4.550 -0.006 0.000 0.333 94 Y C 0.339 176.237 175.900 -0.003 0.000 1.225 94 Y CA 0.476 58.599 58.100 0.038 0.000 1.499 94 Y CB 0.333 38.818 38.460 0.042 0.000 1.288 94 Y HN 0.251 nan 8.280 nan 0.000 0.575 95 D N 9.110 129.439 120.400 -0.118 0.000 2.438 95 D HA 0.176 4.819 4.640 0.005 0.000 0.257 95 D C -1.931 174.083 176.300 -0.477 0.000 1.148 95 D CA -2.114 51.710 54.000 -0.292 0.000 0.902 95 D CB 1.404 42.157 40.800 -0.077 0.000 1.062 95 D HN 0.406 nan 8.370 nan 0.000 0.518 96 P HA -0.146 nan 4.420 nan 0.000 0.224 96 P C 1.033 178.194 177.300 -0.232 0.000 1.142 96 P CA 0.567 63.316 63.100 -0.584 0.000 0.778 96 P CB 0.383 31.779 31.700 -0.507 0.000 0.764 97 A N 0.366 123.061 122.820 -0.208 0.000 1.930 97 A HA -0.063 4.260 4.320 0.005 0.000 0.215 97 A C 2.142 179.634 177.584 -0.155 0.000 1.176 97 A CA 2.199 54.146 52.037 -0.150 0.000 0.632 97 A CB -1.268 17.660 19.000 -0.120 0.000 0.819 97 A HN 0.392 nan 8.150 nan 0.000 0.445 98 T N -6.313 108.161 114.554 -0.133 0.000 2.975 98 T HA 0.242 4.594 4.350 0.005 0.000 0.257 98 T C 0.628 175.238 174.700 -0.150 0.000 1.003 98 T CA 0.328 62.339 62.100 -0.149 0.000 0.932 98 T CB 0.220 69.053 68.868 -0.058 0.000 1.087 98 T HN 0.384 nan 8.240 nan 0.000 0.512 99 R N 0.761 121.257 120.500 -0.006 0.000 3.762 99 R HA -0.104 4.239 4.340 0.005 0.000 0.328 99 R C -0.329 176.137 176.300 0.276 0.000 1.164 99 R CA 0.646 56.869 56.100 0.205 0.000 0.861 99 R CB -2.419 27.885 30.300 0.007 0.000 1.408 99 R HN 0.753 nan 8.270 nan 0.000 0.502 100 E N 0.662 121.004 120.200 0.237 0.000 2.338 100 E HA 0.308 4.661 4.350 0.005 0.000 0.272 100 E C 1.049 177.825 176.600 0.293 0.000 1.029 100 E CA 0.872 57.406 56.400 0.224 0.000 0.872 100 E CB 0.501 30.301 29.700 0.167 0.000 1.015 100 E HN 0.335 nan 8.360 nan 0.000 0.417 101 G N 4.423 113.326 108.800 0.172 0.000 2.305 101 G HA2 -0.276 3.687 3.960 0.005 0.000 0.287 101 G HA3 -0.276 3.687 3.960 0.005 0.000 0.287 101 G C 0.013 174.886 174.900 -0.046 0.000 1.036 101 G CA 0.573 45.655 45.100 -0.030 0.000 0.887 101 G HN 0.692 nan 8.290 nan 0.000 0.505 102 D N 0.128 120.476 120.400 -0.086 0.000 2.671 102 D HA 0.351 4.994 4.640 0.005 0.000 0.228 102 D C 0.711 176.842 176.300 -0.282 0.000 1.102 102 D CA 0.222 54.049 54.000 -0.288 0.000 1.044 102 D CB -0.484 40.307 40.800 -0.015 0.000 1.113 102 D HN 0.463 nan 8.370 nan 0.000 0.480 103 L N 1.444 122.489 121.223 -0.298 0.000 2.401 103 L HA 0.536 4.879 4.340 0.005 0.000 0.266 103 L C -0.079 176.809 176.870 0.030 0.000 0.991 103 L CA -0.918 53.841 54.840 -0.135 0.000 0.818 103 L CB 2.459 44.405 42.059 -0.189 0.000 1.321 103 L HN -0.131 nan 8.230 nan 0.000 0.413 104 K N 2.956 123.444 120.400 0.146 0.000 2.525 104 K HA 0.573 4.896 4.320 0.005 0.000 0.254 104 K C -1.942 174.846 176.600 0.312 0.000 0.934 104 K CA -0.593 55.856 56.287 0.269 0.000 0.802 104 K CB 2.271 34.850 32.500 0.131 0.000 1.295 104 K HN 0.529 nan 8.250 nan 0.000 0.433 105 L N 5.307 126.787 121.223 0.428 0.000 2.295 105 L HA 0.458 4.801 4.340 0.005 0.000 0.285 105 L C -0.601 176.536 176.870 0.444 0.000 1.035 105 L CA -0.933 54.144 54.840 0.395 0.000 0.806 105 L CB 1.227 43.453 42.059 0.280 0.000 1.214 105 L HN 0.484 nan 8.230 nan 0.000 0.426 106 L N 4.379 125.791 121.223 0.315 0.000 2.276 106 L HA 0.385 4.728 4.340 0.005 0.000 0.286 106 L C -0.050 176.729 176.870 -0.153 0.000 1.024 106 L CA -0.288 54.631 54.840 0.132 0.000 0.826 106 L CB 1.408 43.506 42.059 0.066 0.000 1.211 106 L HN 0.616 nan 8.230 nan 0.000 0.422 107 Q N 4.058 123.602 119.800 -0.427 0.000 2.279 107 Q HA 0.443 4.786 4.340 0.005 0.000 0.256 107 Q C -1.046 174.631 176.000 -0.539 0.000 0.937 107 Q CA -0.540 54.594 55.803 -1.115 0.000 0.933 107 Q CB 1.174 29.277 28.738 -1.059 0.000 1.189 107 Q HN 0.591 nan 8.270 nan 0.000 0.417 108 L N 3.267 124.177 121.223 -0.522 0.000 2.350 108 L HA 0.195 4.538 4.340 0.005 0.000 0.275 108 L C 1.647 178.388 176.870 -0.215 0.000 1.099 108 L CA -0.313 54.364 54.840 -0.272 0.000 0.808 108 L CB 1.218 43.157 42.059 -0.199 0.000 1.149 108 L HN 0.878 nan 8.230 nan 0.000 0.442 109 T N -1.864 112.609 114.554 -0.136 0.000 3.051 109 T HA -0.057 4.296 4.350 0.005 0.000 0.269 109 T C 0.457 175.109 174.700 -0.080 0.000 1.127 109 T CA 0.651 62.693 62.100 -0.096 0.000 1.107 109 T CB 0.028 68.856 68.868 -0.067 0.000 0.898 109 T HN 0.550 nan 8.240 nan 0.000 0.517 110 E N -0.157 119.993 120.200 -0.084 0.000 2.372 110 E HA 0.428 4.781 4.350 0.005 0.000 0.279 110 E C -1.432 175.133 176.600 -0.060 0.000 0.946 110 E CA -0.761 55.604 56.400 -0.059 0.000 0.769 110 E CB 1.535 31.210 29.700 -0.041 0.000 1.230 110 E HN 0.109 nan 8.360 nan 0.000 0.442 111 K N 1.439 121.815 120.400 -0.039 0.000 2.401 111 K HA 0.433 4.756 4.320 0.005 0.000 0.278 111 K C -0.375 176.216 176.600 -0.015 0.000 1.018 111 K CA 0.052 56.325 56.287 -0.025 0.000 0.981 111 K CB 0.766 33.263 32.500 -0.005 0.000 0.933 111 K HN 0.538 nan 8.250 nan 0.000 0.477 112 A N 3.686 126.502 122.820 -0.007 0.000 2.407 112 A HA 0.080 4.403 4.320 0.005 0.000 0.248 