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_E 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 0.000 176.146 176.117 0.048 0.000 1.063 16 I CA 0.000 61.326 61.300 0.044 0.000 1.566 16 I CB 0.000 38.001 38.000 0.002 0.000 1.214 17 I N 4.322 124.917 120.570 0.042 0.000 2.474 17 I HA 0.691 4.862 4.170 0.002 0.000 0.294 17 I C 1.018 177.147 176.117 0.020 0.000 1.005 17 I CA 0.404 61.724 61.300 0.034 0.000 1.113 17 I CB 1.884 39.889 38.000 0.008 0.000 1.289 17 I HN 0.882 nan 8.210 nan 0.000 0.436 18 G N 4.285 113.102 108.800 0.028 0.000 2.147 18 G HA2 -0.185 3.776 3.960 0.002 0.000 0.244 18 G HA3 -0.185 3.776 3.960 0.002 0.000 0.244 18 G C 0.162 175.074 174.900 0.020 0.000 1.005 18 G CA 0.168 45.282 45.100 0.023 0.000 0.713 18 G HN 1.136 nan 8.290 nan 0.000 0.515 19 G N -0.778 108.034 108.800 0.020 0.000 3.122 19 G HA2 0.703 4.665 3.960 0.002 0.000 0.180 19 G HA3 0.703 4.665 3.960 0.002 0.000 0.180 19 G C -0.491 174.413 174.900 0.007 0.000 1.279 19 G CA -0.341 44.764 45.100 0.008 0.000 0.987 19 G HN 0.507 nan 8.290 nan 0.000 0.589 20 N N -1.144 117.552 118.700 -0.006 0.000 2.494 20 N HA 0.306 5.047 4.740 0.002 0.000 0.270 20 N C -1.360 174.141 175.510 -0.015 0.000 1.285 20 N CA -0.707 52.341 53.050 -0.003 0.000 0.812 20 N CB 2.808 41.295 38.487 0.000 0.000 1.557 20 N HN 0.563 nan 8.380 nan 0.000 0.487 21 E N 1.496 121.697 120.200 0.001 0.000 2.299 21 E HA 0.162 4.514 4.350 0.002 0.000 0.272 21 E C -0.013 176.600 176.600 0.021 0.000 1.043 21 E CA -0.655 55.755 56.400 0.016 0.000 0.895 21 E CB 0.519 30.254 29.700 0.057 0.000 1.011 21 E HN 0.408 nan 8.360 nan 0.000 0.432 22 V N 2.192 122.111 119.914 0.009 0.000 3.441 22 V HA 0.212 4.334 4.120 0.002 0.000 0.300 22 V C 0.401 176.458 176.094 -0.062 0.000 1.091 22 V CA -0.610 61.672 62.300 -0.030 0.000 1.099 22 V CB 1.160 32.938 31.823 -0.075 0.000 1.138 22 V HN 0.633 nan 8.190 nan 0.000 0.471 23 T N 3.746 118.238 114.554 -0.103 0.000 2.870 23 T HA 0.273 4.625 4.350 0.002 0.000 0.300 23 T C -2.402 172.113 174.700 -0.309 0.000 0.989 23 T CA -0.289 61.720 62.100 -0.153 0.000 1.139 23 T CB 0.542 69.363 68.868 -0.077 0.000 0.920 23 T HN 0.767 nan 8.240 nan 0.000 0.537 24 P HA -0.011 nan 4.420 nan 0.000 0.255 24 P C -0.063 177.074 177.300 -0.273 0.000 1.161 24 P CA 0.661 63.252 63.100 -0.848 0.000 0.768 24 P CB -0.215 31.190 31.700 -0.491 0.000 0.746 25 H N 0.284 119.303 119.070 -0.085 0.000 2.936 25 H HA -0.151 4.406 4.556 0.002 0.000 0.276 25 H C 0.878 176.201 175.328 -0.009 0.000 1.216 25 H CA 0.957 57.037 56.048 0.053 0.000 1.132 25 H CB -2.422 27.486 29.762 0.244 0.000 1.303 25 H HN 0.449 nan 8.280 nan 0.000 0.370 26 S N -0.352 115.333 115.700 -0.026 0.000 2.593 26 S HA 0.128 4.599 4.470 0.002 0.000 0.217 26 S C 1.000 175.548 174.600 -0.087 0.000 0.966 26 S CA -0.255 57.921 58.200 -0.041 0.000 0.914 26 S CB 0.496 63.663 63.200 -0.056 0.000 0.776 26 S HN 0.346 nan 8.310 nan 0.000 0.523 27 R N 1.375 121.771 120.500 -0.173 0.000 2.701 27 R HA 0.274 4.616 4.340 0.002 0.000 0.281 27 R C -2.453 173.537 176.300 -0.516 0.000 1.367 27 R CA -1.432 54.390 56.100 -0.463 0.000 1.510 27 R CB 0.284 30.245 30.300 -0.565 0.000 1.306 27 R HN 0.272 nan 8.270 nan 0.000 0.682 28 P HA -0.203 nan 4.420 nan 0.000 0.223 28 P C 0.638 177.936 177.300 -0.003 0.000 1.140 28 P CA 1.298 64.383 63.100 -0.024 0.000 0.783 28 P CB -0.040 31.686 31.700 0.044 0.000 0.759 29 Y N -3.568 116.754 120.300 0.036 0.000 2.500 29 Y HA 0.316 4.867 4.550 0.002 0.000 0.270 29 Y C 1.242 177.158 175.900 0.026 0.000 1.134 29 Y CA -0.808 57.300 58.100 0.015 0.000 1.293 29 Y CB -0.991 37.444 38.460 -0.041 0.000 1.063 29 Y HN -0.261 nan 8.280 nan 0.000 0.534 30 M N 2.201 121.677 119.600 -0.207 0.000 2.239 30 M HA 0.189 4.671 4.480 0.002 0.000 0.348 30 M C -0.670 175.731 176.300 0.167 0.000 1.239 30 M CA -0.192 55.107 55.300 -0.001 0.000 1.114 30 M CB 1.117 33.661 32.600 -0.095 0.000 1.641 30 M HN -0.011 nan 8.290 nan 0.000 0.453 31 V N 5.300 125.334 119.914 0.200 0.000 2.448 31 V HA 0.398 4.519 4.120 0.002 0.000 0.295 31 V C -0.452 175.708 176.094 0.110 0.000 1.025 31 V CA -1.033 61.347 62.300 0.134 0.000 0.859 31 V CB 1.848 33.723 31.823 0.088 0.000 0.988 31 V HN 0.710 nan 8.190 nan 0.000 0.431 32 L N 6.740 127.877 121.223 -0.143 0.000 2.264 32 L HA 0.561 4.902 4.340 0.002 0.000 0.289 32 L C -0.688 176.002 176.870 -0.301 0.000 1.044 32 L CA 0.235 54.774 54.840 -0.502 0.000 0.807 32 L CB 0.757 42.157 42.059 -1.097 0.000 1.192 32 L HN 0.561 nan 8.230 nan 0.000 0.425 33 L N 4.896 125.988 121.223 -0.219 0.000 2.277 33 L HA 0.382 4.723 4.340 0.002 0.000 0.284 33 L C 0.289 177.042 176.870 -0.194 0.000 1.028 33 L CA -0.287 54.459 54.840 -0.156 0.000 0.835 33 L CB 1.411 43.423 42.059 -0.077 0.000 1.215 33 L HN 0.696 nan 8.230 nan 0.000 0.425 34 S N 4.920 120.498 115.700 -0.203 0.000 2.473 34 S HA 0.455 4.926 4.470 0.002 0.000 0.312 34 S C 0.267 174.798 174.600 -0.114 0.000 1.087 34 S CA -0.661 57.421 58.200 -0.197 0.000 1.077 34 S CB -0.207 62.866 63.200 -0.211 0.000 1.065 34 S HN 0.399 nan 8.310 nan 0.000 0.510 38 R N -0.318 120.214 120.500 0.054 0.000 2.240 38 R HA 0.207 4.548 4.340 0.002 0.000 0.203 38 R C 1.156 177.543 176.300 0.145 0.000 1.011 38 R CA 0.693 56.847 56.100 0.091 0.000 1.007 38 R CB -0.267 30.073 30.300 0.067 0.000 0.911 38 R HN 0.379 nan 8.270 nan 0.000 0.468 39 K N 0.378 120.853 120.400 0.124 0.000 2.360 39 K HA 0.118 4.440 4.320 0.002 0.000 0.196 39 K C 0.481 177.193 176.600 0.186 0.000 1.049 39 K CA 0.452 56.827 56.287 0.148 0.000 1.049 39 K CB 1.062 33.618 32.500 0.093 0.000 0.881 39 K HN 0.257 nan 8.250 nan 0.000 0.542 40 T N -0.657 113.983 114.554 0.142 0.000 2.956 40 T HA 0.626 4.977 4.350 0.002 0.000 0.312 40 T C -0.423 174.293 174.700 0.027 0.000 1.151 40 T CA -0.929 61.242 62.100 0.119 0.000 1.024 40 T CB 1.912 70.836 68.868 0.095 0.000 1.140 40 T HN -0.001 nan 8.240 nan 0.000 0.473 41 I N -0.940 119.622 120.570 -0.013 0.000 3.074 41 I HA 0.909 5.080 4.170 0.002 0.000 0.310 41 I C -1.181 174.912 176.117 -0.039 0.000 1.153 41 I CA -1.137 60.093 61.300 -0.115 0.000 0.993 41 I CB 1.225 39.026 38.000 -0.333 0.000 1.237 41 I HN 0.913 nan 8.210 nan 0.000 0.443 42 c N 1.946 120.516 118.600 -0.049 0.000 3.259 42 c HA 0.992 5.563 4.570 0.002 0.000 0.328 42 c C 0.342 174.455 174.090 0.039 0.000 1.425 42 c CA 0.093 56.425 56.329 0.006 0.000 1.465 42 c CB 1.705 44.198 42.510 -0.027 0.000 1.890 42 c HN 1.153 nan 8.230 nan 0.000 0.450 43 A N -0.088 122.786 122.820 0.091 0.000 2.387 43 A HA 1.026 5.347 4.320 0.002 0.000 0.303 43 A C -0.301 177.354 177.584 0.118 0.000 1.145 43 A CA 0.196 52.331 52.037 0.162 0.000 0.801 43 A CB 1.371 20.507 19.000 0.228 0.000 1.342 43 A HN 1.651 nan 8.150 nan 0.000 0.440 44 G N -1.904 106.981 108.800 0.141 0.000 2.606 44 G HA2 0.755 4.717 3.960 0.002 0.000 0.300 44 G HA3 0.755 4.717 3.960 0.002 0.000 0.300 44 G C -1.217 173.757 174.900 0.124 0.000 1.360 44 G CA 0.172 45.346 45.100 0.122 0.000 0.783 44 G HN 1.895 nan 8.290 nan 0.000 0.484 45 A N -0.632 122.252 122.820 0.106 0.000 2.422 45 A HA 0.684 5.006 4.320 0.002 0.000 0.302 45 A C -1.304 176.338 177.584 0.098 0.000 1.041 45 A CA -0.591 51.483 52.037 0.062 0.000 0.708 45 A CB 1.834 20.731 19.000 -0.171 0.000 1.257 45 A HN 1.356 nan 8.150 nan 0.000 0.414 46 L N 4.095 125.387 121.223 0.115 0.000 2.342 46 L HA 0.398 4.739 4.340 0.002 0.000 0.285 46 L C 0.824 177.767 176.870 0.123 0.000 1.095 46 L CA 0.032 54.947 54.840 0.126 0.000 0.843 46 L CB 0.075 42.209 42.059 0.125 0.000 1.201 46 L HN 0.679 nan 8.230 nan 0.000 0.445 47 I N 2.036 