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_D 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 0.000 176.138 176.117 0.035 0.000 1.063 16 I CA 0.000 61.318 61.300 0.030 0.000 1.566 16 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 17 I N 4.277 124.865 120.570 0.031 0.000 2.474 17 I HA 0.691 4.861 4.170 -0.000 0.000 0.294 17 I C 1.018 177.141 176.117 0.011 0.000 1.005 17 I CA 0.393 61.705 61.300 0.021 0.000 1.113 17 I CB 1.901 39.885 38.000 -0.026 0.000 1.289 17 I HN 0.881 nan 8.210 nan 0.000 0.436 18 G N 4.292 113.110 108.800 0.032 0.000 2.147 18 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 18 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 18 G C 0.157 175.071 174.900 0.023 0.000 1.005 18 G CA 0.181 45.300 45.100 0.032 0.000 0.713 18 G HN 1.140 nan 8.290 nan 0.000 0.515 19 G N -0.793 108.018 108.800 0.018 0.000 3.119 19 G HA2 0.706 4.666 3.960 -0.000 0.000 0.206 19 G HA3 0.706 4.666 3.960 -0.000 0.000 0.206 19 G C -0.496 174.404 174.900 0.000 0.000 1.313 19 G CA -0.347 44.755 45.100 0.003 0.000 1.010 19 G HN 0.506 nan 8.290 nan 0.000 0.578 20 N N -1.147 117.544 118.700 -0.015 0.000 2.416 20 N HA 0.311 5.051 4.740 -0.000 0.000 0.276 20 N C -1.355 174.136 175.510 -0.031 0.000 1.261 20 N CA -0.714 52.328 53.050 -0.013 0.000 0.790 20 N CB 2.795 41.279 38.487 -0.005 0.000 1.554 20 N HN 0.564 nan 8.380 nan 0.000 0.481 21 E N 1.463 121.652 120.200 -0.019 0.000 2.299 21 E HA 0.170 4.520 4.350 -0.000 0.000 0.272 21 E C -0.045 176.564 176.600 0.015 0.000 1.043 21 E CA -0.662 55.728 56.400 -0.017 0.000 0.895 21 E CB 0.529 30.241 29.700 0.021 0.000 1.011 21 E HN 0.407 nan 8.360 nan 0.000 0.432 22 V N 2.141 122.064 119.914 0.016 0.000 3.385 22 V HA 0.228 4.348 4.120 -0.000 0.000 0.301 22 V C 0.402 176.510 176.094 0.024 0.000 1.082 22 V CA -0.640 61.665 62.300 0.009 0.000 1.085 22 V CB 1.185 32.981 31.823 -0.044 0.000 1.152 22 V HN 0.633 nan 8.190 nan 0.000 0.465 23 T N 3.712 118.236 114.554 -0.050 0.000 2.870 23 T HA 0.270 4.620 4.350 -0.000 0.000 0.300 23 T C -2.407 172.128 174.700 -0.275 0.000 0.989 23 T CA -0.282 61.749 62.100 -0.116 0.000 1.139 23 T CB 0.525 69.358 68.868 -0.058 0.000 0.920 23 T HN 0.763 nan 8.240 nan 0.000 0.537 24 P HA -0.014 nan 4.420 nan 0.000 0.255 24 P C -0.053 177.043 177.300 -0.340 0.000 1.161 24 P CA 0.667 63.205 63.100 -0.935 0.000 0.768 24 P CB -0.215 31.110 31.700 -0.625 0.000 0.746 25 H N 0.268 119.257 119.070 -0.134 0.000 2.936 25 H HA -0.152 4.405 4.556 0.001 0.000 0.276 25 H C 0.889 176.224 175.328 0.011 0.000 1.216 25 H CA 0.963 57.014 56.048 0.007 0.000 1.132 25 H CB -2.421 27.386 29.762 0.075 0.000 1.303 25 H HN 0.451 nan 8.280 nan 0.000 0.370 26 S N -0.323 115.376 115.700 -0.002 0.000 2.593 26 S HA 0.122 4.592 4.470 -0.000 0.000 0.217 26 S C 1.004 175.567 174.600 -0.061 0.000 0.966 26 S CA -0.227 57.968 58.200 -0.007 0.000 0.914 26 S CB 0.486 63.671 63.200 -0.026 0.000 0.776 26 S HN 0.351 nan 8.310 nan 0.000 0.523 27 R N 1.364 121.769 120.500 -0.159 0.000 2.701 27 R HA 0.271 4.611 4.340 -0.000 0.000 0.281 27 R C -2.443 173.544 176.300 -0.521 0.000 1.367 27 R CA -1.414 54.411 56.100 -0.459 0.000 1.510 27 R CB 0.290 30.246 30.300 -0.573 0.000 1.306 27 R HN 0.272 nan 8.270 nan 0.000 0.682 28 P HA -0.205 nan 4.420 nan 0.000 0.223 28 P C 0.655 177.935 177.300 -0.034 0.000 1.140 28 P CA 1.315 64.397 63.100 -0.029 0.000 0.783 28 P CB -0.041 31.694 31.700 0.057 0.000 0.759 29 Y N -3.531 116.764 120.300 -0.008 0.000 2.523 29 Y HA 0.310 4.860 4.550 -0.000 0.000 0.279 29 Y C 1.243 177.130 175.900 -0.021 0.000 1.139 29 Y CA -0.795 57.278 58.100 -0.045 0.000 1.296 29 Y CB -1.007 37.379 38.460 -0.125 0.000 1.045 29 Y HN -0.260 nan 8.280 nan 0.000 0.538 30 M N 2.239 121.691 119.600 -0.246 0.000 2.238 30 M HA 0.183 4.663 4.480 -0.000 0.000 0.350 30 M C -0.659 175.720 176.300 0.132 0.000 1.321 30 M CA -0.193 55.078 55.300 -0.048 0.000 1.097 30 M CB 1.067 33.578 32.600 -0.149 0.000 1.713 30 M HN -0.010 nan 8.290 nan 0.000 0.455 31 V N 5.340 125.356 119.914 0.170 0.000 2.459 31 V HA 0.407 4.527 4.120 -0.000 0.000 0.295 31 V C -0.435 175.741 176.094 0.138 0.000 1.029 31 V CA -1.037 61.339 62.300 0.126 0.000 0.874 31 V CB 1.857 33.727 31.823 0.077 0.000 0.985 31 V HN 0.710 nan 8.190 nan 0.000 0.438 32 L N 6.682 127.851 121.223 -0.090 0.000 2.264 32 L HA 0.565 4.905 4.340 -0.000 0.000 0.289 32 L C -0.704 176.007 176.870 -0.265 0.000 1.044 32 L CA 0.222 54.818 54.840 -0.407 0.000 0.807 32 L CB 0.774 42.172 42.059 -1.101 0.000 1.192 32 L HN 0.560 nan 8.230 nan 0.000 0.425 33 L N 4.865 125.976 121.223 -0.186 0.000 2.277 33 L HA 0.388 4.728 4.340 -0.000 0.000 0.284 33 L C 0.263 177.020 176.870 -0.190 0.000 1.028 33 L CA -0.297 54.457 54.840 -0.143 0.000 0.835 33 L CB 1.449 43.467 42.059 -0.067 0.000 1.215 33 L HN 0.695 nan 8.230 nan 0.000 0.425 34 S N 4.927 120.506 115.700 -0.202 0.000 2.473 34 S HA 0.461 4.931 4.470 -0.000 0.000 0.312 34 S C 0.253 174.784 174.600 -0.115 0.000 1.087 34 S CA -0.661 57.414 58.200 -0.208 0.000 1.077 34 S CB -0.201 62.869 63.200 -0.217 0.000 1.065 34 S HN 0.401 nan 8.310 nan 0.000 0.510 38 R N -0.320 120.250 120.500 0.115 0.000 2.240 38 R HA 0.207 4.547 4.340 -0.000 0.000 0.203 38 R C 1.174 177.642 176.300 0.279 0.000 1.011 38 R CA 0.701 56.905 56.100 0.173 0.000 1.007 38 R CB -0.276 30.086 30.300 0.102 0.000 0.911 38 R HN 0.381 nan 8.270 nan 0.000 0.468 39 K N 0.381 120.922 120.400 0.235 0.000 2.360 39 K HA 0.117 4.437 4.320 -0.000 0.000 0.196 39 K C 0.497 177.335 176.600 0.397 0.000 1.049 39 K CA 0.460 56.880 56.287 0.222 0.000 1.049 39 K CB 1.036 33.598 32.500 0.104 0.000 0.881 39 K HN 0.260 nan 8.250 nan 0.000 0.542 40 T N -0.665 114.117 114.554 0.379 0.000 2.923 40 T HA 0.628 4.978 4.350 -0.000 0.000 0.311 40 T C -0.433 174.327 174.700 0.099 0.000 1.183 40 T CA -0.930 61.364 62.100 0.324 0.000 1.020 40 T CB 1.926 70.909 68.868 0.192 0.000 1.165 40 T HN -0.002 nan 8.240 nan 0.000 0.482 41 I N -0.965 119.609 120.570 0.006 0.000 3.074 41 I HA 0.904 5.074 4.170 -0.000 0.000 0.310 41 I C -1.185 174.912 176.117 -0.035 0.000 1.153 41 I CA -1.131 60.077 61.300 -0.153 0.000 0.993 41 I CB 1.216 38.938 38.000 -0.463 0.000 1.237 41 I HN 0.915 nan 8.210 nan 0.000 0.443 42 c N 2.000 120.574 118.600 -0.043 0.000 3.259 42 c HA 0.995 5.565 4.570 -0.000 0.000 0.328 42 c C 0.358 174.474 174.090 0.043 0.000 1.425 42 c CA 0.117 56.455 56.329 0.014 0.000 1.465 42 c CB 1.715 44.214 42.510 -0.017 0.000 1.890 42 c HN 1.151 nan 8.230 nan 0.000 0.450 43 A N -0.119 122.750 122.820 0.082 0.000 2.387 43 A HA 1.024 5.344 4.320 -0.000 0.000 0.298 43 A C -0.305 177.337 177.584 0.098 0.000 1.165 43 A CA 0.197 52.317 52.037 0.138 0.000 0.814 43 A CB 1.358 20.465 19.000 0.178 0.000 1.357 43 A HN 1.645 nan 8.150 nan 0.000 0.443 44 G N -1.918 106.951 108.800 0.116 0.000 2.606 44 G HA2 0.755 4.715 3.960 -0.000 0.000 0.300 44 G HA3 0.755 4.715 3.960 -0.000 0.000 0.300 44 G C -1.221 173.738 174.900 0.098 0.000 1.360 44 G CA 0.175 45.335 45.100 0.100 0.000 0.783 44 G HN 1.900 nan 8.290 nan 0.000 0.484 45 A N -0.629 122.244 122.820 0.088 0.000 2.422 45 A HA 0.683 5.003 4.320 -0.000 0.000 0.302 45 A C -1.310 176.323 177.584 0.082 0.000 1.041 45 A CA -0.590 51.476 52.037 0.049 0.000 0.708 45 A CB 1.835 20.748 19.000 -0.146 0.000 1.257 45 A HN 1.365 nan 8.150 nan 0.000 0.414 46 L N 4.096 125.371 121.223 0.087 0.000 2.342 46 L HA 0.399 4.739 4.340 -0.000 0.000 0.285 46 L C 0.825 177.748 176.870 0.088 0.000 1.095 46 L CA 0.036 54.935 54.840 0.098 0.000 0.843 46 L CB 0.075 42.187 42.059 0.089 0.000 1.201 46 L HN 0.680 nan 8.230 nan 0.000 0.445 47 I N 2.039 122.690 