112 A C -0.086 177.507 177.584 0.015 0.000 1.082 112 A CA -0.188 51.852 52.037 0.005 0.000 0.785 112 A CB 0.320 19.329 19.000 0.016 0.000 1.020 112 A HN 0.541 nan 8.150 nan 0.000 0.489 113 K N 2.684 123.095 120.400 0.019 0.000 2.292 113 K HA 0.218 4.541 4.320 0.005 0.000 0.290 113 K C -0.517 176.103 176.600 0.033 0.000 1.083 113 K CA 0.253 56.553 56.287 0.023 0.000 0.918 113 K CB 0.411 32.924 32.500 0.022 0.000 1.089 113 K HN 0.609 nan 8.250 nan 0.000 0.473 114 I N 4.499 125.087 120.570 0.031 0.000 2.533 114 I HA -0.121 4.052 4.170 0.005 0.000 0.284 114 I C 0.675 176.807 176.117 0.024 0.000 1.109 114 I CA 0.330 61.650 61.300 0.034 0.000 1.412 114 I CB 0.216 38.236 38.000 0.033 0.000 1.396 114 I HN 0.715 nan 8.210 nan 0.000 0.543 115 N N 5.106 123.818 118.700 0.020 0.000 3.621 115 N HA 0.217 4.960 4.740 0.005 0.000 0.345 115 N C 0.187 175.644 175.510 -0.089 0.000 1.646 115 N CA -0.886 52.153 53.050 -0.018 0.000 0.731 115 N CB 0.361 38.858 38.487 0.016 0.000 2.435 115 N HN 0.273 nan 8.380 nan 0.000 0.613 116 K N -1.359 118.888 120.400 -0.254 0.000 2.243 116 K HA 0.116 4.438 4.320 0.005 0.000 0.201 116 K C 0.347 176.654 176.600 -0.488 0.000 1.051 116 K CA 0.846 56.861 56.287 -0.454 0.000 0.970 116 K CB -0.128 31.921 32.500 -0.752 0.000 0.755 116 K HN 0.555 nan 8.250 nan 0.000 0.465 117 Y N -0.547 119.759 120.300 0.009 0.000 2.458 117 Y HA 0.210 4.763 4.550 0.004 0.000 0.254 117 Y C -0.080 175.860 175.900 0.066 0.000 1.120 117 Y CA -0.620 57.498 58.100 0.030 0.000 1.282 117 Y CB 1.181 39.605 38.460 -0.060 0.000 1.109 117 Y HN -0.271 nan 8.280 nan 0.000 0.526 118 V N 1.498 121.502 119.914 0.149 0.000 2.447 118 V HA 0.435 4.558 4.120 0.005 0.000 0.292 118 V C -0.297 175.850 176.094 0.089 0.000 1.021 118 V CA -0.610 61.764 62.300 0.122 0.000 0.850 118 V CB 1.350 33.239 31.823 0.109 0.000 1.005 118 V HN 0.274 nan 8.190 nan 0.000 0.426 119 T N 2.197 116.816 114.554 0.108 0.000 2.865 119 T HA 0.759 5.112 4.350 0.005 0.000 0.294 119 T C -0.567 174.214 174.700 0.136 0.000 1.119 119 T CA -0.773 61.394 62.100 0.112 0.000 1.007 119 T CB 1.934 70.877 68.868 0.125 0.000 1.225 119 T HN 0.239 nan 8.240 nan 0.000 0.515 120 I N 1.336 121.973 120.570 0.111 0.000 2.440 120 I HA 0.376 4.549 4.170 0.005 0.000 0.294 120 I C -0.604 175.567 176.117 0.089 0.000 0.995 120 I CA -0.989 60.348 61.300 0.061 0.000 1.306 120 I CB 1.399 39.364 38.000 -0.058 0.000 1.407 120 I HN 0.455 nan 8.210 nan 0.000 0.501 121 L N 7.189 128.424 121.223 0.021 0.000 2.262 121 L HA 0.367 4.710 4.340 0.005 0.000 0.288 121 L C -0.438 176.459 176.870 0.044 0.000 1.035 121 L CA -0.156 54.650 54.840 -0.056 0.000 0.820 121 L CB 0.094 41.948 42.059 -0.341 0.000 1.204 121 L HN 0.400 nan 8.230 nan 0.000 0.424 122 H N 4.306 123.379 119.070 0.005 0.000 2.815 122 H HA 0.276 4.835 4.556 0.005 0.000 0.350 122 H C -0.074 175.331 175.328 0.129 0.000 1.080 122 H CA -0.005 56.075 56.048 0.053 0.000 1.433 122 H CB 0.465 30.237 29.762 0.017 0.000 1.432 122 H HN 0.569 nan 8.280 nan 0.000 0.592 123 L N 4.572 125.906 121.223 0.185 0.000 2.473 123 L HA 0.167 4.510 4.340 0.005 0.000 0.268 123 L C -1.722 175.183 176.870 0.058 0.000 1.215 123 L CA -1.847 53.053 54.840 0.100 0.000 0.823 123 L CB 0.115 42.170 42.059 -0.008 0.000 1.099 123 L HN 0.515 nan 8.230 nan 0.000 0.483 124 P HA 0.027 nan 4.420 nan 0.000 0.267 124 P C -0.106 177.183 177.300 -0.018 0.000 1.205 124 P CA -0.225 62.862 63.100 -0.022 0.000 0.765 124 P CB 0.478 32.133 31.700 -0.075 0.000 0.828 125 K N 1.766 122.162 120.400 -0.005 0.000 2.283 125 K HA -0.068 4.255 4.320 0.005 0.000 0.202 125 K C 0.678 177.267 176.600 -0.018 0.000 1.048 125 K CA 1.192 57.474 56.287 -0.008 0.000 0.948 125 K CB 0.089 32.586 32.500 -0.006 0.000 0.742 125 K HN 0.445 nan 8.250 nan 0.000 0.458 126 K N -1.132 119.254 120.400 -0.024 0.000 2.502 126 K HA 0.312 4.635 4.320 0.005 0.000 0.257 126 K C -0.371 176.207 176.600 -0.036 0.000 0.938 126 K CA -0.411 55.860 56.287 -0.027 0.000 0.819 126 K CB 1.985 34.472 32.500 -0.022 0.000 1.333 126 K HN -0.042 nan 8.250 nan 0.000 0.434 127 G N 2.849 111.626 108.800 -0.038 0.000 3.882 127 G HA2 0.090 4.053 3.960 0.005 0.000 0.283 127 G HA3 0.090 4.053 3.960 0.005 0.000 0.283 127 G C -0.580 174.294 174.900 -0.043 0.000 1.283 127 G CA -0.363 44.708 45.100 -0.048 0.000 1.402 127 G HN 0.702 nan 8.290 nan 0.000 0.618 128 D N -0.681 119.698 120.400 -0.034 0.000 2.283 128 D HA 0.304 4.947 4.640 0.005 0.000 0.248 128 D C 0.143 176.427 176.300 -0.026 0.000 1.072 128 D CA -0.811 53.172 54.000 -0.028 0.000 0.929 128 D CB 1.277 42.064 40.800 -0.022 0.000 1.182 128 D HN -0.001 nan 8.370 nan 0.000 0.433 129 D N 0.088 120.476 120.400 -0.022 0.000 2.354 129 D HA 0.138 4.781 4.640 0.005 0.000 0.238 129 D C -0.768 175.524 176.300 -0.014 0.000 1.250 129 D CA -0.319 53.671 54.000 -0.016 0.000 0.911 129 D CB 0.799 41.592 40.800 -0.012 0.000 1.163 129 D HN 0.177 nan 8.370 nan 0.000 0.456 130 V N 2.182 122.089 119.914 -0.011 0.000 2.370 130 V HA 0.211 4.334 4.120 0.005 0.000 