122.695 120.570 0.148 0.000 3.883 47 I HA 0.652 4.823 4.170 0.002 0.000 0.326 47 I C 0.469 176.647 176.117 0.102 0.000 1.283 47 I CA 0.112 61.491 61.300 0.131 0.000 1.161 47 I CB -0.040 38.055 38.000 0.158 0.000 1.012 47 I HN 0.575 nan 8.210 nan 0.000 0.421 48 A N 0.655 123.565 122.820 0.151 0.000 2.586 48 A HA 0.399 4.720 4.320 0.002 0.000 0.291 48 A C 0.397 178.074 177.584 0.155 0.000 1.062 48 A CA -0.708 51.420 52.037 0.153 0.000 0.666 48 A CB 0.905 20.047 19.000 0.236 0.000 1.281 48 A HN 0.032 nan 8.150 nan 0.000 0.421 49 K N 0.233 120.704 120.400 0.118 0.000 2.074 49 K HA -0.174 4.147 4.320 0.002 0.000 0.209 49 K C 0.224 176.852 176.600 0.046 0.000 1.048 49 K CA 2.034 58.366 56.287 0.076 0.000 0.926 49 K CB -0.040 32.494 32.500 0.056 0.000 0.713 49 K HN 0.797 nan 8.250 nan 0.000 0.444 50 D N -1.765 118.658 120.400 0.039 0.000 2.670 50 D HA 0.044 4.685 4.640 0.002 0.000 0.255 50 D C -0.889 175.157 176.300 -0.423 0.000 1.286 50 D CA -0.326 53.577 54.000 -0.160 0.000 0.830 50 D CB -0.405 40.263 40.800 -0.220 0.000 1.065 50 D HN 0.056 nan 8.370 nan 0.000 0.486 51 W N 0.250 121.543 121.300 -0.011 0.000 3.042 51 W HA 0.478 5.139 4.660 0.002 0.000 0.337 51 W C -1.073 175.453 176.519 0.013 0.000 1.086 51 W CA -0.867 56.467 57.345 -0.017 0.000 1.236 51 W CB 2.123 31.545 29.460 -0.063 0.000 1.381 51 W HN -0.300 nan 8.180 nan 0.000 0.472 52 V N 4.956 125.013 119.914 0.238 0.000 2.540 52 V HA 0.424 4.545 4.120 0.002 0.000 0.302 52 V C -0.384 175.842 176.094 0.219 0.000 1.035 52 V CA -1.071 61.339 62.300 0.184 0.000 0.873 52 V CB 1.781 33.667 31.823 0.106 0.000 0.992 52 V HN 0.470 nan 8.190 nan 0.000 0.428 53 L N 4.233 125.583 121.223 0.212 0.000 2.282 53 L HA 0.697 5.039 4.340 0.002 0.000 0.288 53 L C 0.083 177.071 176.870 0.197 0.000 1.033 53 L CA 0.470 55.449 54.840 0.230 0.000 0.807 53 L CB 1.702 43.943 42.059 0.302 0.000 1.209 53 L HN 0.881 nan 8.230 nan 0.000 0.423 54 T N 2.815 117.466 114.554 0.162 0.000 2.618 54 T HA 0.688 5.039 4.350 0.002 0.000 0.286 54 T C -0.991 173.737 174.700 0.047 0.000 1.027 54 T CA -0.055 62.105 62.100 0.100 0.000 1.063 54 T CB 1.569 70.470 68.868 0.056 0.000 1.440 54 T HN 0.648 nan 8.240 nan 0.000 0.505 55 A N 0.338 123.127 122.820 -0.053 0.000 2.316 55 A HA 0.724 5.045 4.320 0.002 0.000 0.284 55 A C 1.404 178.850 177.584 -0.232 0.000 1.115 55 A CA 0.247 52.189 52.037 -0.158 0.000 0.812 55 A CB 0.305 19.123 19.000 -0.302 0.000 1.064 55 A HN 1.123 nan 8.150 nan 0.000 0.489 56 A N 0.911 123.547 122.820 -0.307 0.000 1.969 56 A HA -0.111 4.210 4.320 0.002 0.000 0.218 56 A C 1.712 179.111 177.584 -0.307 0.000 1.169 56 A CA 1.611 53.416 52.037 -0.387 0.000 0.635 56 A CB -0.901 17.598 19.000 -0.835 0.000 0.810 56 A HN 1.067 nan 8.150 nan 0.000 0.445 57 H N -2.071 116.852 119.070 -0.245 0.000 2.563 57 H HA 0.053 4.610 4.556 0.002 0.000 0.272 57 H C -0.158 175.177 175.328 0.013 0.000 1.005 57 H CA 0.606 56.639 56.048 -0.026 0.000 1.171 57 H CB -0.812 28.992 29.762 0.070 0.000 1.351 57 H HN 0.305 nan 8.280 nan 0.000 0.602 58 c N 3.211 121.599 118.600 -0.352 0.000 2.383 58 c HA 0.170 4.741 4.570 0.002 0.000 0.350 58 c C 0.288 174.343 174.090 -0.058 0.000 1.173 58 c CA -0.465 55.746 56.329 -0.196 0.000 1.645 58 c CB -1.980 40.400 42.510 -0.217 0.000 2.221 58 c HN 0.553 nan 8.230 nan 0.000 0.528 59 N N 2.756 121.458 118.700 0.004 0.000 2.497 59 N HA 0.440 5.182 4.740 0.002 0.000 0.271 59 N C -0.790 174.722 175.510 0.004 0.000 1.142 59 N CA -0.564 52.496 53.050 0.018 0.000 0.965 59 N CB 0.663 39.175 38.487 0.042 0.000 1.077 59 N HN 0.397 nan 8.380 nan 0.000 0.462 60 L N 2.184 123.406 121.223 -0.001 0.000 2.334 60 L HA 0.475 4.817 4.340 0.002 0.000 0.273 60 L C -0.019 176.847 176.870 -0.007 0.000 1.013 60 L CA -0.635 54.199 54.840 -0.009 0.000 0.816 60 L CB 1.535 43.586 42.059 -0.015 0.000 1.278 60 L HN 0.700 nan 8.230 nan 0.000 0.431 61 N N -0.648 118.045 118.700 -0.011 0.000 2.831 61 N HA 0.407 5.149 4.740 0.002 0.000 0.276 61 N C 0.197 175.697 175.510 -0.016 0.000 1.416 61 N CA -0.874 52.170 53.050 -0.010 0.000 0.799 61 N CB 0.681 39.166 38.487 -0.003 0.000 1.554 61 N HN 0.117 nan 8.380 nan 0.000 0.541 62 K N 0.189 120.580 120.400 -0.014 0.000 2.173 62 K HA -0.140 4.182 4.320 0.002 0.000 0.207 62 K C 1.157 177.744 176.600 -0.020 0.000 1.046 62 K CA 1.456 57.733 56.287 -0.017 0.000 0.929 62 K CB -0.277 32.215 32.500 -0.014 0.000 0.720 62 K HN 0.569 nan 8.250 nan 0.000 0.453 63 R N 0.338 120.827 120.500 -0.019 0.000 2.246 63 R HA 0.091 4.433 4.340 0.002 0.000 0.199 63 R C 0.603 176.884 176.300 -0.032 0.000 0.984 63 R CA -0.133 55.954 56.100 -0.023 0.000 1.015 63 R CB 0.172 30.462 30.300 -0.016 0.000 0.930 63 R HN -0.044 nan 8.270 nan 0.000 0.475 64 S N 1.681 117.362 115.700 -0.033 0.000 2.558 64 S HA -0.011 4.460 4.470 0.002 0.000 0.291 64 S C 0.031 174.599 174.600 -0.054 0.000 1.306 64 S CA 0.418 58.591 58.200 -0.044 0.000 1.056 64 S CB 0.606 63.784 63.200 -0.037 0.000 0.836 64 S HN 0.169 nan 8.310 nan 0.000 0.504 65 Q N 0.733 120.490 119.800 -0.073 0.000 2.397 65 Q HA 0.517 4.858 4.340 0.002 0.000 0.275 65 Q C -1.473 174.470 176.000 -0.095 0.000 1.090 65 Q CA -0.784 54.971 55.803 -0.080 0.000 0.809 65 Q CB 2.210 30.894 28.738 -0.090 0.000 1.362 65 Q HN 0.426 nan 8.270 nan 0.000 0.431 66 V N 3.536 123.400 119.914 -0.082 0.000 2.275 66 V HA 0.261 4.383 4.120 0.002 0.000 0.272 66 V C -0.391 175.650 176.094 -0.088 0.000 1.028 66 V CA -0.554 61.699 62.300 -0.080 0.000 0.810 66 V CB 0.559 32.352 31.823 -0.050 0.000 1.043 66 V HN 0.604 nan 8.190 nan 0.000 0.453 67 I N 6.213 126.701 120.570 -0.136 0.000 2.396 67 I HA 0.378 4.550 4.170 0.002 0.000 0.289 67 I C 0.031 176.094 176.117 -0.089 0.000 1.056 67 I CA 0.110 61.327 61.300 -0.139 0.000 1.365 67 I CB 0.806 38.665 38.000 -0.236 0.000 1.407 67 I HN 0.359 nan 8.210 nan 0.000 0.509 68 L N 4.073 125.279 121.223 -0.029 0.000 2.333 68 L HA 0.638 4.980 4.340 0.002 0.000 0.269 68 L C 1.072 177.985 176.870 0.072 0.000 1.010 68 L CA -0.879 53.979 54.840 0.031 0.000 0.818 68 L CB 1.663 43.745 42.059 0.039 0.000 1.306 68 L HN 0.837 nan 8.230 nan 0.000 0.430 69 G N 1.210 110.093 108.800 0.138 0.000 2.225 69 G HA2 -0.180 3.781 3.960 0.002 0.000 0.267 69 G HA3 -0.180 3.781 3.960 0.002 0.000 0.267 69 G C 0.126 175.197 174.900 0.286 0.000 1.024 69 G CA 0.339 45.577 45.100 0.229 0.000 0.784 69 G HN 0.946 nan 8.290 nan 0.000 0.507 70 A N -1.459 121.486 122.820 0.208 0.000 2.294 70 A HA 0.874 5.195 4.320 0.002 0.000 0.330 70 A C 0.464 178.215 177.584 0.279 0.000 1.133 70 A CA 0.648 52.793 52.037 0.179 0.000 0.836 70 A CB 1.217 20.201 19.000 -0.026 0.000 1.190 70 A HN 1.157 nan 8.150 nan 0.000 0.492 71 H N -0.140 118.994 119.070 0.106 0.000 2.627 71 H HA 0.283 4.841 4.556 0.002 0.000 0.211 71 H C 0.410 175.923 175.328 0.307 0.000 0.873 71 H CA 1.011 57.120 56.048 0.102 0.000 0.969 71 H CB 0.294 29.883 29.762 -0.288 0.000 1.328 71 H HN 0.633 nan 8.280 nan 0.000 0.423 72 S N 0.044 115.777 115.700 0.054 0.000 2.475 72 S HA 0.366 4.837 4.470 0.002 0.000 0.298 72 S C 1.269 175.832 174.600 -0.061 0.000 1.119 72 S CA -0.644 57.558 58.200 0.004 0.000 1.085 72 S CB 0.524 63.748 63.200 0.040 0.000 1.028 72 S HN 0.371 nan 8.310 nan 0.000 0.489 73 I N 3.251 123.746 120.570 -0.126 0.000 2.163 73 I HA -0.116 4.055 4.170 0.002 0.000 0.240 73 I C 2.700 178.741 176.117 -0.127 0.000 1.081 73 I CA 1.620 62.749 61.300 -0.284 0.000 1.353 73 I CB -0.678 37.065 38.000 -0.429 0.000 1.054 73 I HN 0.854 nan 8.210 nan 0.000 0.407 74 T N -0.814 113.735 114.554 -0.008 0.000 2.684 74 T HA -0.009 4.343 4.350 