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 1gn4_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEYTLPDLDW DYGALEPHIS GQINELHHSK HHATYVKGAN DAVAKLEEAR DATA SEQUENCE AKEDHSAILL NEKNLAFNLA GHVNHTIWWK NLSPNGGDKP TGELAAAIAD DATA SEQUENCE AFGSFDKFRA QFHAAATTVQ GSGWAALGWD TLGNKLLIFQ VYDEQTNFPL DATA SEQUENCE GIVPLLLLDM WEHAFYLQYK NVKVDFAKAF WNVVNWADVQ SRYAAATS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.469 177.584 -0.191 0.000 1.274 2 A CA 0.000 51.971 52.037 -0.110 0.000 0.836 2 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 3 E N -0.688 119.428 120.200 -0.140 0.000 2.416 3 E HA 0.305 4.655 4.350 0.001 0.000 0.254 3 E C -1.046 175.444 176.600 -0.184 0.000 1.241 3 E CA 0.312 56.617 56.400 -0.158 0.000 0.969 3 E CB 0.260 29.933 29.700 -0.045 0.000 0.999 3 E HN 0.464 nan 8.360 nan 0.000 0.481 4 Y N -0.232 120.093 120.300 0.042 0.000 2.352 4 Y HA 0.249 4.799 4.550 0.000 0.000 0.326 4 Y C 0.498 176.396 175.900 -0.003 0.000 1.166 4 Y CA -0.323 57.824 58.100 0.080 0.000 1.182 4 Y CB 1.735 40.245 38.460 0.084 0.000 1.216 4 Y HN 0.389 nan 8.280 nan 0.000 0.474 5 T N 0.102 114.767 114.554 0.185 0.000 2.868 5 T HA 0.321 4.672 4.350 0.001 0.000 0.306 5 T C -1.358 173.330 174.700 -0.020 0.000 1.224 5 T CA -1.025 61.088 62.100 0.021 0.000 1.012 5 T CB 1.372 70.263 68.868 0.039 0.000 1.221 5 T HN 0.374 nan 8.240 nan 0.000 0.499 6 L N 4.326 125.470 121.223 -0.131 0.000 2.565 6 L HA 0.344 4.684 4.340 0.001 0.000 0.275 6 L C -1.665 175.134 176.870 -0.118 0.000 1.137 6 L CA -1.471 53.219 54.840 -0.249 0.000 0.915 6 L CB -0.466 41.421 42.059 -0.287 0.000 1.232 6 L HN 0.528 nan 8.230 nan 0.000 0.473 7 P HA 0.089 nan 4.420 nan 0.000 0.271 7 P C -1.002 176.312 177.300 0.022 0.000 1.244 7 P CA -0.358 62.767 63.100 0.043 0.000 0.793 7 P CB 0.824 32.610 31.700 0.145 0.000 0.984 8 D N 0.499 120.874 120.400 -0.043 0.000 2.175 8 D HA 0.294 4.935 4.640 0.001 0.000 0.248 8 D C 0.353 176.466 176.300 -0.311 0.000 1.047 8 D CA -0.333 53.577 54.000 -0.151 0.000 0.883 8 D CB 1.315 42.032 40.800 -0.140 0.000 1.180 8 D HN 0.243 nan 8.370 nan 0.000 0.438 9 L N 1.448 122.325 121.223 -0.576 0.000 2.417 9 L HA 0.091 4.432 4.340 0.001 0.000 0.268 9 L C 0.865 177.316 176.870 -0.698 0.000 1.158 9 L CA -0.226 54.092 54.840 -0.870 0.000 0.819 9 L CB 0.446 41.782 42.059 -1.205 0.000 1.112 9 L HN 0.209 nan 8.230 nan 0.000 0.458 10 D N 2.088 122.001 120.400 -0.811 0.000 2.538 10 D HA 0.147 4.787 4.640 0.001 0.000 0.234 10 D C -0.374 175.759 176.300 -0.278 0.000 1.191 10 D CA 0.356 54.110 54.000 -0.411 0.000 0.828 10 D CB 0.094 40.774 40.800 -0.201 0.000 0.981 10 D HN 0.372 nan 8.370 nan 0.000 0.490 11 W N -1.033 120.202 121.300 -0.108 0.000 2.895 11 W HA 0.340 5.001 4.660 0.000 0.000 0.377 11 W C -1.122 175.298 176.519 -0.165 0.000 1.191 11 W CA -0.839 56.451 57.345 -0.091 0.000 1.179 11 W CB 0.113 29.551 29.460 -0.036 0.000 1.469 11 W HN -0.302 nan 8.180 nan 0.000 0.577 12 D N -0.727 119.829 120.400 0.260 0.000 2.277 12 D HA 0.308 4.948 4.640 0.001 0.000 0.250 12 D C 0.892 177.335 176.300 0.239 0.000 1.032 12 D CA -0.377 53.632 54.000 0.015 0.000 0.947 12 D CB 1.139 41.965 40.800 0.043 0.000 1.159 12 D HN 0.208 nan 8.370 nan 0.000 0.460 13 Y N 1.210 121.614 120.300 0.172 0.000 2.132 13 Y HA -0.103 4.448 4.550 0.000 0.000 0.280 13 Y C 2.390 178.415 175.900 0.209 0.000 1.193 13 Y CA 1.737 59.963 58.100 0.210 0.000 1.157 13 Y CB -1.005 37.533 38.460 0.130 0.000 0.966 13 Y HN 0.561 nan 8.280 nan 0.000 0.511 14 G N -1.314 107.659 108.800 0.289 0.000 2.813 14 G HA2 0.118 4.079 3.960 0.001 0.000 0.209 14 G HA3 0.118 4.079 3.960 0.001 0.000 0.209 14 G C 1.745 176.718 174.900 0.122 0.000 1.150 14 G CA 0.447 45.660 45.100 0.189 0.000 0.785 14 G HN 0.467 nan 8.290 nan 0.000 0.535 15 A N 0.402 123.290 122.820 0.114 0.000 2.234 15 A HA 0.142 4.462 4.320 0.001 0.000 0.216 15 A C 2.077 179.616 177.584 -0.075 0.000 1.167 15 A CA 0.622 52.664 52.037 0.009 0.000 0.698 15 A CB -0.203 18.802 19.000 0.008 0.000 0.779 15 A HN 0.402 nan 8.150 nan 0.000 0.475 16 L N -0.172 121.016 121.223 -0.057 0.000 2.567 16 L HA 0.051 4.391 4.340 0.001 0.000 0.225 16 L C 0.261 177.195 176.870 0.107 0.000 1.119 16 L CA -0.248 54.570 54.840 -0.037 0.000 0.871 16 L CB -0.274 41.726 42.059 -0.099 0.000 1.036 16 L HN 0.406 nan 8.230 nan 0.000 0.459 17 E N 1.862 122.110 120.200 0.080 0.000 2.442 17 E HA -0.025 4.325 4.350 0.001 0.000 0.262 17 E C -1.595 174.995 176.600 -0.016 0.000 1.004 17 E CA -1.038 55.391 56.400 0.047 0.000 0.928 17 E CB 0.328 30.052 29.700 0.041 0.000 0.937 17 E HN 0.058 nan 8.360 nan 0.000 0.446 18 P HA 0.045 nan 4.420 nan 0.000 0.261 18 P C 0.348 177.564 177.300 -0.140 0.000 1.268 18 P CA 0.547 63.549 63.100 -0.164 0.000 0.833 18 P CB 0.147 31.715 31.700 -0.219 0.000 1.231 19 H N 0.127 119.268 119.070 0.118 0.000 2.489 19 H HA 0.126 4.682 4.556 0.001 0.000 0.293 19 H C 0.768 176.285 175.328 0.315 0.000 1.066 19 H CA 0.851 57.013 56.048 0.190 0.000 1.305 19 H CB -0.135 29.681 29.762 0.090 0.000 1.386 19 H HN 0.145 nan 8.280 nan 0.000 0.551 20 I N 0.077 120.864 120.570 0.361 0.000 2.702 20 I HA 0.023 4.193 4.170 0.001 0.000 0.287 20 I C -0.392 175.911 176.117 0.310 0.000 1.342 20 I CA -0.718 60.854 61.300 0.453 0.000 1.063 20 I CB 1.885 40.174 38.000 0.482 0.000 1.331 20 I HN 0.064 nan 8.210 nan 0.000 0.427 21 S N 3.636 119.498 115.700 0.270 0.000 2.566 21 S HA 0.147 4.618 4.470 0.001 0.000 0.280 21 S C 1.347 176.083 174.600 0.227 0.000 1.343 21 S CA 0.640 58.959 58.200 0.197 0.000 1.036 21 S CB 1.479 64.764 63.200 0.143 0.000 0.866 21 S HN 0.868 nan 8.310 nan 0.000 0.526 22 G N 1.000 109.914 108.800 0.190 0.000 2.448 22 G HA2 -0.137 3.823 3.960 0.001 0.000 0.218 22 G HA3 -0.137 3.823 3.960 0.001 0.000 0.218 22 G C 1.315 176.314 174.900 0.165 0.000 1.135 22 G CA 0.646 45.879 45.100 0.222 0.000 0.784 22 G HN 0.826 nan 8.290 nan 0.000 0.543 23 Q N -0.392 119.488 119.800 0.134 0.000 2.167 23 Q HA -0.003 4.337 4.340 0.001 0.000 0.202 23 Q C 2.406 178.474 176.000 0.112 0.000 0.970 23 Q CA 0.700 56.560 55.803 0.095 0.000 0.855 23 Q CB -0.109 28.681 28.738 0.087 0.000 0.911 23 Q HN 0.559 nan 8.270 nan 0.000 0.438 24 I N 0.679 121.355 120.570 0.178 0.000 2.130 24 I HA -0.282 3.889 4.170 0.001 0.000 0.234 24 I C 1.803 178.112 176.117 0.320 0.000 1.067 24 I CA 0.809 62.250 61.300 0.236 0.000 1.339 24 I CB -0.364 37.812 38.000 0.294 0.000 1.073 24 I HN 0.200 nan 8.210 nan 0.000 0.405 25 N N 0.715 119.660 118.700 0.410 0.000 2.144 25 N HA -0.309 4.431 4.740 0.001 0.000 0.195 25 N C 1.644 177.156 175.510 0.004 0.000 1.006 25 N CA 1.802 55.145 53.050 0.489 0.000 0.880 25 N CB -0.409 38.388 38.487 0.517 0.000 1.018 25 N HN 0.504 nan 8.380 nan 0.000 0.443 26 E N 0.163 120.175 120.200 -0.313 0.000 2.112 26 E HA -0.024 4.327 4.350 0.001 0.000 0.190 26 E C 1.769 178.246 176.600 -0.205 0.000 0.979 26 E CA 0.394 56.331 56.400 -0.772 0.000 0.814 26 E