0.283 130 V C 0.361 176.448 176.094 -0.012 0.000 1.023 130 V CA -0.916 61.376 62.300 -0.014 0.000 0.857 130 V CB 1.133 32.945 31.823 -0.018 0.000 0.985 130 V HN 0.498 nan 8.190 nan 0.000 0.443 131 K N 6.480 126.873 120.400 -0.012 0.000 2.448 131 K HA 0.210 4.533 4.320 0.005 0.000 0.278 131 K C -2.460 174.134 176.600 -0.011 0.000 1.009 131 K CA -1.081 55.200 56.287 -0.011 0.000 0.995 131 K CB 0.581 33.075 32.500 -0.010 0.000 0.917 131 K HN 0.354 nan 8.250 nan 0.000 0.481 132 P HA -0.015 nan 4.420 nan 0.000 0.265 132 P C 0.241 177.535 177.300 -0.010 0.000 1.187 132 P CA 0.978 64.072 63.100 -0.011 0.000 0.766 132 P CB 0.697 32.391 31.700 -0.011 0.000 0.820 133 G N 1.124 109.918 108.800 -0.010 0.000 2.217 133 G HA2 -0.230 3.733 3.960 0.005 0.000 0.246 133 G HA3 -0.230 3.733 3.960 0.005 0.000 0.246 133 G C 0.385 175.278 174.900 -0.012 0.000 0.990 133 G CA 0.160 45.255 45.100 -0.008 0.000 0.627 133 G HN 0.612 nan 8.290 nan 0.000 0.522 134 T N 2.665 117.210 114.554 -0.015 0.000 2.932 134 T HA 0.492 4.845 4.350 0.005 0.000 0.312 134 T C 0.885 175.571 174.700 -0.024 0.000 1.071 134 T CA 0.393 62.482 62.100 -0.019 0.000 1.128 134 T CB 0.715 69.570 68.868 -0.022 0.000 0.984 134 T HN 0.292 nan 8.240 nan 0.000 0.549 135 M N 2.414 122.001 119.600 -0.022 0.000 2.233 135 M HA 0.406 4.889 4.480 0.005 0.000 0.355 135 M C -0.560 175.719 176.300 -0.035 0.000 1.191 135 M CA -0.482 54.803 55.300 -0.025 0.000 1.101 135 M CB 0.754 33.344 32.600 -0.016 0.000 1.592 135 M HN 0.615 nan 8.290 nan 0.000 0.461 136 c N 1.243 119.814 118.600 -0.049 0.000 3.080 136 c HA 0.653 5.226 4.570 0.005 0.000 0.307 136 c C -0.547 173.508 174.090 -0.057 0.000 1.311 136 c CA -0.903 55.386 56.329 -0.067 0.000 1.533 136 c CB 2.286 44.720 42.510 -0.126 0.000 1.970 136 c HN 0.883 nan 8.230 nan 0.000 0.467 137 Q N 0.335 120.107 119.800 -0.048 0.000 2.399 137 Q HA 0.927 5.270 4.340 0.005 0.000 0.276 137 Q C -1.864 174.122 176.000 -0.022 0.000 1.098 137 Q CA -0.658 55.131 55.803 -0.024 0.000 0.827 137 Q CB 2.011 30.751 28.738 0.003 0.000 1.386 137 Q HN 0.508 nan 8.270 nan 0.000 0.443 138 V N 0.214 120.128 119.914 -0.001 0.000 2.655 138 V HA 0.736 4.859 4.120 0.005 0.000 0.301 138 V C -0.915 175.183 176.094 0.008 0.000 1.082 138 V CA -0.578 61.741 62.300 0.032 0.000 0.899 138 V CB 1.331 33.205 31.823 0.085 0.000 1.014 138 V HN 0.990 nan 8.190 nan 0.000 0.429 139 A N 2.883 125.696 122.820 -0.013 0.000 2.311 139 A HA 1.089 5.412 4.320 0.005 0.000 0.334 139 A C 0.239 177.733 177.584 -0.150 0.000 1.139 139 A CA -0.076 51.887 52.037 -0.124 0.000 0.830 139 A CB 1.906 20.791 19.000 -0.191 0.000 1.234 139 A HN 1.930 nan 8.150 nan 0.000 0.483 140 G N -1.397 107.209 108.800 -0.323 0.000 2.325 140 G HA2 0.372 4.335 3.960 0.005 0.000 0.297 140 G HA3 0.372 4.335 3.960 0.005 0.000 0.297 140 G C -0.744 173.953 174.900 -0.339 0.000 1.448 140 G CA -0.621 44.329 45.100 -0.250 0.000 0.838 140 G HN 0.704 nan 8.290 nan 0.000 0.579 141 W N 1.144 122.450 121.300 0.010 0.000 3.102 141 W HA 0.363 5.025 4.660 0.003 0.000 0.401 141 W C 1.162 177.753 176.519 0.120 0.000 1.070 141 W CA -0.063 57.301 57.345 0.031 0.000 1.921 141 W CB 0.922 30.353 29.460 -0.048 0.000 1.118 141 W HN 0.833 nan 8.180 nan 0.000 0.647 142 G N 1.716 110.667 108.800 0.253 0.000 2.683 142 G HA2 0.185 4.148 3.960 0.005 0.000 0.260 142 G HA3 0.185 4.148 3.960 0.005 0.000 0.260 142 G C 0.410 175.441 174.900 0.218 0.000 1.238 142 G CA -0.635 44.609 45.100 0.240 0.000 0.934 142 G HN 0.151 nan 8.290 nan 0.000 0.534 143 R N -1.517 119.092 120.500 0.182 0.000 2.738 143 R HA 0.430 4.773 4.340 0.005 0.000 0.268 143 R C 0.294 176.649 176.300 0.090 0.000 1.062 143 R CA 0.192 56.365 56.100 0.122 0.000 1.158 143 R CB 0.047 30.398 30.300 0.085 0.000 1.046 143 R HN 0.566 nan 8.270 nan 0.000 0.493 144 T N -3.152 111.443 114.554 0.069 0.000 2.768 144 T HA 0.094 4.447 4.350 0.005 0.000 0.268 144 T C 1.002 175.750 174.700 0.080 0.000 0.969 144 T CA -0.656 61.490 62.100 0.078 0.000 1.008 144 T CB 0.826 69.739 68.868 0.076 0.000 1.371 144 T HN 0.744 nan 8.240 nan 0.000 0.587 145 H N 0.947 120.028 119.070 0.018 0.000 2.261 145 H HA 0.077 4.636 4.556 0.005 0.000 0.301 145 H C 0.523 175.854 175.328 0.006 0.000 1.067 145 H CA 1.424 57.479 56.048 0.013 0.000 1.297 145 H CB -0.440 29.328 29.762 0.010 0.000 1.377 145 H HN 0.460 nan 8.280 nan 0.000 0.492 146 N N 1.685 120.560 118.700 0.292 0.000 3.243 146 N HA 0.022 4.764 4.740 0.005 0.000 0.310 146 N C -0.640 174.904 175.510 0.057 0.000 1.313 146 N CA 0.443 53.602 53.050 0.182 0.000 1.204 146 N CB 0.068 38.651 38.487 0.158 0.000 1.483 146 N HN 0.369 nan 8.380 nan 0.000 0.553 147 S N -2.334 113.372 115.700 0.011 0.000 2.622 147 S HA 0.560 5.033 4.470 0.005 0.000 0.275 147 S C -0.112 174.466 174.600 -0.037 0.000 1.112 147 S CA -0.579 57.608 58.200 -0.021 0.000 0.837 147 S CB 1.181 64.370 63.200 -0.018 0.000 1.082 147 S HN 0.070 nan 8.310 nan 0.000 0.456 148 A N 1.394 124.180 122.820 -0.057 0.000 2.070 148 A HA 0.602 4.925 4.320 0.005 0.000 