120.570 0.136 0.000 3.883 47 I HA 0.651 4.821 4.170 -0.000 0.000 0.326 47 I C 0.474 176.676 176.117 0.142 0.000 1.283 47 I CA 0.114 61.495 61.300 0.135 0.000 1.161 47 I CB -0.035 38.065 38.000 0.168 0.000 1.012 47 I HN 0.575 nan 8.210 nan 0.000 0.421 48 A N 0.664 123.591 122.820 0.178 0.000 2.586 48 A HA 0.403 4.723 4.320 -0.000 0.000 0.291 48 A C 0.396 178.087 177.584 0.178 0.000 1.062 48 A CA -0.707 51.447 52.037 0.196 0.000 0.666 48 A CB 0.908 20.079 19.000 0.284 0.000 1.281 48 A HN 0.030 nan 8.150 nan 0.000 0.421 49 K N 0.228 120.714 120.400 0.144 0.000 2.074 49 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 49 K C 0.207 176.841 176.600 0.058 0.000 1.048 49 K CA 2.022 58.363 56.287 0.090 0.000 0.926 49 K CB -0.039 32.504 32.500 0.071 0.000 0.713 49 K HN 0.795 nan 8.250 nan 0.000 0.444 50 D N -1.755 118.680 120.400 0.059 0.000 2.670 50 D HA 0.045 4.685 4.640 -0.000 0.000 0.255 50 D C -0.906 175.153 176.300 -0.401 0.000 1.286 50 D CA -0.333 53.582 54.000 -0.141 0.000 0.830 50 D CB -0.410 40.272 40.800 -0.198 0.000 1.065 50 D HN 0.053 nan 8.370 nan 0.000 0.486 51 W N 0.267 121.573 121.300 0.010 0.000 3.042 51 W HA 0.473 5.133 4.660 -0.000 0.000 0.337 51 W C -1.074 175.462 176.519 0.027 0.000 1.086 51 W CA -0.859 56.491 57.345 0.008 0.000 1.236 51 W CB 2.099 31.542 29.460 -0.028 0.000 1.381 51 W HN -0.297 nan 8.180 nan 0.000 0.472 52 V N 4.954 125.015 119.914 0.246 0.000 2.495 52 V HA 0.430 4.550 4.120 -0.000 0.000 0.298 52 V C -0.387 175.840 176.094 0.223 0.000 1.031 52 V CA -1.078 61.333 62.300 0.185 0.000 0.871 52 V CB 1.808 33.693 31.823 0.104 0.000 0.988 52 V HN 0.468 nan 8.190 nan 0.000 0.432 53 L N 4.197 125.545 121.223 0.207 0.000 2.272 53 L HA 0.692 5.032 4.340 -0.000 0.000 0.289 53 L C 0.067 177.043 176.870 0.177 0.000 1.032 53 L CA 0.454 55.426 54.840 0.220 0.000 0.810 53 L CB 1.697 43.917 42.059 0.270 0.000 1.205 53 L HN 0.878 nan 8.230 nan 0.000 0.422 54 T N 2.810 117.451 114.554 0.146 0.000 2.618 54 T HA 0.691 5.041 4.350 -0.000 0.000 0.286 54 T C -0.937 173.778 174.700 0.025 0.000 1.027 54 T CA -0.073 62.076 62.100 0.081 0.000 1.063 54 T CB 1.586 70.481 68.868 0.046 0.000 1.440 54 T HN 0.645 nan 8.240 nan 0.000 0.505 55 A N 0.355 123.133 122.820 -0.070 0.000 2.316 55 A HA 0.714 5.034 4.320 -0.000 0.000 0.284 55 A C 1.418 178.854 177.584 -0.247 0.000 1.115 55 A CA 0.254 52.183 52.037 -0.179 0.000 0.812 55 A CB 0.257 19.064 19.000 -0.321 0.000 1.064 55 A HN 1.114 nan 8.150 nan 0.000 0.489 56 A N 0.947 123.564 122.820 -0.337 0.000 1.969 56 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 56 A C 1.721 179.136 177.584 -0.282 0.000 1.169 56 A CA 1.630 53.410 52.037 -0.428 0.000 0.635 56 A CB -0.914 17.457 19.000 -1.049 0.000 0.810 56 A HN 1.070 nan 8.150 nan 0.000 0.445 57 H N -2.070 116.882 119.070 -0.195 0.000 2.563 57 H HA 0.050 4.606 4.556 0.000 0.000 0.272 57 H C -0.136 175.227 175.328 0.058 0.000 1.005 57 H CA 0.624 56.703 56.048 0.051 0.000 1.171 57 H CB -0.809 29.033 29.762 0.133 0.000 1.351 57 H HN 0.308 nan 8.280 nan 0.000 0.602 58 c N 3.219 121.630 118.600 -0.315 0.000 2.383 58 c HA 0.165 4.735 4.570 -0.000 0.000 0.350 58 c C 0.294 174.367 174.090 -0.028 0.000 1.173 58 c CA -0.450 55.780 56.329 -0.164 0.000 1.645 58 c CB -1.999 40.393 42.510 -0.196 0.000 2.221 58 c HN 0.551 nan 8.230 nan 0.000 0.528 59 N N 2.742 121.463 118.700 0.035 0.000 2.497 59 N HA 0.446 5.186 4.740 -0.000 0.000 0.271 59 N C -0.793 174.733 175.510 0.027 0.000 1.142 59 N CA -0.569 52.508 53.050 0.045 0.000 0.965 59 N CB 0.667 39.195 38.487 0.067 0.000 1.077 59 N HN 0.396 nan 8.380 nan 0.000 0.462 60 L N 2.189 123.424 121.223 0.020 0.000 2.334 60 L HA 0.488 4.828 4.340 -0.000 0.000 0.273 60 L C 0.143 177.019 176.870 0.010 0.000 1.013 60 L CA -0.529 54.316 54.840 0.008 0.000 0.816 60 L CB 1.565 43.624 42.059 0.001 0.000 1.278 60 L HN 0.733 nan 8.230 nan 0.000 0.431 61 N N -0.419 118.283 118.700 0.004 0.000 3.479 61 N HA 0.402 5.142 4.740 -0.000 0.000 0.336 61 N C 0.116 175.623 175.510 -0.004 0.000 1.623 61 N CA -0.743 52.309 53.050 0.003 0.000 0.759 61 N CB 0.497 38.990 38.487 0.010 0.000 2.016 61 N HN 0.067 nan 8.380 nan 0.000 0.637 62 K N 0.022 120.420 120.400 -0.003 0.000 2.211 62 K HA 0.085 4.405 4.320 -0.000 0.000 0.203 62 K C 1.362 177.956 176.600 -0.010 0.000 1.050 62 K CA 0.947 57.230 56.287 -0.007 0.000 0.945 62 K CB -0.252 32.245 32.500 -0.005 0.000 0.732 62 K HN 0.490 nan 8.250 nan 0.000 0.451 63 R N 0.501 120.998 120.500 -0.006 0.000 2.246 63 R HA 0.110 4.450 4.340 -0.000 0.000 0.199 63 R C 0.724 177.013 176.300 -0.019 0.000 0.984 63 R CA -0.072 56.023 56.100 -0.008 0.000 1.015 63 R CB 0.172 30.473 30.300 0.003 0.000 0.930 63 R HN -0.035 nan 8.270 nan 0.000 0.475 64 S N 1.014 116.702 115.700 -0.020 0.000 2.580 64 S HA 0.031 4.501 4.470 -0.000 0.000 0.261 64 S C 0.023 174.594 174.600 -0.049 0.000 1.366 64 S CA 0.230 58.409 58.200 -0.034 0.000 0.996 64 S CB 0.682 63.867 63.200 -0.026 0.000 0.902 64 S HN 0.163 nan 8.310 nan 0.000 0.566 65 Q N 0.084 119.843 119.800 -0.070 0.000 2.327 65 Q HA 0.355 4.695 4.340 -0.000 0.000 0.265 65 Q C -1.904 174.037 176.000 -0.097 0.000 0.993 65 Q CA -0.423 55.331 55.803 -0.081 0.000 0.885 65 Q CB 2.035 30.716 28.738 -0.095 0.000 1.379 65 Q HN 0.442 nan 8.270 nan 0.000 0.408 66 V N 4.200 124.066 119.914 -0.080 0.000 2.318 66 V HA 0.379 4.499 4.120 -0.000 0.000 0.271 66 V C -0.569 175.474 176.094 -0.086 0.000 1.030 66 V CA -0.358 61.896 62.300 -0.076 0.000 0.844 66 V CB 0.503 32.296 31.823 -0.050 0.000 1.015 66 V HN 0.533 nan 8.190 nan 0.000 0.460 67 I N 6.529 127.024 120.570 -0.124 0.000 2.339 67 I HA 0.446 4.616 4.170 -0.000 0.000 0.290 67 I C 0.015 176.080 176.117 -0.087 0.000 0.994 67 I CA 0.148 61.372 61.300 -0.127 0.000 1.191 67 I CB 1.328 39.201 38.000 -0.212 0.000 1.343 67 I HN 0.379 nan 8.210 nan 0.000 0.458 68 L N 4.701 125.907 121.223 -0.029 0.000 2.358 68 L HA 0.693 5.033 4.340 -0.000 0.000 0.268 68 L C 1.164 178.071 176.870 0.061 0.000 1.032 68 L CA -1.040 53.815 54.840 0.026 0.000 0.805 68 L CB 1.088 43.169 42.059 0.035 0.000 1.253 68 L HN 0.828 nan 8.230 nan 0.000 0.452 69 G N 0.922 109.796 108.800 0.124 0.000 2.305 69 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.287 69 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.287 69 G C 0.012 175.064 174.900 0.253 0.000 1.036 69 G CA 0.367 45.592 45.100 0.207 0.000 0.887 69 G HN 0.959 nan 8.290 nan 0.000 0.505 70 A N -1.667 121.277 122.820 0.207 0.000 2.309 70 A HA 0.945 5.265 4.320 -0.000 0.000 0.317 70 A C 0.387 178.135 177.584 0.272 0.000 1.134 70 A CA 0.567 52.713 52.037 0.182 0.000 0.866 70 A CB 1.324 20.311 19.000 -0.021 0.000 1.329 70 A HN 1.091 nan 8.150 nan 0.000 0.477 71 H N -0.966 118.173 119.070 0.115 0.000 2.237 71 H HA 0.282 4.837 4.556 -0.000 0.000 0.187 71 H C 0.417 175.946 175.328 0.334 0.000 0.879 71 H CA 0.992 57.109 56.048 0.116 0.000 0.932 71 H CB 0.262 29.879 29.762 -0.242 0.000 1.159 71 H HN 0.677 nan 8.280 nan 0.000 0.388 72 S N 0.133 115.939 115.700 0.177 0.000 2.475 72 S HA 0.354 4.824 4.470 -0.000 0.000 0.298 72 S C 1.323 175.889 174.600 -0.057 0.000 1.119 72 S CA -0.613 57.636 58.200 0.082 0.000 1.085 72 S CB 0.544 63.791 63.200 0.078 0.000 1.028 72 S HN 0.368 nan 8.310 nan 0.000 0.489 73 I N 3.165 123.648 120.570 -0.144 0.000 2.193 73 I HA -0.114 4.056 4.170 -0.000 0.000 0.240 73 I C 2.570 178.597 176.117 -0.151 0.000 1.084 73 I CA 1.562 62.686 61.300 -0.294 0.000 1.365 73 I CB -0.723 37.066 38.000 -0.351 0.000 1.064 73 I HN 0.821 nan 8.210 nan 0.000 0.410 74 T N -1.633 112.888 114.554 -0.055 0.000 2.852 74 T HA 0.040 4.390 4.350 -0.000 0.000 