CB -0.003 29.355 29.700 -0.570 0.000 0.762 26 E HN 0.291 nan 8.360 nan 0.000 0.460 27 L N -0.034 121.195 121.223 0.010 0.000 2.395 27 L HA -0.032 4.309 4.340 0.001 0.000 0.218 27 L C 2.460 179.457 176.870 0.212 0.000 1.130 27 L CA 0.642 55.515 54.840 0.055 0.000 0.826 27 L CB -0.388 41.718 42.059 0.078 0.000 0.941 27 L HN 0.300 nan 8.230 nan 0.000 0.451 28 H N -0.943 118.285 119.070 0.263 0.000 2.276 28 H HA -0.211 4.345 4.556 0.001 0.000 0.301 28 H C 2.379 178.020 175.328 0.521 0.000 1.073 28 H CA 1.730 58.050 56.048 0.454 0.000 1.311 28 H CB 0.218 30.359 29.762 0.631 0.000 1.379 28 H HN 0.333 nan 8.280 nan 0.000 0.494 29 H N 0.066 119.413 119.070 0.461 0.000 2.276 29 H HA -0.115 4.441 4.556 0.000 0.000 0.301 29 H C 2.411 177.803 175.328 0.106 0.000 1.073 29 H CA 1.826 58.033 56.048 0.265 0.000 1.311 29 H CB -0.150 29.514 29.762 -0.164 0.000 1.379 29 H HN 0.423 nan 8.280 nan 0.000 0.494 30 S N -0.335 115.417 115.700 0.088 0.000 2.555 30 S HA 0.010 4.480 4.470 0.001 0.000 0.230 30 S C 1.478 176.025 174.600 -0.088 0.000 0.978 30 S CA 0.489 58.672 58.200 -0.028 0.000 0.934 30 S CB 0.195 63.430 63.200 0.058 0.000 0.766 30 S HN 0.350 nan 8.310 nan 0.000 0.533 31 K N -0.402 119.934 120.400 -0.107 0.000 2.494 31 K HA 0.223 4.543 4.320 0.001 0.000 0.201 31 K C 1.722 178.117 176.600 -0.342 0.000 1.338 31 K CA 0.296 56.430 56.287 -0.255 0.000 0.935 31 K CB -0.586 31.696 32.500 -0.363 0.000 1.514 31 K HN 0.362 nan 8.250 nan 0.000 0.490 32 H N 0.900 119.888 119.070 -0.137 0.000 2.276 32 H HA -0.077 4.479 4.556 0.000 0.000 0.301 32 H C 2.107 177.253 175.328 -0.305 0.000 1.073 32 H CA 1.678 57.535 56.048 -0.317 0.000 1.311 32 H CB -0.337 29.195 29.762 -0.384 0.000 1.379 32 H HN 0.389 nan 8.280 nan 0.000 0.494 33 H N 0.420 119.423 119.070 -0.111 0.000 2.387 33 H HA -0.058 4.498 4.556 0.000 0.000 0.299 33 H C 2.187 177.440 175.328 -0.125 0.000 1.090 33 H CA 0.805 56.797 56.048 -0.094 0.000 1.332 33 H CB 0.256 30.069 29.762 0.084 0.000 1.386 33 H HN 0.349 nan 8.280 nan 0.000 0.516 34 A N -0.414 122.359 122.820 -0.077 0.000 2.015 34 A HA -0.134 4.186 4.320 0.001 0.000 0.219 34 A C 2.379 179.898 177.584 -0.107 0.000 1.163 34 A CA 1.753 53.702 52.037 -0.147 0.000 0.646 34 A CB -0.679 18.222 19.000 -0.164 0.000 0.806 34 A HN 0.458 nan 8.150 nan 0.000 0.448 35 T N -1.400 113.064 114.554 -0.150 0.000 2.821 35 T HA -0.090 4.260 4.350 0.001 0.000 0.267 35 T C 1.637 176.265 174.700 -0.120 0.000 1.046 35 T CA 1.458 63.456 62.100 -0.171 0.000 1.139 35 T CB -0.362 68.337 68.868 -0.282 0.000 0.871 35 T HN 0.542 nan 8.240 nan 0.000 0.454 36 Y N 0.830 121.064 120.300 -0.110 0.000 2.314 36 Y HA 0.024 4.575 4.550 0.001 0.000 0.293 36 Y C 2.458 178.280 175.900 -0.131 0.000 1.129 36 Y CA -0.372 57.641 58.100 -0.145 0.000 1.201 36 Y CB -0.800 37.535 38.460 -0.208 0.000 0.999 36 Y HN 0.012 nan 8.280 nan 0.000 0.541 37 V N 0.210 120.132 119.914 0.013 0.000 2.427 37 V HA -0.281 3.839 4.120 0.001 0.000 0.248 37 V C 2.346 178.409 176.094 -0.051 0.000 1.051 37 V CA 2.094 64.293 62.300 -0.167 0.000 1.048 37 V CB -0.524 31.143 31.823 -0.260 0.000 0.666 37 V HN 0.272 nan 8.190 nan 0.000 0.456 38 K N 1.355 121.735 120.400 -0.034 0.000 2.002 38 K HA -0.083 4.237 4.320 0.001 0.000 0.209 38 K C 2.117 178.737 176.600 0.033 0.000 1.048 38 K CA 2.069 58.354 56.287 -0.002 0.000 0.930 38 K CB -1.153 31.333 32.500 -0.023 0.000 0.714 38 K HN 0.310 nan 8.250 nan 0.000 0.438 39 G N 0.093 108.917 108.800 0.041 0.000 2.469 39 G HA2 -0.299 3.661 3.960 0.001 0.000 0.220 39 G HA3 -0.299 3.661 3.960 0.001 0.000 0.220 39 G C 1.664 176.617 174.900 0.088 0.000 1.136 39 G CA 1.192 46.339 45.100 0.078 0.000 0.759 39 G HN 0.508 nan 8.290 nan 0.000 0.562 40 A N 1.206 124.063 122.820 0.062 0.000 1.898 40 A HA -0.082 4.239 4.320 0.001 0.000 0.216 40 A C 2.315 180.007 177.584 0.180 0.000 1.181 40 A CA 1.816 53.887 52.037 0.056 0.000 0.620 40 A CB -0.420 18.517 19.000 -0.106 0.000 0.819 40 A HN 0.364 nan 8.150 nan 0.000 0.442 41 N N 0.697 119.508 118.700 0.185 0.000 2.069 41 N HA -0.148 4.592 4.740 0.001 0.000 0.191 41 N C 1.054 176.637 175.510 0.121 0.000 1.031 41 N CA 1.714 54.874 53.050 0.183 0.000 0.852 41 N CB -0.562 38.007 38.487 0.137 0.000 1.018 41 N HN 0.412 nan 8.380 nan 0.000 0.423 42 D N 0.680 121.135 120.400 0.092 0.000 2.219 42 D HA 0.000 4.641 4.640 0.001 0.000 0.205 42 D C 1.759 178.110 176.300 0.085 0.000 0.970 42 D CA 0.711 54.756 54.000 0.074 0.000 0.851 42 D CB -0.184 40.654 40.800 0.064 0.000 0.943 42 D HN 0.254 nan 8.370 nan 0.000 0.488 43 A N 0.195 123.077 122.820 0.103 0.000 1.929 43 A HA -0.078 4.242 4.320 0.001 0.000 0.216 43 A C 2.415 180.062 177.584 0.105 0.000 1.176 43 A CA 0.728 52.827 52.037 0.103 0.000 0.628 43 A CB -0.551 18.517 19.000 0.115 0.000 0.816 43 A HN 0.137 nan 8.150 nan 0.000 0.444 44 V N -0.247 119.742 119.914 0.125 0.000 2.515 44 V HA -0.202 3.919 4.120 0.001 0.000 0.250 44 V C 2.936 179.081 176.094 0.085 0.000 1.058 44 V CA 1.807 64.178 62.300 0.118 0.000 1.064 44 V CB -0.762 31.154 31.823 0.155 0.000 0.675 44 V HN 0.599 nan 8.190 nan 0.000 0.461 45 A N -1.166 121.701 122.820 0.077 0.000 2.016 45 A HA -0.089 4.231 4.320 0.001 0.000 0.217 45 A C 2.229 179.844 177.584 0.052 0.000 1.162 45 A CA 0.983 53.052 52.037 0.055 0.000 0.662 45 A CB -0.268 18.760 19.000 0.046 0.000 0.812 45 A HN 0.335 nan 8.150 nan 0.000 0.450 46 K N -0.211 120.225 120.400 0.060 0.000 2.217 46 K HA 0.087 4.407 4.320 0.001 0.000 0.202 46 K C 1.692 178.332 176.600 0.067 0.000 1.051 46 K CA 0.647 56.968 56.287 0.055 0.000 0.952 46 K CB -0.344 32.193 32.500 0.061 0.000 0.736 46 K HN 0.538 nan 8.250 nan 0.000 0.453 47 L N 0.213 121.485 121.223 0.082 0.000 2.109 47 L HA -0.131 4.209 4.340 0.001 0.000 0.207 47 L C 2.301 179.227 176.870 0.094 0.000 1.086 47 L CA 0.980 55.886 54.840 0.109 0.000 0.760 47 L CB -0.183 41.938 42.059 0.102 0.000 0.910 47 L HN 0.144 nan 8.230 nan 0.000 0.437 48 E N 0.205 120.445 120.200 0.066 0.000 2.031 48 E HA -0.294 4.056 4.350 0.001 0.000 0.193 48 E C 2.079 178.697 176.600 0.030 0.000 0.994 48 E CA 1.463 57.891 56.400 0.047 0.000 0.800 48 E CB 0.063 29.784 29.700 0.035 0.000 0.752 48 E HN 0.356 nan 8.360 nan 0.000 0.447 49 E N -0.546 119.669 120.200 0.026 0.000 2.204 49 E HA -0.171 4.179 4.350 0.001 0.000 0.194 49 E C 1.688 178.278 176.600 -0.017 0.000 0.989 49 E CA 0.880 57.284 56.400 0.006 0.000 0.824 49 E CB -0.024 29.682 29.700 0.011 0.000 0.756 49 E HN 0.286 nan 8.360 nan 0.000 0.477 50 A N 0.729 123.544 122.820 -0.009 0.000 2.021 50 A HA 0.012 4.332 4.320 0.001 0.000 0.216 50 A C 2.085 179.542 177.584 -0.212 0.000 1.163 50 A CA 0.471 52.449 52.037 -0.098 0.000 0.676 50 A CB -0.121 18.878 19.000 -0.002 0.000 0.818 50 A HN 0.098 nan 8.150 nan 0.000 0.453 51 R N -0.673 119.799 120.500 -0.047 0.000 2.119 51 R HA 0.035 4.376 4.340 0.001 0.000 0.222 51 R C 2.304 178.584 176.300 -0.034 0.000 1.088 51 R CA 0.990 57.087 56.100 -0.006 0.000 0.984 51 R CB -0.193 30.167 30.300 0.099 0.000 0.884 51 R HN 0.499 nan 8.270 nan 0.000 0.447 52 A N 1.093 123.896 122.820 -0.029 0.000 1.930 52 A HA -0.054 4.267 4.320 0.001 0.000 0.215 52 A C 1.583 179.143 177.584 -0.040 0.000 1.176 52 A CA 0.903 52.926 52.037 -0.023 0.000 0.632 52 A CB 0.041 19.033 19.000 -0.013 0.000 0.819 52 A HN 0.081 nan 8.150 nan 0.000 0.445 53 K N 0.196 120.560 120.400 -0.061 0.000 2.505 53 K HA 0.063 4.383 4.320 0.001 0.000 0.192 53 K C -0.650 175.900 176.600 -0.085 0.000 1.025 53 K CA 0.322 56.573 56.287 -0.060 0.000 1.086 53 K CB -0.042 32.418 32.500 -0.066 0.000 0.840 53 K HN 0.584 nan 8.250 nan 0.000 0.514 54 E N 1.851 121.979 120.200 -0.120 0.000 2.230 54 E HA -0.205 4.145 4.350 0.001 0.000 0.206 54 E C -0.715 175.782 176.600 -0.172 0.000 1.309 54 E CA 0.540 56.858 56.400 -0.138 0.000 0.697 54 E CB -1.002 28.663 29.700 -0.058 0.000 1.146 54 E HN 0.272 nan 8.360 nan 0.000 0.363 55 D N -0.195 120.030 120.400 -0.291 0.000 2.336 55 D HA 0.126 4.766 4.640 0.001 0.000 0.248 55 D C -0.390 175.755 176.300 -0.258 0.000 1.326 55 D CA -0.546 53.342 54.000 -0.187 0.000 0.973 55 D CB 0.571 41.306 40.800 -0.109 0.000 1.255 55 D HN 0.145 nan 8.370 nan 0.000 0.558 56 H N 2.030 121.107 119.070 0.011 0.000 2.660 56 H HA 0.122 4.678 4.556 0.001 0.000 0.310 56 H C 1.657 176.992 175.328 0.011 0.000 1.080 56 H CA 0.491 56.546 56.048 0.012 0.000 1.145 56 H CB 0.179 29.948 29.762 0.012 0.000 1.432 56 H HN 0.457 nan 8.280 nan 0.000 0.542 57 S N 0.291 116.038 115.700 0.078 0.000 2.359 57 S HA -0.139 4.332 4.470 0.001 0.000 0.224 57 S C 1.882 176.518 174.600 0.060 0.000 1.035 57 S CA 0.907 59.140 58.200 0.056 0.000 1.018 57 S CB -0.072 63.145 63.200 0.028 0.000 0.876 57 S HN 0.350 nan 8.310 nan 0.000 0.448 58 A N 0.236 123.095 122.820 0.066 0.000 2.833 58 A HA 0.568 4.889 4.320 0.001 0.000 0.293 58 A C 1.298 178.927 177.584 0.075 0.000 1.338 58 A CA -0.416 51.656 52.037 0.059 0.000 0.959 58 A CB -0.729 18.301 19.000 0.050 0.000 1.094 58 A HN 0.449 nan 8.150 nan 0.000 0.569 59 I N -0.646 119.978 120.570 0.091 0.000 2.264 59 I HA -0.252 3.918 4.170 0.001 0.000 0.248 59 I C 2.036 178.176 176.117 0.039 0.000 1.111 59 I CA 1.449 62.791 61.300 0.070 0.000 1.382 59 I CB -0.119 37.898 38.000 0.029 0.000 1.060 59 I HN 0.500 nan 8.210 nan 0.000 0.418 60 L N -0.577 120.664 121.223 0.031 0.000 2.042 60 L HA -0.203 4.137 4.340 0.001 0.000 0.210 60 L C 2.303 179.191 176.870 0.029 0.000 1.076 60 L CA 1.761 56.614 54.840 0.022 0.000 0.749 60 L CB -0.442 41.626 42.059 0.015 0.000 0.893 60 L HN 0.398 nan 8.230 nan 0.000 0.432 61 L N -0.779 120.465 121.223 0.035 0.000 2.131 61 L HA -0.132 4.209 4.340 0.001 0.000 0.206 61 L C 1.938 178.842 176.870 0.056 0.000 1.087 61 L CA 1.791 56.655 54.840 0.040 0.000 0.767 61 L CB -0.687 41.393 42.059 0.036 0.000 0.917 61 L HN 0.298 nan 8.230 nan 0.000 0.441 62 N N -0.815 117.923 118.700 0.062 0.000 2.188 62 N HA -0.148 4.592 4.740 0.001 0.000 0.184 62 N C 1.366 176.919 175.510 0.072 0.000 1.018 62 N CA 0.920 54.015 53.050 0.074 0.000 0.858 62 N CB 0.046 38.584 38.487 0.085 0.000 0.989 62 N HN 0.354 nan 8.380 nan 0.000 0.426 63 E N 0.954 121.188 120.200 0.055 0.000 2.285 63 E HA -0.126 4.225 4.350 0.001 0.000 0.194 63 E C 1.638 178.275 176.600 0.063 0.000 0.997 63 E CA 0.692 57.121 56.400 0.049 0.000 0.845 63 E CB 0.136 29.851 29.700 0.025 0.000 0.782 63 E HN 0.358 nan 8.360 nan 0.000 0.491 64 K N 0.661 121.100 120.400 0.065 0.000 2.186 64 K HA -0.004 4.316 4.320 0.001 0.000 0.202 64 K C 1.716 178.399 176.600 0.139 0.000 1.052 64 K CA 0.735 57.070 56.287 0.080 0.000 0.965 64 K CB 0.189 32.714 32.500 0.043 0.000 0.746 64 K HN -0.134 nan 8.250 nan 0.000 0.457 65 N N 0.761 119.542 118.700 0.134 0.000 2.270 65 N HA -0.108 4.632 4.740 0.001 0.000 0.181 65 N C 1.523 177.144 175.510 0.185 0.000 1.016 65 N CA 0.743 53.908 53.050 0.193 0.000 0.870 65 N CB -0.102 38.467 38.487 0.137 0.000 0.979 65 N HN 0.183 nan 8.380 nan 0.000 0.431 66 L N 0.777 122.078 121.223 0.131 0.000 2.072 66 L HA 0.089 4.430 4.340 0.001 0.000 0.205 66 L C 1.950 178.873 176.870 0.088 0.000 1.079 66 L CA 1.502 56.403 54.840 0.102 0.000 0.752 66 L CB -0.855 41.257 42.059 0.088 0.000 0.906 66 L HN 0.084 nan 8.230 nan 0.000 0.436 67 A N -1.193 121.689 122.820 0.104 0.000 1.968 67 A HA -0.181 4.140 4.320 0.001 0.000 0.217 67 A C 2.187 179.850 177.584 0.132 0.000 1.169 67 A CA 1.498 53.589 52.037 0.090 0.000 0.638 67 A CB -0.997 18.061 19.000 0.096 0.000 0.812 67 A HN 0.528 nan 8.150 nan 0.000 0.446 68 F N 1.600 121.578 119.950 0.046 0.000 2.060 68 F HA -0.137 4.391 4.527 0.000 0.000 0.295 68 F C 2.089 177.915 175.800 0.043 0.000 1.120 68 F CA 2.029 60.075 58.000 0.078 0.000 1.205 68 F CB -0.351 38.731 39.000 0.138 0.000 0.986 68 F HN 0.212 nan 8.300 nan 0.000 0.470 69 N N 0.579 119.268 118.700 -0.019 0.000 2.216 69 N HA -0.125 4.615 4.740 0.001 0.000 0.183 69 N C 1.903 177.305 175.510 -0.180 0.000 1.017 69 N CA 1.178 54.160 53.050 -0.114 0.000 0.861 69 N CB -0.527 38.014 38.487 0.089 0.000 0.986 69 N HN 0.301 nan 8.380 nan 0.000 0.428 70 L N 1.567 122.713 121.223 -0.128 0.000 2.141 70 L HA 0.065 4.406 4.340 0.001 0.000 0.209 70 L C 2.124 178.849 176.870 -0.243 0.000 1.094 70 L CA 1.146 55.855 54.840 -0.218 0.000 0.763 70 L CB -0.918 41.031 42.059 -0.184 0.000 0.908 70 L HN 0.045 nan 8.230 nan 0.000 0.437 71 A N -0.591 122.092 122.820 -0.229 0.000 1.930 71 A HA 0.019 4.339 4.320 0.001 0.000 0.217 71 A C 2.325 179.641 177.584 -0.447 0.000 1.175 71 A CA 1.280 53.158 52.037 -0.265 0.000 0.627 71 A CB -1.389 17.524 19.000 -0.145 0.000 0.815 71 A HN 0.490 nan 8.150 nan 0.000 0.443 72 G N -1.325 107.047 108.800 -0.713 0.000 2.408 72 G HA2 -0.263 3.697 3.960 0.001 0.000 0.217 72 G HA3 -0.263 3.697 3.960 0.001 0.000 0.217 72 G C 1.556 176.096 174.900 -0.600 0.000 1.150 72 G CA 1.366 45.803 45.100 -1.106 0.000 0.776 72 G HN 0.683 nan 8.290 nan 0.000 0.542 73 H N 0.512 119.266 119.070 -0.527 0.000 2.357 73 H HA 0.042 4.599 4.556 0.001 0.000 0.301 73 H C 2.480 177.704 175.328 -0.172 0.000 1.082 73 H CA 1.278 57.195 56.048 -0.219 0.000 1.342 73 H CB -0.430 29.231 29.762 -0.168 0.000 1.389 73 H HN 0.097 nan 8.280 nan 0.000 0.511 74 V N 1.119 120.813 119.914 -0.366 0.000 2.626 74 V HA -0.202 3.918 4.120 0.001 0.000 0.252 74 V C 1.911 177.808 176.094 -0.329 0.000 1.067 74 V CA 1.792 63.872 62.300 -0.366 0.000 1.081 74 V CB -0.403 31.230 31.823 -0.317 0.000 0.686 74 V HN 0.486 nan 8.190 nan 0.000 0.468 75 N N -0.306 118.131 118.700 -0.438 0.000 2.207 75 N HA -0.102 4.639 4.740 0.001 0.000 0.182 75 N C 1.756 176.981 175.510 -0.475 0.000 1.020 75 N CA 1.274 53.922 53.050 -0.670 0.000 0.858 75 N CB -0.376 37.434 38.487 -1.128 0.000 0.991 75 N HN 0.586 nan 8.380 nan 0.000 0.427 76 H N -0.444 118.396 119.070 -0.382 0.000 2.428 76 H HA 0.095 4.652 4.556 0.001 0.000 0.296 76 H C 1.811 177.120 175.328 -0.032 0.000 