0.202 148 A C 1.181 178.729 177.584 -0.059 0.000 1.277 148 A CA 0.881 52.889 52.037 -0.049 0.000 0.872 148 A CB -0.715 18.255 19.000 -0.051 0.000 0.933 148 A HN 1.696 nan 8.150 nan 0.000 0.475 152 S N 0.825 116.818 115.700 0.488 0.000 2.489 152 S HA 0.105 4.578 4.470 0.005 0.000 0.277 152 S C 0.549 175.504 174.600 0.591 0.000 1.230 152 S CA 0.422 58.834 58.200 0.354 0.000 1.053 152 S CB 1.073 64.386 63.200 0.189 0.000 0.955 152 S HN 0.450 nan 8.310 nan 0.000 0.488 153 D N 3.228 123.907 120.400 0.464 0.000 2.144 153 D HA -0.067 4.576 4.640 0.005 0.000 0.200 153 D C 0.834 177.348 176.300 0.357 0.000 0.978 153 D CA 1.390 55.686 54.000 0.493 0.000 0.833 153 D CB 0.087 41.077 40.800 0.315 0.000 0.961 153 D HN 0.648 nan 8.370 nan 0.000 0.470 154 T N -1.401 113.262 114.554 0.181 0.000 2.895 154 T HA 0.336 4.689 4.350 0.005 0.000 0.283 154 T C 0.307 174.809 174.700 -0.330 0.000 1.014 154 T CA -1.034 60.994 62.100 -0.120 0.000 1.037 154 T CB 1.395 70.138 68.868 -0.209 0.000 1.006 154 T HN 0.106 nan 8.240 nan 0.000 0.468 155 L N 2.394 123.163 121.223 -0.756 0.000 2.543 155 L HA 0.257 4.600 4.340 0.005 0.000 0.285 155 L C 0.433 176.968 176.870 -0.559 0.000 1.236 155 L CA 0.225 54.376 54.840 -1.149 0.000 0.871 155 L CB 0.277 41.775 42.059 -0.935 0.000 1.121 155 L HN 0.763 nan 8.230 nan 0.000 0.501 156 R N 3.239 123.443 120.500 -0.493 0.000 2.771 156 R HA 0.485 4.828 4.340 0.005 0.000 0.274 156 R C -1.460 174.721 176.300 -0.198 0.000 0.987 156 R CA -0.789 55.170 56.100 -0.235 0.000 0.908 156 R CB 2.394 32.611 30.300 -0.139 0.000 1.213 156 R HN 0.593 nan 8.270 nan 0.000 0.468 157 E N 1.460 121.593 120.200 -0.111 0.000 2.340 157 E HA 0.481 4.834 4.350 0.005 0.000 0.273 157 E C -1.878 174.702 176.600 -0.032 0.000 0.891 157 E CA -0.775 55.581 56.400 -0.073 0.000 0.757 157 E CB 2.788 32.447 29.700 -0.068 0.000 1.231 157 E HN 0.239 nan 8.360 nan 0.000 0.439 158 V N 3.063 122.970 119.914 -0.012 0.000 2.876 158 V HA 0.503 4.626 4.120 0.005 0.000 0.312 158 V C -1.454 174.640 176.094 0.001 0.000 1.085 158 V CA -0.708 61.593 62.300 0.001 0.000 0.945 158 V CB 2.148 33.983 31.823 0.019 0.000 1.017 158 V HN 0.797 nan 8.190 nan 0.000 0.428 159 N N 6.248 124.948 118.700 0.000 0.000 2.455 159 N HA 0.665 5.408 4.740 0.005 0.000 0.280 159 N C -0.467 175.042 175.510 -0.002 0.000 1.055 159 N CA -0.534 52.513 53.050 -0.005 0.000 0.961 159 N CB 1.280 39.764 38.487 -0.004 0.000 1.121 159 N HN 0.702 nan 8.380 nan 0.000 0.476 160 I N -2.129 118.433 120.570 -0.014 0.000 3.466 160 I HA 0.660 4.833 4.170 0.005 0.000 0.311 160 I C -0.861 175.244 176.117 -0.022 0.000 1.155 160 I CA -0.714 60.581 61.300 -0.009 0.000 0.959 160 I CB 1.664 39.663 38.000 -0.001 0.000 1.332 160 I HN 0.268 nan 8.210 nan 0.000 0.483 161 T N 4.424 118.971 114.554 -0.012 0.000 2.916 161 T HA 0.502 4.855 4.350 0.005 0.000 0.298 161 T C 0.017 174.710 174.700 -0.012 0.000 1.031 161 T CA -0.397 61.694 62.100 -0.015 0.000 0.993 161 T CB 1.733 70.599 68.868 -0.002 0.000 1.045 161 T HN 0.678 nan 8.240 nan 0.000 0.454 162 I N 1.750 122.305 120.570 -0.024 0.000 2.588 162 I HA 0.430 4.603 4.170 0.005 0.000 0.283 162 I C -0.663 175.453 176.117 -0.002 0.000 1.119 162 I CA -0.363 60.930 61.300 -0.012 0.000 1.419 162 I CB -0.419 37.569 38.000 -0.021 0.000 1.394 162 I HN 0.452 nan 8.210 nan 0.000 0.562 163 I N 5.500 126.074 120.570 0.006 0.000 2.440 163 I HA 0.193 4.365 4.170 0.005 0.000 0.294 163 I C 0.752 176.853 176.117 -0.028 0.000 0.995 163 I CA -0.209 61.080 61.300 -0.020 0.000 1.306 163 I CB 0.408 38.381 38.000 -0.044 0.000 1.407 163 I HN 0.567 nan 8.210 nan 0.000 0.501 164 D N 5.075 125.451 120.400 -0.040 0.000 2.531 164 D HA -0.077 4.566 4.640 0.005 0.000 0.239 164 D C 1.383 177.662 176.300 -0.035 0.000 1.144 164 D CA 0.034 54.015 54.000 -0.031 0.000 0.869 164 D CB 0.816 41.597 40.800 -0.032 0.000 1.160 164 D HN 0.636 nan 8.370 nan 0.000 0.484 165 R N 3.842 124.336 120.500 -0.010 0.000 2.249 165 R HA -0.160 4.183 4.340 0.005 0.000 0.230 165 R C 1.754 178.055 176.300 0.002 0.000 1.121 165 R CA 1.284 57.387 56.100 0.004 0.000 0.997 165 R CB -0.027 30.284 30.300 0.018 0.000 0.867 165 R HN 0.325 nan 8.270 nan 0.000 0.465 166 K N 0.656 121.050 120.400 -0.010 0.000 2.155 166 K HA -0.021 4.302 4.320 0.005 0.000 0.203 166 K C 1.664 178.251 176.600 -0.023 0.000 1.052 166 K CA 1.042 57.327 56.287 -0.004 0.000 0.948 166 K CB 0.242 32.739 32.500 -0.003 0.000 0.728 166 K HN 0.132 nan 8.250 nan 0.000 0.448 167 V N 0.485 120.355 119.914 -0.073 0.000 2.591 167 V HA -0.221 3.902 4.120 0.005 0.000 0.249 167 V C 2.314 178.228 176.094 -0.300 0.000 1.053 167 V CA 1.270 63.468 62.300 -0.170 0.000 1.068 167 V CB -0.142 31.548 31.823 -0.222 0.000 0.689 167 V HN 0.541 nan 8.190 nan 0.000 0.462 168 c N 1.046 119.539 118.600 -0.179 0.000 2.419 168 c HA -0.075 4.498 4.570 0.005 0.000 0.281 168 c C 1.793 175.974 174.090 0.152 0.000 1.336 168 c CA 0.753 57.061 56.329 -0.035 0.000 1.770 168 c CB -1.517 41.034 42.510 0.067 0.000 1.929 168 c HN 0.577 nan 8.230 