0.256 74 T C 1.319 176.013 174.700 -0.009 0.000 1.038 74 T CA -0.057 62.032 62.100 -0.018 0.000 1.141 74 T CB -0.262 68.621 68.868 0.025 0.000 0.869 74 T HN 0.049 nan 8.240 nan 0.000 0.439 75 R N 2.330 122.835 120.500 0.008 0.000 2.583 75 R HA 0.134 4.474 4.340 -0.000 0.000 0.274 75 R C -0.094 176.210 176.300 0.008 0.000 0.998 75 R CA 0.122 56.233 56.100 0.018 0.000 1.081 75 R CB 0.263 30.588 30.300 0.041 0.000 0.940 75 R HN 0.401 nan 8.270 nan 0.000 0.413 76 E N 2.606 122.809 120.200 0.005 0.000 2.344 76 E HA 0.016 4.366 4.350 -0.000 0.000 0.270 76 E C -0.868 175.735 176.600 0.006 0.000 1.021 76 E CA 0.453 56.852 56.400 -0.002 0.000 0.887 76 E CB 0.577 30.273 29.700 -0.005 0.000 0.997 76 E HN 0.310 nan 8.360 nan 0.000 0.429 77 E N 5.360 125.563 120.200 0.005 0.000 2.246 77 E HA 0.186 4.536 4.350 -0.000 0.000 0.266 77 E C -1.827 174.759 176.600 -0.022 0.000 0.880 77 E CA -1.823 54.583 56.400 0.009 0.000 0.762 77 E CB 1.660 31.402 29.700 0.071 0.000 1.180 77 E HN 0.422 nan 8.360 nan 0.000 0.416 78 P HA -0.174 nan 4.420 nan 0.000 0.225 78 P C 1.145 178.402 177.300 -0.073 0.000 1.148 78 P CA 1.192 64.257 63.100 -0.059 0.000 0.779 78 P CB 0.111 31.769 31.700 -0.070 0.000 0.780 79 T N -3.771 110.707 114.554 -0.126 0.000 3.067 79 T HA 0.052 4.402 4.350 -0.000 0.000 0.261 79 T C 0.961 175.660 174.700 -0.002 0.000 1.110 79 T CA 0.118 62.142 62.100 -0.127 0.000 1.113 79 T CB -0.394 68.229 68.868 -0.408 0.000 0.917 79 T HN 0.093 nan 8.240 nan 0.000 0.499 80 K N 1.583 121.989 120.400 0.010 0.000 2.355 80 K HA 0.259 4.579 4.320 -0.000 0.000 0.270 80 K C -0.206 176.397 176.600 0.004 0.000 1.003 80 K CA 0.247 56.544 56.287 0.016 0.000 0.957 80 K CB 0.348 32.844 32.500 -0.008 0.000 0.939 80 K HN 0.390 nan 8.250 nan 0.000 0.482 81 Q N 2.555 122.354 119.800 -0.001 0.000 2.337 81 Q HA 0.265 4.605 4.340 -0.000 0.000 0.260 81 Q C -0.968 175.017 176.000 -0.026 0.000 0.982 81 Q CA -0.515 55.284 55.803 -0.007 0.000 0.734 81 Q CB 1.339 30.082 28.738 0.009 0.000 1.272 81 Q HN 0.392 nan 8.270 nan 0.000 0.461 82 I N 3.227 123.777 120.570 -0.034 0.000 2.347 82 I HA 0.199 4.369 4.170 -0.000 0.000 0.294 82 I C -0.058 176.035 176.117 -0.040 0.000 1.090 82 I CA 0.119 61.391 61.300 -0.046 0.000 1.314 82 I CB -0.430 37.542 38.000 -0.047 0.000 1.423 82 I HN 0.532 nan 8.210 nan 0.000 0.503 83 M N 6.994 126.568 119.600 -0.043 0.000 2.478 83 M HA 0.534 5.014 4.480 -0.000 0.000 0.327 83 M C -0.196 176.075 176.300 -0.048 0.000 1.187 83 M CA -0.791 54.483 55.300 -0.043 0.000 1.022 83 M CB 1.835 34.411 32.600 -0.041 0.000 1.629 83 M HN 0.323 nan 8.290 nan 0.000 0.461 84 L N 1.396 122.589 121.223 -0.051 0.000 2.325 84 L HA 0.572 4.912 4.340 -0.000 0.000 0.278 84 L C -0.076 176.755 176.870 -0.064 0.000 1.023 84 L CA -0.685 54.124 54.840 -0.051 0.000 0.811 84 L CB 0.772 42.804 42.059 -0.044 0.000 1.249 84 L HN -0.086 nan 8.230 nan 0.000 0.431 85 V N 3.269 123.148 119.914 -0.058 0.000 2.385 85 V HA 0.099 4.219 4.120 -0.000 0.000 0.269 85 V C 1.204 177.259 176.094 -0.064 0.000 1.043 85 V CA -0.526 61.734 62.300 -0.067 0.000 0.906 85 V CB 0.433 32.230 31.823 -0.044 0.000 0.995 85 V HN 0.149 nan 8.190 nan 0.000 0.467 86 K N 4.207 124.556 120.400 -0.084 0.000 2.062 86 K HA 0.044 4.364 4.320 -0.000 0.000 0.205 86 K C 0.762 177.331 176.600 -0.052 0.000 1.051 86 K CA 1.100 57.348 56.287 -0.064 0.000 0.941 86 K CB 0.250 32.705 32.500 -0.076 0.000 0.719 86 K HN 0.603 nan 8.250 nan 0.000 0.440 87 K N 0.712 121.079 120.400 -0.055 0.000 2.557 87 K HA 0.122 4.442 4.320 -0.000 0.000 0.257 87 K C -1.784 174.766 176.600 -0.083 0.000 0.933 87 K CA -0.516 55.713 56.287 -0.097 0.000 0.820 87 K CB 1.821 34.245 32.500 -0.126 0.000 1.330 87 K HN -0.026 nan 8.250 nan 0.000 0.432 88 E N 3.104 123.225 120.200 -0.131 0.000 2.249 88 E HA 0.231 4.581 4.350 -0.000 0.000 0.280 88 E C -1.000 175.527 176.600 -0.121 0.000 1.016 88 E CA -0.446 55.947 56.400 -0.012 0.000 0.830 88 E CB 0.939 30.648 29.700 0.015 0.000 1.081 88 E HN 0.309 nan 8.360 nan 0.000 0.395 89 F N 3.947 124.043 119.950 0.242 0.000 2.371 89 F HA 0.226 4.753 4.527 -0.000 0.000 0.343 89 F C -1.998 174.077 175.800 0.458 0.000 1.150 89 F CA -2.089 56.117 58.000 0.343 0.000 1.220 89 F CB 0.941 40.173 39.000 0.386 0.000 1.475 89 F HN 0.195 nan 8.300 nan 0.000 0.521 90 P HA -0.086 nan 4.420 nan 0.000 0.272 90 P C -0.636 176.874 177.300 0.350 0.000 1.223 90 P CA -0.171 63.136 63.100 0.345 0.000 0.784 90 P CB 0.878 32.703 31.700 0.208 0.000 0.923 91 Y N 5.451 125.694 120.300 -0.094 0.000 2.677 91 Y HA 0.025 4.575 4.550 -0.000 0.000 0.335 91 Y C -0.935 174.823 175.900 -0.235 0.000 1.162 91 Y CA -1.776 55.944 58.100 -0.633 0.000 1.483 91 Y CB -0.227 37.795 38.460 -0.730 0.000 1.209 91 Y HN 0.338 nan 8.280 nan 0.000 0.528 92 P HA -0.188 nan 4.420 nan 0.000 0.220 92 P C 0.521 177.548 177.300 -0.456 0.000 1.144 92 P CA 1.469 64.347 63.100 -0.371 0.000 0.800 92 P CB 0.022 31.569 31.700 -0.256 0.000 0.772 93 C N -1.450 117.307 119.300 -0.906 0.000 2.492 93 C HA 0.228 4.688 4.460 -0.000 0.000 0.317 93 C C 0.964 175.929 174.990 -0.042 0.000 1.347 93 C CA -0.968 57.777 59.018 -0.456 0.000 1.759 93 C CB -2.661 24.820 27.740 -0.432 0.000 2.127 93 C HN 0.244 nan 8.230 nan 0.000 0.579 94 Y N 2.020 122.264 120.300 -0.093 0.000 2.569 94 Y HA 0.102 4.652 4.550 0.000 0.000 0.332 94 Y C 0.330 176.253 175.900 0.038 0.000 1.120 94 Y CA 0.274 58.424 58.100 0.083 0.000 1.416 94 Y CB 0.228 38.733 38.460 0.075 0.000 1.210 94 Y HN 0.267 nan 8.280 nan 0.000 0.528 95 D N 9.761 130.120 120.400 -0.068 0.000 2.485 95 D HA 0.158 4.798 4.640 -0.000 0.000 0.229 95 D C -1.793 174.239 176.300 -0.446 0.000 1.101 95 D CA -2.120 51.724 54.000 -0.260 0.000 0.906 95 D CB 1.393 42.162 40.800 -0.052 0.000 1.019 95 D HN 0.448 nan 8.370 nan 0.000 0.516 96 P HA -0.123 nan 4.420 nan 0.000 0.226 96 P C 0.963 178.149 177.300 -0.191 0.000 1.146 96 P CA 0.503 63.274 63.100 -0.549 0.000 0.773 96 P CB 0.407 31.806 31.700 -0.501 0.000 0.772 97 A N 0.250 122.965 122.820 -0.174 0.000 1.975 97 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 97 A C 2.055 179.574 177.584 -0.108 0.000 1.170 97 A CA 1.971 53.938 52.037 -0.117 0.000 0.656 97 A CB -1.162 17.780 19.000 -0.097 0.000 0.821 97 A HN 0.375 nan 8.150 nan 0.000 0.449 98 T N -5.845 108.663 114.554 -0.077 0.000 3.003 98 T HA 0.233 4.583 4.350 -0.000 0.000 0.261 98 T C 0.576 175.278 174.700 0.003 0.000 1.003 98 T CA 0.128 62.192 62.100 -0.060 0.000 0.917 98 T CB 0.116 68.979 68.868 -0.009 0.000 1.084 98 T HN 0.353 nan 8.240 nan 0.000 0.522 99 R N 1.150 121.706 120.500 0.093 0.000 3.531 99 R HA -0.121 4.219 4.340 -0.000 0.000 0.280 99 R C -0.352 176.144 176.300 0.327 0.000 1.130 99 R CA 0.638 56.927 56.100 0.314 0.000 0.757 99 R CB -2.240 28.218 30.300 0.264 0.000 1.218 99 R HN 0.768 nan 8.270 nan 0.000 0.454 100 E N 0.309 120.668 120.200 0.266 0.000 2.283 100 E HA 0.331 4.681 4.350 -0.000 0.000 0.278 100 E C 1.010 177.790 176.600 0.300 0.000 1.027 100 E CA 0.647 57.184 56.400 0.228 0.000 0.843 100 E CB 0.684 30.483 29.700 0.166 0.000 1.062 100 E HN 0.360 nan 8.360 nan 0.000 0.401 101 G N 4.452 113.359 108.800 0.178 0.000 2.249 101 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.273 101 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.273 101 G C 0.127 175.021 174.900 -0.010 0.000 1.036 101 G CA 0.522 45.637 45.100 0.025 0.000 0.824 101 G HN 0.713 nan 8.290 nan 0.000 0.504 102 D N 0.228 120.607 120.400 -0.036 0.000 2.745 102 D HA 0.274 4.913 4.640 -0.000 0.000 0.229 102 D C 0.700 176.846 176.300 -0.256 0.000 1.088 102 D CA 0.260 54.131 54.000 -0.214 0.000 1.054 102 D CB -0.596 40.228 40.800 0.041 