1.062 76 H CA 1.408 57.255 56.048 -0.334 0.000 1.350 76 H CB -0.231 29.053 29.762 -0.797 0.000 1.403 76 H HN 0.097 nan 8.280 nan 0.000 0.533 77 T N 0.385 115.109 114.554 0.284 0.000 2.759 77 T HA -0.096 4.254 4.350 0.001 0.000 0.269 77 T C 1.941 176.799 174.700 0.264 0.000 1.042 77 T CA 1.091 63.464 62.100 0.455 0.000 1.140 77 T CB -0.111 68.853 68.868 0.160 0.000 0.864 77 T HN 0.295 nan 8.240 nan 0.000 0.455 78 I N -0.207 120.425 120.570 0.103 0.000 2.876 78 I HA -0.026 4.144 4.170 0.001 0.000 0.264 78 I C 2.271 178.499 176.117 0.185 0.000 1.204 78 I CA 0.533 61.893 61.300 0.100 0.000 1.485 78 I CB -0.302 37.694 38.000 -0.006 0.000 1.103 78 I HN 0.523 nan 8.210 nan 0.000 0.446 79 W N 1.514 122.772 121.300 -0.070 0.000 2.381 79 W HA -0.198 4.462 4.660 0.000 0.000 0.301 79 W C 1.893 178.450 176.519 0.063 0.000 1.205 79 W CA 0.926 58.236 57.345 -0.058 0.000 1.285 79 W CB -0.585 28.717 29.460 -0.263 0.000 1.133 79 W HN 0.110 nan 8.180 nan 0.000 0.521 80 W N 1.294 122.761 121.300 0.278 0.000 2.374 80 W HA -0.141 4.519 4.660 0.000 0.000 0.288 80 W C 2.432 179.028 176.519 0.128 0.000 1.218 80 W CA 0.823 58.237 57.345 0.116 0.000 1.245 80 W CB -0.366 29.161 29.460 0.111 0.000 1.126 80 W HN -0.282 nan 8.180 nan 0.000 0.545 81 K N 0.106 120.696 120.400 0.316 0.000 2.228 81 K HA -0.023 4.298 4.320 0.001 0.000 0.202 81 K C 0.923 177.619 176.600 0.160 0.000 1.051 81 K CA 0.882 57.300 56.287 0.218 0.000 0.960 81 K CB -0.577 32.019 32.500 0.159 0.000 0.743 81 K HN 0.368 nan 8.250 nan 0.000 0.458 82 N N 0.479 119.250 118.700 0.118 0.000 2.449 82 N HA 0.070 4.810 4.740 0.001 0.000 0.191 82 N C -0.191 175.274 175.510 -0.074 0.000 1.161 82 N CA -0.078 52.985 53.050 0.021 0.000 0.863 82 N CB 0.264 38.798 38.487 0.079 0.000 0.980 82 N HN -0.001 nan 8.380 nan 0.000 0.458 83 L N -0.455 120.765 121.223 -0.005 0.000 2.333 83 L HA 0.554 4.895 4.340 0.001 0.000 0.269 83 L C -0.343 176.509 176.870 -0.031 0.000 1.010 83 L CA -0.627 54.129 54.840 -0.140 0.000 0.818 83 L CB 2.037 43.991 42.059 -0.174 0.000 1.306 83 L HN -0.170 nan 8.230 nan 0.000 0.430 84 S N 0.784 116.317 115.700 -0.277 0.000 2.579 84 S HA 0.322 4.792 4.470 0.001 0.000 0.290 84 S C -2.416 171.970 174.600 -0.356 0.000 1.123 84 S CA -0.713 57.289 58.200 -0.331 0.000 0.894 84 S CB 1.730 64.887 63.200 -0.071 0.000 1.095 84 S HN 0.337 nan 8.310 nan 0.000 0.450 85 P HA -0.006 nan 4.420 nan 0.000 0.218 85 P C 0.382 177.604 177.300 -0.129 0.000 1.146 85 P CA 1.035 63.987 63.100 -0.247 0.000 0.813 85 P CB 0.041 31.624 31.700 -0.196 0.000 0.778 86 N N -0.777 117.867 118.700 -0.094 0.000 2.380 86 N HA 0.160 4.900 4.740 0.001 0.000 0.255 86 N C 0.829 176.317 175.510 -0.036 0.000 1.158 86 N CA 0.146 53.170 53.050 -0.044 0.000 0.878 86 N CB 0.532 39.014 38.487 -0.010 0.000 1.138 86 N HN 0.116 nan 8.380 nan 0.000 0.509 87 G N -1.009 107.746 108.800 -0.075 0.000 2.736 87 G HA2 0.685 4.645 3.960 0.001 0.000 0.229 87 G HA3 0.685 4.645 3.960 0.001 0.000 0.229 87 G C 0.240 175.128 174.900 -0.020 0.000 1.380 87 G CA 0.018 45.096 45.100 -0.037 0.000 1.040 87 G HN 0.312 nan 8.290 nan 0.000 0.568 88 G N -1.713 107.117 108.800 0.049 0.000 2.566 88 G HA2 0.382 4.342 3.960 0.001 0.000 0.599 88 G HA3 0.382 4.342 3.960 0.001 0.000 0.599 88 G C -0.359 174.648 174.900 0.177 0.000 1.292 88 G CA 0.577 45.729 45.100 0.088 0.000 0.922 88 G HN 1.603 nan 8.290 nan 0.000 0.514 89 D N -1.325 119.143 120.400 0.114 0.000 3.781 89 D HA -0.078 4.562 4.640 0.001 0.000 0.210 89 D C 0.401 176.583 176.300 -0.196 0.000 1.402 89 D CA 1.342 55.326 54.000 -0.027 0.000 1.110 89 D CB -0.694 40.075 40.800 -0.051 0.000 0.665 89 D HN 0.752 nan 8.370 nan 0.000 0.807 90 K N 0.094 120.180 120.400 -0.522 0.000 2.352 90 K HA 0.713 5.033 4.320 0.001 0.000 0.240 90 K C -2.639 173.139 176.600 -1.370 0.000 1.017 90 K CA -1.607 53.986 56.287 -1.158 0.000 0.851 90 K CB 1.491 33.404 32.500 -0.977 0.000 1.261 90 K HN 0.127 nan 8.250 nan 0.000 0.451 91 P HA 0.261 nan 4.420 nan 0.000 0.277 91 P C -0.770 176.153 177.300 -0.629 0.000 1.271 91 P CA -0.364 62.040 63.100 -1.159 0.000 0.795 91 P CB 0.750 31.834 31.700 -1.027 0.000 1.101 92 T N -1.138 113.205 114.554 -0.352 0.000 2.868 92 T HA 0.616 4.966 4.350 0.001 0.000 0.306 92 T C -0.217 174.396 174.700 -0.144 0.000 1.224 92 T CA 0.493 62.450 62.100 -0.238 0.000 1.012 92 T CB 1.297 70.073 68.868 -0.153 0.000 1.221 92 T HN 0.800 nan 8.240 nan 0.000 0.499 93 G N 1.786 110.518 108.800 -0.114 0.000 2.512 93 G HA2 -0.198 3.762 3.960 0.001 0.000 0.240 93 G HA3 -0.198 3.762 3.960 0.001 0.000 0.240 93 G C 0.720 175.586 174.900 -0.057 0.000 1.246 93 G CA 0.518 45.579 45.100 -0.064 0.000 0.919 93 G HN 0.640 nan 8.290 nan 0.000 0.577 94 E N -0.482 119.713 120.200 -0.007 0.000 2.070 94 E HA -0.155 4.196 4.350 0.001 0.000 0.197 94 E C 2.720 179.310 176.600 -0.017 0.000 1.004 94 E CA 1.739 58.161 56.400 0.037 0.000 0.805 94 E CB -0.253 29.510 29.700 0.105 0.000 0.744 94 E HN 0.495 nan 8.360 nan 0.000 0.451 95 L N 1.037 122.220 121.223 -0.066 0.000 1.990 95 L HA -0.194 4.146 4.340 0.001 0.000 0.213 95 L C 2.249 178.951 176.870 -0.280 0.000 1.072 95 L CA 2.463 57.121 54.840 -0.304 0.000 0.755 95 L CB -0.837 41.114 42.059 -0.180 0.000 0.889 95 L HN 0.066 nan 8.230 nan 0.000 0.432 96 A N -1.069 121.614 122.820 -0.228 0.000 2.019 96 A HA 0.020 4.340 4.320 0.001 0.000 0.219 96 A C 2.304 179.803 177.584 -0.141 0.000 1.164 96 A CA 1.532 53.429 52.037 -0.234 0.000 0.644 96 A CB -0.927 17.914 19.000 -0.265 0.000 0.805 96 A HN 0.592 nan 8.150 nan 0.000 0.449 97 A N -0.783 121.975 122.820 -0.104 0.000 2.132 97 A HA 0.469 4.789 4.320 0.001 0.000 0.213 97 A C 2.278 179.840 177.584 -0.036 0.000 1.154 97 A CA 1.247 53.254 52.037 -0.051 0.000 0.753 97 A CB -0.545 18.439 19.000 -0.028 0.000 0.826 97 A HN 0.775 nan 8.150 nan 0.000 0.469 98 A N 0.389 123.164 122.820 -0.075 0.000 1.840 98 A HA -0.022 4.298 4.320 0.001 0.000 0.214 98 A C 2.029 179.589 177.584 -0.040 0.000 1.198 98 A CA 1.366 53.370 52.037 -0.055 0.000 0.608 98 A CB -0.638 18.262 19.000 -0.167 0.000 0.839 98 A HN 0.409 nan 8.150 nan 0.000 0.443 99 I N -0.183 120.340 120.570 -0.077 0.000 2.194 99 I HA -0.335 3.835 4.170 0.001 0.000 0.246 99 I C 2.732 178.938 176.117 0.147 0.000 1.093 99 I CA 1.295 62.623 61.300 0.047 0.000 1.355 99 I CB -0.103 37.818 38.000 -0.133 0.000 1.046 99 I HN 0.388 nan 8.210 nan 0.000 0.413 100 A N -0.894 121.961 122.820 0.058 0.000 2.123 100 A HA -0.184 4.137 4.320 0.001 0.000 0.214 100 A C 2.028 179.645 177.584 0.055 0.000 1.152 100 A CA 1.250 53.337 52.037 0.083 0.000 0.728 100 A CB -0.352 18.670 19.000 0.036 0.000 0.814 100 A HN 0.523 nan 8.150 nan 0.000 0.464 101 D N -0.416 119.996 120.400 0.021 0.000 2.346 101 D HA 0.176 4.817 4.640 0.001 0.000 0.206 101 D C 1.617 177.893 176.300 -0.041 0.000 1.001 101 D CA 0.922 54.924 54.000 0.002 0.000 0.871 101 D CB 0.223 41.028 40.800 0.009 0.000 0.943 101 D HN 0.319 nan 