nan 0.000 0.509 169 N N 1.694 120.452 118.700 0.096 0.000 2.575 169 N HA 0.061 4.804 4.740 0.005 0.000 0.275 169 N C 0.242 175.823 175.510 0.118 0.000 1.202 169 N CA 0.005 53.136 53.050 0.134 0.000 0.945 169 N CB -0.358 38.184 38.487 0.091 0.000 1.247 169 N HN 0.447 nan 8.380 nan 0.000 0.510 170 N N 0.381 119.135 118.700 0.090 0.000 2.339 170 N HA -0.252 4.491 4.740 0.005 0.000 0.233 170 N C 0.155 175.494 175.510 -0.286 0.000 1.347 170 N CA 1.649 54.678 53.050 -0.034 0.000 0.817 170 N CB -0.370 38.127 38.487 0.018 0.000 1.269 170 N HN 0.632 nan 8.380 nan 0.000 0.608 171 H N -2.954 116.079 119.070 -0.062 0.000 4.265 171 H HA 0.401 4.958 4.556 0.002 0.000 0.401 171 H C 0.318 175.549 175.328 -0.162 0.000 1.309 171 H CA -0.541 55.413 56.048 -0.157 0.000 0.947 171 H CB -0.316 29.374 29.762 -0.120 0.000 0.953 171 H HN -0.117 nan 8.280 nan 0.000 0.744 172 Y N 0.954 121.381 120.300 0.213 0.000 2.360 172 Y HA -0.028 4.544 4.550 0.037 0.000 0.433 172 Y C 0.879 176.844 175.900 0.107 0.000 1.305 172 Y CA 0.905 59.092 58.100 0.144 0.000 1.980 172 Y CB -0.318 38.237 38.460 0.158 0.000 1.700 172 Y HN 0.673 nan 8.280 nan 0.000 0.700 173 N N 0.581 119.364 118.700 0.140 0.000 2.586 173 N HA -0.140 4.603 4.740 0.005 0.000 0.282 173 N C -2.795 172.818 175.510 0.172 0.000 1.171 173 N CA 0.005 53.124 53.050 0.116 0.000 0.733 173 N CB -0.646 37.898 38.487 0.096 0.000 0.910 173 N HN 0.371 nan 8.380 nan 0.000 0.548 174 P HA 0.373 nan 4.420 nan 0.000 0.284 174 P C -0.569 176.780 177.300 0.081 0.000 1.292 174 P CA -0.727 62.398 63.100 0.042 0.000 0.800 174 P CB 0.807 32.472 31.700 -0.058 0.000 1.188 175 V N 1.107 121.056 119.914 0.059 0.000 2.546 175 V HA 0.142 4.265 4.120 0.005 0.000 0.284 175 V C 0.561 176.696 176.094 0.070 0.000 1.050 175 V CA -0.509 61.833 62.300 0.069 0.000 0.981 175 V CB 0.663 32.517 31.823 0.051 0.000 0.990 175 V HN 0.286 nan 8.190 nan 0.000 0.474 176 I N 4.541 125.153 120.570 0.070 0.000 2.291 176 I HA 0.398 4.571 4.170 0.005 0.000 0.290 176 I C 0.916 177.065 176.117 0.054 0.000 1.050 176 I CA 0.145 61.478 61.300 0.056 0.000 1.245 176 I CB 0.325 38.352 38.000 0.045 0.000 1.405 176 I HN 0.680 nan 8.210 nan 0.000 0.478 177 G N 4.828 113.663 108.800 0.058 0.000 2.588 177 G HA2 0.382 4.345 3.960 0.005 0.000 0.281 177 G HA3 0.382 4.345 3.960 0.005 0.000 0.281 177 G C 0.703 175.627 174.900 0.040 0.000 1.236 177 G CA -0.614 44.516 45.100 0.049 0.000 0.969 177 G HN 0.588 nan 8.290 nan 0.000 0.504 178 M N 0.309 119.925 119.600 0.027 0.000 2.700 178 M HA 0.022 4.505 4.480 0.005 0.000 0.249 178 M C 1.264 177.569 176.300 0.008 0.000 1.082 178 M CA 0.519 55.827 55.300 0.013 0.000 1.077 178 M CB 0.055 32.656 32.600 0.001 0.000 1.477 178 M HN 0.370 nan 8.290 nan 0.000 0.529 179 N N -0.100 118.616 118.700 0.027 0.000 2.273 179 N HA 0.270 5.013 4.740 0.005 0.000 0.231 179 N C -0.622 174.950 175.510 0.103 0.000 1.134 179 N CA 0.289 53.364 53.050 0.041 0.000 0.856 179 N CB 0.645 39.161 38.487 0.049 0.000 1.068 179 N HN 0.341 nan 8.380 nan 0.000 0.510 180 M N 0.542 120.185 119.600 0.073 0.000 2.550 180 M HA 0.397 4.880 4.480 0.005 0.000 0.292 180 M C -0.716 175.619 176.300 0.059 0.000 1.221 180 M CA -1.025 54.318 55.300 0.071 0.000 0.873 180 M CB 3.039 35.673 32.600 0.057 0.000 1.727 180 M HN -0.273 nan 8.290 nan 0.000 0.459 181 V N -1.543 118.420 119.914 0.083 0.000 2.914 181 V HA 0.710 4.833 4.120 0.005 0.000 0.314 181 V C -0.983 175.192 176.094 0.134 0.000 1.084 181 V CA -0.826 61.527 62.300 0.089 0.000 0.963 181 V CB 1.643 33.513 31.823 0.078 0.000 1.025 181 V HN 1.030 nan 8.190 nan 0.000 0.432 182 c N 2.788 121.452 118.600 0.107 0.000 2.391 182 c HA 1.018 5.591 4.570 0.005 0.000 0.339 182 c C 0.384 174.554 174.090 0.134 0.000 1.205 182 c CA 0.722 57.134 56.329 0.139 0.000 1.937 182 c CB 0.521 43.088 42.510 0.095 0.000 2.341 182 c HN 1.617 nan 8.230 nan 0.000 0.516 183 A N 2.784 125.717 122.820 0.189 0.000 2.599 183 A HA 0.863 5.186 4.320 0.005 0.000 0.294 183 A C -0.153 177.518 177.584 0.145 0.000 1.055 183 A CA 0.395 52.490 52.037 0.096 0.000 0.683 183 A CB 0.722 19.681 19.000 -0.069 0.000 1.278 183 A HN 2.075 nan 8.150 nan 0.000 0.412 184 G N -0.315 108.534 108.800 0.083 0.000 2.198 184 G HA2 0.579 4.542 3.960 0.005 0.000 0.057 184 G HA3 0.579 4.542 3.960 0.005 0.000 0.057 184 G C -0.163 174.774 174.900 0.062 0.000 0.803 184 G CA 0.922 46.076 45.100 0.091 0.000 1.140 184 G HN 2.359 nan 8.290 nan 0.000 0.405 185 S N -0.842 114.900 115.700 0.069 0.000 2.563 185 S HA 0.480 4.952 4.470 0.005 0.000 0.279 185 S C 0.743 175.385 174.600 0.070 0.000 1.155 185 S CA -0.103 58.131 58.200 0.056 0.000 0.928 185 S CB 1.092 64.317 63.200 0.043 0.000 1.107 185 S HN 0.813 nan 8.310 nan 0.000 0.462 186 L N 3.715 124.982 121.223 0.073 0.000 2.265 186 L HA -0.032 4.311 4.340 0.005 0.000 0.215 186 L C 2.526 179.426 176.870 0.050 0.000 1.117 186 L CA 1.087 55.984 54.840 0.096 0.000 0.782 186 L CB -0.249 41.860 42.059 0.084 0.000 0.914 186 L HN 0.641 nan 8.230 nan 0.000 0.441 187 R N -0.579 