0.000 1.132 102 D HN 0.471 nan 8.370 nan 0.000 0.464 103 L N 1.463 122.519 121.223 -0.279 0.000 2.385 103 L HA 0.486 4.826 4.340 -0.000 0.000 0.273 103 L C 0.011 176.903 176.870 0.037 0.000 0.990 103 L CA -0.873 53.881 54.840 -0.143 0.000 0.821 103 L CB 2.269 44.185 42.059 -0.239 0.000 1.279 103 L HN -0.117 nan 8.230 nan 0.000 0.412 104 K N 2.897 123.394 120.400 0.162 0.000 2.464 104 K HA 0.589 4.909 4.320 -0.000 0.000 0.253 104 K C -1.952 174.871 176.600 0.371 0.000 0.933 104 K CA -0.769 55.700 56.287 0.304 0.000 0.801 104 K CB 2.498 35.084 32.500 0.142 0.000 1.271 104 K HN 0.313 nan 8.250 nan 0.000 0.430 105 L N 4.493 126.014 121.223 0.497 0.000 2.307 105 L HA 0.486 4.826 4.340 -0.000 0.000 0.284 105 L C -0.891 176.267 176.870 0.481 0.000 1.023 105 L CA -0.535 54.578 54.840 0.454 0.000 0.810 105 L CB 1.447 43.722 42.059 0.360 0.000 1.231 105 L HN 0.558 nan 8.230 nan 0.000 0.423 106 L N 3.974 125.406 121.223 0.348 0.000 2.287 106 L HA 0.491 4.831 4.340 -0.000 0.000 0.287 106 L C -0.120 176.679 176.870 -0.119 0.000 1.022 106 L CA -0.472 54.461 54.840 0.155 0.000 0.814 106 L CB 1.506 43.611 42.059 0.077 0.000 1.217 106 L HN 0.600 nan 8.230 nan 0.000 0.420 107 Q N 4.336 123.917 119.800 -0.365 0.000 2.303 107 Q HA 0.511 4.851 4.340 -0.000 0.000 0.257 107 Q C -1.200 174.520 176.000 -0.466 0.000 0.941 107 Q CA -0.621 54.595 55.803 -0.977 0.000 0.931 107 Q CB 1.336 29.498 28.738 -0.959 0.000 1.215 107 Q HN 0.596 nan 8.270 nan 0.000 0.437 108 L N 2.846 123.803 121.223 -0.444 0.000 2.399 108 L HA 0.248 4.588 4.340 -0.000 0.000 0.266 108 L C 1.746 178.503 176.870 -0.187 0.000 1.114 108 L CA -0.351 54.349 54.840 -0.232 0.000 0.804 108 L CB 1.090 43.047 42.059 -0.171 0.000 1.146 108 L HN 0.856 nan 8.230 nan 0.000 0.451 109 T N -2.113 112.372 114.554 -0.116 0.000 2.962 109 T HA -0.058 4.292 4.350 -0.000 0.000 0.270 109 T C -0.251 174.408 174.700 -0.068 0.000 1.088 109 T CA 0.117 62.168 62.100 -0.081 0.000 1.127 109 T CB 0.088 68.923 68.868 -0.056 0.000 0.883 109 T HN 0.424 nan 8.240 nan 0.000 0.493 110 E N -0.162 119.996 120.200 -0.070 0.000 2.356 110 E HA 0.232 nan 4.350 nan 0.000 0.275 110 E C -1.001 175.569 176.600 -0.050 0.000 0.904 110 E CA -0.656 55.715 56.400 -0.049 0.000 0.757 110 E CB 2.117 31.798 29.700 -0.032 0.000 1.232 110 E HN -0.226 8.045 8.360 -0.082 0.041 0.442 111 K N 0.930 121.312 120.400 -0.030 0.000 2.436 111 K HA 0.235 4.555 4.320 -0.000 0.000 0.275 111 K C 0.284 176.880 176.600 -0.006 0.000 0.999 111 K CA 0.139 56.418 56.287 -0.014 0.000 0.980 111 K CB 0.365 32.869 32.500 0.007 0.000 0.919 111 K HN 0.439 nan 8.250 nan 0.000 0.484 112 A N 3.089 125.911 122.820 0.004 0.000 2.366 112 A HA 0.129 4.449 4.320 -0.000 0.000 0.249 112 A C -0.379 177.216 177.584 0.018 0.000 1.084 112 A CA -0.281 51.763 52.037 0.011 0.000 0.794 112 A CB 0.338 19.352 19.000 0.023 0.000 1.034 112 A HN 0.497 nan 8.150 nan 0.000 0.491 113 K N 2.287 122.699 120.400 0.020 0.000 2.268 113 K HA 0.284 4.604 4.320 -0.000 0.000 0.276 113 K C -0.449 176.165 176.600 0.024 0.000 1.080 113 K CA -0.353 55.946 56.287 0.020 0.000 0.910 113 K CB 0.448 32.959 32.500 0.020 0.000 1.163 113 K HN 0.468 nan 8.250 nan 0.000 0.465 114 I N 3.730 124.312 120.570 0.020 0.000 2.618 114 I HA -0.034 4.136 4.170 -0.000 0.000 0.284 114 I C 0.708 176.820 176.117 -0.008 0.000 1.146 114 I CA 0.353 61.661 61.300 0.014 0.000 1.425 114 I CB -0.531 37.480 38.000 0.017 0.000 1.383 114 I HN 0.723 nan 8.210 nan 0.000 0.562 115 N N 4.175 122.857 118.700 -0.031 0.000 3.441 115 N HA 0.153 4.893 4.740 -0.000 0.000 0.313 115 N C 0.125 175.520 175.510 -0.191 0.000 1.526 115 N CA -0.836 52.155 53.050 -0.098 0.000 0.871 115 N CB 0.721 39.159 38.487 -0.082 0.000 1.779 115 N HN 0.293 nan 8.380 nan 0.000 0.529 116 K N -1.122 119.030 120.400 -0.414 0.000 2.211 116 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 116 K C 0.272 176.563 176.600 -0.516 0.000 1.047 116 K CA 1.525 57.476 56.287 -0.559 0.000 0.935 116 K CB -0.257 31.718 32.500 -0.874 0.000 0.728 116 K HN 0.594 nan 8.250 nan 0.000 0.452 117 Y N -1.141 119.153 120.300 -0.011 0.000 2.458 117 Y HA 0.192 4.741 4.550 -0.001 0.000 0.254 117 Y C 0.005 175.927 175.900 0.037 0.000 1.120 117 Y CA -0.757 57.349 58.100 0.010 0.000 1.282 117 Y CB 1.170 39.592 38.460 -0.063 0.000 1.109 117 Y HN -0.259 nan 8.280 nan 0.000 0.526 118 V N 1.847 121.821 119.914 0.101 0.000 2.380 118 V HA 0.307 4.427 4.120 -0.000 0.000 0.272 118 V C -0.210 175.912 176.094 0.046 0.000 1.011 118 V CA -0.604 61.747 62.300 0.085 0.000 0.826 118 V CB 0.852 32.726 31.823 0.085 0.000 1.040 118 V HN 0.291 nan 8.190 nan 0.000 0.441 119 T N 1.778 116.364 114.554 0.053 0.000 2.926 119 T HA 0.786 5.136 4.350 -0.000 0.000 0.289 119 T C -0.384 174.338 174.700 0.038 0.000 1.054 119 T CA -0.767 61.354 62.100 0.035 0.000 1.015 119 T CB 2.114 70.998 68.868 0.027 0.000 1.167 119 T HN 0.203 nan 8.240 nan 0.000 0.526 120 I N 1.471 122.025 120.570 -0.025 0.000 2.396 120 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 120 I C -0.522 175.428 176.117 -0.280 0.000 0.999 120 I CA -1.003 60.250 61.300 -0.078 0.000 1.310 120 I CB 1.443 39.428 38.000 -0.025 0.000 1.404 120 I HN 0.470 nan 8.210 nan 0.000 0.496 121 L N 7.332 128.420 121.223 -0.226 0.000 2.257 121 L HA 0.336 4.676 4.340 -0.000 0.000 0.290 121 L C -0.174 176.575 176.870 -0.202 0.000 1.044 121 L CA -0.158 54.450 54.840 -0.386 0.000 0.810 121 L CB 0.109 41.850 42.059 -0.531 0.000 1.193 121 L HN 0.403 nan 8.230 nan 0.000 0.425 122 H N 5.376 124.435 119.070 -0.019 0.000 2.732 122 H HA 0.221 4.777 4.556 -0.000 0.000 0.351 122 H C 0.015 175.419 175.328 0.127 0.000 1.090 122 H CA -0.338 55.735 56.048 0.042 0.000 1.431 122 H CB 0.809 30.577 29.762 0.010 0.000 1.447 122 H HN 0.582 nan 8.280 nan 0.000 0.582 123 L N 4.182 125.552 121.223 0.245 0.000 2.464 123 L HA 0.154 4.494 4.340 -0.000 0.000 0.264 123 L C -1.661 175.250 176.870 0.068 0.000 1.199 123 L CA -1.717 53.208 54.840 0.142 0.000 0.818 123 L CB 0.078 42.161 42.059 0.040 0.000 1.102 123 L HN 0.396 nan 8.230 nan 0.000 0.473 124 P HA 0.088 nan 4.420 nan 0.000 0.271 124 P C -0.215 177.069 177.300 -0.027 0.000 1.218 124 P CA -0.380 62.707 63.100 -0.021 0.000 0.780 124 P CB 0.620 32.278 31.700 -0.070 0.000 0.901 125 K N 1.639 122.026 120.400 -0.022 0.000 2.167 125 K HA -0.022 4.298 4.320 -0.000 0.000 0.203 125 K C 0.718 177.300 176.600 -0.030 0.000 1.052 125 K CA 1.337 57.607 56.287 -0.028 0.000 0.956 125 K CB -0.005 32.479 32.500 -0.026 0.000 0.735 125 K HN 0.567 nan 8.250 nan 0.000 0.451 126 K N -0.488 119.894 120.400 -0.030 0.000 2.378 126 K HA 0.424 4.744 4.320 -0.000 0.000 0.252 126 K C -0.098 176.480 176.600 -0.036 0.000 0.931 126 K CA -0.692 55.577 56.287 -0.030 0.000 0.794 126 K CB 1.952 34.437 32.500 -0.025 0.000 1.181 126 K HN -0.107 nan 8.250 nan 0.000 0.425 127 G N 3.563 112.341 108.800 -0.037 0.000 3.343 127 G HA2 0.157 4.117 3.960 -0.000 0.000 0.279 127 G HA3 0.157 4.117 3.960 -0.000 0.000 0.279 127 G C -0.845 174.033 174.900 -0.037 0.000 0.919 127 G CA -0.402 44.673 45.100 -0.042 0.000 1.812 127 G HN 0.776 nan 8.290 nan 0.000 0.584 128 D N -0.064 120.316 120.400 -0.033 0.000 2.217 128 D HA 0.389 5.029 4.640 -0.000 0.000 0.248 128 D C -0.014 176.271 176.300 -0.025 0.000 1.008 128 D CA -0.914 53.070 54.000 -0.027 0.000 0.914 128 D CB 1.405 42.191 40.800 -0.023 0.000 1.182 128 D HN 0.060 nan 8.370 nan 0.000 0.451 129 D N -0.181 120.207 120.400 -0.020 0.000 2.354 129 D HA 0.150 4.790 4.640 -0.000 0.000 0.238 129 D C -0.746 175.545 176.300 -0.016 0.000 1.250 129 D CA -0.238 53.753 54.000 -0.016 0.000 0.911 129 D CB 0.809 41.602 40.800 -0.012 