8.370 nan 0.000 0.518 102 A N -0.292 122.467 122.820 -0.102 0.000 1.997 102 A HA 0.126 4.446 4.320 0.001 0.000 0.212 102 A C 0.948 178.227 177.584 -0.508 0.000 1.178 102 A CA 0.279 52.111 52.037 -0.342 0.000 0.698 102 A CB -0.204 18.502 19.000 -0.490 0.000 0.842 102 A HN 0.181 nan 8.150 nan 0.000 0.458 103 F N -0.750 119.253 119.950 0.089 0.000 2.791 103 F HA 0.438 4.966 4.527 0.001 0.000 0.308 103 F C 1.672 177.520 175.800 0.079 0.000 1.138 103 F CA 0.181 58.246 58.000 0.110 0.000 1.294 103 F CB 0.609 39.736 39.000 0.210 0.000 0.975 103 F HN 0.363 nan 8.300 nan 0.000 0.512 104 G N 0.751 109.647 108.800 0.159 0.000 3.444 104 G HA2 -0.289 3.672 3.960 0.001 0.000 0.222 104 G HA3 -0.289 3.672 3.960 0.001 0.000 0.222 104 G C 0.372 175.336 174.900 0.107 0.000 1.358 104 G CA 0.362 45.528 45.100 0.109 0.000 0.880 104 G HN 0.918 nan 8.290 nan 0.000 0.555 105 S N -1.445 114.343 115.700 0.146 0.000 2.567 105 S HA 0.593 5.063 4.470 0.001 0.000 0.270 105 S C 0.237 174.936 174.600 0.165 0.000 1.152 105 S CA 0.497 58.769 58.200 0.120 0.000 0.835 105 S CB 0.962 64.208 63.200 0.076 0.000 1.115 105 S HN 1.423 nan 8.310 nan 0.000 0.459 106 F N 1.647 121.588 119.950 -0.014 0.000 2.373 106 F HA 0.034 4.561 4.527 0.000 0.000 0.300 106 F C 1.527 177.329 175.800 0.004 0.000 1.080 106 F CA 1.731 59.708 58.000 -0.038 0.000 1.417 106 F CB -0.098 38.798 39.000 -0.173 0.000 1.070 106 F HN 0.716 nan 8.300 nan 0.000 0.546 107 D N -0.073 120.320 120.400 -0.011 0.000 2.213 107 D HA -0.078 4.562 4.640 0.001 0.000 0.205 107 D C 2.066 178.278 176.300 -0.147 0.000 0.961 107 D CA 0.854 54.771 54.000 -0.138 0.000 0.853 107 D CB 0.052 40.817 40.800 -0.059 0.000 0.967 107 D HN 0.335 nan 8.370 nan 0.000 0.496 108 K N -0.294 120.087 120.400 -0.032 0.000 2.186 108 K HA -0.037 4.283 4.320 0.001 0.000 0.202 108 K C 1.923 178.511 176.600 -0.021 0.000 1.052 108 K CA 0.165 56.450 56.287 -0.003 0.000 0.965 108 K CB -0.020 32.527 32.500 0.078 0.000 0.746 108 K HN 0.046 nan 8.250 nan 0.000 0.457 109 F N 2.143 121.984 119.950 -0.182 0.000 2.075 109 F HA -0.172 4.356 4.527 0.001 0.000 0.297 109 F C 2.207 177.780 175.800 -0.378 0.000 1.113 109 F CA 1.486 59.212 58.000 -0.456 0.000 1.218 109 F CB -0.301 38.440 39.000 -0.433 0.000 0.984 109 F HN -0.202 nan 8.300 nan 0.000 0.472 110 R N 0.479 120.541 120.500 -0.730 0.000 2.159 110 R HA -0.110 4.230 4.340 0.001 0.000 0.237 110 R C 2.094 178.151 176.300 -0.406 0.000 1.131 110 R CA 1.263 56.842 56.100 -0.869 0.000 0.982 110 R CB -0.547 29.049 30.300 -1.174 0.000 0.868 110 R HN 0.443 nan 8.270 nan 0.000 0.453 111 A N 0.090 122.751 122.820 -0.265 0.000 1.935 111 A HA -0.123 4.197 4.320 0.001 0.000 0.214 111 A C 2.038 179.609 177.584 -0.022 0.000 1.178 111 A CA 0.943 52.931 52.037 -0.081 0.000 0.640 111 A CB -0.412 18.548 19.000 -0.066 0.000 0.825 111 A HN 0.530 nan 8.150 nan 0.000 0.447 112 Q N -1.165 118.576 119.800 -0.097 0.000 1.993 112 Q HA -0.206 4.134 4.340 0.001 0.000 0.202 112 Q C 1.894 177.865 176.000 -0.048 0.000 0.984 112 Q CA 1.980 57.744 55.803 -0.066 0.000 0.837 112 Q CB -0.334 28.358 28.738 -0.077 0.000 0.902 112 Q HN 0.607 nan 8.270 nan 0.000 0.423 113 F N 0.707 120.458 119.950 -0.331 0.000 2.120 113 F HA -0.302 4.225 4.527 0.000 0.000 0.300 113 F C 2.415 178.200 175.800 -0.025 0.000 1.095 113 F CA 2.144 60.022 58.000 -0.204 0.000 1.249 113 F CB -0.237 38.529 39.000 -0.390 0.000 0.995 113 F HN 0.346 nan 8.300 nan 0.000 0.480 114 H N -0.320 118.880 119.070 0.217 0.000 2.495 114 H HA -0.042 4.514 4.556 0.000 0.000 0.287 114 H C 2.075 177.420 175.328 0.027 0.000 1.033 114 H CA 0.901 57.050 56.048 0.168 0.000 1.307 114 H CB 0.077 29.938 29.762 0.164 0.000 1.401 114 H HN 0.399 nan 8.280 nan 0.000 0.555 115 A N 1.260 124.051 122.820 -0.048 0.000 1.855 115 A HA -0.042 4.279 4.320 0.001 0.000 0.215 115 A C 2.677 180.170 177.584 -0.151 0.000 1.191 115 A CA 1.481 53.442 52.037 -0.126 0.000 0.613 115 A CB -1.133 17.843 19.000 -0.039 0.000 0.829 115 A HN 0.506 nan 8.150 nan 0.000 0.442 116 A N -0.409 122.333 122.820 -0.130 0.000 2.024 116 A HA 0.140 4.460 4.320 0.001 0.000 0.220 116 A C 2.335 179.816 177.584 -0.171 0.000 1.164 116 A CA 2.121 54.078 52.037 -0.132 0.000 0.643 116 A CB -0.732 18.160 19.000 -0.180 0.000 0.806 116 A HN 1.059 nan 8.150 nan 0.000 0.451 117 A N -0.748 121.927 122.820 -0.241 0.000 2.030 117 A HA 0.082 4.402 4.320 0.001 0.000 0.215 117 A C 2.196 179.660 177.584 -0.200 0.000 1.164 117 A CA 1.789 53.691 52.037 -0.225 0.000 0.697 117 A CB -0.809 18.038 19.000 -0.255 0.000 0.827 117 A HN 0.694 nan 8.150 nan 0.000 0.457 118 T N -2.860 111.541 114.554 -0.254 0.000 3.100 118 T HA 0.004 4.354 4.350 0.001 0.000 0.253 118 T C 1.125 175.732 174.700 -0.154 0.000 1.118 118 T CA 1.339 63.303 62.100 -0.228 0.000 1.058 118 T CB -0.565 68.112 68.868 -0.319 0.000 0.953 118 T HN 0.449 nan 8.240 nan 0.000 0.515 119 T N -0.026 114.452 114.554 -0.125 0.000 3.215 119 T HA 0.478 4.829 4.350 0.001 0.000 0.271 119 T C 0.326 174.977 174.700 -0.082 0.000 1.012 119 T CA -0.545 61.502 62.100 -0.090 0.000 0.899 119 T CB -0.451 68.377 68.868 -0.066 0.000 1.089 119 T HN 0.158 nan 8.240 nan 0.000 0.552 120 V N 1.965 121.827 119.914 -0.086 0.000 2.843 120 V HA 0.123 4.244 4.120 0.001 0.000 0.305 120 V C 0.519 176.521 176.094 -0.154 0.000 1.065 120 V CA -0.107 62.138 62.300 -0.093 0.000 1.116 120 V CB 0.726 32.511 31.823 -0.062 0.000 0.968 120 V HN 0.541 nan 8.190 nan 0.000 0.487 121 Q N 2.902 122.555 119.800 -0.244 0.000 2.636 121 Q HA 0.549 4.889 4.340 0.001 0.000 0.233 121 Q C 0.528 176.371 176.000 -0.262 0.000 1.143 121 Q CA 0.400 56.064 55.803 -0.232 0.000 0.969 121 Q CB 1.045 29.637 28.738 -0.244 0.000 1.185 121 Q HN 1.095 nan 8.270 nan 0.000 0.546 122 G N 0.277 108.934 108.800 -0.238 0.000 2.255 122 G HA2 -0.142 3.818 3.960 0.001 0.000 0.216 122 G HA3 -0.142 3.818 3.960 0.001 0.000 0.216 122 G C -0.810 173.870 174.900 -0.366 0.000 1.307 122 G CA -0.959 43.971 45.100 -0.284 0.000 1.162 122 G HN 0.329 nan 8.290 nan 0.000 0.494 123 S N 0.052 115.427 115.700 -0.542 0.000 2.601 123 S HA 0.765 5.235 4.470 0.001 0.000 0.271 123 S C 0.644 174.934 174.600 -0.517 0.000 1.305 123 S CA 0.704 58.349 58.200 -0.925 0.000 1.022 123 S CB 1.114 63.112 63.200 -2.004 0.000 0.940 123 S HN 2.141 nan 8.310 nan 0.000 0.525 124 G N 0.214 108.814 108.800 -0.332 0.000 2.342 124 G HA2 0.505 4.465 3.960 0.001 0.000 0.297 124 G HA3 0.505 4.465 3.960 0.001 0.000 0.297 124 G C -2.510 172.476 174.900 0.144 0.000 1.313 124 G CA -0.871 44.331 45.100 0.169 0.000 0.830 124 G HN 0.563 nan 8.290 nan 0.000 0.506 125 W N -0.973 120.371 121.300 0.074 0.000 3.038 125 W HA 0.798 5.458 4.660 0.001 0.000 0.347 125 W C 0.035 176.476 176.519 -0.129 0.000 1.219 125 W CA -0.191 57.123 57.345 -0.051 0.000 1.142 125 W CB 2.022 31.437 29.460 -0.076 0.000 1.484 125 W HN 0.990 nan 8.180 nan 0.000 0.586 126 A N 0.875 123.704 122.820 0.015 0.000 2.355 