119.941 120.500 0.034 0.000 2.051 187 R HA 0.176 4.519 4.340 0.005 0.000 0.218 187 R C -0.190 176.119 176.300 0.016 0.000 1.188 187 R CA -0.197 55.913 56.100 0.018 0.000 0.992 187 R CB 0.315 30.625 30.300 0.016 0.000 0.883 187 R HN 0.031 nan 8.270 nan 0.000 0.444 188 R N 1.716 122.248 120.500 0.054 0.000 1.449 188 R HA -0.106 4.237 4.340 0.005 0.000 0.412 188 R C -1.588 174.755 176.300 0.072 0.000 1.264 188 R CA 0.196 56.327 56.100 0.053 0.000 0.878 188 R CB -1.533 28.791 30.300 0.039 0.000 2.861 188 R HN 0.492 nan 8.270 nan 0.000 0.500 189 D N -0.163 120.286 120.400 0.082 0.000 2.755 189 D HA 0.295 4.938 4.640 0.005 0.000 0.277 189 D C -1.046 175.323 176.300 0.115 0.000 1.261 189 D CA 0.318 54.385 54.000 0.111 0.000 0.759 189 D CB 1.239 42.103 40.800 0.105 0.000 1.279 189 D HN 0.346 nan 8.370 nan 0.000 0.420 190 S N -0.342 115.446 115.700 0.148 0.000 2.541 190 S HA 0.793 5.266 4.470 0.005 0.000 0.283 190 S C 0.088 174.752 174.600 0.107 0.000 1.196 190 S CA -0.521 57.760 58.200 0.135 0.000 1.062 190 S CB 0.981 64.292 63.200 0.185 0.000 1.009 190 S HN 0.571 nan 8.310 nan 0.000 0.502 191 c N 1.494 120.157 118.600 0.104 0.000 3.018 191 c HA 0.580 5.153 4.570 0.005 0.000 0.393 191 c C 0.660 174.821 174.090 0.118 0.000 2.195 191 c CA -0.812 55.578 56.329 0.102 0.000 1.696 191 c CB 0.151 42.718 42.510 0.093 0.000 2.455 191 c HN 1.012 nan 8.230 nan 0.000 0.478 192 N N -0.054 118.718 118.700 0.119 0.000 2.452 192 N HA 0.422 5.165 4.740 0.005 0.000 0.266 192 N C 0.709 176.317 175.510 0.163 0.000 1.209 192 N CA 1.662 54.795 53.050 0.137 0.000 0.929 192 N CB 0.228 38.788 38.487 0.123 0.000 1.063 192 N HN 1.022 nan 8.380 nan 0.000 0.472 193 G N 3.052 111.952 108.800 0.166 0.000 2.278 193 G HA2 -0.213 3.750 3.960 0.005 0.000 0.210 193 G HA3 -0.213 3.750 3.960 0.005 0.000 0.210 193 G C 0.496 175.496 174.900 0.168 0.000 1.000 193 G CA 0.162 45.365 45.100 0.171 0.000 0.635 193 G HN 0.616 nan 8.290 nan 0.000 0.495 194 D N 1.331 121.825 120.400 0.157 0.000 2.350 194 D HA 0.207 4.850 4.640 0.005 0.000 0.213 194 D C 1.160 177.542 176.300 0.137 0.000 1.031 194 D CA 0.596 54.683 54.000 0.146 0.000 0.861 194 D CB 0.256 41.133 40.800 0.128 0.000 0.926 194 D HN 0.349 nan 8.370 nan 0.000 0.520 195 S N -0.212 115.572 115.700 0.140 0.000 2.558 195 S HA 0.279 4.752 4.470 0.005 0.000 0.293 195 S C 1.607 176.244 174.600 0.063 0.000 1.292 195 S CA 0.762 59.040 58.200 0.129 0.000 1.063 195 S CB 0.944 64.270 63.200 0.209 0.000 0.831 195 S HN 0.485 nan 8.310 nan 0.000 0.499 196 G N 2.280 111.118 108.800 0.062 0.000 2.253 196 G HA2 -0.295 3.667 3.960 0.005 0.000 0.251 196 G HA3 -0.295 3.667 3.960 0.005 0.000 0.251 196 G C 0.360 175.341 174.900 0.134 0.000 0.998 196 G CA 0.232 45.372 45.100 0.066 0.000 0.621 196 G HN 0.937 nan 8.290 nan 0.000 0.524 197 S N 3.138 118.928 115.700 0.150 0.000 2.546 197 S HA 0.427 4.899 4.470 0.005 0.000 0.290 197 S C -1.596 173.124 174.600 0.201 0.000 1.290 197 S CA -0.042 58.256 58.200 0.163 0.000 1.069 197 S CB 0.742 64.036 63.200 0.156 0.000 0.846 197 S HN 0.407 nan 8.310 nan 0.000 0.495 198 P HA 0.123 nan 4.420 nan 0.000 0.271 198 P C -0.732 176.653 177.300 0.141 0.000 1.226 198 P CA -0.518 62.634 63.100 0.086 0.000 0.765 198 P CB 0.532 31.962 31.700 -0.449 0.000 0.835 199 L N 5.586 126.977 121.223 0.279 0.000 2.278 199 L HA 0.289 4.632 4.340 0.005 0.000 0.287 199 L C -0.888 176.049 176.870 0.111 0.000 1.072 199 L CA -0.238 54.659 54.840 0.095 0.000 0.819 199 L CB -0.109 41.913 42.059 -0.062 0.000 1.176 199 L HN 0.165 nan 8.230 nan 0.000 0.435 200 L N 5.831 127.066 121.223 0.021 0.000 2.296 200 L HA 0.472 4.815 4.340 0.005 0.000 0.286 200 L C -0.657 176.203 176.870 -0.018 0.000 1.023 200 L CA 0.122 54.971 54.840 0.015 0.000 0.812 200 L CB 1.477 43.520 42.059 -0.026 0.000 1.223 200 L HN 0.618 nan 8.230 nan 0.000 0.421 201 c N 2.851 121.446 118.600 -0.008 0.000 2.319 201 c HA 0.625 5.198 4.570 0.005 0.000 0.323 201 c C 0.142 174.224 174.090 -0.014 0.000 1.277 201 c CA -0.885 55.429 56.329 -0.025 0.000 1.517 201 c CB 0.054 42.545 42.510 -0.032 0.000 2.206 201 c HN 0.963 nan 8.230 nan 0.000 0.486 208 V N 1.529 121.440 119.914 -0.006 0.000 2.588 208 V HA 0.444 4.567 4.120 0.005 0.000 0.304 208 V C -0.171 175.980 176.094 0.097 0.000 1.042 208 V CA -1.004 61.311 62.300 0.025 0.000 0.877 208 V CB 2.060 33.895 31.823 0.020 0.000 0.996 208 V HN 0.315 nan 8.190 nan 0.000 0.425 209 F N 5.389 125.289 119.950 -0.084 0.000 2.571 209 F HA 0.102 4.633 4.527 0.006 0.000 0.390 209 F C 1.186 176.964 175.800 -0.036 0.000 1.043 209 F CA 0.162 58.120 58.000 -0.070 0.000 1.164 209 F CB 0.285 39.243 39.000 -0.069 0.000 1.049 209 F HN 0.542 nan 8.300 nan 0.000 0.552 210 R N 4.016 124.641 120.500 0.207 0.000 2.513 210 R HA 0.302 4.645 4.340 0.005 0.000 0.245 210 R C 0.316 176.588 176.300 -0.048 0.000 0.908 210 R CA 0.352 56.443 56.100 -0.015 0.000 1.023 210 R CB 1.057 31.360 30.300 0.006 0.000 1.338 210 R HN 0.754 nan 8.270 nan 0.000 0.575 211 G N -0.223 108.626 108.800 0.082 0.000 