0.002 0.000 0.253 74 T C 1.250 175.960 174.700 0.018 0.000 1.057 74 T CA -0.041 62.077 62.100 0.030 0.000 1.162 74 T CB -0.496 68.425 68.868 0.087 0.000 0.868 74 T HN 0.085 nan 8.240 nan 0.000 0.409 75 R N 2.365 122.886 120.500 0.034 0.000 2.587 75 R HA 0.112 4.453 4.340 0.002 0.000 0.268 75 R C 0.136 176.451 176.300 0.026 0.000 0.978 75 R CA 0.035 56.157 56.100 0.036 0.000 1.097 75 R CB 0.110 30.443 30.300 0.056 0.000 0.917 75 R HN 0.555 nan 8.270 nan 0.000 0.414 76 E N 2.325 122.537 120.200 0.021 0.000 2.360 76 E HA -0.010 4.342 4.350 0.002 0.000 0.269 76 E C -0.939 175.675 176.600 0.022 0.000 1.022 76 E CA 0.354 56.761 56.400 0.012 0.000 0.887 76 E CB 0.654 30.357 29.700 0.005 0.000 0.990 76 E HN 0.352 nan 8.360 nan 0.000 0.426 77 E N 5.213 125.423 120.200 0.016 0.000 2.278 77 E HA 0.175 4.526 4.350 0.002 0.000 0.272 77 E C -2.011 174.574 176.600 -0.025 0.000 0.890 77 E CA -1.829 54.584 56.400 0.022 0.000 0.770 77 E CB 1.773 31.533 29.700 0.099 0.000 1.212 77 E HN 0.470 nan 8.360 nan 0.000 0.415 78 P HA -0.106 nan 4.420 nan 0.000 0.237 78 P C 0.936 178.142 177.300 -0.157 0.000 1.178 78 P CA 0.936 63.974 63.100 -0.103 0.000 0.766 78 P CB 0.119 31.749 31.700 -0.117 0.000 0.876 79 T N -4.360 110.077 114.554 -0.196 0.000 3.069 79 T HA 0.188 4.540 4.350 0.002 0.000 0.252 79 T C 0.728 175.396 174.700 -0.053 0.000 1.053 79 T CA -0.253 61.696 62.100 -0.252 0.000 0.964 79 T CB -0.267 68.243 68.868 -0.597 0.000 1.005 79 T HN -0.033 nan 8.240 nan 0.000 0.532 80 K N 2.264 122.654 120.400 -0.017 0.000 2.316 80 K HA 0.252 4.573 4.320 0.002 0.000 0.289 80 K C -0.320 176.273 176.600 -0.012 0.000 1.070 80 K CA -0.039 56.252 56.287 0.006 0.000 0.928 80 K CB 0.613 33.111 32.500 -0.003 0.000 1.039 80 K HN 0.401 nan 8.250 nan 0.000 0.480 81 Q N 3.797 123.595 119.800 -0.002 0.000 2.466 81 Q HA 0.265 4.606 4.340 0.002 0.000 0.242 81 Q C -0.526 175.461 176.000 -0.022 0.000 1.046 81 Q CA -0.313 55.485 55.803 -0.008 0.000 0.841 81 Q CB 0.853 29.595 28.738 0.008 0.000 1.193 81 Q HN 0.488 nan 8.270 nan 0.000 0.508 82 I N 3.483 124.033 120.570 -0.034 0.000 2.517 82 I HA 0.106 4.277 4.170 0.002 0.000 0.285 82 I C 0.034 176.126 176.117 -0.042 0.000 1.106 82 I CA 0.249 61.521 61.300 -0.047 0.000 1.402 82 I CB 0.261 38.230 38.000 -0.051 0.000 1.399 82 I HN 0.386 nan 8.210 nan 0.000 0.535 83 M N 7.045 126.616 119.600 -0.047 0.000 2.724 83 M HA 0.595 5.076 4.480 0.002 0.000 0.310 83 M C -0.605 175.664 176.300 -0.051 0.000 1.217 83 M CA -0.773 54.500 55.300 -0.046 0.000 0.894 83 M CB 1.831 34.405 32.600 -0.043 0.000 1.719 83 M HN 0.351 nan 8.290 nan 0.000 0.479 84 L N 0.663 121.855 121.223 -0.052 0.000 2.346 84 L HA 0.612 4.953 4.340 0.002 0.000 0.274 84 L C -0.302 176.533 176.870 -0.059 0.000 1.007 84 L CA -1.124 53.685 54.840 -0.051 0.000 0.818 84 L CB 2.164 44.196 42.059 -0.045 0.000 1.284 84 L HN 0.455 nan 8.230 nan 0.000 0.424 85 V N 3.587 123.468 119.914 -0.054 0.000 2.455 85 V HA 0.080 4.202 4.120 0.002 0.000 0.273 85 V C 1.043 177.101 176.094 -0.060 0.000 1.045 85 V CA 0.169 62.434 62.300 -0.058 0.000 0.976 85 V CB 1.120 32.919 31.823 -0.041 0.000 0.993 85 V HN 0.890 nan 8.190 nan 0.000 0.475 86 K N 5.428 125.782 120.400 -0.076 0.000 2.076 86 K HA 0.101 4.422 4.320 0.002 0.000 0.204 86 K C 0.679 177.246 176.600 -0.055 0.000 1.051 86 K CA 0.939 57.187 56.287 -0.064 0.000 0.949 86 K CB 0.171 32.624 32.500 -0.079 0.000 0.726 86 K HN 0.715 nan 8.250 nan 0.000 0.443 87 K N 0.401 120.769 120.400 -0.052 0.000 2.578 87 K HA 0.133 4.454 4.320 0.002 0.000 0.269 87 K C -1.836 174.684 176.600 -0.134 0.000 0.941 87 K CA -0.566 55.648 56.287 -0.121 0.000 0.847 87 K CB 1.844 34.251 32.500 -0.155 0.000 1.397 87 K HN -0.044 nan 8.250 nan 0.000 0.422 88 E N 2.545 122.594 120.200 -0.251 0.000 2.179 88 E HA 0.312 4.664 4.350 0.002 0.000 0.275 88 E C -1.165 175.257 176.600 -0.297 0.000 0.945 88 E CA -0.617 55.717 56.400 -0.111 0.000 0.792 88 E CB 1.204 30.883 29.700 -0.035 0.000 1.125 88 E HN 0.289 nan 8.360 nan 0.000 0.397 89 F N 3.666 123.749 119.950 0.222 0.000 2.449 89 F HA 0.247 4.775 4.527 0.002 0.000 0.344 89 F C -2.055 174.027 175.800 0.469 0.000 1.180 89 F CA -2.096 56.098 58.000 0.323 0.000 1.209 89 F CB 0.964 40.159 39.000 0.326 0.000 1.440 89 F HN 0.181 nan 8.300 nan 0.000 0.526 90 P HA -0.074 nan 4.420 nan 0.000 0.274 90 P C -0.638 176.839 177.300 0.296 0.000 1.231 90 P CA -0.208 63.089 63.100 0.329 0.000 0.790 90 P CB 0.966 32.765 31.700 0.165 0.000 0.951 91 Y N 5.228 125.416 120.300 -0.186 0.000 2.677 91 Y HA 0.004 4.556 4.550 0.003 0.000 0.335 91 Y C -0.854 174.863 175.900 -0.305 0.000 1.162 91 Y CA -1.595 56.043 58.100 -0.770 0.000 1.483 91 Y CB -0.249 37.768 38.460 -0.738 0.000 1.209 91 Y HN 0.346 nan 8.280 nan 0.000 0.528 92 P HA -0.197 nan 4.420 nan 0.000 0.218 92 P C 0.544 177.615 177.300 -0.382 0.000 1.146 92 P CA 1.519 64.401 63.100 -0.363 0.000 0.813 92 P CB 0.083 31.602 31.700 -0.302 0.000 0.778 93 C N -1.480 117.402 119.300 -0.695 0.000 2.563 93 C HA 0.257 4.719 4.460 0.002 0.000 0.307 93 C C 0.897 175.892 174.990 0.008 0.000 1.371 93 C CA -0.954 57.871 59.018 -0.322 0.000 1.772 93 C CB -2.569 24.978 27.740 -0.322 0.000 2.283 93 C HN 0.241 nan 8.230 nan 0.000 0.570 94 Y N 1.800 122.085 120.300 -0.024 0.000 2.511 94 Y HA 0.204 4.755 4.550 0.002 0.000 0.332 94 Y C 0.287 176.205 175.900 0.030 0.000 1.177 94 Y CA 0.534 58.691 58.100 0.095 0.000 1.422 94 Y CB 0.344 38.852 38.460 0.080 0.000 1.271 94 Y HN 0.269 nan 8.280 nan 0.000 0.550 95 D N 8.853 128.973 120.400 -0.466 0.000 2.464 95 D HA 0.200 4.842 4.640 0.002 0.000 0.243 95 D C -2.042 173.777 176.300 -0.802 0.000 1.104 95 D CA -2.276 51.402 54.000 -0.538 0.000 0.883 95 D CB 1.670 42.348 40.800 -0.204 0.000 1.050 95 D HN 0.420 nan 8.370 nan 0.000 0.524 96 P HA -0.070 nan 4.420 nan 0.000 0.231 96 P C 0.859 177.998 177.300 -0.268 0.000 1.158 96 P CA 0.410 63.178 63.100 -0.554 0.000 0.763 96 P CB 0.433 31.940 31.700 -0.321 0.000 0.805 97 A N 0.377 123.045 122.820 -0.254 0.000 1.943 97 A HA 0.001 4.322 4.320 0.002 0.000 0.213 97 A C 1.984 179.457 177.584 -0.186 0.000 1.181 97 A CA 1.771 53.701 52.037 -0.177 0.000 0.653 97 A CB -1.112 17.805 19.000 -0.138 0.000 0.833 97 A HN 0.333 nan 8.150 nan 0.000 0.451 98 T N -5.187 109.256 114.554 -0.185 0.000 3.129 98 T HA 0.246 4.597 4.350 0.002 0.000 0.267 98 T C 0.685 175.278 174.700 -0.177 0.000 1.018 98 T CA -0.025 61.971 62.100 -0.173 0.000 0.903 98 T CB 0.089 68.900 68.868 -0.094 0.000 1.067 98 T HN 0.294 nan 8.240 nan 0.000 0.549 99 R N 0.465 120.870 120.500 -0.159 0.000 3.989 99 R HA -0.166 4.175 4.340 0.002 0.000 0.335 99 R C 0.129 176.553 176.300 0.206 0.000 1.223 99 R CA 1.012 57.133 56.100 0.036 0.000 0.962 99 R CB -2.061 28.090 30.300 -0.249 0.000 1.393 99 R HN 0.811 nan 8.270 nan 0.000 0.554 100 E N 0.224 120.493 120.200 0.115 0.000 2.398 100 E HA 0.213 4.564 4.350 0.002 0.000 0.263 100 E C 1.154 177.922 176.600 0.280 0.000 1.046 100 E CA 0.987 57.483 56.400 0.160 0.000 0.908 100 E CB 0.218 29.973 29.700 0.092 0.000 0.963 100 E HN 0.327 nan 8.360 nan 0.000 0.431 101 G N 3.786 112.704 108.800 0.197 0.000 2.269 101 G HA2 -0.309 3.652 3.960 0.002 0.000 0.277 101 G HA3 -0.309 3.652 3.960 0.002 0.000 0.277 101 G C 0.029 174.981 174.900 0.087 0.000 1.008 101 G CA 0.641 45.791 45.100 0.084 0.000 0.774 101 G HN 0.709 nan 8.290 nan 0.000 0.511 102 D N 0.363 120.834 120.400 0.118 0.000 2.380 102 D HA 0.369 5.010 4.640 0.002 0.000 0.270 102 D C 0.561 176.726 176.300 -0.225 0.000 1.363 102 D CA 0.518 54.433 54.000 -0.142 0.000 1.057 102 D CB -0.471 40.404 