126 A HA 1.008 5.329 4.320 0.001 0.000 0.324 126 A C -1.238 176.240 177.584 -0.177 0.000 1.117 126 A CA -0.524 51.317 52.037 -0.326 0.000 0.785 126 A CB 1.244 19.706 19.000 -0.896 0.000 1.254 126 A HN 1.131 nan 8.150 nan 0.000 0.453 127 A N 0.880 123.656 122.820 -0.073 0.000 2.549 127 A HA 0.669 4.989 4.320 0.001 0.000 0.297 127 A C -1.488 176.300 177.584 0.341 0.000 1.061 127 A CA -0.411 51.733 52.037 0.178 0.000 0.690 127 A CB 1.261 20.306 19.000 0.075 0.000 1.287 127 A HN 1.888 nan 8.150 nan 0.000 0.402 128 L N 1.584 123.108 121.223 0.501 0.000 2.329 128 L HA 0.929 5.269 4.340 0.001 0.000 0.279 128 L C 0.224 177.363 176.870 0.449 0.000 1.014 128 L CA 0.475 55.640 54.840 0.542 0.000 0.814 128 L CB 1.761 44.202 42.059 0.637 0.000 1.257 128 L HN 1.120 nan 8.230 nan 0.000 0.424 129 G N 3.223 112.312 108.800 0.482 0.000 2.725 129 G HA2 0.357 4.317 3.960 0.001 0.000 0.288 129 G HA3 0.357 4.317 3.960 0.001 0.000 0.288 129 G C -2.394 172.818 174.900 0.520 0.000 1.399 129 G CA -0.603 44.765 45.100 0.446 0.000 0.859 129 G HN 0.750 nan 8.290 nan 0.000 0.479 130 W N 1.798 123.255 121.300 0.261 0.000 2.587 130 W HA 0.528 5.189 4.660 0.000 0.000 0.324 130 W C -1.612 175.025 176.519 0.197 0.000 1.040 130 W CA -0.672 56.815 57.345 0.236 0.000 1.222 130 W CB 2.036 31.624 29.460 0.213 0.000 1.381 130 W HN 0.529 nan 8.180 nan 0.000 0.483 131 D N 3.261 123.370 120.400 -0.484 0.000 2.280 131 D HA 0.127 4.768 4.640 0.001 0.000 0.243 131 D C 1.320 177.225 176.300 -0.657 0.000 1.129 131 D CA 0.102 53.881 54.000 -0.369 0.000 0.848 131 D CB 1.758 42.433 40.800 -0.209 0.000 1.107 131 D HN 0.349 nan 8.370 nan 0.000 0.471 132 T N 1.931 116.317 114.554 -0.280 0.000 2.857 132 T HA -0.144 4.207 4.350 0.001 0.000 0.266 132 T C 1.831 176.469 174.700 -0.103 0.000 1.048 132 T CA 0.301 62.325 62.100 -0.126 0.000 1.139 132 T CB -0.246 68.673 68.868 0.085 0.000 0.874 132 T HN 0.343 nan 8.240 nan 0.000 0.455 133 L N 2.556 123.725 121.223 -0.090 0.000 1.971 133 L HA 0.185 4.525 4.340 0.001 0.000 0.215 133 L C 2.328 179.150 176.870 -0.080 0.000 1.072 133 L CA 2.310 57.116 54.840 -0.057 0.000 0.758 133 L CB -1.175 40.861 42.059 -0.038 0.000 0.889 133 L HN 0.411 nan 8.230 nan 0.000 0.433 134 G N -1.772 106.949 108.800 -0.131 0.000 3.337 134 G HA2 0.059 4.019 3.960 0.001 0.000 0.246 134 G HA3 0.059 4.019 3.960 0.001 0.000 0.246 134 G C 0.007 174.783 174.900 -0.206 0.000 1.131 134 G CA 0.122 45.147 45.100 -0.126 0.000 0.773 134 G HN 0.665 nan 8.290 nan 0.000 0.544 135 N N 0.351 118.829 118.700 -0.370 0.000 2.614 135 N HA -0.173 4.568 4.740 0.001 0.000 0.276 135 N C -0.676 174.382 175.510 -0.755 0.000 1.119 135 N CA 0.854 53.512 53.050 -0.653 0.000 0.742 135 N CB -0.517 37.967 38.487 -0.004 0.000 0.900 135 N HN 0.426 nan 8.380 nan 0.000 0.549 136 K N 0.584 120.381 120.400 -1.006 0.000 2.551 136 K HA 0.434 4.754 4.320 0.001 0.000 0.269 136 K C -0.769 175.665 176.600 -0.277 0.000 0.949 136 K CA -0.866 55.177 56.287 -0.407 0.000 0.849 136 K CB 2.162 34.522 32.500 -0.235 0.000 1.411 136 K HN -0.001 nan 8.250 nan 0.000 0.432 137 L N 3.261 124.533 121.223 0.082 0.000 2.350 137 L HA 0.529 4.869 4.340 0.001 0.000 0.275 137 L C -0.648 176.306 176.870 0.140 0.000 1.099 137 L CA -0.401 54.619 54.840 0.300 0.000 0.808 137 L CB 0.562 42.786 42.059 0.275 0.000 1.149 137 L HN 0.486 nan 8.230 nan 0.000 0.442 138 L N 3.769 125.150 121.223 0.262 0.000 2.622 138 L HA 0.508 4.848 4.340 0.001 0.000 0.258 138 L C -0.960 175.953 176.870 0.071 0.000 0.996 138 L CA -0.566 54.320 54.840 0.076 0.000 0.858 138 L CB 3.018 44.919 42.059 -0.262 0.000 1.449 138 L HN 0.458 nan 8.230 nan 0.000 0.411 139 I N 0.402 120.963 120.570 -0.015 0.000 2.648 139 I HA 0.518 4.688 4.170 0.001 0.000 0.304 139 I C -1.222 174.669 176.117 -0.376 0.000 1.009 139 I CA -0.466 60.827 61.300 -0.012 0.000 1.114 139 I CB 1.967 39.999 38.000 0.053 0.000 1.293 139 I HN 0.279 nan 8.210 nan 0.000 0.449 140 F N 1.802 121.798 119.950 0.077 0.000 2.629 140 F HA 0.443 4.971 4.527 0.000 0.000 0.316 140 F C -0.170 175.630 175.800 0.001 0.000 1.081 140 F CA -0.676 57.355 58.000 0.052 0.000 0.954 140 F CB 1.652 40.701 39.000 0.082 0.000 1.337 140 F HN 0.268 nan 8.300 nan 0.000 0.474 141 Q N 1.936 121.864 119.800 0.215 0.000 2.339 141 Q HA 0.621 4.962 4.340 0.001 0.000 0.268 141 Q C -1.842 174.235 176.000 0.130 0.000 1.027 141 Q CA -0.540 55.347 55.803 0.139 0.000 0.759 141 Q CB 1.893 30.719 28.738 0.146 0.000 1.244 141 Q HN 0.574 nan 8.270 nan 0.000 0.464 142 V N 4.316 124.357 119.914 0.212 0.000 2.539 142 V HA 0.347 4.467 4.120 0.001 0.000 0.292 142 V C -0.818 175.498 176.094 0.371 0.000 1.045 142 V CA -0.514 61.928 62.300 0.238 0.000 0.945 142 V CB 0.892 32.892 31.823 0.295 0.000 0.993 142 V HN 0.609 nan 8.190 nan 0.000 0.464 143 Y N 2.552 122.968 120.300 0.194 0.000 2.341 143 Y HA 0.500 5.050 4.550 0.001 0.000 0.337 143 Y C 0.689 176.726 175.900 0.230 0.000 1.014 143 Y CA -1.509 56.670 58.100 0.132 0.000 1.111 143 Y CB 0.651 39.140 38.460 0.048 0.000 1.194 143 Y HN 0.862 nan 8.280 nan 0.000 0.462 144 D N 0.511 121.152 120.400 0.402 0.000 3.955 144 D HA -0.260 4.381 4.640 0.001 0.000 0.142 144 D C 0.622 177.463 176.300 0.902 0.000 0.877 144 D CA 1.493 55.876 54.000 0.637 0.000 1.100 144 D CB -0.351 40.779 40.800 0.550 0.000 0.533 144 D HN 0.595 nan 8.370 nan 0.000 0.546 145 E N -0.257 120.315 120.200 0.620 0.000 2.467 145 E HA 0.008 4.358 4.350 0.001 0.000 0.213 145 E C 1.165 177.857 176.600 0.153 0.000 0.823 145 E CA 0.408 56.963 56.400 0.259 0.000 1.233 145 E CB 0.371 30.045 29.700 -0.044 0.000 1.233 145 E HN 0.575 nan 8.360 nan 0.000 0.585 146 Q N 0.898 120.852 119.800 0.256 0.000 2.157 146 Q HA 0.231 4.571 4.340 0.001 0.000 0.229 146 Q C -0.194 175.808 176.000 0.003 0.000 0.827 146 Q CA -0.048 55.871 55.803 0.194 0.000 1.055 146 Q CB 0.540 29.376 28.738 0.164 0.000 1.157 146 Q HN -0.168 nan 8.270 nan 0.000 0.482 147 T N 0.797 115.334 114.554 -0.028 0.000 2.887 147 T HA 0.435 4.785 4.350 0.001 0.000 0.292 147 T C -0.257 174.114 174.700 -0.548 0.000 1.087 147 T CA -0.406 61.481 62.100 -0.355 0.000 1.009 147 T CB 1.108 69.918 68.868 -0.095 0.000 1.203 147 T HN 0.192 nan 8.240 nan 0.000 0.518 148 N N 0.119 118.415 118.700 -0.673 0.000 2.920 148 N HA -0.132 4.608 4.740 0.001 0.000 0.247 148 N C -0.996 174.308 175.510 -0.344 0.000 1.123 148 N CA 0.884 53.605 53.050 -0.547 0.000 0.711 148 N CB -1.575 36.447 38.487 -0.776 0.000 1.065 148 N HN 0.628 nan 8.380 nan 0.000 0.554 149 F N -3.043 116.735 119.950 -0.287 0.000 2.741 149 F HA 0.817 5.344 4.527 0.000 0.000 0.313 149 F C -2.423 173.161 175.800 -0.359 0.000 1.153 149 F CA -1.832 55.860 58.000 -0.513 0.000 0.931 149 F CB -0.076 38.462 39.000 -0.769 0.000 1.335 149 F HN -0.236 nan 8.300 nan 0.000 0.460 150 P HA 0.508 nan 4.420 nan 0.000 0.282 150 P C -0.888 176.426 177.300 0.023 0.000 1.259 150 P CA -0.596 62.466 63.100 -0.063 0.000 0.826 150 P CB 