0.000 1.163 129 D HN 0.174 nan 8.370 nan 0.000 0.456 130 V N 3.000 122.905 119.914 -0.015 0.000 2.328 130 V HA 0.170 4.290 4.120 -0.000 0.000 0.278 130 V C 0.487 176.573 176.094 -0.014 0.000 1.021 130 V CA -0.909 61.381 62.300 -0.017 0.000 0.838 130 V CB 0.983 32.792 31.823 -0.024 0.000 0.999 130 V HN 0.509 nan 8.190 nan 0.000 0.447 131 K N 6.158 126.550 120.400 -0.013 0.000 2.561 131 K HA 0.051 4.371 4.320 -0.000 0.000 0.280 131 K C -2.363 174.230 176.600 -0.011 0.000 0.975 131 K CA -0.889 55.392 56.287 -0.011 0.000 1.024 131 K CB 0.497 32.991 32.500 -0.010 0.000 0.883 131 K HN 0.350 nan 8.250 nan 0.000 0.496 132 P HA 0.002 nan 4.420 nan 0.000 0.266 132 P C 0.168 177.463 177.300 -0.008 0.000 1.195 132 P CA 0.842 63.937 63.100 -0.009 0.000 0.768 132 P CB 0.761 32.456 31.700 -0.009 0.000 0.838 133 G N 1.275 110.071 108.800 -0.007 0.000 2.195 133 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.246 133 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.246 133 G C 0.378 175.273 174.900 -0.009 0.000 0.984 133 G CA 0.049 45.146 45.100 -0.005 0.000 0.633 133 G HN 0.594 nan 8.290 nan 0.000 0.525 134 T N 2.128 116.674 114.554 -0.013 0.000 2.930 134 T HA 0.521 4.871 4.350 -0.000 0.000 0.306 134 T C 0.582 175.269 174.700 -0.022 0.000 1.045 134 T CA 0.351 62.441 62.100 -0.017 0.000 1.134 134 T CB 0.898 69.754 68.868 -0.021 0.000 0.961 134 T HN 0.187 nan 8.240 nan 0.000 0.545 135 M N 2.557 122.145 119.600 -0.021 0.000 2.216 135 M HA 0.391 4.871 4.480 -0.000 0.000 0.356 135 M C -0.459 175.819 176.300 -0.037 0.000 1.205 135 M CA -0.178 55.107 55.300 -0.024 0.000 1.122 135 M CB 0.210 32.801 32.600 -0.016 0.000 1.571 135 M HN 0.708 nan 8.290 nan 0.000 0.464 136 c N 1.364 119.933 118.600 -0.051 0.000 3.171 136 c HA 0.716 5.286 4.570 -0.000 0.000 0.308 136 c C -0.857 173.191 174.090 -0.071 0.000 1.334 136 c CA -1.131 55.154 56.329 -0.074 0.000 1.473 136 c CB 2.508 44.939 42.510 -0.131 0.000 1.866 136 c HN 0.755 nan 8.230 nan 0.000 0.465 137 Q N 0.331 120.089 119.800 -0.071 0.000 2.451 137 Q HA 0.845 5.185 4.340 -0.000 0.000 0.281 137 Q C -1.706 174.259 176.000 -0.057 0.000 1.099 137 Q CA -0.712 55.062 55.803 -0.049 0.000 0.806 137 Q CB 2.644 31.371 28.738 -0.019 0.000 1.419 137 Q HN 0.523 nan 8.270 nan 0.000 0.427 138 V N 0.298 120.193 119.914 -0.032 0.000 2.668 138 V HA 0.749 4.869 4.120 -0.000 0.000 0.304 138 V C -0.965 175.119 176.094 -0.017 0.000 1.071 138 V CA -0.728 61.570 62.300 -0.003 0.000 0.894 138 V CB 1.569 33.426 31.823 0.058 0.000 1.008 138 V HN 0.909 nan 8.190 nan 0.000 0.425 139 A N 2.814 125.610 122.820 -0.041 0.000 2.350 139 A HA 1.098 5.418 4.320 -0.000 0.000 0.318 139 A C 0.159 177.640 177.584 -0.172 0.000 1.132 139 A CA -0.154 51.797 52.037 -0.144 0.000 0.811 139 A CB 2.022 20.894 19.000 -0.214 0.000 1.313 139 A HN 1.934 nan 8.150 nan 0.000 0.454 140 G N -1.557 107.044 108.800 -0.332 0.000 2.325 140 G HA2 0.356 4.316 3.960 -0.000 0.000 0.297 140 G HA3 0.356 4.316 3.960 -0.000 0.000 0.297 140 G C -0.628 174.052 174.900 -0.367 0.000 1.448 140 G CA -0.628 44.302 45.100 -0.283 0.000 0.838 140 G HN 0.707 nan 8.290 nan 0.000 0.579 141 W N 1.107 122.365 121.300 -0.070 0.000 3.330 141 W HA 0.324 4.984 4.660 -0.000 0.000 0.348 141 W C 1.308 177.818 176.519 -0.015 0.000 1.205 141 W CA 0.073 57.361 57.345 -0.095 0.000 1.841 141 W CB 0.639 29.978 29.460 -0.202 0.000 1.084 141 W HN 0.833 nan 8.180 nan 0.000 0.665 142 G N 1.758 110.669 108.800 0.185 0.000 2.712 142 G HA2 0.123 4.083 3.960 -0.000 0.000 0.258 142 G HA3 0.123 4.083 3.960 -0.000 0.000 0.258 142 G C 0.421 175.452 174.900 0.218 0.000 1.241 142 G CA -0.598 44.628 45.100 0.211 0.000 0.923 142 G HN 0.190 nan 8.290 nan 0.000 0.548 143 R N -1.658 118.972 120.500 0.216 0.000 2.774 143 R HA 0.480 4.820 4.340 -0.000 0.000 0.269 143 R C 0.218 176.592 176.300 0.123 0.000 1.068 143 R CA 0.149 56.354 56.100 0.175 0.000 1.180 143 R CB 0.134 30.520 30.300 0.143 0.000 1.077 143 R HN 0.573 nan 8.270 nan 0.000 0.513 144 T N -3.769 110.852 114.554 0.112 0.000 2.807 144 T HA 0.125 4.475 4.350 -0.000 0.000 0.277 144 T C 0.831 175.619 174.700 0.146 0.000 1.006 144 T CA -0.749 61.415 62.100 0.106 0.000 1.006 144 T CB 1.135 70.058 68.868 0.091 0.000 1.274 144 T HN 0.809 nan 8.240 nan 0.000 0.569 145 H N -0.177 118.911 119.070 0.030 0.000 2.560 145 H HA 0.010 4.566 4.556 -0.000 0.000 0.283 145 H C 1.654 176.993 175.328 0.019 0.000 1.028 145 H CA 0.666 56.728 56.048 0.023 0.000 1.221 145 H CB 0.022 29.796 29.762 0.019 0.000 1.363 145 H HN 0.549 nan 8.280 nan 0.000 0.594 146 N N -0.551 118.213 118.700 0.106 0.000 2.084 146 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 146 N C 1.159 176.684 175.510 0.026 0.000 1.078 146 N CA 1.859 54.925 53.050 0.026 0.000 0.877 146 N CB 0.110 38.614 38.487 0.028 0.000 1.051 146 N HN 0.308 nan 8.380 nan 0.000 0.440 147 S N -1.573 114.145 115.700 0.030 0.000 1.853 147 S HA 0.171 4.641 4.470 -0.000 0.000 0.218 147 S C 0.029 174.628 174.600 -0.002 0.000 0.823 147 S CA -0.116 58.093 58.200 0.015 0.000 1.614 147 S CB -0.569 62.629 63.200 -0.004 0.000 1.088 147 S HN 0.446 nan 8.310 nan 0.000 0.475 148 A N 2.801 125.622 122.820 0.002 0.000 2.586 148 A HA 0.561 4.881 4.320 -0.000 0.000 0.231 148 A C 0.869 178.419 177.584 -0.058 0.000 1.055 148 A CA 0.596 52.618 52.037 -0.025 0.000 0.756 148 A CB -0.259 18.754 19.000 0.022 0.000 0.988 148 A HN 0.681 nan 8.150 nan 0.000 0.509 152 S N 0.761 116.713 115.700 0.420 0.000 2.565 152 S HA 0.090 4.560 4.470 -0.000 0.000 0.276 152 S C 0.598 175.388 174.600 0.317 0.000 1.326 152 S CA 0.514 58.876 58.200 0.270 0.000 1.045 152 S CB 0.697 63.969 63.200 0.120 0.000 0.918 152 S HN 0.576 nan 8.310 nan 0.000 0.505 153 D N 2.018 122.559 120.400 0.236 0.000 2.240 153 D HA -0.010 4.630 4.640 -0.000 0.000 0.206 153 D C 0.455 176.867 176.300 0.188 0.000 0.963 153 D CA 0.736 54.859 54.000 0.204 0.000 0.863 153 D CB 0.274 41.163 40.800 0.148 0.000 0.973 153 D HN 0.692 nan 8.370 nan 0.000 0.501 154 T N -0.719 113.857 114.554 0.037 0.000 2.859 154 T HA 0.397 4.747 4.350 -0.000 0.000 0.281 154 T C 0.394 174.797 174.700 -0.495 0.000 1.005 154 T CA -0.860 61.085 62.100 -0.259 0.000 1.025 154 T CB 2.100 70.770 68.868 -0.330 0.000 0.977 154 T HN 0.001 nan 8.240 nan 0.000 0.458 155 L N 2.876 123.561 121.223 -0.895 0.000 2.601 155 L HA 0.181 4.521 4.340 -0.000 0.000 0.277 155 L C 0.493 177.007 176.870 -0.593 0.000 1.219 155 L CA 0.292 54.467 54.840 -1.108 0.000 0.915 155 L CB 0.124 41.653 42.059 -0.884 0.000 1.160 155 L HN 0.718 nan 8.230 nan 0.000 0.494 156 R N 3.920 124.115 120.500 -0.508 0.000 2.892 156 R HA 0.578 4.918 4.340 -0.000 0.000 0.265 156 R C -1.200 174.968 176.300 -0.221 0.000 1.025 156 R CA -0.799 55.146 56.100 -0.258 0.000 0.982 156 R CB 2.347 32.552 30.300 -0.159 0.000 1.185 156 R HN 0.576 nan 8.270 nan 0.000 0.484 157 E N 0.955 121.078 120.200 -0.128 0.000 2.390 157 E HA 0.456 4.806 4.350 -0.000 0.000 0.277 157 E C -1.946 174.627 176.600 -0.046 0.000 0.939 157 E CA -0.785 55.561 56.400 -0.091 0.000 0.769 157 E CB 2.779 32.426 29.700 -0.089 0.000 1.251 157 E HN 0.231 nan 8.360 nan 0.000 0.450 158 V N 3.059 122.957 119.914 -0.027 0.000 2.789 158 V HA 0.489 4.609 4.120 -0.000 0.000 0.311 158 V C -1.526 174.562 176.094 -0.010 0.000 1.073 158 V CA -0.761 61.533 62.300 -0.010 0.000 0.921 158 V CB 2.162 33.989 31.823 0.006 0.000 1.009 158 V HN 0.728 nan 8.190 nan 0.000 0.426 159 N N 5.324 124.020 118.700 -0.007 0.000 2.419 159 N HA 0.575 5.315 4.740 -0.000 0.000 0.264 159 N C -0.699 174.807 175.510 -0.006 0.000 1.031 159 N CA -0.013 53.031 53.050 -0.010 0.000 0.951 159 N CB 1.491 39.974 38.487 -0.007 0.000 1.101 159 N HN 0.684 nan 8.380 nan 0.000 0.488 160 I N -1.675 118.885 120.570 -0.016 0.000 3.264 160 I HA 0.593 4.763 4.170 -0.000 0.000 0.315 160 I C 0.144 176.249 176.117 -0.020 0.000 1.154 160 I CA -0.962 60.334 61.300 -0.008 0.000 0.962 160 I CB 1.775 39.779 38.000 0.008 0.000 1.265 160 I HN 0.178 nan 8.210 nan 0.000 0.463 161 T N 2.187 116.737 114.554 -0.006 0.000 2.861 161 T HA 0.710 5.060 4.350 -0.000 0.000 0.287 161 T C -0.438 174.260 174.700 -0.004 0.000 1.003 161 T CA -0.685 61.409 62.100 -0.010 0.000 0.977 161 T CB 0.736 69.604 68.868 -0.000 0.000 0.996 161 T HN 0.886 nan 8.240 nan 0.000 0.448 162 I N 4.496 125.056 120.570 -0.016 0.000 2.618 162 I HA 0.404 4.574 4.170 -0.000 0.000 0.284 162 I C -0.338 175.783 176.117 0.006 0.000 1.146 162 I CA -0.210 61.087 61.300 -0.004 0.000 1.425 162 I CB 0.178 38.168 38.000 -0.016 0.000 1.383 162 I HN 0.423 nan 8.210 nan 0.000 0.562 163 I N 5.231 125.812 120.570 0.017 0.000 2.396 163 I HA 0.175 4.345 4.170 -0.000 0.000 0.292 163 I C 0.528 176.633 176.117 -0.020 0.000 0.999 163 I CA -0.091 61.204 61.300 -0.007 0.000 1.310 163 I CB 0.562 38.550 38.000 -0.019 0.000 1.404 163 I HN 0.746 nan 8.210 nan 0.000 0.496 164 D N 5.180 125.559 120.400 -0.034 0.000 2.531 164 D HA -0.096 4.544 4.640 -0.000 0.000 0.239 164 D C 1.369 177.649 176.300 -0.032 0.000 1.144 164 D CA 0.267 54.250 54.000 -0.028 0.000 0.869 164 D CB 0.934 41.716 40.800 -0.030 0.000 1.160 164 D HN 0.518 nan 8.370 nan 0.000 0.484 165 R N 3.835 124.327 120.500 -0.013 0.000 2.117 165 R HA -0.211 4.129 4.340 -0.000 0.000 0.243 165 R C 1.672 177.970 176.300 -0.004 0.000 1.143 165 R CA 1.604 57.702 56.100 -0.004 0.000 0.968 165 R CB 0.157 30.458 30.300 0.002 0.000 0.863 165 R HN 0.432 nan 8.270 nan 0.000 0.444 166 K N -0.395 119.999 120.400 -0.010 0.000 2.057 166 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 166 K C 1.998 178.587 176.600 -0.018 0.000 1.049 166 K CA 1.600 57.884 56.287 -0.004 0.000 0.931 166 K CB -0.023 32.475 32.500 -0.004 0.000 0.714 166 K HN 0.043 nan 8.250 nan 0.000 0.440 167 V N 1.646 121.522 119.914 -0.062 0.000 2.427 167 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 167 V C 2.267 178.191 176.094 -0.283 0.000 1.051 167 V CA 1.638 63.849 62.300 -0.149 0.000 1.048 167 V CB -0.683 31.026 31.823 -0.190 0.000 0.666 167 V HN 0.542 nan 8.190 nan 0.000 0.456 168 c N -0.889 117.603 118.600 -0.179 0.000 2.578 168 c HA 0.281 4.851 4.570 -0.000 0.000 0.285 168 c C 1.154 175.364 174.090 0.199 0.000 1.297 168 c CA -0.601 55.704 56.329 -0.041 0.000 1.690 168 c CB -1.860 40.718 42.510 0.112 0.000 1.773 168 c HN 0.491 nan 8.230 nan 0.000 0.594 169 N N 1.902 120.668 118.700 0.111 0.000 2.458 169 N HA 0.077 4.817 4.740 -0.000 0.000 0.274 169 N C 0.121 175.707 175.510 0.126 0.000 1.242 169 N CA -0.009 53.123 53.050 0.138 0.000 0.904 169 N CB -0.248 38.287 38.487 0.081 0.000 1.206 169 N HN 0.368 nan 8.380 nan 0.000 0.510 170 N N 0.370 119.124 118.700 0.090 0.000 2.339 170 N HA -0.251 4.489 4.740 -0.000 0.000 0.233 170 N C 0.101 175.398 175.510 -0.354 0.000 1.347 170 N CA 1.627 54.634 53.050 -0.072 0.000 0.817 170 N CB -0.359 38.106 38.487 -0.036 0.000 1.269 170 N HN 0.632 nan 8.380 nan 0.000 0.608 171 H N -3.062 115.985 119.070 -0.038 0.000 4.265 171 H HA 0.398 4.954 4.556 -0.000 0.000 0.401 171 H C 0.329 175.573 175.328 -0.140 0.000 1.309 171 H CA -0.533 55.451 56.048 -0.107 0.000 0.947 171 H CB -0.326 29.422 29.762 -0.023 0.000 0.953 171 H HN -0.074 nan 8.280 nan 0.000 0.744 172 Y N 0.901 121.330 120.300 0.214 0.000 2.360 172 Y HA -0.051 4.499 4.550 -0.000 0.000 0.433 172 Y C 1.123 177.082 175.900 0.098 0.000 1.305 172 Y CA 0.981 59.165 58.100 0.140 0.000 1.980 172 Y CB -0.006 38.549 38.460 0.160 0.000 1.700 172 Y HN 0.536 nan 8.280 nan 0.000 0.700 173 N N 1.357 120.134 118.700 0.129 0.000 2.586 173 N HA -0.137 4.603 4.740 -0.000 0.000 0.282 173 N C -2.779 172.827 175.510 0.161 0.000 1.171 173 N CA 0.004 53.115 53.050 0.103 0.000 0.733 173 N CB -0.573 37.961 38.487 0.077 0.000 0.910 173 N HN 0.430 nan 8.380 nan 0.000 0.548 174 P HA 0.345 nan 4.420 nan 0.000 0.284 174 P C -0.253 177.092 177.300 0.076 0.000 1.292 174 P CA -0.688 62.434 63.100 0.037 0.000 0.800 174 P CB 0.813 32.480 31.700 -0.054 0.000 1.188 175 V N 0.877 120.822 119.914 0.052 0.000 2.583 175 V HA 0.056 4.176 4.120 -0.000 0.000 0.287 175 V C 0.566 176.689 176.094 0.049 0.000 1.051 175 V CA -0.141 62.193 62.300 0.057 0.000 1.010 175 V CB 0.402 32.250 31.823 0.042 0.000 0.988 175 V HN 0.298 nan 8.190 nan 0.000 0.478 176 I N 4.985 125.579 120.570 0.041 0.000 2.291 176 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 176 I C 1.012 177.143 176.117 0.024 0.000 1.050 176 I CA 0.496 61.806 61.300 0.016 0.000 1.245 176 I CB 0.751 38.741 38.000 -0.016 0.000 1.405 176 I HN 0.687 nan 8.210 nan 0.000 0.478 177 G N 5.010 113.829 108.800 0.032 0.000 2.570 177 G HA2 0.230 4.190 3.960 -0.000 0.000 0.276 177 G HA3 0.230 4.190 3.960 -0.000 0.000 0.276 177 G C 0.761 175.674 174.900 0.022 0.000 1.346 177 G CA -0.495 44.623 45.100 0.030 0.000 1.034 177 G HN 0.552 nan 8.290 nan 0.000 0.512 178 M N 0.157 119.767 119.600 0.016 0.000 2.619 178 M HA 0.063 4.543 4.480 -0.000 0.000 0.251 178 M C 1.201 177.506 176.300 0.009 0.000 1.106 178 M CA 0.369 55.673 55.300 0.007 0.000 1.086 178 M CB 0.097 32.695 32.600 -0.003 0.000 1.465 178 M HN 0.370 nan 8.290 nan 0.000 0.506 179 N N 0.166 118.884 118.700 0.029 0.000 2.279 179 N HA 0.259 4.999 4.740 -0.000 0.000 0.226 179 N C -0.580 174.990 175.510 0.100 0.000 1.126 179 N CA 0.309 53.400 53.050 0.068 0.000 0.846 179 N CB 0.614 39.159 38.487 0.096 0.000 1.050 179 N HN 0.341 nan 8.380 nan 0.000 0.502 180 M N 0.144 119.772 119.600 0.047 0.000 2.631 180 M HA 0.484 4.964 4.480 -0.000 0.000 0.288 180 M C -0.786 175.523 176.300 0.015 0.000 1.260 180 M CA -1.083 54.230 55.300 0.021 0.000 0.842 180 M CB 2.859 35.449 32.600 -0.016 0.000 1.743 180 M HN -0.264 nan 8.290 nan 0.000 0.461 181 V N -2.161 117.767 119.914 0.023 0.000 3.147 181 V HA 0.744 4.864 4.120 -0.000 0.000 0.306 181 V C -1.284 174.861 176.094 0.085 0.000 1.209 181 V CA -0.902 61.425 62.300 0.044 0.000 1.023 181 V CB 1.600 33.453 31.823 0.050 0.000 1.059 181 V HN 1.030 nan 8.190 nan 0.000 0.435 182 c N 2.014 120.664 118.600 0.083 0.000 2.456 182 c HA 1.026 5.596 4.570 -0.000 0.000 0.325 182 c C 0.457 174.639 174.090 0.154 0.000 1.217 182 c CA 0.224 56.632 56.329 0.132 0.000 1.687 182 c CB 0.654 43.225 42.510 0.100 0.000 2.270 182 c HN 1.506 nan 8.230 nan 0.000 0.499 183 A N 1.840 124.810 122.820 0.250 0.000 2.488 183 A HA 0.962 5.282 4.320 -0.000 0.000 0.298 183 A C -0.079 177.615 177.584 0.184 0.000 1.044 183 A CA 0.396 52.519 52.037 0.144 0.000 0.693 183 A CB 1.269 20.251 19.000 -0.029 0.000 1.272 183 A HN 1.647 nan 8.150 nan 0.000 0.402 184 G N -0.129 108.734 108.800 0.105 0.000 2.570 184 G HA2 0.598 4.558 3.960 -0.000 0.000 0.072 184 G HA3 0.598 4.558 3.960 -0.000 0.000 0.072 184 G C -0.386 174.552 174.900 0.064 0.000 1.030 184 G CA 0.760 45.919 45.100 0.098 0.000 1.277 184 G HN 2.136 nan 8.290 nan 0.000 0.559 185 S N -0.903 114.838 115.700 0.069 0.000 2.562 185 S HA 0.458 4.928 4.470 -0.000 0.000 0.274 185 S C 0.682 175.325 174.600 0.071 0.000 1.160 185 S CA -0.347 57.886 58.200 0.054 0.000 0.933 185 S CB 1.178 64.399 63.200 0.035 0.000 1.100 185 S HN 0.715 nan 8.310 nan 0.000 0.468 186 L N 3.601 124.870 121.223 0.075 0.000 2.353 186 L HA -0.007 4.333 4.340 -0.000 0.000 0.220 186 L C 2.505 179.408 176.870 0.055 0.000 1.133 186 L CA 0.968 55.868 54.840 0.101 0.000 0.798 186 L CB -0.259 41.854 42.059 0.090 0.000 0.922 