40.800 0.126 0.000 1.096 102 D HN 0.443 nan 8.370 nan 0.000 0.524 103 L N 2.604 123.653 121.223 -0.290 0.000 2.545 103 L HA 0.438 4.780 4.340 0.002 0.000 0.258 103 L C -0.409 176.482 176.870 0.034 0.000 0.942 103 L CA -0.886 53.880 54.840 -0.125 0.000 0.855 103 L CB 2.364 44.309 42.059 -0.190 0.000 1.374 103 L HN 0.029 nan 8.230 nan 0.000 0.411 104 K N 2.620 123.124 120.400 0.172 0.000 2.581 104 K HA 0.480 4.802 4.320 0.002 0.000 0.249 104 K C -2.036 174.769 176.600 0.341 0.000 0.966 104 K CA -0.700 55.757 56.287 0.284 0.000 0.811 104 K CB 2.153 34.721 32.500 0.114 0.000 1.223 104 K HN 0.404 nan 8.250 nan 0.000 0.438 105 L N 6.068 127.574 121.223 0.471 0.000 2.255 105 L HA 0.405 4.746 4.340 0.002 0.000 0.289 105 L C -1.042 176.126 176.870 0.498 0.000 1.046 105 L CA -0.311 54.761 54.840 0.387 0.000 0.816 105 L CB 0.826 42.974 42.059 0.149 0.000 1.197 105 L HN 0.564 nan 8.230 nan 0.000 0.427 106 L N 4.617 126.050 121.223 0.348 0.000 2.276 106 L HA 0.450 4.791 4.340 0.002 0.000 0.286 106 L C 0.097 176.975 176.870 0.013 0.000 1.061 106 L CA -0.358 54.611 54.840 0.216 0.000 0.807 106 L CB 1.112 43.233 42.059 0.103 0.000 1.177 106 L HN 0.604 nan 8.230 nan 0.000 0.429 107 Q N 3.613 123.340 119.800 -0.121 0.000 2.257 107 Q HA 0.557 4.898 4.340 0.002 0.000 0.255 107 Q C -1.352 174.440 176.000 -0.346 0.000 0.920 107 Q CA -0.569 54.859 55.803 -0.625 0.000 0.927 107 Q CB 1.389 29.850 28.738 -0.461 0.000 1.229 107 Q HN 0.583 nan 8.270 nan 0.000 0.433 108 L N 3.333 124.314 121.223 -0.403 0.000 2.309 108 L HA 0.323 4.664 4.340 0.002 0.000 0.282 108 L C 1.516 178.275 176.870 -0.184 0.000 1.036 108 L CA -0.492 54.216 54.840 -0.220 0.000 0.806 108 L CB 1.567 43.523 42.059 -0.171 0.000 1.220 108 L HN 0.934 nan 8.230 nan 0.000 0.429 109 T N -1.314 113.171 114.554 -0.116 0.000 2.708 109 T HA -0.141 4.210 4.350 0.002 0.000 0.266 109 T C 0.686 175.342 174.700 -0.075 0.000 1.037 109 T CA 0.726 62.775 62.100 -0.084 0.000 1.146 109 T CB 0.016 68.849 68.868 -0.058 0.000 0.865 109 T HN 0.477 nan 8.240 nan 0.000 0.435 110 E N 1.017 121.176 120.200 -0.067 0.000 2.248 110 E HA 0.417 4.769 4.350 0.002 0.000 0.272 110 E C -1.039 175.527 176.600 -0.056 0.000 1.008 110 E CA -0.699 55.671 56.400 -0.051 0.000 0.856 110 E CB 1.057 30.735 29.700 -0.037 0.000 1.120 110 E HN 0.281 nan 8.360 nan 0.000 0.397 111 K N 2.100 122.477 120.400 -0.038 0.000 2.262 111 K HA 0.495 4.816 4.320 0.002 0.000 0.282 111 K C -0.505 176.089 176.600 -0.010 0.000 1.066 111 K CA -0.586 55.685 56.287 -0.027 0.000 0.901 111 K CB 1.267 33.760 32.500 -0.012 0.000 1.089 111 K HN 0.610 nan 8.250 nan 0.000 0.476 112 A N 3.642 126.460 122.820 -0.004 0.000 2.555 112 A HA -0.046 4.275 4.320 0.002 0.000 0.233 112 A C -0.233 177.364 177.584 0.023 0.000 1.060 112 A CA 0.316 52.360 52.037 0.012 0.000 0.759 112 A CB 0.057 19.073 19.000 0.025 0.000 0.995 112 A HN 0.688 nan 8.150 nan 0.000 0.506 113 K N 2.589 123.005 120.400 0.027 0.000 2.206 113 K HA 0.228 4.549 4.320 0.002 0.000 0.268 113 K C -0.498 176.130 176.600 0.048 0.000 1.111 113 K CA -0.315 55.991 56.287 0.032 0.000 0.955 113 K CB 0.332 32.849 32.500 0.027 0.000 1.406 113 K HN 0.504 nan 8.250 nan 0.000 0.427 114 I N 4.604 125.202 120.570 0.047 0.000 2.752 114 I HA -0.140 4.031 4.170 0.002 0.000 0.286 114 I C 0.720 176.869 176.117 0.053 0.000 1.180 114 I CA 0.637 61.970 61.300 0.055 0.000 1.404 114 I CB -1.249 36.782 38.000 0.050 0.000 1.389 114 I HN 0.750 nan 8.210 nan 0.000 0.549 115 N N 6.963 125.702 118.700 0.064 0.000 3.600 115 N HA 0.213 4.954 4.740 0.002 0.000 0.351 115 N C 0.475 175.979 175.510 -0.011 0.000 1.614 115 N CA -0.580 52.505 53.050 0.058 0.000 0.664 115 N CB 0.813 39.382 38.487 0.137 0.000 2.485 115 N HN 0.274 nan 8.380 nan 0.000 0.629 116 K N -0.932 119.394 120.400 -0.123 0.000 2.356 116 K HA 0.114 4.435 4.320 0.002 0.000 0.195 116 K C 0.059 176.308 176.600 -0.586 0.000 1.037 116 K CA 0.522 56.552 56.287 -0.429 0.000 1.014 116 K CB -0.014 32.085 32.500 -0.667 0.000 0.815 116 K HN 0.564 nan 8.250 nan 0.000 0.507 117 Y N -0.599 119.705 120.300 0.006 0.000 2.481 117 Y HA 0.254 4.805 4.550 0.002 0.000 0.247 117 Y C 0.098 176.037 175.900 0.064 0.000 1.151 117 Y CA -0.534 57.586 58.100 0.033 0.000 1.238 117 Y CB 1.058 39.492 38.460 -0.043 0.000 1.179 117 Y HN -0.323 nan 8.280 nan 0.000 0.524 118 V N 1.624 121.638 119.914 0.166 0.000 2.445 118 V HA 0.406 4.528 4.120 0.002 0.000 0.283 118 V C -0.226 175.930 176.094 0.103 0.000 1.014 118 V CA -0.643 61.737 62.300 0.133 0.000 0.852 118 V CB 1.245 33.142 31.823 0.123 0.000 1.021 118 V HN 0.310 nan 8.190 nan 0.000 0.435 119 T N 2.437 117.062 114.554 0.117 0.000 2.926 119 T HA 0.756 5.108 4.350 0.002 0.000 0.289 119 T C -0.591 174.203 174.700 0.158 0.000 1.054 119 T CA -0.883 61.292 62.100 0.125 0.000 1.015 119 T CB 2.211 71.155 68.868 0.126 0.000 1.167 119 T HN 0.146 nan 8.240 nan 0.000 0.526 120 I N 2.032 122.696 120.570 0.157 0.000 2.331 120 I HA 0.360 4.532 4.170 0.002 0.000 0.292 120 I C -0.335 175.903 176.117 0.201 0.000 0.998 120 I CA -1.101 60.298 61.300 0.164 0.000 1.267 120 I CB 1.022 39.103 38.000 0.135 0.000 1.386 120 I HN 0.611 nan 8.210 nan 0.000 0.476 121 L N 7.973 129.266 121.223 0.116 0.000 2.278 121 L HA 0.340 4.682 4.340 0.002 0.000 0.287 121 L C -0.097 176.882 176.870 0.181 0.000 1.072 121 L CA -0.011 54.820 54.840 -0.015 0.000 0.819 121 L CB 0.050 41.905 42.059 -0.341 0.000 1.176 121 L HN 0.362 nan 8.230 nan 0.000 0.435 122 H N 4.619 123.676 119.070 -0.022 0.000 2.732 122 H HA 0.319 4.876 4.556 0.003 0.000 0.351 122 H C -0.151 175.256 175.328 0.132 0.000 1.090 122 H CA -0.289 55.783 56.048 0.039 0.000 1.431 122 H CB 0.434 30.201 29.762 0.008 0.000 1.447 122 H HN 0.576 nan 8.280 nan 0.000 0.582 123 L N 4.030 125.373 121.223 0.201 0.000 2.439 123 L HA 0.282 4.624 4.340 0.002 0.000 0.261 123 L C -1.730 175.183 176.870 0.072 0.000 1.153 123 L CA -2.011 52.910 54.840 0.135 0.000 0.808 123 L CB 0.093 42.166 42.059 0.023 0.000 1.126 123 L HN 0.470 nan 8.230 nan 0.000 0.460 124 P HA 0.070 nan 4.420 nan 0.000 0.268 124 P C -0.151 177.145 177.300 -0.008 0.000 1.204 124 P CA -0.117 62.977 63.100 -0.009 0.000 0.768 124 P CB 0.527 32.192 31.700 -0.059 0.000 0.842 125 K N 1.742 122.144 120.400 0.003 0.000 2.147 125 K HA -0.079 4.242 4.320 0.002 0.000 0.205 125 K C 0.334 176.926 176.600 -0.013 0.000 1.049 125 K CA 1.383 57.669 56.287 -0.002 0.000 0.936 125 K CB -0.037 32.465 32.500 0.004 0.000 0.722 125 K HN 0.483 nan 8.250 nan 0.000 0.446 126 K N -0.688 119.702 120.400 -0.017 0.000 2.469 126 K HA 0.230 4.551 4.320 0.002 0.000 0.254 126 K C -0.319 176.263 176.600 -0.030 0.000 0.939 126 K CA -0.632 55.642 56.287 -0.022 0.000 0.812 126 K CB 2.073 34.563 32.500 -0.018 0.000 1.301 126 K HN -0.009 nan 8.250 nan 0.000 0.433 127 G N 2.205 110.986 108.800 -0.032 0.000 3.353 127 G HA2 -0.016 3.945 3.960 0.002 0.000 0.247 127 G HA3 -0.016 3.945 3.960 0.002 0.000 0.247 127 G C -0.103 174.773 174.900 -0.040 0.000 1.025 127 G CA -0.108 44.967 45.100 -0.041 0.000 1.863 127 G HN 0.476 nan 8.290 nan 0.000 0.635 128 D N 0.142 120.521 120.400 -0.035 0.000 2.273 128 D HA 0.146 4.788 4.640 0.002 0.000 0.247 128 D C -0.208 176.074 176.300 -0.032 0.000 1.313 128 D CA 0.386 54.368 54.000 -0.030 0.000 0.974 128 D CB 0.792 41.577 40.800 -0.025 0.000 1.157 128 D HN 0.272 nan 8.370 nan 0.000 0.533 129 D N -0.689 119.695 120.400 -0.026 0.000 2.649 129 D HA 0.238 4.879 4.640 0.002 0.000 0.249 129 D C -1.096 175.190 176.300 -0.023 0.000 1.112 129 D CA -0.666 53.319 54.000 -0.024 0.000 0.850 129 D CB 1.476 