2.608 211 G HA2 0.462 4.425 3.960 0.005 0.000 0.291 211 G HA3 0.462 4.425 3.960 0.005 0.000 0.291 211 G C -1.676 173.425 174.900 0.335 0.000 1.425 211 G CA -0.371 44.809 45.100 0.134 0.000 0.787 211 G HN -0.121 nan 8.290 nan 0.000 0.484 212 V N 0.507 120.591 119.914 0.284 0.000 2.487 212 V HA 0.455 4.578 4.120 0.005 0.000 0.298 212 V C 0.371 176.616 176.094 0.251 0.000 1.028 212 V CA -0.683 61.792 62.300 0.292 0.000 0.860 212 V CB 1.654 33.574 31.823 0.162 0.000 0.991 212 V HN 0.820 nan 8.190 nan 0.000 0.427 213 T N 3.346 118.058 114.554 0.263 0.000 2.831 213 T HA 0.065 4.417 4.350 0.005 0.000 0.291 213 T C 0.994 175.661 174.700 -0.056 0.000 0.981 213 T CA 0.873 62.955 62.100 -0.030 0.000 1.174 213 T CB 0.883 69.815 68.868 0.107 0.000 0.929 213 T HN 0.851 nan 8.240 nan 0.000 0.532 214 S N 2.650 118.224 115.700 -0.210 0.000 2.811 214 S HA 0.508 4.981 4.470 0.005 0.000 0.237 214 S C -0.123 174.591 174.600 0.191 0.000 1.038 214 S CA -0.281 57.972 58.200 0.087 0.000 0.881 214 S CB 0.173 63.450 63.200 0.128 0.000 0.815 214 S HN 0.709 nan 8.310 nan 0.000 0.582 215 F N -1.588 118.263 119.950 -0.165 0.000 2.807 215 F HA 0.782 5.304 4.527 -0.007 0.000 0.316 215 F C -0.328 175.432 175.800 -0.068 0.000 1.162 215 F CA -0.452 57.475 58.000 -0.120 0.000 0.910 215 F CB 0.750 39.661 39.000 -0.149 0.000 1.314 215 F HN 0.235 nan 8.300 nan 0.000 0.454 216 G N 0.361 109.313 108.800 0.254 0.000 2.947 216 G HA2 0.559 4.522 3.960 0.005 0.000 0.293 216 G HA3 0.559 4.522 3.960 0.005 0.000 0.293 216 G C -1.118 174.025 174.900 0.405 0.000 1.243 216 G CA -0.851 44.423 45.100 0.289 0.000 0.802 216 G HN 0.835 nan 8.290 nan 0.000 0.560 217 L N -0.470 120.929 121.223 0.295 0.000 2.539 217 L HA 0.194 4.537 4.340 0.005 0.000 0.160 217 L C 2.109 179.058 176.870 0.132 0.000 1.447 217 L CA 0.207 55.176 54.840 0.215 0.000 3.093 217 L CB -0.511 41.616 42.059 0.114 0.000 2.998 217 L HN 0.703 nan 8.230 nan 0.000 1.023 218 N N -0.257 118.468 118.700 0.043 0.000 1.763 218 N HA -0.273 4.470 4.740 0.005 0.000 0.220 218 N C -0.048 175.471 175.510 0.015 0.000 1.280 218 N CA 1.119 54.184 53.050 0.024 0.000 0.885 218 N CB -0.389 38.106 38.487 0.014 0.000 1.341 218 N HN 0.271 nan 8.380 nan 0.000 0.667 219 K N 0.395 120.813 120.400 0.029 0.000 3.109 219 K HA 0.194 4.516 4.320 0.005 0.000 0.214 219 K C -0.807 175.811 176.600 0.030 0.000 1.196 219 K CA -0.414 55.884 56.287 0.018 0.000 1.115 219 K CB 0.479 32.988 32.500 0.015 0.000 1.103 219 K HN 0.176 nan 8.250 nan 0.000 0.467 220 c N 0.354 118.975 118.600 0.034 0.000 2.648 220 c HA 0.298 4.871 4.570 0.005 0.000 0.415 220 c C 1.698 175.814 174.090 0.044 0.000 1.366 220 c CA 1.438 57.797 56.329 0.050 0.000 1.756 220 c CB -1.311 41.231 42.510 0.054 0.000 2.549 220 c HN 1.045 nan 8.230 nan 0.000 0.597 221 G N 4.944 113.777 108.800 0.055 0.000 2.195 221 G HA2 -0.211 3.752 3.960 0.005 0.000 0.246 221 G HA3 -0.211 3.752 3.960 0.005 0.000 0.246 221 G C 0.330 175.251 174.900 0.035 0.000 0.984 221 G CA 0.535 45.669 45.100 0.058 0.000 0.633 221 G HN 0.835 nan 8.290 nan 0.000 0.525 222 D N 0.362 120.770 120.400 0.014 0.000 2.158 222 D HA 0.138 4.781 4.640 0.005 0.000 0.275 222 D C 2.003 178.274 176.300 -0.050 0.000 1.170 222 D CA 0.594 54.583 54.000 -0.018 0.000 1.007 222 D CB -0.148 40.635 40.800 -0.029 0.000 1.144 222 D HN 0.310 nan 8.370 nan 0.000 0.509 223 R N -1.769 118.556 120.500 -0.291 0.000 3.678 223 R HA -0.240 4.103 4.340 0.005 0.000 0.280 223 R C 1.051 177.084 176.300 -0.444 0.000 1.093 223 R CA 1.492 57.347 56.100 -0.409 0.000 1.396 223 R CB -1.513 28.626 30.300 -0.268 0.000 1.839 223 R HN 0.426 nan 8.270 nan 0.000 0.523 224 G N 1.311 109.932 108.800 -0.298 0.000 4.873 224 G HA2 0.314 4.277 3.960 0.005 0.000 0.314 224 G HA3 0.314 4.277 3.960 0.005 0.000 0.314 224 G C -2.287 172.580 174.900 -0.055 0.000 1.426 224 G CA -0.855 44.054 45.100 -0.318 0.000 1.136 224 G HN 0.109 nan 8.290 nan 0.000 0.589 225 P HA 0.097 nan 4.420 nan 0.000 0.268 225 P C 0.926 178.357 177.300 0.219 0.000 1.208 225 P CA 0.183 63.369 63.100 0.143 0.000 0.777 225 P CB 1.116 32.925 31.700 0.181 0.000 0.875 226 G N 1.246 110.160 108.800 0.190 0.000 2.474 226 G HA2 0.286 4.249 3.960 0.005 0.000 0.233 226 G HA3 0.286 4.249 3.960 0.005 0.000 0.233 226 G C -0.475 174.425 174.900 -0.001 0.000 1.278 226 G CA -0.257 44.901 45.100 0.096 0.000 0.861 226 G HN 0.387 nan 8.290 nan 0.000 0.567 227 V N 2.767 122.365 119.914 -0.527 0.000 2.487 227 V HA 0.441 4.564 4.120 0.005 0.000 0.298 227 V C -1.063 174.589 176.094 -0.736 0.000 1.028 227 V CA -0.694 61.252 62.300 -0.590 0.000 0.860 227 V CB 1.091 32.161 31.823 -1.256 0.000 0.991 227 V HN 0.634 nan 8.190 nan 0.000 0.427 228 Y N 3.751 123.978 120.300 -0.123 0.000 2.446 228 Y HA 0.648 5.203 4.550 0.009 0.000 0.345 228 Y C -0.054 175.841 175.900 -0.009 0.000 0.984 228 Y CA -1.317 56.764 58.100 -0.032 0.000 1.058 228 Y CB 1.632 40.098 38.460 0.010 0.000 1.220 228 Y HN 0.457 nan 8.280 nan 0.000 0.455 229 I N 3.679 124.316 120.570 0.112 0.000 2.452 