186 L HN 0.635 nan 8.230 nan 0.000 0.445 187 R N -0.258 120.263 120.500 0.035 0.000 2.051 187 R HA 0.200 4.540 4.340 -0.000 0.000 0.218 187 R C -0.100 176.203 176.300 0.004 0.000 1.188 187 R CA -0.219 55.890 56.100 0.016 0.000 0.992 187 R CB 0.228 30.538 30.300 0.017 0.000 0.883 187 R HN 0.075 nan 8.270 nan 0.000 0.444 188 R N 1.549 122.046 120.500 -0.006 0.000 1.654 188 R HA -0.151 4.189 4.340 -0.000 0.000 0.396 188 R C -1.470 174.850 176.300 0.033 0.000 1.258 188 R CA 0.465 56.573 56.100 0.013 0.000 1.036 188 R CB -0.993 29.318 30.300 0.019 0.000 3.126 188 R HN 0.408 nan 8.270 nan 0.000 0.490 189 D N 0.290 120.715 120.400 0.041 0.000 2.742 189 D HA 0.234 4.874 4.640 -0.000 0.000 0.262 189 D C -1.166 175.188 176.300 0.089 0.000 1.240 189 D CA 0.090 54.138 54.000 0.081 0.000 0.752 189 D CB 1.459 42.295 40.800 0.060 0.000 1.290 189 D HN 0.330 nan 8.370 nan 0.000 0.420 190 S N 0.060 115.842 115.700 0.136 0.000 2.525 190 S HA 0.713 5.183 4.470 -0.000 0.000 0.278 190 S C 0.108 174.759 174.600 0.084 0.000 1.234 190 S CA -0.573 57.701 58.200 0.122 0.000 1.058 190 S CB 0.567 63.881 63.200 0.190 0.000 0.983 190 S HN 0.535 nan 8.310 nan 0.000 0.495 191 c N 2.327 120.979 118.600 0.087 0.000 2.423 191 c HA 0.569 5.139 4.570 -0.000 0.000 0.378 191 c C 0.858 175.018 174.090 0.118 0.000 1.244 191 c CA -0.848 55.536 56.329 0.093 0.000 1.978 191 c CB 0.478 43.043 42.510 0.090 0.000 2.252 191 c HN 1.046 nan 8.230 nan 0.000 0.526 192 N N 0.135 118.912 118.700 0.128 0.000 2.357 192 N HA 0.367 5.107 4.740 -0.000 0.000 0.257 192 N C 0.937 176.557 175.510 0.183 0.000 1.250 192 N CA 1.907 55.051 53.050 0.155 0.000 0.862 192 N CB 0.178 38.752 38.487 0.145 0.000 1.066 192 N HN 1.076 nan 8.380 nan 0.000 0.468 193 G N 2.923 111.835 108.800 0.188 0.000 2.284 193 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 193 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 193 G C 0.522 175.513 174.900 0.152 0.000 1.009 193 G CA 0.252 45.459 45.100 0.180 0.000 0.625 193 G HN 0.635 nan 8.290 nan 0.000 0.501 194 D N 1.559 122.046 120.400 0.146 0.000 2.349 194 D HA 0.216 4.856 4.640 -0.000 0.000 0.224 194 D C 1.098 177.474 176.300 0.127 0.000 1.029 194 D CA 0.642 54.720 54.000 0.130 0.000 0.879 194 D CB 0.212 41.079 40.800 0.113 0.000 0.906 194 D HN 0.368 nan 8.370 nan 0.000 0.528 195 S N -0.367 115.414 115.700 0.134 0.000 2.552 195 S HA 0.324 4.794 4.470 -0.000 0.000 0.289 195 S C 1.587 176.219 174.600 0.054 0.000 1.304 195 S CA 0.584 58.856 58.200 0.120 0.000 1.063 195 S CB 1.169 64.480 63.200 0.186 0.000 0.848 195 S HN 0.468 nan 8.310 nan 0.000 0.499 196 G N 2.290 111.123 108.800 0.056 0.000 2.234 196 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.235 196 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.235 196 G C 0.357 175.325 174.900 0.114 0.000 0.997 196 G CA 0.162 45.295 45.100 0.056 0.000 0.623 196 G HN 0.902 nan 8.290 nan 0.000 0.514 197 S N 3.295 119.072 115.700 0.129 0.000 2.549 197 S HA 0.472 4.942 4.470 -0.000 0.000 0.286 197 S C -1.583 173.114 174.600 0.162 0.000 1.314 197 S CA -0.207 58.072 58.200 0.133 0.000 1.062 197 S CB 0.845 64.118 63.200 0.123 0.000 0.865 197 S HN 0.402 nan 8.310 nan 0.000 0.498 198 P HA 0.148 nan 4.420 nan 0.000 0.271 198 P C -0.860 176.499 177.300 0.100 0.000 1.216 198 P CA -0.532 62.600 63.100 0.054 0.000 0.776 198 P CB 0.566 31.996 31.700 -0.450 0.000 0.881 199 L N 4.651 126.003 121.223 0.215 0.000 2.272 199 L HA 0.367 4.707 4.340 -0.000 0.000 0.289 199 L C -0.893 176.023 176.870 0.077 0.000 1.032 199 L CA -0.355 54.497 54.840 0.020 0.000 0.810 199 L CB 0.455 42.418 42.059 -0.160 0.000 1.205 199 L HN 0.179 nan 8.230 nan 0.000 0.422 200 L N 5.380 126.592 121.223 -0.017 0.000 2.322 200 L HA 0.498 4.838 4.340 -0.000 0.000 0.281 200 L C -0.992 175.857 176.870 -0.035 0.000 1.014 200 L CA -0.336 54.498 54.840 -0.010 0.000 0.815 200 L CB 1.385 43.417 42.059 -0.045 0.000 1.247 200 L HN 0.702 nan 8.230 nan 0.000 0.421 201 c N 3.242 121.831 118.600 -0.019 0.000 2.397 201 c HA 0.624 5.194 4.570 -0.000 0.000 0.325 201 c C -0.191 173.888 174.090 -0.017 0.000 1.201 201 c CA -0.716 55.595 56.329 -0.030 0.000 1.377 201 c CB 1.201 43.688 42.510 -0.038 0.000 2.038 201 c HN 0.929 nan 8.230 nan 0.000 0.457 208 V N 1.151 121.062 119.914 -0.005 0.000 2.513 208 V HA 0.738 4.858 4.120 -0.000 0.000 0.299 208 V C -0.297 175.847 176.094 0.083 0.000 1.035 208 V CA -1.336 60.979 62.300 0.024 0.000 0.889 208 V CB 1.555 33.393 31.823 0.025 0.000 0.988 208 V HN 0.267 nan 8.190 nan 0.000 0.440 209 F N 7.262 127.149 119.950 -0.105 0.000 2.571 209 F HA 0.265 4.792 4.527 0.000 0.000 0.390 209 F C 1.103 176.867 175.800 -0.060 0.000 1.043 209 F CA -0.134 57.805 58.000 -0.101 0.000 1.164 209 F CB 0.434 39.371 39.000 -0.104 0.000 1.049 209 F HN 0.613 nan 8.300 nan 0.000 0.552 210 R N 4.020 124.616 120.500 0.160 0.000 2.513 210 R HA 0.312 4.652 4.340 -0.000 0.000 0.245 210 R C 0.298 176.523 176.300 -0.124 0.000 0.908 210 R CA 0.364 56.422 56.100 -0.070 0.000 1.023 210 R CB 1.005 31.291 30.300 -0.024 0.000 1.338 210 R HN 0.763 nan 8.270 nan 0.000 0.575 211 G N -0.274 108.520 108.800 -0.009 0.000 2.608 211 G HA2 0.470 4.430 3.960 -0.000 0.000 0.291 211 G HA3 0.470 4.430 3.960 -0.000 0.000 0.291 211 G C -1.693 173.354 174.900 0.246 0.000 1.425 211 G CA -0.368 44.754 45.100 0.037 0.000 0.787 211 G HN -0.119 nan 8.290 nan 0.000 0.484 212 V N 0.310 120.343 119.914 0.198 0.000 2.540 212 V HA 0.490 4.610 4.120 -0.000 0.000 0.302 212 V C 0.377 176.613 176.094 0.236 0.000 1.035 212 V CA -0.676 61.770 62.300 0.245 0.000 0.873 212 V CB 1.824 33.732 31.823 0.141 0.000 0.992 212 V HN 0.828 nan 8.190 nan 0.000 0.428 213 T N 3.115 117.839 114.554 0.283 0.000 2.829 213 T HA 0.077 4.427 4.350 -0.000 0.000 0.293 213 T C 0.972 175.668 174.700 -0.006 0.000 0.970 213 T CA 0.807 62.973 62.100 0.110 0.000 1.168 213 T CB 0.891 69.861 68.868 0.170 0.000 0.911 213 T HN 0.839 nan 8.240 nan 0.000 0.535 214 S N 2.669 118.260 115.700 -0.181 0.000 2.807 214 S HA 0.497 4.967 4.470 -0.000 0.000 0.247 214 S C -0.136 174.540 174.600 0.126 0.000 1.078 214 S CA -0.336 57.885 58.200 0.035 0.000 0.867 214 S CB 0.147 63.349 63.200 0.004 0.000 0.797 214 S HN 0.740 nan 8.310 nan 0.000 0.515 215 F N -1.888 117.977 119.950 -0.143 0.000 2.944 215 F HA 0.671 5.198 4.527 -0.000 0.000 0.324 215 F C -0.591 175.164 175.800 -0.076 0.000 1.151 215 F CA -0.491 57.445 58.000 -0.107 0.000 0.883 215 F CB 0.571 39.499 39.000 -0.121 0.000 1.341 215 F HN 0.153 nan 8.300 nan 0.000 0.456 216 G N 0.550 109.603 108.800 0.422 0.000 2.663 216 G HA2 0.539 4.499 3.960 -0.000 0.000 0.299 216 G HA3 0.539 4.499 3.960 -0.000 0.000 0.299 216 G C -0.970 174.182 174.900 0.419 0.000 1.372 216 G CA -0.913 44.445 45.100 0.429 0.000 0.781 216 G HN 0.905 nan 8.290 nan 0.000 0.491 217 L N -0.328 121.070 121.223 0.292 0.000 2.239 217 L HA -0.009 4.331 4.340 -0.000 0.000 0.214 217 L C 2.138 179.067 176.870 0.099 0.000 1.144 217 L CA 0.807 55.739 54.840 0.154 0.000 2.496 217 L CB -0.517 41.557 42.059 0.024 0.000 2.295 217 L HN 0.635 nan 8.230 nan 0.000 0.967 218 N N -0.120 118.607 118.700 0.045 0.000 1.774 218 N HA -0.249 4.491 4.740 -0.000 0.000 0.221 218 N C -0.176 175.352 175.510 0.030 0.000 1.434 218 N CA 1.394 54.466 53.050 0.037 0.000 0.848 218 N CB -0.573 37.930 38.487 0.027 0.000 1.367 218 N HN 0.321 nan 8.380 nan 0.000 0.670 219 K N -0.167 120.250 120.400 0.028 0.000 3.147 219 K HA 0.228 4.548 4.320 -0.000 0.000 0.214 219 K C -0.792 175.813 176.600 0.008 0.000 1.221 219 K CA -0.414 55.879 56.287 0.010 0.000 1.117 219 K CB 0.539 33.036 32.500 -0.005 0.000 1.278 219 K HN 0.146 nan 