42.263 40.800 -0.021 0.000 1.399 129 D HN -0.086 nan 8.370 nan 0.000 0.503 130 V N 3.651 123.549 119.914 -0.026 0.000 2.485 130 V HA 0.095 4.217 4.120 0.002 0.000 0.287 130 V C 0.899 176.978 176.094 -0.025 0.000 1.022 130 V CA -0.238 62.045 62.300 -0.029 0.000 1.067 130 V CB 0.216 32.014 31.823 -0.041 0.000 0.967 130 V HN 0.471 nan 8.190 nan 0.000 0.479 131 K N 6.595 126.981 120.400 -0.022 0.000 2.350 131 K HA 0.279 4.600 4.320 0.002 0.000 0.279 131 K C -2.430 174.159 176.600 -0.019 0.000 1.027 131 K CA -1.492 54.784 56.287 -0.018 0.000 0.969 131 K CB 0.637 33.127 32.500 -0.015 0.000 0.954 131 K HN 0.395 nan 8.250 nan 0.000 0.474 132 P HA -0.047 nan 4.420 nan 0.000 0.266 132 P C 0.283 177.574 177.300 -0.015 0.000 1.193 132 P CA 1.084 64.175 63.100 -0.016 0.000 0.770 132 P CB 0.612 32.306 31.700 -0.010 0.000 0.836 133 G N 1.120 109.910 108.800 -0.017 0.000 2.268 133 G HA2 -0.245 3.717 3.960 0.002 0.000 0.240 133 G HA3 -0.245 3.717 3.960 0.002 0.000 0.240 133 G C 0.400 175.289 174.900 -0.020 0.000 1.010 133 G CA 0.240 45.331 45.100 -0.015 0.000 0.618 133 G HN 0.633 nan 8.290 nan 0.000 0.516 134 T N 2.798 117.338 114.554 -0.024 0.000 2.946 134 T HA 0.415 4.766 4.350 0.002 0.000 0.311 134 T C 0.877 175.556 174.700 -0.035 0.000 1.063 134 T CA 0.510 62.593 62.100 -0.029 0.000 1.139 134 T CB 0.565 69.413 68.868 -0.033 0.000 0.994 134 T HN 0.313 nan 8.240 nan 0.000 0.547 135 M N 3.100 122.681 119.600 -0.031 0.000 2.146 135 M HA 0.338 4.820 4.480 0.002 0.000 0.357 135 M C -0.437 175.837 176.300 -0.043 0.000 1.261 135 M CA -0.378 54.902 55.300 -0.033 0.000 1.106 135 M CB 0.299 32.885 32.600 -0.024 0.000 1.612 135 M HN 0.647 nan 8.290 nan 0.000 0.470 136 c N 1.670 120.236 118.600 -0.056 0.000 3.154 136 c HA 0.761 5.333 4.570 0.002 0.000 0.312 136 c C -0.651 173.402 174.090 -0.061 0.000 1.349 136 c CA -0.912 55.375 56.329 -0.071 0.000 1.518 136 c CB 2.400 44.835 42.510 -0.125 0.000 1.934 136 c HN 0.809 nan 8.230 nan 0.000 0.462 137 Q N 0.205 119.972 119.800 -0.054 0.000 2.456 137 Q HA 0.861 5.203 4.340 0.002 0.000 0.283 137 Q C -1.874 174.115 176.000 -0.018 0.000 1.084 137 Q CA -0.606 55.180 55.803 -0.029 0.000 0.801 137 Q CB 1.776 30.509 28.738 -0.007 0.000 1.434 137 Q HN 0.545 nan 8.270 nan 0.000 0.419 138 V N -0.284 119.635 119.914 0.007 0.000 2.668 138 V HA 0.795 4.916 4.120 0.002 0.000 0.304 138 V C -0.851 175.250 176.094 0.011 0.000 1.071 138 V CA -0.693 61.635 62.300 0.046 0.000 0.894 138 V CB 1.474 33.368 31.823 0.118 0.000 1.008 138 V HN 1.002 nan 8.190 nan 0.000 0.425 139 A N 2.748 125.559 122.820 -0.016 0.000 2.320 139 A HA 1.073 5.395 4.320 0.002 0.000 0.334 139 A C 0.218 177.694 177.584 -0.180 0.000 1.147 139 A CA -0.008 51.948 52.037 -0.134 0.000 0.820 139 A CB 1.806 20.687 19.000 -0.200 0.000 1.218 139 A HN 1.824 nan 8.150 nan 0.000 0.482 140 G N -0.775 107.822 108.800 -0.339 0.000 2.368 140 G HA2 0.405 4.366 3.960 0.002 0.000 0.293 140 G HA3 0.405 4.366 3.960 0.002 0.000 0.293 140 G C -0.631 174.053 174.900 -0.359 0.000 1.467 140 G CA -0.620 44.305 45.100 -0.292 0.000 0.804 140 G HN 0.707 nan 8.290 nan 0.000 0.535 141 W N 1.208 122.488 121.300 -0.034 0.000 3.223 141 W HA 0.338 5.000 4.660 0.004 0.000 0.389 141 W C 1.215 177.764 176.519 0.050 0.000 1.118 141 W CA -0.158 57.164 57.345 -0.039 0.000 1.902 141 W CB 0.732 30.095 29.460 -0.162 0.000 1.094 141 W HN 0.811 nan 8.180 nan 0.000 0.666 142 G N 1.833 110.770 108.800 0.230 0.000 2.647 142 G HA2 0.150 4.112 3.960 0.002 0.000 0.271 142 G HA3 0.150 4.112 3.960 0.002 0.000 0.271 142 G C 0.236 175.283 174.900 0.244 0.000 1.300 142 G CA -0.531 44.709 45.100 0.233 0.000 0.997 142 G HN 0.202 nan 8.290 nan 0.000 0.533 143 R N -1.580 119.053 120.500 0.222 0.000 2.679 143 R HA 0.526 4.867 4.340 0.002 0.000 0.269 143 R C 0.633 177.011 176.300 0.130 0.000 1.076 143 R CA 0.204 56.411 56.100 0.178 0.000 1.160 143 R CB 0.248 30.634 30.300 0.145 0.000 1.054 143 R HN 0.618 nan 8.270 nan 0.000 0.507 144 T N -3.102 111.521 114.554 0.116 0.000 2.797 144 T HA 0.182 4.533 4.350 0.002 0.000 0.267 144 T C 0.905 175.695 174.700 0.150 0.000 0.986 144 T CA -0.212 61.956 62.100 0.113 0.000 0.999 144 T CB 0.596 69.524 68.868 0.100 0.000 1.508 144 T HN 0.778 nan 8.240 nan 0.000 0.595 145 H N 1.102 120.191 119.070 0.031 0.000 2.276 145 H HA 0.059 4.616 4.556 0.001 0.000 0.307 145 H C 0.578 175.917 175.328 0.018 0.000 1.061 145 H CA 1.178 57.241 56.048 0.024 0.000 1.336 145 H CB -0.088 29.686 29.762 0.021 0.000 1.396 145 H HN 0.704 nan 8.280 nan 0.000 0.503 146 N N 0.807 119.515 118.700 0.014 0.000 3.322 146 N HA 0.165 4.907 4.740 0.002 0.000 0.290 146 N C -1.655 173.844 175.510 -0.018 0.000 1.297 146 N CA -0.258 52.744 53.050 -0.079 0.000 1.167 146 N CB 1.199 39.599 38.487 -0.144 0.000 1.434 146 N HN -0.012 nan 8.380 nan 0.000 0.526 147 S N -0.789 114.916 115.700 0.009 0.000 2.563 147 S HA 0.577 5.049 4.470 0.002 0.000 0.279 147 S C 0.517 175.112 174.600 -0.009 0.000 1.155 147 S CA -0.646 57.553 58.200 -0.002 0.000 0.928 147 S CB 1.387 64.597 63.200 0.017 0.000 1.107 147 S HN 0.450 nan 8.310 nan 0.000 0.462 148 A N 2.711 125.504 122.820 -0.044 0.000 1.825 148 A HA 0.201 4.523 4.320 0.002 0.000 0.214 148 A C 1.273 178.798 177.584 -0.099 0.000 1.206 148 A CA 1.170 53.170 52.037 -0.061 0.000 0.609 148 A CB -0.663 18.290 19.000 -0.079 0.000 0.851 148 A HN 0.655 nan 8.150 nan 0.000 0.445 152 S N 0.908 116.930 115.700 0.537 0.000 2.565 152 S HA 0.006 4.477 4.470 0.002 0.000 0.276 152 S C 0.670 175.586 174.600 0.527 0.000 1.326 152 S CA 0.266 58.699 58.200 0.388 0.000 1.045 152 S CB 0.909 64.233 63.200 0.206 0.000 0.918 152 S HN 0.490 nan 8.310 nan 0.000 0.505 153 D N 2.484 123.122 120.400 0.397 0.000 2.277 153 D HA -0.038 4.603 4.640 0.002 0.000 0.208 153 D C 0.525 176.970 176.300 0.241 0.000 0.962 153 D CA 0.784 54.997 54.000 0.355 0.000 0.865 153 D CB 0.246 41.204 40.800 0.263 0.000 0.939 153 D HN 0.691 nan 8.370 nan 0.000 0.510 154 T N -1.634 112.988 114.554 0.113 0.000 2.942 154 T HA 0.430 4.781 4.350 0.002 0.000 0.289 154 T C 0.181 174.660 174.700 -0.368 0.000 1.044 154 T CA -0.942 61.033 62.100 -0.207 0.000 1.023 154 T CB 2.124 70.755 68.868 -0.394 0.000 1.123 154 T HN -0.017 nan 8.240 nan 0.000 0.512 155 L N 1.879 122.686 121.223 -0.694 0.000 2.499 155 L HA 0.351 4.693 4.340 0.002 0.000 0.273 155 L C 0.298 176.914 176.870 -0.423 0.000 1.195 155 L CA -0.047 54.261 54.840 -0.886 0.000 0.882 155 L CB 0.235 41.943 42.059 -0.586 0.000 1.133 155 L HN 0.709 nan 8.230 nan 0.000 0.483 156 R N 3.796 124.038 120.500 -0.429 0.000 2.837 156 R HA 0.587 4.928 4.340 0.002 0.000 0.271 156 R C -1.368 174.820 176.300 -0.186 0.000 0.993 156 R CA -0.867 55.109 56.100 -0.206 0.000 0.931 156 R CB 2.495 32.722 30.300 -0.122 0.000 1.206 156 R HN 0.547 nan 8.270 nan 0.000 0.474 157 E N 0.877 121.015 120.200 -0.104 0.000 2.383 157 E HA 0.481 4.832 4.350 0.002 0.000 0.275 157 E C -1.949 174.631 176.600 -0.034 0.000 0.918 157 E CA -0.825 55.531 56.400 -0.073 0.000 0.764 157 E CB 2.978 32.634 29.700 -0.073 0.000 1.252 157 E HN 0.231 nan 8.360 nan 0.000 0.449 158 V N 2.815 122.720 119.914 -0.016 0.000 2.841 158 V HA 0.468 4.589 4.120 0.002 0.000 0.310 158 V C -1.580 174.511 176.094 -0.004 0.000 1.090 158 V CA -0.697 61.601 62.300 -0.003 0.000 0.930 158 V CB 2.008 33.837 31.823 0.010 0.000 1.014 158 V HN 0.770 nan 8.190 nan 0.000 0.425 159 N N 6.554 125.250 118.700 -0.005 0.000 2.408 159 N HA 0.610 5.351 4.740 0.002 0.000 0.257 159 N C -0.366 175.138 175.510 -0.010 0.000 1.064 159 N CA -0.252 52.791 53.050 -0.010 0.000 0.952 