229 I HA 0.058 4.231 4.170 0.005 0.000 0.287 229 I C 0.013 176.185 176.117 0.092 0.000 1.079 229 I CA 0.267 61.609 61.300 0.071 0.000 1.387 229 I CB 0.178 38.150 38.000 -0.047 0.000 1.404 229 I HN 0.445 nan 8.210 nan 0.000 0.522 230 L N 7.185 128.478 121.223 0.118 0.000 2.416 230 L HA 0.273 4.616 4.340 0.005 0.000 0.272 230 L C -0.381 176.550 176.870 0.101 0.000 1.161 230 L CA -0.406 54.482 54.840 0.079 0.000 0.845 230 L CB 0.490 42.580 42.059 0.051 0.000 1.119 230 L HN 0.489 nan 8.230 nan 0.000 0.464 231 L N 5.789 126.998 121.223 -0.022 0.000 2.319 231 L HA 0.133 4.476 4.340 0.005 0.000 0.280 231 L C 1.196 178.038 176.870 -0.046 0.000 1.099 231 L CA 0.055 54.856 54.840 -0.065 0.000 0.828 231 L CB 1.093 42.994 42.059 -0.264 0.000 1.150 231 L HN 0.704 nan 8.230 nan 0.000 0.442 232 K N 3.711 124.062 120.400 -0.081 0.000 2.076 232 K HA -0.117 4.206 4.320 0.005 0.000 0.204 232 K C 1.865 178.448 176.600 -0.029 0.000 1.051 232 K CA 0.958 57.217 56.287 -0.047 0.000 0.949 232 K CB 0.222 32.699 32.500 -0.037 0.000 0.726 232 K HN 0.563 nan 8.250 nan 0.000 0.443 233 K N 0.317 120.672 120.400 -0.076 0.000 1.978 233 K HA -0.213 4.110 4.320 0.005 0.000 0.214 233 K C 1.933 178.584 176.600 0.085 0.000 1.049 233 K CA 2.106 58.377 56.287 -0.027 0.000 0.939 233 K CB -0.334 32.095 32.500 -0.118 0.000 0.721 233 K HN 0.366 nan 8.250 nan 0.000 0.441 234 H N 0.353 119.432 119.070 0.015 0.000 2.353 234 H HA -0.155 4.398 4.556 -0.005 0.000 0.298 234 H C 2.275 177.651 175.328 0.081 0.000 1.103 234 H CA 1.530 57.571 56.048 -0.012 0.000 1.293 234 H CB -0.062 29.607 29.762 -0.154 0.000 1.372 234 H HN 0.154 nan 8.280 nan 0.000 0.501 235 L N 0.524 121.819 121.223 0.119 0.000 2.017 235 L HA -0.221 4.122 4.340 0.005 0.000 0.208 235 L C 2.024 178.918 176.870 0.040 0.000 1.073 235 L CA 1.473 56.334 54.840 0.034 0.000 0.745 235 L CB -0.408 41.640 42.059 -0.018 0.000 0.894 235 L HN 0.412 nan 8.230 nan 0.000 0.432 236 N N -1.224 117.520 118.700 0.074 0.000 2.149 236 N HA -0.263 4.479 4.740 0.005 0.000 0.188 236 N C 1.661 177.240 175.510 0.116 0.000 1.019 236 N CA 1.377 54.468 53.050 0.068 0.000 0.857 236 N CB -0.234 38.300 38.487 0.078 0.000 0.997 236 N HN 0.393 nan 8.380 nan 0.000 0.426 237 W N 2.286 123.612 121.300 0.043 0.000 2.379 237 W HA 0.032 4.703 4.660 0.019 0.000 0.307 237 W C 1.784 178.295 176.519 -0.012 0.000 1.200 237 W CA 0.783 58.173 57.345 0.075 0.000 1.297 237 W CB -0.475 29.128 29.460 0.238 0.000 1.140 237 W HN -0.097 nan 8.180 nan 0.000 0.507 238 I N 0.725 121.173 120.570 -0.204 0.000 2.118 238 I HA -0.389 3.784 4.170 0.005 0.000 0.241 238 I C 2.416 178.209 176.117 -0.539 0.000 1.070 238 I CA 2.080 63.059 61.300 -0.536 0.000 1.327 238 I CB -0.682 37.176 38.000 -0.236 0.000 1.034 238 I HN -0.025 nan 8.210 nan 0.000 0.405 239 I N -0.189 120.189 120.570 -0.320 0.000 2.286 239 I HA -0.331 3.841 4.170 0.005 0.000 0.248 239 I C 2.601 178.524 176.117 -0.323 0.000 1.115 239 I CA 1.396 62.518 61.300 -0.297 0.000 1.392 239 I CB -0.293 37.605 38.000 -0.169 0.000 1.065 239 I HN 0.337 nan 8.210 nan 0.000 0.418 240 M N 0.247 119.677 119.600 -0.283 0.000 2.229 240 M HA -0.175 4.308 4.480 0.005 0.000 0.264 240 M C 2.139 178.226 176.300 -0.354 0.000 1.063 240 M CA 1.735 56.896 55.300 -0.232 0.000 1.114 240 M CB -0.117 32.420 32.600 -0.104 0.000 1.387 240 M HN 0.134 nan 8.290 nan 0.000 0.420 241 T N 0.760 114.950 114.554 -0.608 0.000 2.896 241 T HA -0.034 4.319 4.350 0.005 0.000 0.263 241 T C 1.567 175.716 174.700 -0.919 0.000 1.050 241 T CA 1.118 62.752 62.100 -0.777 0.000 1.140 241 T CB -0.172 68.016 68.868 -1.135 0.000 0.877 241 T HN 0.262 nan 8.240 nan 0.000 0.457 242 I N 1.245 121.202 120.570 -1.021 0.000 2.226 242 I HA -0.119 4.054 4.170 0.005 0.000 0.245 242 I C 2.220 178.018 176.117 -0.531 0.000 1.100 242 I CA 1.578 62.195 61.300 -1.139 0.000 1.374 242 I CB -0.158 37.263 38.000 -0.966 0.000 1.057 242 I HN 0.132 nan 8.210 nan 0.000 0.413 243 K N -0.503 119.677 120.400 -0.367 0.000 2.314 243 K HA 0.122 4.445 4.320 0.005 0.000 0.198 243 K C 2.102 178.624 176.600 -0.130 0.000 1.045 243 K CA 0.791 56.964 56.287 -0.191 0.000 0.988 243 K CB -0.246 32.162 32.500 -0.153 0.000 0.783 243 K HN 0.383 nan 8.250 nan 0.000 0.484 244 G N 1.692 110.391 108.800 -0.168 0.000 2.422 244 G HA2 -0.113 3.849 3.960 0.005 0.000 0.218 244 G HA3 -0.113 3.849 3.960 0.005 0.000 0.218 244 G C 0.488 175.381 174.900 -0.012 0.000 1.140 244 G CA 0.435 45.486 45.100 -0.080 0.000 0.775 244 G HN 0.306 nan 8.290 nan 0.000 0.545 245 A N 0.785 123.596 122.820 -0.016 0.000 2.320 245 A HA 0.637 4.960 4.320 0.005 0.000 0.287 245 A C 0.894 178.538 177.584 0.100 0.000 1.181 245 A CA 0.084 52.185 52.037 0.107 0.000 0.831 245 A CB 0.285 19.408 19.000 0.205 0.000 1.102 245 A HN 1.727 nan 8.150 nan 0.000 0.513 246 V N 0.000 119.970 119.914 0.093 0.000 2.409 246 V HA 0.000 4.123 4.120 0.005 0.000 0.244 246 V CA 0.000 62.342 62.300 0.069 0.000 1.235 246 V CB 0.000 31.868 31.823 0.074 0.000 1.184 246 V HN 0.000 nan 8.190 nan 0.000 0.556