8.250 nan 0.000 0.479 220 c N 0.371 118.980 118.600 0.015 0.000 2.629 220 c HA 0.328 4.898 4.570 -0.000 0.000 0.410 220 c C 1.688 175.753 174.090 -0.042 0.000 1.339 220 c CA 1.494 57.829 56.329 0.010 0.000 1.810 220 c CB -1.325 41.201 42.510 0.027 0.000 2.549 220 c HN 1.064 nan 8.230 nan 0.000 0.589 221 G N 4.933 113.711 108.800 -0.037 0.000 2.195 221 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.246 221 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.246 221 G C 0.319 175.176 174.900 -0.073 0.000 0.984 221 G CA 0.494 45.547 45.100 -0.079 0.000 0.633 221 G HN 0.832 nan 8.290 nan 0.000 0.525 222 D N 0.420 120.785 120.400 -0.058 0.000 2.080 222 D HA 0.118 4.758 4.640 -0.000 0.000 0.267 222 D C 2.011 178.266 176.300 -0.075 0.000 1.165 222 D CA 0.610 54.571 54.000 -0.066 0.000 0.982 222 D CB -0.105 40.656 40.800 -0.065 0.000 1.172 222 D HN 0.334 nan 8.370 nan 0.000 0.503 223 R N -1.776 118.562 120.500 -0.270 0.000 3.779 223 R HA -0.240 4.100 4.340 -0.000 0.000 0.302 223 R C 1.047 177.107 176.300 -0.399 0.000 1.232 223 R CA 1.422 57.292 56.100 -0.384 0.000 1.369 223 R CB -1.567 28.564 30.300 -0.280 0.000 1.801 223 R HN 0.407 nan 8.270 nan 0.000 0.567 224 G N 1.364 109.999 108.800 -0.276 0.000 4.873 224 G HA2 0.309 4.269 3.960 -0.000 0.000 0.314 224 G HA3 0.309 4.269 3.960 -0.000 0.000 0.314 224 G C -2.333 172.564 174.900 -0.006 0.000 1.426 224 G CA -0.870 44.047 45.100 -0.306 0.000 1.136 224 G HN 0.094 nan 8.290 nan 0.000 0.589 225 P HA 0.093 nan 4.420 nan 0.000 0.265 225 P C 0.890 178.338 177.300 0.246 0.000 1.193 225 P CA 0.237 63.460 63.100 0.206 0.000 0.765 225 P CB 1.211 33.060 31.700 0.248 0.000 0.823 226 G N 2.452 111.337 108.800 0.142 0.000 2.321 226 G HA2 0.241 4.201 3.960 -0.000 0.000 0.237 226 G HA3 0.241 4.201 3.960 -0.000 0.000 0.237 226 G C -0.247 174.484 174.900 -0.282 0.000 1.282 226 G CA -0.285 44.772 45.100 -0.071 0.000 0.886 226 G HN 0.398 nan 8.290 nan 0.000 0.528 227 V N 3.256 122.719 119.914 -0.752 0.000 2.435 227 V HA 0.455 4.575 4.120 -0.000 0.000 0.290 227 V C -0.871 174.648 176.094 -0.959 0.000 1.030 227 V CA -0.613 61.203 62.300 -0.806 0.000 0.881 227 V CB 1.055 32.088 31.823 -1.316 0.000 0.983 227 V HN 0.619 nan 8.190 nan 0.000 0.445 228 Y N 3.637 123.809 120.300 -0.214 0.000 2.425 228 Y HA 0.554 5.104 4.550 -0.000 0.000 0.344 228 Y C 0.095 175.934 175.900 -0.103 0.000 0.969 228 Y CA -1.460 56.568 58.100 -0.120 0.000 1.052 228 Y CB 1.312 39.742 38.460 -0.049 0.000 1.215 228 Y HN 0.337 nan 8.280 nan 0.000 0.451 229 I N 4.294 124.877 120.570 0.021 0.000 2.587 229 I HA -0.011 4.159 4.170 -0.000 0.000 0.284 229 I C 0.250 176.352 176.117 -0.024 0.000 1.134 229 I CA 0.044 61.318 61.300 -0.042 0.000 1.410 229 I CB 0.098 38.006 38.000 -0.154 0.000 1.392 229 I HN 0.606 nan 8.210 nan 0.000 0.545 230 L N 7.337 128.576 121.223 0.026 0.000 2.367 230 L HA 0.213 4.553 4.340 -0.000 0.000 0.275 230 L C -0.123 176.797 176.870 0.084 0.000 1.129 230 L CA -0.407 54.457 54.840 0.040 0.000 0.839 230 L CB 0.500 42.593 42.059 0.057 0.000 1.133 230 L HN 0.412 nan 8.230 nan 0.000 0.453 231 L N 6.128 127.324 121.223 -0.045 0.000 2.313 231 L HA 0.129 4.469 4.340 -0.000 0.000 0.282 231 L C 1.184 178.051 176.870 -0.005 0.000 1.092 231 L CA 0.044 54.845 54.840 -0.065 0.000 0.831 231 L CB 0.985 42.861 42.059 -0.305 0.000 1.159 231 L HN 0.730 nan 8.230 nan 0.000 0.442 232 K N 3.657 124.017 120.400 -0.067 0.000 2.076 232 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 232 K C 1.940 178.520 176.600 -0.034 0.000 1.051 232 K CA 1.136 57.397 56.287 -0.044 0.000 0.949 232 K CB 0.206 32.682 32.500 -0.039 0.000 0.726 232 K HN 0.547 nan 8.250 nan 0.000 0.443 233 K N 0.142 120.487 120.400 -0.092 0.000 1.991 233 K HA -0.229 4.091 4.320 -0.000 0.000 0.212 233 K C 1.885 178.515 176.600 0.051 0.000 1.049 233 K CA 2.160 58.410 56.287 -0.061 0.000 0.932 233 K CB -0.292 32.102 32.500 -0.176 0.000 0.717 233 K HN 0.367 nan 8.250 nan 0.000 0.441 234 H N 0.430 119.516 119.070 0.026 0.000 2.290 234 H HA -0.148 4.407 4.556 -0.000 0.000 0.298 234 H C 2.281 177.673 175.328 0.106 0.000 1.087 234 H CA 1.755 57.813 56.048 0.018 0.000 1.291 234 H CB -0.150 29.540 29.762 -0.121 0.000 1.369 234 H HN 0.106 nan 8.280 nan 0.000 0.492 235 L N 0.486 121.790 121.223 0.135 0.000 1.978 235 L HA -0.286 4.054 4.340 -0.000 0.000 0.218 235 L C 2.233 179.131 176.870 0.047 0.000 1.075 235 L CA 1.454 56.320 54.840 0.044 0.000 0.767 235 L CB -0.501 41.552 42.059 -0.009 0.000 0.890 235 L HN 0.350 nan 8.230 nan 0.000 0.434 236 N N -0.824 117.915 118.700 0.064 0.000 2.091 236 N HA -0.277 4.463 4.740 -0.000 0.000 0.193 236 N C 1.278 176.848 175.510 0.100 0.000 1.021 236 N CA 1.679 54.763 53.050 0.058 0.000 0.862 236 N CB -0.570 37.960 38.487 0.072 0.000 1.018 236 N HN 0.485 nan 8.380 nan 0.000 0.429 237 W N 1.495 122.821 121.300 0.044 0.000 2.355 237 W HA 0.022 4.683 4.660 0.001 0.000 0.309 237 W C 1.870 178.391 176.519 0.004 0.000 1.206 237 W CA 0.994 58.390 57.345 0.084 0.000 1.284 237 W CB -0.579 29.038 29.460 0.261 0.000 1.145 237 W HN -0.015 nan 8.180 nan 0.000 0.502 238 I N 0.662 121.100 120.570 -0.221 0.000 2.118 238 I HA -0.382 3.788 4.170 -0.000 0.000 0.241 238 I C 2.455 178.240 176.117 -0.553 0.000 1.070 238 I CA 2.121 63.078 61.300 -0.571 0.000 1.327 238 I CB -0.737 37.138 38.000 -0.210 0.000 1.034 238 I HN -0.027 nan 8.210 nan 0.000 0.405 239 I N -0.098 120.281 120.570 -0.319 0.000 2.286 239 I HA -0.323 3.847 4.170 -0.000 0.000 0.248 239 I C 2.535 178.461 176.117 -0.318 0.000 1.115 239 I CA 1.553 62.679 61.300 -0.291 0.000 1.392 239 I CB -0.280 37.620 38.000 -0.166 0.000 1.065 239 I HN 0.242 nan 8.210 nan 0.000 0.418 240 M N -0.377 119.058 119.600 -0.274 0.000 2.254 240 M HA -0.131 4.349 4.480 -0.000 0.000 0.265 240 M C 2.230 178.321 176.300 -0.348 0.000 1.066 240 M CA 1.565 56.727 55.300 -0.229 0.000 1.123 240 M CB -0.499 32.038 32.600 -0.105 0.000 1.388 240 M HN 0.209 nan 8.290 nan 0.000 0.425 241 T N 0.938 115.141 114.554 -0.585 0.000 2.857 241 T HA -0.006 4.344 4.350 -0.000 0.000 0.266 241 T C 1.755 175.929 174.700 -0.877 0.000 1.048 241 T CA 1.036 62.689 62.100 -0.746 0.000 1.139 241 T CB -0.163 68.042 68.868 -1.106 0.000 0.874 241 T HN 0.294 nan 8.240 nan 0.000 0.455 242 I N 0.420 120.405 120.570 -0.975 0.000 2.163 242 I HA -0.071 4.099 4.170 -0.000 0.000 0.240 242 I C 2.064 177.872 176.117 -0.515 0.000 1.081 242 I CA 0.946 61.597 61.300 -1.081 0.000 1.353 242 I CB -0.146 37.257 38.000 -0.996 0.000 1.054 242 I HN -0.064 nan 8.210 nan 0.000 0.407 243 K N 1.470 121.650 120.400 -0.367 0.000 2.706 243 K HA 0.087 4.407 4.320 -0.000 0.000 0.217 243 K C 0.886 177.395 176.600 -0.152 0.000 1.019 243 K CA 0.192 56.359 56.287 -0.201 0.000 1.181 243 K CB -0.259 32.145 32.500 -0.160 0.000 0.940 243 K HN 0.363 nan 8.250 nan 0.000 0.491 244 G N -0.606 108.085 108.800 -0.182 0.000 3.735 244 G HA2 0.403 4.363 3.960 -0.000 0.000 0.283 244 G HA3 0.403 4.363 3.960 -0.000 0.000 0.283 244 G C 0.369 175.253 174.900 -0.026 0.000 1.007 244 G CA 0.312 45.353 45.100 -0.099 0.000 0.821 244 G HN 0.310 nan 8.290 nan 0.000 0.505 245 A N -1.156 121.664 122.820 0.000 0.000 5.821 245 A HA -0.139 4.181 4.320 -0.000 0.000 0.282 245 A C 0.860 178.548 177.584 0.173 0.000 2.032 245 A CA 0.699 52.791 52.037 0.092 0.000 0.715 245 A CB -1.542 17.506 19.000 0.081 0.000 1.178 245 A HN 1.553 nan 8.150 nan 0.000 0.370 246 V N 0.000 120.046 119.914 0.219 0.000 2.409 246 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 246 V CA 0.000 62.520 62.300 0.366 0.000 1.235 246 V CB 0.000 31.960 31.823 0.228 0.000 1.184 246 V HN 0.000 nan 8.190 nan 0.000 0.556