159 N CB 0.939 39.421 38.487 -0.009 0.000 1.093 159 N HN 0.741 nan 8.380 nan 0.000 0.490 160 I N -1.979 118.578 120.570 -0.022 0.000 3.002 160 I HA 0.662 4.833 4.170 0.002 0.000 0.310 160 I C -0.629 175.466 176.117 -0.037 0.000 1.087 160 I CA -0.806 60.481 61.300 -0.022 0.000 1.017 160 I CB 2.420 40.409 38.000 -0.018 0.000 1.226 160 I HN 0.137 nan 8.210 nan 0.000 0.443 161 T N 4.191 118.727 114.554 -0.030 0.000 2.824 161 T HA 0.491 4.842 4.350 0.002 0.000 0.282 161 T C -0.017 174.659 174.700 -0.039 0.000 0.993 161 T CA -0.395 61.685 62.100 -0.034 0.000 0.967 161 T CB 1.319 70.175 68.868 -0.020 0.000 0.960 161 T HN 0.313 nan 8.240 nan 0.000 0.441 162 I N 3.722 124.262 120.570 -0.050 0.000 2.752 162 I HA 0.072 4.243 4.170 0.002 0.000 0.289 162 I C 0.427 176.525 176.117 -0.032 0.000 1.197 162 I CA 0.397 61.668 61.300 -0.047 0.000 1.432 162 I CB -0.241 37.731 38.000 -0.048 0.000 1.359 162 I HN 0.558 nan 8.210 nan 0.000 0.571 163 I N 5.211 125.762 120.570 -0.031 0.000 2.359 163 I HA 0.129 4.300 4.170 0.002 0.000 0.294 163 I C 0.642 176.738 176.117 -0.035 0.000 0.987 163 I CA -0.769 60.507 61.300 -0.041 0.000 1.225 163 I CB 1.342 39.296 38.000 -0.076 0.000 1.366 163 I HN 0.483 nan 8.210 nan 0.000 0.466 164 D N 5.631 126.016 120.400 -0.025 0.000 2.586 164 D HA -0.100 4.542 4.640 0.002 0.000 0.234 164 D C 1.278 177.571 176.300 -0.012 0.000 1.132 164 D CA 0.565 54.557 54.000 -0.013 0.000 0.860 164 D CB 0.896 41.695 40.800 -0.002 0.000 1.159 164 D HN 0.501 nan 8.370 nan 0.000 0.490 165 R N 3.758 124.256 120.500 -0.002 0.000 2.091 165 R HA -0.190 4.151 4.340 0.002 0.000 0.238 165 R C 1.750 178.064 176.300 0.023 0.000 1.136 165 R CA 1.495 57.600 56.100 0.008 0.000 0.959 165 R CB 0.141 30.447 30.300 0.010 0.000 0.856 165 R HN 0.417 nan 8.270 nan 0.000 0.437 166 K N -0.362 120.052 120.400 0.024 0.000 2.103 166 K HA -0.112 4.210 4.320 0.002 0.000 0.207 166 K C 1.939 178.571 176.600 0.054 0.000 1.048 166 K CA 1.578 57.887 56.287 0.037 0.000 0.930 166 K CB 0.020 32.539 32.500 0.031 0.000 0.716 166 K HN 0.088 nan 8.250 nan 0.000 0.444 167 V N 0.544 120.482 119.914 0.041 0.000 2.591 167 V HA -0.202 3.919 4.120 0.002 0.000 0.249 167 V C 2.237 178.357 176.094 0.044 0.000 1.053 167 V CA 1.090 63.430 62.300 0.067 0.000 1.068 167 V CB -0.171 31.672 31.823 0.034 0.000 0.689 167 V HN 0.475 nan 8.190 nan 0.000 0.462 168 c N 0.981 119.564 118.600 -0.028 0.000 2.449 168 c HA -0.032 4.540 4.570 0.002 0.000 0.283 168 c C 1.631 175.831 174.090 0.185 0.000 1.453 168 c CA 0.871 57.189 56.329 -0.018 0.000 1.779 168 c CB -1.874 40.646 42.510 0.015 0.000 1.779 168 c HN 0.619 nan 8.230 nan 0.000 0.546 169 N N 1.308 120.100 118.700 0.153 0.000 2.671 169 N HA 0.168 4.909 4.740 0.002 0.000 0.303 169 N C 0.460 176.067 175.510 0.163 0.000 1.351 169 N CA -0.065 53.087 53.050 0.170 0.000 0.991 169 N CB -0.186 38.365 38.487 0.108 0.000 1.307 169 N HN 0.432 nan 8.380 nan 0.000 0.512 170 N N -0.570 118.071 118.700 -0.098 0.000 2.811 170 N HA -0.324 4.417 4.740 0.002 0.000 0.230 170 N C 0.141 175.320 175.510 -0.551 0.000 0.845 170 N CA 2.089 54.953 53.050 -0.310 0.000 1.243 170 N CB -0.648 37.622 38.487 -0.362 0.000 1.006 170 N HN 0.560 nan 8.380 nan 0.000 0.620 171 H N -2.559 116.482 119.070 -0.048 0.000 4.032 171 H HA 0.304 4.861 4.556 0.002 0.000 0.335 171 H C 0.602 175.851 175.328 -0.133 0.000 1.466 171 H CA -0.380 55.588 56.048 -0.133 0.000 1.261 171 H CB -0.542 29.170 29.762 -0.084 0.000 0.849 171 H HN -0.046 nan 8.280 nan 0.000 0.719 172 Y N 1.006 121.433 120.300 0.211 0.000 2.495 172 Y HA -0.166 4.385 4.550 0.002 0.000 0.463 172 Y C 1.480 177.439 175.900 0.097 0.000 1.293 172 Y CA 0.932 59.114 58.100 0.136 0.000 2.053 172 Y CB -0.138 38.407 38.460 0.142 0.000 1.725 172 Y HN 0.559 nan 8.280 nan 0.000 0.719 173 N N 1.474 120.254 118.700 0.132 0.000 2.584 173 N HA -0.153 4.588 4.740 0.002 0.000 0.291 173 N C -2.823 172.785 175.510 0.163 0.000 1.203 173 N CA -0.295 52.819 53.050 0.106 0.000 0.735 173 N CB -0.608 37.927 38.487 0.080 0.000 0.936 173 N HN 0.338 nan 8.380 nan 0.000 0.549 174 P HA 0.204 nan 4.420 nan 0.000 0.272 174 P C -0.300 177.032 177.300 0.053 0.000 1.230 174 P CA -0.650 62.466 63.100 0.026 0.000 0.788 174 P CB 0.647 32.294 31.700 -0.088 0.000 0.949 175 V N 3.169 123.102 119.914 0.032 0.000 2.498 175 V HA 0.173 4.294 4.120 0.002 0.000 0.279 175 V C 0.300 176.413 176.094 0.031 0.000 1.048 175 V CA -0.471 61.855 62.300 0.043 0.000 0.967 175 V CB 0.691 32.535 31.823 0.033 0.000 0.988 175 V HN 0.328 nan 8.190 nan 0.000 0.473 176 I N 4.653 125.240 120.570 0.028 0.000 2.304 176 I HA 0.446 4.618 4.170 0.002 0.000 0.291 176 I C 0.879 177.013 176.117 0.028 0.000 1.018 176 I CA 0.198 61.508 61.300 0.017 0.000 1.260 176 I CB 0.548 38.537 38.000 -0.018 0.000 1.390 176 I HN 0.677 nan 8.210 nan 0.000 0.475 177 G N 4.790 113.611 108.800 0.036 0.000 2.535 177 G HA2 0.462 4.424 3.960 0.002 0.000 0.303 177 G HA3 0.462 4.424 3.960 0.002 0.000 0.303 177 G C 0.755 175.669 174.900 0.023 0.000 1.237 177 G CA -0.669 44.449 45.100 0.030 0.000 0.986 177 G HN 0.563 nan 8.290 nan 0.000 0.494 178 M N 0.339 119.946 119.600 0.012 0.000 2.435 178 M HA -0.058 4.423 4.480 0.002 0.000 0.262 178 M C 1.401 177.697 176.300 -0.007 0.000 1.065 178 M CA 0.926 56.226 55.300 -0.001 0.000 1.076 178 M CB -0.056 32.537 32.600 -0.012 0.000 1.403 178 M HN 0.368 nan 8.290 nan 0.000 0.454 179 N N -0.096 118.608 118.700 0.007 0.000 2.268 179 N HA 0.226 4.967 4.740 0.002 0.000 0.204 179 N C -0.328 175.233 175.510 0.085 0.000 1.124 179 N CA 0.421 53.482 53.050 0.017 0.000 0.838 179 N CB 0.426 38.918 38.487 0.009 0.000 0.994 179 N HN 0.388 nan 8.380 nan 0.000 0.489 180 M N 0.381 120.017 119.600 0.060 0.000 2.572 180 M HA 0.405 4.886 4.480 0.002 0.000 0.299 180 M C -0.572 175.753 176.300 0.041 0.000 1.205 180 M CA -1.049 54.290 55.300 0.064 0.000 0.876 180 M CB 3.135 35.769 32.600 0.056 0.000 1.728 180 M HN -0.247 nan 8.290 nan 0.000 0.458 181 V N -1.593 118.357 119.914 0.061 0.000 2.914 181 V HA 0.792 4.913 4.120 0.002 0.000 0.314 181 V C -0.919 175.226 176.094 0.085 0.000 1.084 181 V CA -0.741 61.589 62.300 0.049 0.000 0.963 181 V CB 1.689 33.530 31.823 0.029 0.000 1.025 181 V HN 1.021 nan 8.190 nan 0.000 0.432 182 c N 2.474 121.104 118.600 0.050 0.000 2.454 182 c HA 1.054 5.625 4.570 0.002 0.000 0.336 182 c C 0.597 174.718 174.090 0.051 0.000 1.189 182 c CA 0.451 56.823 56.329 0.071 0.000 1.877 182 c CB 0.740 43.261 42.510 0.019 0.000 2.348 182 c HN 1.502 nan 8.230 nan 0.000 0.508 183 A N 1.192 124.067 122.820 0.093 0.000 2.588 183 A HA 1.006 5.328 4.320 0.002 0.000 0.290 183 A C -0.106 177.512 177.584 0.058 0.000 1.136 183 A CA 0.310 52.354 52.037 0.012 0.000 0.681 183 A CB 0.882 19.796 19.000 -0.143 0.000 1.282 183 A HN 2.368 nan 8.150 nan 0.000 0.421 184 G N -0.804 108.008 108.800 0.019 0.000 2.253 184 G HA2 0.531 4.493 3.960 0.002 0.000 0.190 184 G HA3 0.531 4.493 3.960 0.002 0.000 0.190 184 G C -0.209 174.699 174.900 0.013 0.000 1.274 184 G CA 0.585 45.704 45.100 0.033 0.000 1.275 184 G HN 2.505 nan 8.290 nan 0.000 0.518 185 S N -0.933 114.778 115.700 0.018 0.000 2.541 185 S HA 0.675 5.146 4.470 0.002 0.000 0.271 185 S C 0.771 175.387 174.600 0.028 0.000 1.133 185 S CA -0.173 58.036 58.200 0.015 0.000 0.876 185 S CB 1.814 65.021 63.200 0.012 0.000 1.105 185 S HN 0.954 nan 8.310 nan 0.000 0.470 186 L N 0.772 122.014 121.223 0.032 0.000 2.275 186 L HA 0.038 4.380 4.340 0.002 0.000 0.215 186 L C 2.778 179.677 176.870 0.048 0.000 1.119 186 L CA 1.002 55.877 54.840 0.058 0.000 0.790 186 L CB -0.330 