1.062 32.736 31.700 -0.042 0.000 1.064 151 L N 0.426 121.650 121.223 0.002 0.000 2.464 151 L HA 0.340 4.681 4.340 0.001 0.000 0.264 151 L C 1.557 178.439 176.870 0.020 0.000 1.199 151 L CA 0.757 55.615 54.840 0.030 0.000 0.818 151 L CB -0.205 41.858 42.059 0.005 0.000 1.102 151 L HN 0.830 nan 8.230 nan 0.000 0.473 152 G N 2.252 111.066 108.800 0.023 0.000 2.155 152 G HA2 -0.252 3.709 3.960 0.001 0.000 0.257 152 G HA3 -0.252 3.709 3.960 0.001 0.000 0.257 152 G C 0.142 175.059 174.900 0.028 0.000 0.983 152 G CA -0.367 44.747 45.100 0.024 0.000 0.676 152 G HN 0.316 nan 8.290 nan 0.000 0.528 153 I N 1.229 121.799 120.570 0.000 0.000 2.428 153 I HA 0.312 4.482 4.170 0.001 0.000 0.289 153 I C 0.903 177.050 176.117 0.049 0.000 1.019 153 I CA -0.387 60.927 61.300 0.023 0.000 1.351 153 I CB 1.624 39.552 38.000 -0.120 0.000 1.412 153 I HN -0.103 nan 8.210 nan 0.000 0.513 154 V N 9.112 129.131 119.914 0.175 0.000 2.432 154 V HA 0.217 4.337 4.120 0.001 0.000 0.271 154 V C -2.029 174.161 176.094 0.159 0.000 1.046 154 V CA -1.520 60.880 62.300 0.166 0.000 0.945 154 V CB 0.852 32.824 31.823 0.247 0.000 0.992 154 V HN 0.606 nan 8.190 nan 0.000 0.471 155 P HA 0.293 nan 4.420 nan 0.000 0.275 155 P C 0.132 177.508 177.300 0.127 0.000 1.228 155 P CA -0.053 63.077 63.100 0.051 0.000 0.786 155 P CB 1.408 33.055 31.700 -0.089 0.000 0.927 156 L N 0.752 122.089 121.223 0.190 0.000 2.758 156 L HA 0.353 4.694 4.340 0.001 0.000 0.234 156 L C 0.285 177.269 176.870 0.190 0.000 1.049 156 L CA 0.198 55.162 54.840 0.206 0.000 0.908 156 L CB 0.175 42.403 42.059 0.281 0.000 1.362 156 L HN 0.250 nan 8.230 nan 0.000 0.499 157 L N 0.434 121.804 121.223 0.244 0.000 2.466 157 L HA 0.667 5.008 4.340 0.001 0.000 0.258 157 L C -1.639 175.451 176.870 0.366 0.000 0.973 157 L CA -0.423 54.572 54.840 0.259 0.000 0.826 157 L CB 2.230 44.441 42.059 0.253 0.000 1.372 157 L HN -0.165 nan 8.230 nan 0.000 0.409 158 L N 3.853 125.317 121.223 0.402 0.000 2.415 158 L HA 0.631 4.971 4.340 0.001 0.000 0.256 158 L C -1.715 175.438 176.870 0.471 0.000 1.010 158 L CA -0.977 54.120 54.840 0.428 0.000 0.826 158 L CB 2.413 44.645 42.059 0.290 0.000 1.405 158 L HN 0.527 nan 8.230 nan 0.000 0.410 159 L N 1.597 122.973 121.223 0.255 0.000 2.406 159 L HA 0.458 4.798 4.340 0.001 0.000 0.270 159 L C -0.792 175.801 176.870 -0.462 0.000 0.982 159 L CA -0.176 54.502 54.840 -0.270 0.000 0.843 159 L CB 1.342 43.031 42.059 -0.617 0.000 1.225 159 L HN 0.425 nan 8.230 nan 0.000 0.412 160 D N 5.649 125.339 120.400 -1.185 0.000 2.346 160 D HA 0.120 4.761 4.640 0.001 0.000 0.260 160 D C 0.634 176.418 176.300 -0.860 0.000 1.252 160 D CA 0.010 52.837 54.000 -1.955 0.000 0.895 160 D CB 0.805 40.296 40.800 -2.181 0.000 1.097 160 D HN 0.558 nan 8.370 nan 0.000 0.489 161 M N 2.541 121.766 119.600 -0.624 0.000 2.431 161 M HA 0.089 4.569 4.480 0.001 0.000 0.237 161 M C -0.058 176.160 176.300 -0.136 0.000 1.130 161 M CA -0.399 54.780 55.300 -0.202 0.000 1.002 161 M CB -0.527 31.999 32.600 -0.124 0.000 1.524 161 M HN 0.277 nan 8.290 nan 0.000 0.482 162 W N 2.225 123.130 121.300 -0.657 0.000 2.137 162 W HA 0.047 4.707 4.660 0.000 0.000 0.344 162 W C 1.585 177.567 176.519 -0.895 0.000 1.286 162 W CA 0.227 57.120 57.345 -0.754 0.000 1.240 162 W CB 0.428 29.220 29.460 -1.114 0.000 1.141 162 W HN 0.270 nan 8.180 nan 0.000 0.579 163 E N 0.130 119.934 120.200 -0.660 0.000 2.051 163 E HA -0.293 4.057 4.350 0.001 0.000 0.192 163 E C 2.039 178.075 176.600 -0.941 0.000 0.991 163 E CA 1.830 57.660 56.400 -0.950 0.000 0.799 163 E CB -0.401 28.959 29.700 -0.567 0.000 0.748 163 E HN 0.672 nan 8.360 nan 0.000 0.449 164 H N -0.533 118.230 119.070 -0.512 0.000 2.518 164 H HA 0.042 4.599 4.556 0.000 0.000 0.292 164 H C 1.642 176.614 175.328 -0.593 0.000 1.068 164 H CA 0.721 56.489 56.048 -0.466 0.000 1.275 164 H CB -0.012 29.432 29.762 -0.531 0.000 1.375 164 H HN 0.118 nan 8.280 nan 0.000 0.563 165 A N 0.479 122.914 122.820 -0.641 0.000 2.208 165 A HA 0.110 4.430 4.320 0.001 0.000 0.209 165 A C 1.080 178.400 177.584 -0.440 0.000 1.161 165 A CA 0.594 52.324 52.037 -0.513 0.000 0.782 165 A CB -0.541 18.130 19.000 -0.549 0.000 0.816 165 A HN 0.669 nan 8.150 nan 0.000 0.477 166 F N -7.414 112.304 119.950 -0.386 0.000 2.960 166 F HA 0.271 4.798 4.527 0.000 0.000 0.403 166 F C 1.199 176.998 175.800 -0.001 0.000 0.955 166 F CA -0.761 57.073 58.000 -0.278 0.000 1.010 166 F CB -0.235 38.379 39.000 -0.644 0.000 1.255 166 F HN -0.036 nan 8.300 nan 0.000 0.559 167 Y N 2.117 122.187 120.300 -0.383 0.000 2.139 167 Y HA -0.224 4.326 4.550 0.000 0.000 0.282 167 Y C 2.140 178.064 175.900 0.040 0.000 1.179 167 Y CA 2.457 60.506 58.100 -0.085 0.000 1.161 167 Y CB -0.276 38.035 38.460 -0.248 0.000 0.970 167 Y HN 0.197 nan 8.280 nan 0.000 0.511 168 L N -0.417 120.882 121.223 0.126 0.000 2.201 168 L HA -0.221 4.119 4.340 0.001 0.000 0.212 168 L C 2.449 179.337 176.870 0.030 0.000 1.105 168 L CA 1.867 56.760 54.840 0.087 0.000 0.775 168 L CB -0.326 41.788 42.059 0.093 0.000 0.913 168 L HN 0.351 nan 8.230 nan 0.000 0.440 169 Q N -1.608 118.224 119.800 0.053 0.000 2.423 169 Q HA -0.062 4.278 4.340 0.001 0.000 0.231 169 Q C 1.398 177.248 176.000 -0.249 0.000 0.894 169 Q CA 0.464 56.205 55.803 -0.104 0.000 0.938 169 Q CB 0.287 28.958 28.738 -0.111 0.000 1.079 169 Q HN 0.458 nan 8.270 nan 0.000 0.552 170 Y N 0.362 120.698 120.300 0.061 0.000 2.444 170 Y HA 0.319 4.870 4.550 0.001 0.000 0.249 170 Y C 0.611 176.455 175.900 -0.093 0.000 1.134 170 Y CA -0.011 58.107 58.100 0.029 0.000 1.261 170 Y CB 0.788 39.306 38.460 0.096 0.000 1.143 170 Y HN 0.024 nan 8.280 nan 0.000 0.523 171 K N 0.073 120.387 120.400 -0.143 0.000 1.957 171 K HA -0.327 3.993 4.320 0.001 0.000 0.155 171 K C 0.915 177.122 176.600 -0.654 0.000 1.342 171 K CA 1.679 57.534 56.287 -0.720 0.000 0.382 171 K CB -1.305 30.979 32.500 -0.360 0.000 0.664 171 K HN 0.433 nan 8.250 nan 0.000 0.799 172 N N 1.283 119.800 118.700 -0.304 0.000 2.467 172 N HA -0.030 4.711 4.740 0.001 0.000 0.184 172 N C 0.538 176.086 175.510 0.063 0.000 1.106 172 N CA 1.080 54.167 53.050 0.062 0.000 0.892 172 N CB 0.135 38.690 38.487 0.112 0.000 0.969 172 N HN 0.170 nan 8.380 nan 0.000 0.454 173 V N 2.929 122.859 119.914 0.027 0.000 2.588 173 V HA -0.041 4.079 4.120 0.001 0.000 0.329 173 V C 1.984 178.018 176.094 -0.101 0.000 1.688 173 V CA 0.082 62.390 62.300 0.013 0.000 1.686 173 V CB -1.122 30.750 31.823 0.080 0.000 1.383 173 V HN 0.424 nan 8.190 nan 0.000 0.492 174 K N -0.292 119.947 120.400 -0.268 0.000 2.442 174 K HA -0.129 4.192 4.320 0.001 0.000 0.200 174 K C 1.406 177.820 176.600 -0.309 0.000 1.045 174 K CA 1.432 57.345 56.287 -0.623 0.000 0.937 174 K CB -0.146 31.930 32.500 -0.706 0.000 0.757 174 K HN 0.437 nan 8.250 nan 0.000 0.474 175 V N 1.808 121.642 119.914 -0.134 0.000 2.871 175 V HA -0.147 3.973 4.120 0.001 0.000 0.256 175 V C 1.481 177.593 176.094 0.030 0.000 1.082 175 V CA 