41.761 42.059 0.053 0.000 0.919 186 L HN 0.797 nan 8.230 nan 0.000 0.443 187 R N 0.911 121.428 120.500 0.028 0.000 2.048 187 R HA 0.045 4.386 4.340 0.002 0.000 0.224 187 R C -0.164 176.142 176.300 0.010 0.000 1.163 187 R CA 0.256 56.366 56.100 0.017 0.000 0.956 187 R CB 0.393 30.699 30.300 0.011 0.000 0.849 187 R HN 0.127 nan 8.270 nan 0.000 0.435 188 R N 1.265 121.760 120.500 -0.008 0.000 1.317 188 R HA -0.128 4.214 4.340 0.002 0.000 0.418 188 R C -1.515 174.800 176.300 0.025 0.000 1.296 188 R CA 0.678 56.783 56.100 0.008 0.000 0.915 188 R CB -1.302 29.004 30.300 0.010 0.000 2.946 188 R HN 0.565 nan 8.270 nan 0.000 0.503 189 D N 0.301 120.723 120.400 0.036 0.000 2.738 189 D HA 0.366 5.007 4.640 0.002 0.000 0.308 189 D C -1.250 175.099 176.300 0.080 0.000 1.311 189 D CA 0.277 54.317 54.000 0.067 0.000 0.799 189 D CB 1.539 42.369 40.800 0.050 0.000 1.332 189 D HN 0.403 nan 8.370 nan 0.000 0.441 190 S N -0.598 115.165 115.700 0.106 0.000 2.537 190 S HA 0.856 5.327 4.470 0.002 0.000 0.301 190 S C -0.095 174.549 174.600 0.073 0.000 1.092 190 S CA -0.532 57.729 58.200 0.101 0.000 1.048 190 S CB 1.014 64.300 63.200 0.144 0.000 1.053 190 S HN 0.623 nan 8.310 nan 0.000 0.501 191 c N 1.238 119.889 118.600 0.085 0.000 3.205 191 c HA 0.607 5.179 4.570 0.002 0.000 0.372 191 c C 0.436 174.595 174.090 0.116 0.000 1.892 191 c CA -1.048 55.336 56.329 0.092 0.000 1.516 191 c CB 0.172 42.739 42.510 0.096 0.000 2.371 191 c HN 1.002 nan 8.230 nan 0.000 0.468 192 N N 0.151 118.928 118.700 0.128 0.000 2.440 192 N HA 0.409 5.150 4.740 0.002 0.000 0.265 192 N C 0.830 176.442 175.510 0.170 0.000 1.239 192 N CA 1.817 54.958 53.050 0.151 0.000 0.909 192 N CB 0.058 38.633 38.487 0.146 0.000 1.066 192 N HN 1.111 nan 8.380 nan 0.000 0.474 193 G N 3.096 111.994 108.800 0.162 0.000 2.352 193 G HA2 -0.214 3.748 3.960 0.002 0.000 0.204 193 G HA3 -0.214 3.748 3.960 0.002 0.000 0.204 193 G C 0.553 175.543 174.900 0.150 0.000 1.004 193 G CA 0.157 45.347 45.100 0.150 0.000 0.648 193 G HN 0.604 nan 8.290 nan 0.000 0.491 194 D N 1.358 121.846 120.400 0.145 0.000 2.349 194 D HA 0.206 4.847 4.640 0.002 0.000 0.215 194 D C 1.149 177.524 176.300 0.125 0.000 1.016 194 D CA 0.609 54.690 54.000 0.135 0.000 0.870 194 D CB 0.233 41.103 40.800 0.115 0.000 0.917 194 D HN 0.334 nan 8.370 nan 0.000 0.524 195 S N -0.283 115.493 115.700 0.127 0.000 2.563 195 S HA 0.303 4.774 4.470 0.002 0.000 0.294 195 S C 1.558 176.189 174.600 0.051 0.000 1.279 195 S CA 0.746 59.017 58.200 0.118 0.000 1.069 195 S CB 1.000 64.319 63.200 0.199 0.000 0.828 195 S HN 0.486 nan 8.310 nan 0.000 0.497 196 G N 2.537 111.370 108.800 0.054 0.000 2.258 196 G HA2 -0.272 3.690 3.960 0.002 0.000 0.233 196 G HA3 -0.272 3.690 3.960 0.002 0.000 0.233 196 G C 0.376 175.358 174.900 0.136 0.000 1.006 196 G CA 0.134 45.271 45.100 0.062 0.000 0.620 196 G HN 0.909 nan 8.290 nan 0.000 0.511 197 S N 3.573 119.364 115.700 0.151 0.000 2.552 197 S HA 0.463 4.934 4.470 0.002 0.000 0.289 197 S C -1.715 173.021 174.600 0.225 0.000 1.304 197 S CA -0.096 58.208 58.200 0.173 0.000 1.063 197 S CB 0.850 64.147 63.200 0.162 0.000 0.848 197 S HN 0.426 nan 8.310 nan 0.000 0.499 198 P HA 0.170 nan 4.420 nan 0.000 0.281 198 P C -0.771 176.651 177.300 0.203 0.000 1.252 198 P CA -0.610 62.609 63.100 0.199 0.000 0.778 198 P CB 0.701 32.193 31.700 -0.348 0.000 0.895 199 L N 5.183 126.580 121.223 0.290 0.000 2.290 199 L HA 0.289 4.631 4.340 0.002 0.000 0.284 199 L C -0.739 176.187 176.870 0.094 0.000 1.078 199 L CA -0.121 54.758 54.840 0.065 0.000 0.815 199 L CB 0.101 42.056 42.059 -0.175 0.000 1.162 199 L HN 0.195 nan 8.230 nan 0.000 0.435 200 L N 5.777 127.006 121.223 0.009 0.000 2.305 200 L HA 0.425 4.766 4.340 0.002 0.000 0.284 200 L C -0.875 175.978 176.870 -0.029 0.000 1.013 200 L CA -0.242 54.598 54.840 -0.000 0.000 0.819 200 L CB 1.096 43.135 42.059 -0.033 0.000 1.227 200 L HN 0.705 nan 8.230 nan 0.000 0.417 201 c N 3.435 122.022 118.600 -0.022 0.000 2.369 201 c HA 0.556 5.127 4.570 0.002 0.000 0.322 201 c C 0.109 174.183 174.090 -0.027 0.000 1.258 201 c CA -0.803 55.504 56.329 -0.036 0.000 1.487 201 c CB 1.123 43.607 42.510 -0.044 0.000 2.165 201 c HN 0.919 nan 8.230 nan 0.000 0.483 208 V N 1.671 121.569 119.914 -0.027 0.000 2.487 208 V HA 0.441 4.562 4.120 0.002 0.000 0.298 208 V C -0.201 175.944 176.094 0.085 0.000 1.028 208 V CA -0.975 61.332 62.300 0.011 0.000 0.860 208 V CB 1.937 33.765 31.823 0.008 0.000 0.991 208 V HN 0.323 nan 8.190 nan 0.000 0.427 209 F N 5.439 125.333 119.950 -0.092 0.000 2.571 209 F HA 0.148 4.677 4.527 0.002 0.000 0.390 209 F C 1.195 176.972 175.800 -0.039 0.000 1.043 209 F CA 0.387 58.342 58.000 -0.074 0.000 1.164 209 F CB 0.177 39.139 39.000 -0.064 0.000 1.049 209 F HN 0.551 nan 8.300 nan 0.000 0.552 210 R N 3.859 124.438 120.500 0.131 0.000 2.539 210 R HA 0.264 4.605 4.340 0.002 0.000 0.342 210 R C 0.042 176.287 176.300 -0.092 0.000 0.941 210 R CA -0.056 55.999 56.100 -0.074 0.000 1.146 210 R CB 1.339 31.622 30.300 -0.028 0.000 1.541 210 R HN 0.775 nan 8.270 nan 0.000 0.525 211 G N -0.005 108.791 108.800 -0.007 0.000 2.576 211 G HA2 0.419 4.381 3.960 0.002 0.000 0.290 211 G HA3 0.419 4.381 3.960 0.002 0.000 0.290 211 G C -1.755 173.317 174.900 0.287 0.000 1.442 211 G CA -0.370 44.781 45.100 0.085 0.000 0.792 211 G HN -0.094 nan 8.290 nan 0.000 0.491 212 V N 0.714 120.792 119.914 0.274 0.000 2.483 212 V HA 0.440 4.561 4.120 0.002 0.000 0.297 212 V C 0.308 176.547 176.094 0.242 0.000 1.027 212 V CA -0.710 61.763 62.300 0.288 0.000 0.855 212 V CB 1.629 33.548 31.823 0.162 0.000 0.995 212 V HN 0.859 nan 8.190 nan 0.000 0.424 213 T N 3.245 117.941 114.554 0.237 0.000 2.831 213 T HA 0.062 4.413 4.350 0.002 0.000 0.291 213 T C 1.023 175.696 174.700 -0.044 0.000 0.981 213 T CA 0.964 62.996 62.100 -0.113 0.000 1.174 213 T CB 0.905 69.785 68.868 0.020 0.000 0.929 213 T HN 0.849 nan 8.240 nan 0.000 0.532 214 S N 2.594 118.211 115.700 -0.139 0.000 2.891 214 S HA 0.470 4.941 4.470 0.002 0.000 0.247 214 S C -0.024 174.727 174.600 0.253 0.000 1.063 214 S CA -0.285 58.016 58.200 0.167 0.000 0.857 214 S CB 0.149 63.494 63.200 0.242 0.000 0.800 214 S HN 0.698 nan 8.310 nan 0.000 0.540 215 F N -1.798 118.068 119.950 -0.140 0.000 3.052 215 F HA 0.825 5.354 4.527 0.003 0.000 0.323 215 F C 0.046 175.806 175.800 -0.067 0.000 1.178 215 F CA -0.431 57.505 58.000 -0.108 0.000 0.892 215 F CB 0.713 39.642 39.000 -0.119 0.000 1.416 215 F HN 0.179 nan 8.300 nan 0.000 0.488 216 G N -0.076 108.864 108.800 0.233 0.000 3.255 216 G HA2 0.438 4.400 3.960 0.002 0.000 0.161 216 G HA3 0.438 4.400 3.960 0.002 0.000 0.161 216 G C -0.886 174.254 174.900 0.400 0.000 1.173 216 G CA -0.188 45.035 45.100 0.205 0.000 1.106 216 G HN 0.741 nan 8.290 nan 0.000 0.650 217 L N -0.547 120.821 121.223 0.243 0.000 2.919 217 L HA 0.241 4.583 4.340 0.002 0.000 0.169 217 L C 1.154 178.101 176.870 0.128 0.000 1.228 217 L CA -0.161 54.798 54.840 0.198 0.000 0.862 217 L CB -0.148 41.972 42.059 0.103 0.000 1.313 217 L HN 0.308 nan 8.230 nan 0.000 0.526 218 N N 2.580 121.318 118.700 0.063 0.000 2.548 218 N HA -0.214 4.528 4.740 0.002 0.000 0.243 218 N C -0.218 175.321 175.510 0.049 0.000 1.626 218 N CA 1.149 54.232 53.050 0.056 0.000 0.958 218 N CB -0.667 37.849 38.487 0.047 0.000 1.346 218 N HN 0.433 nan 8.380 nan 0.000 0.623 219 K N 0.119 120.550 120.400 0.050 0.000 3.084 219 K HA 0.155 4.476 4.320 0.002 0.000 0.172 219 K C -0.671 175.948 176.600 0.032 0.000 1.078 219 K CA -0.457 55.850 56.287 0.034 0.000 0.875 219 K CB 0.735 33.250 32.500 0.026 0.000 1.064 219 K HN 0.069 nan 8.250 nan 0.000 0.597 220 c N 0.308 118.928 118.600 0.033 0.000 2.653 220 c HA 0.307 4.878 4.570 0.002 0.000 0.421 220 c C 1.789 175.876 174.090 -0.004 0.000 1.334 220 c CA 1.799 58.145 56.329 0.029 0.000 1.885 220 c CB -1.092 41.442 42.510 0.039 0.000 2.645 220 c HN 1.090 nan 8.230 nan 0.000 0.601 221 G N 4.788 113.590 108.800 0.002 0.000 2.184 221 G HA2 -0.217 3.744 3.960 0.002 0.000 0.264 221 G HA3 -0.217 3.744 3.960 0.002 0.000 0.264 221 G C 0.088 174.974 174.900 -0.025 0.000 0.975 221 G CA 0.679 45.767 45.100 -0.020 0.000 0.642 221 G HN 0.884 nan 8.290 nan 0.000 0.536 222 D N -0.179 120.212 120.400 -0.014 0.000 2.348 222 D HA 0.303 4.945 4.640 0.002 0.000 0.272 222 D C 1.866 178.162 176.300 -0.008 0.000 1.237 222 D CA 0.002 53.991 54.000 -0.019 0.000 1.042 222 D CB -0.025 40.763 40.800 -0.019 0.000 1.117 222 D HN 0.194 nan 8.370 nan 0.000 0.548 223 R N -1.745 118.740 120.500 -0.026 0.000 3.890 223 R HA -0.222 4.120 4.340 0.002 0.000 0.298 223 R C 0.485 176.701 176.300 -0.139 0.000 1.317 223 R CA 1.315 57.359 56.100 -0.093 0.000 1.112 223 R CB -1.615 28.584 30.300 -0.168 0.000 1.459 223 R HN 0.431 nan 8.270 nan 0.000 0.581 224 G N 1.122 109.844 108.800 -0.130 0.000 4.740 224 G HA2 0.315 4.277 3.960 0.002 0.000 0.290 224 G HA3 0.315 4.277 3.960 0.002 0.000 0.290 224 G C -2.406 172.487 174.900 -0.012 0.000 1.333 224 G CA -0.730 44.196 45.100 -0.290 0.000 0.923 224 G HN -0.002 nan 8.290 nan 0.000 0.559 225 P HA 0.132 nan 4.420 nan 0.000 0.268 225 P C 0.869 178.246 177.300 0.128 0.000 1.208 225 P CA 0.216 63.369 63.100 0.090 0.000 0.777 225 P CB 1.142 32.863 31.700 0.036 0.000 0.875 226 G N 1.177 110.036 108.800 0.098 0.000 2.305 226 G HA2 0.274 4.236 3.960 0.002 0.000 0.243 226 G HA3 0.274 4.236 3.960 0.002 0.000 0.243 226 G C -0.197 174.628 174.900 -0.125 0.000 1.288 226 G CA -0.319 44.771 45.100 -0.016 0.000 0.901 226 G HN 0.358 nan 8.290 nan 0.000 0.516 227 V N 3.443 123.008 119.914 -0.582 0.000 2.427 227 V HA 0.413 4.534 4.120 0.002 0.000 0.286 227 V C -0.684 175.009 176.094 -0.667 0.000 1.034 227 V CA -0.500 61.398 62.300 -0.671 0.000 0.893 227 V CB 0.709 31.622 31.823 -1.516 0.000 0.982 227 V HN 0.610 nan 8.190 nan 0.000 0.452 228 Y N 3.588 123.784 120.300 -0.173 0.000 2.499 228 Y HA 0.615 5.166 4.550 0.002 0.000 0.347 228 Y C -0.062 175.826 175.900 -0.019 0.000 0.987 228 Y CA -1.241 56.824 58.100 -0.057 0.000 1.044 228 Y CB 1.629 40.077 38.460 -0.020 0.000 1.245 228 Y HN 0.437 nan 8.280 nan 0.000 0.461 229 I N 3.488 124.138 120.570 0.132 0.000 2.379 229 I HA 0.075 4.247 4.170 0.002 0.000 0.290 229 I C -0.048 176.122 176.117 0.088 0.000 1.063 229 I CA 0.237 61.585 61.300 0.080 0.000 1.351 229 I CB 0.162 38.141 38.000 -0.035 0.000 1.410 229 I HN 0.408 nan 8.210 nan 0.000 0.505 230 L N 7.154 128.445 121.223 0.112 0.000 2.455 230 L HA 0.206 4.548 4.340 0.002 0.000 0.272 230 L C -0.292 176.647 176.870 0.115 0.000 1.174 230 L CA -0.305 54.579 54.840 0.074 0.000 0.869 230 L CB 0.378 42.464 42.059 0.044 0.000 1.130 230 L HN 0.487 nan 8.230 nan 0.000 0.474 231 L N 6.235 127.447 121.223 -0.018 0.000 2.315 231 L HA 0.098 4.439 4.340 0.002 0.000 0.283 231 L C 1.157 178.015 176.870 -0.020 0.000 1.089 231 L CA 0.055 54.866 54.840 -0.049 0.000 0.833 231 L CB 0.949 42.840 42.059 -0.281 0.000 1.170 231 L HN 0.735 nan 8.230 nan 0.000 0.442 232 K N 3.747 124.105 120.400 -0.069 0.000 1.991 232 K HA -0.155 4.166 4.320 0.002 0.000 0.207 232 K C 1.954 178.555 176.600 0.000 0.000 1.045 232 K CA 1.208 57.477 56.287 -0.031 0.000 0.937 232 K CB 0.133 32.615 32.500 -0.030 0.000 0.720 232 K HN 0.518 nan 8.250 nan 0.000 0.438 233 K N 0.009 120.387 120.400 -0.036 0.000 2.074 233 K HA -0.242 4.080 4.320 0.002 0.000 0.209 233 K C 1.882 178.592 176.600 0.184 0.000 1.048 233 K CA 2.105 58.413 56.287 0.036 0.000 0.926 233 K CB -0.219 32.259 32.500 -0.037 0.000 0.713 233 K HN 0.429 nan 8.250 nan 0.000 0.444 234 H N -0.063 119.046 119.070 0.065 0.000 2.326 234 H HA -0.065 4.492 4.556 0.002 0.000 0.301 234 H C 2.224 177.637 175.328 0.143 0.000 1.081 234 H CA 1.352 57.441 56.048 0.068 0.000 1.334 234 H CB 0.037 29.749 29.762 -0.084 0.000 1.385 234 H HN 0.119 nan 8.280 nan 0.000 0.504 235 L N 0.563 121.887 121.223 0.168 0.000 2.083 235 L HA -0.192 4.149 4.340 0.002 0.000 0.209 235 L C 1.929 178.835 176.870 0.060 0.000 1.083 235 L CA 1.188 56.066 54.840 0.063 0.000 0.752 235 L CB -0.425 41.636 42.059 0.002 0.000 0.899 235 L HN 0.391 nan 8.230 nan 0.000 0.433 236 N N -0.828 117.933 118.700 0.103 0.000 2.084 236 N HA -0.258 4.484 4.740 0.002 0.000 0.190 236 N C 1.714 177.304 175.510 0.132 0.000 1.030 236 N CA 1.389 54.491 53.050 0.086 0.000 0.849 236 N CB -0.274 38.272 38.487 0.099 0.000 1.012 236 N HN 0.356 nan 8.380 nan 0.000 0.423 237 W N 2.603 123.945 121.300 0.071 0.000 2.338 237 W HA -0.112 4.549 4.660 0.002 0.000 0.304 237 W C 1.760 178.283 176.519 0.005 0.000 1.212 237 W CA 1.004 58.406 57.345 0.093 0.000 1.264 237 W CB -0.268 29.356 29.460 0.273 0.000 1.142 237 W HN -0.042 nan 8.180 nan 0.000 0.512 238 I N 0.937 121.410 120.570 -0.162 0.000 2.099 238 I HA -0.328 3.843 4.170 0.002 0.000 0.239 238 I C 2.392 178.207 176.117 -0.503 0.000 1.066 238 I CA 1.886 62.895 61.300 -0.486 0.000 1.324 238 I CB -1.701 36.169 38.000 -0.217 0.000 1.037 238 I HN 0.071 nan 8.210 nan 0.000 0.401 239 I N -0.110 120.283 120.570 -0.296 0.000 2.361 239 I HA -0.307 3.864 4.170 0.002 0.000 0.251 239 I C 2.699 178.635 176.117 -0.302 0.000 1.133 239 I CA 1.129 62.260 61.300 -0.281 0.000 1.413 239 I CB -0.293 37.609 38.000 -0.163 0.000 1.073 239 I HN 0.280 nan 8.210 nan 0.000 0.424 240 M N 0.486 119.928 119.600 -0.263 0.000 2.098 240 M HA -0.179 4.303 4.480 0.002 0.000 0.262 240 M C 2.349 178.450 176.300 -0.331 0.000 1.072 240 M CA 1.928 57.101 55.300 -0.212 0.000 1.133 240 M CB -0.226 32.323 32.600 -0.084 0.000 1.344 240 M HN 0.119 nan 8.290 nan 0.000 0.414 241 T N 1.169 115.395 114.554 -0.546 0.000 2.803 241 T HA -0.104 4.247 4.350 0.002 0.000 0.269 241 T C 1.635 175.837 174.700 -0.831 0.000 1.052 241 T CA 1.405 63.103 62.100 -0.671 0.000 1.136 241 T CB -0.322 67.947 68.868 -0.998 0.000 0.864 241 T HN 0.405 nan 8.240 nan 0.000 0.467 242 I N 0.011 120.009 120.570 -0.953 0.000 2.584 242 I HA 0.011 4.183 4.170 0.002 0.000 0.255 242 I C 2.368 178.189 176.117 -0.492 0.000 1.145 242 I CA 0.797 61.438 61.300 -1.098 0.000 1.462 242 I CB -0.105 37.129 38.000 -1.277 0.000 1.102 242 I HN 0.075 nan 8.210 nan 0.000 0.433 243 K N 0.718 120.904 120.400 -0.357 0.000 2.280 243 K HA -0.047 4.274 4.320 0.002 0.000 0.202 243 K C 1.196 177.725 176.600 -0.118 0.000 1.047 243 K CA 1.115 57.286 56.287 -0.194 0.000 0.942 243 K CB 0.091 32.498 32.500 -0.155 0.000 0.739 243 K HN 0.557 nan 8.250 nan 0.000 0.457 244 G N -0.684 108.040 108.800 -0.126 0.000 2.229 244 G HA2 0.346 4.308 3.960 0.002 0.000 0.089 244 G HA3 0.346 4.308 3.960 0.002 0.000 0.089 244 G C -1.569 173.324 174.900 -0.011 0.000 0.832 244 G CA -0.061 45.016 45.100 -0.038 0.000 1.234 244 G HN 0.297 nan 8.290 nan 0.000 0.466 245 A N -0.589 122.239 122.820 0.014 0.000 2.572 245 A HA 0.993 5.314 4.320 0.002 0.000 0.295 245 A C 0.649 178.268 177.584 0.059 0.000 1.072 245 A CA 0.714 52.792 52.037 0.068 0.000 0.691 245 A CB 0.903 19.966 19.000 0.105 0.000 1.291 245 A HN 2.509 nan 8.150 nan 0.000 0.404 246 V N 0.000 119.972 119.914 0.097 0.000 2.409 246 V HA 0.000 4.121 4.120 0.002 0.000 0.244 246 V CA 0.000 62.354 62.300 0.090 0.000 1.235 246 V CB 0.000 31.870 31.823 0.078 0.000 1.184 246 V HN 0.000 nan 8.190 nan 0.000 0.556