1.678 63.978 62.300 -0.000 0.000 1.105 175 V CB -0.245 31.606 31.823 0.047 0.000 0.713 175 V HN 0.367 nan 8.190 nan 0.000 0.473 176 D N -0.205 120.173 120.400 -0.036 0.000 2.091 176 D HA -0.155 4.486 4.640 0.001 0.000 0.199 176 D C 1.844 177.996 176.300 -0.246 0.000 0.980 176 D CA 1.131 55.119 54.000 -0.021 0.000 0.831 176 D CB -0.274 40.617 40.800 0.151 0.000 0.987 176 D HN 0.420 nan 8.370 nan 0.000 0.460 177 F N 1.652 121.107 119.950 -0.825 0.000 2.154 177 F HA -0.222 4.306 4.527 0.000 0.000 0.301 177 F C 1.914 177.495 175.800 -0.364 0.000 1.087 177 F CA 1.736 59.129 58.000 -1.012 0.000 1.274 177 F CB -0.172 38.233 39.000 -0.992 0.000 1.009 177 F HN -0.055 nan 8.300 nan 0.000 0.485 178 A N -0.698 121.923 122.820 -0.332 0.000 2.206 178 A HA -0.004 4.316 4.320 0.001 0.000 0.211 178 A C 2.149 179.762 177.584 0.049 0.000 1.158 178 A CA 0.839 52.741 52.037 -0.225 0.000 0.761 178 A CB -0.550 18.493 19.000 0.072 0.000 0.801 178 A HN 0.483 nan 8.150 nan 0.000 0.473 179 K N -0.712 119.713 120.400 0.043 0.000 2.168 179 K HA 0.203 4.523 4.320 0.001 0.000 0.201 179 K C 2.145 178.846 176.600 0.168 0.000 1.049 179 K CA 0.734 57.118 56.287 0.163 0.000 0.974 179 K CB -0.055 32.491 32.500 0.077 0.000 0.792 179 K HN 0.353 nan 8.250 nan 0.000 0.463 180 A N 0.772 123.623 122.820 0.053 0.000 2.015 180 A HA -0.157 4.164 4.320 0.001 0.000 0.219 180 A C 1.842 179.419 177.584 -0.011 0.000 1.163 180 A CA 0.929 53.034 52.037 0.112 0.000 0.646 180 A CB -0.667 18.430 19.000 0.162 0.000 0.806 180 A HN 0.447 nan 8.150 nan 0.000 0.448 181 F N -0.349 119.388 119.950 -0.355 0.000 2.161 181 F HA -0.208 4.319 4.527 0.000 0.000 0.300 181 F C 1.702 177.269 175.800 -0.389 0.000 1.089 181 F CA 1.576 59.290 58.000 -0.476 0.000 1.282 181 F CB -0.583 38.002 39.000 -0.692 0.000 1.010 181 F HN 0.390 nan 8.300 nan 0.000 0.485 182 W N 0.795 121.945 121.300 -0.250 0.000 2.480 182 W HA -0.171 4.489 4.660 0.000 0.000 0.257 182 W C 1.647 178.014 176.519 -0.252 0.000 1.235 182 W CA 0.718 57.897 57.345 -0.277 0.000 1.218 182 W CB -0.669 28.778 29.460 -0.022 0.000 1.131 182 W HN 0.025 nan 8.180 nan 0.000 0.606 183 N N -0.354 118.254 118.700 -0.154 0.000 2.353 183 N HA -0.034 4.707 4.740 0.001 0.000 0.185 183 N C 1.536 176.802 175.510 -0.408 0.000 1.098 183 N CA 1.226 54.116 53.050 -0.266 0.000 0.872 183 N CB 0.113 38.253 38.487 -0.578 0.000 0.970 183 N HN 0.255 nan 8.380 nan 0.000 0.467 184 V N -3.083 116.546 119.914 -0.474 0.000 3.605 184 V HA 0.281 4.402 4.120 0.001 0.000 0.284 184 V C 0.819 176.615 176.094 -0.496 0.000 1.386 184 V CA -0.225 61.804 62.300 -0.452 0.000 1.053 184 V CB -0.238 31.352 31.823 -0.387 0.000 0.857 184 V HN -0.248 nan 8.190 nan 0.000 0.436 185 V N 3.706 123.216 119.914 -0.674 0.000 2.720 185 V HA 0.079 4.200 4.120 0.001 0.000 0.307 185 V C 0.535 176.314 176.094 -0.526 0.000 1.071 185 V CA 0.919 62.745 62.300 -0.789 0.000 1.199 185 V CB 0.292 31.486 31.823 -1.049 0.000 0.900 185 V HN 0.751 nan 8.190 nan 0.000 0.494 186 N N 3.737 122.180 118.700 -0.429 0.000 2.621 186 N HA 0.189 4.930 4.740 0.001 0.000 0.237 186 N C 0.146 175.560 175.510 -0.160 0.000 0.997 186 N CA -0.679 52.263 53.050 -0.179 0.000 0.918 186 N CB 0.495 38.941 38.487 -0.068 0.000 1.122 186 N HN 0.621 nan 8.380 nan 0.000 0.510 187 W N 2.569 123.854 121.300 -0.024 0.000 2.611 187 W HA 0.076 4.736 4.660 0.000 0.000 0.251 187 W C 1.913 178.432 176.519 0.001 0.000 1.265 187 W CA 0.482 57.821 57.345 -0.010 0.000 1.295 187 W CB 0.003 29.437 29.460 -0.043 0.000 1.129 187 W HN 0.707 nan 8.180 nan 0.000 0.630 188 A N -0.242 122.685 122.820 0.178 0.000 2.014 188 A HA -0.174 4.146 4.320 0.001 0.000 0.218 188 A C 1.585 179.235 177.584 0.109 0.000 1.163 188 A CA 1.854 53.967 52.037 0.126 0.000 0.652 188 A CB -0.671 18.382 19.000 0.088 0.000 0.808 188 A HN 0.312 nan 8.150 nan 0.000 0.449 189 D N -0.532 119.922 120.400 0.090 0.000 2.091 189 D HA -0.116 4.525 4.640 0.001 0.000 0.199 189 D C 1.838 178.196 176.300 0.097 0.000 0.980 189 D CA 1.605 55.652 54.000 0.079 0.000 0.831 189 D CB -0.024 40.812 40.800 0.060 0.000 0.987 189 D HN 0.097 nan 8.370 nan 0.000 0.460 190 V N 0.478 120.448 119.914 0.094 0.000 2.231 190 V HA -0.312 3.809 4.120 0.001 0.000 0.248 190 V C 2.555 178.767 176.094 0.197 0.000 1.054 190 V CA 2.114 64.498 62.300 0.139 0.000 1.015 190 V CB -0.804 31.096 31.823 0.129 0.000 0.638 190 V HN 0.333 nan 8.190 nan 0.000 0.444 191 Q N -0.572 119.358 119.800 0.217 0.000 2.181 191 Q HA -0.198 4.142 4.340 0.001 0.000 0.205 191 Q C 2.506 178.612 176.000 0.177 0.000 0.980 191 Q CA 1.779 57.703 55.803 0.203 0.000 0.862 191 Q CB -0.220 28.613 28.738 0.158 0.000 0.905 191 Q HN 0.685 nan 8.270 nan 0.000 0.429 192 S N 0.051 115.829 115.700 0.129 0.000 2.414 192 S HA -0.050 4.420 4.470 0.001 0.000 0.227 192 S C 1.703 176.347 174.600 0.072 0.000 1.022 192 S CA 0.471 58.721 58.200 0.083 0.000 0.958 192 S CB 0.088 63.329 63.200 0.069 0.000 0.797 192 S HN 0.279 nan 8.310 nan 0.000 0.493 193 R N -0.948 119.613 120.500 0.101 0.000 2.148 193 R HA -0.004 4.337 4.340 0.001 0.000 0.223 193 R C 2.036 178.383 176.300 0.079 0.000 1.088 193 R CA 1.275 57.424 56.100 0.082 0.000 0.985 193 R CB -0.382 29.987 30.300 0.116 0.000 0.880 193 R HN 0.612 nan 8.270 nan 0.000 0.451 194 Y N 0.917 121.206 120.300 -0.018 0.000 2.286 194 Y HA 0.032 4.582 4.550 0.001 0.000 0.293 194 Y C 2.149 177.937 175.900 -0.186 0.000 1.124 194 Y CA 0.786 58.822 58.100 -0.106 0.000 1.178 194 Y CB -0.196 38.239 38.460 -0.042 0.000 1.010 194 Y HN -0.034 nan 8.280 nan 0.000 0.536 195 A N 0.354 123.061 122.820 -0.188 0.000 1.969 195 A HA 0.021 4.341 4.320 0.001 0.000 0.218 195 A C 2.333 179.753 177.584 -0.273 0.000 1.169 195 A CA 1.528 53.381 52.037 -0.306 0.000 0.635 195 A CB -1.222 17.727 19.000 -0.085 0.000 0.810 195 A HN 0.553 nan 8.150 nan 0.000 0.445 196 A N -0.299 122.418 122.820 -0.170 0.000 1.930 196 A HA 0.338 4.658 4.320 0.001 0.000 0.215 196 A C 2.430 179.900 177.584 -0.191 0.000 1.176 196 A CA 1.490 53.448 52.037 -0.132 0.000 0.632 196 A CB -0.815 18.151 19.000 -0.057 0.000 0.819 196 A HN 0.910 nan 8.150 nan 0.000 0.445 197 A N 0.106 122.773 122.820 -0.254 0.000 1.902 197 A HA -0.090 4.231 4.320 0.001 0.000 0.217 197 A C 2.101 179.359 177.584 -0.543 0.000 1.181 197 A CA 2.133 53.982 52.037 -0.314 0.000 0.623 197 A CB -1.313 17.495 19.000 -0.321 0.000 0.818 197 A HN 0.671 nan 8.150 nan 0.000 0.443 198 T N -1.982 112.084 114.554 -0.815 0.000 3.317 198 T HA 0.289 4.639 4.350 0.001 0.000 0.250 198 T C 0.701 175.198 174.700 -0.339 0.000 1.106 198 T CA 0.497 62.164 62.100 -0.722 0.000 0.986 198 T CB -0.191 68.110 68.868 -0.946 0.000 1.010 198 T HN 0.166 nan 8.240 nan 0.000 0.560 199 S N 0.000 115.565 115.700 -0.226 0.000 2.498 199 S HA 0.000 4.470 4.470 0.001 0.000 0.327 199 S CA 0.000 58.126 58.200 -0.124 0.000 1.107 199 S CB 0.000 63.136 63.200 -0.107 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517