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 1gn2_1_H DATA FIRST_RESID 2 DATA SEQUENCE AEYTLPDLDW DYGALEPHIS GQINELHHSK HHATYVKGAN DAVAKLEEAR DATA SEQUENCE AKEDHSAILL NEKNLAFNLA GHVNHTIWWK NLSPNGGDKP TGELAAAIAD DATA SEQUENCE AFGSFDKFRA QFHAAATTVQ GCGWAALGWD TLGNKLLIFQ VYDHQTNFPL 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 0.000 177.472 177.584 -0.186 0.000 1.274 2 A CA 0.000 51.973 52.037 -0.106 0.000 0.836 2 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 3 E N -0.620 119.500 120.200 -0.133 0.000 2.455 3 E HA 0.197 4.548 4.350 0.001 0.000 0.259 3 E C -1.003 175.497 176.600 -0.167 0.000 1.245 3 E CA 0.609 56.926 56.400 -0.138 0.000 1.013 3 E CB 0.185 29.865 29.700 -0.033 0.000 0.978 3 E HN 0.464 nan 8.360 nan 0.000 0.479 4 Y N -0.080 120.240 120.300 0.032 0.000 2.320 4 Y HA 0.235 4.786 4.550 0.001 0.000 0.324 4 Y C 0.630 176.523 175.900 -0.012 0.000 1.190 4 Y CA -0.310 57.826 58.100 0.060 0.000 1.215 4 Y CB 1.653 40.138 38.460 0.041 0.000 1.221 4 Y HN 0.381 nan 8.280 nan 0.000 0.486 5 T N 0.599 115.269 114.554 0.192 0.000 2.909 5 T HA 0.387 4.737 4.350 0.001 0.000 0.299 5 T C -1.280 173.434 174.700 0.024 0.000 1.073 5 T CA -1.044 61.087 62.100 0.052 0.000 0.999 5 T CB 1.387 70.285 68.868 0.050 0.000 1.098 5 T HN 0.419 nan 8.240 nan 0.000 0.477 6 L N 4.764 125.932 121.223 -0.092 0.000 2.456 6 L HA 0.387 4.728 4.340 0.001 0.000 0.277 6 L C -1.799 175.018 176.870 -0.089 0.000 1.124 6 L CA -1.433 53.282 54.840 -0.208 0.000 0.880 6 L CB -0.370 41.524 42.059 -0.276 0.000 1.192 6 L HN 0.571 nan 8.230 nan 0.000 0.463 7 P HA 0.138 nan 4.420 nan 0.000 0.273 7 P C -1.053 176.266 177.300 0.033 0.000 1.250 7 P CA -0.380 62.750 63.100 0.050 0.000 0.793 7 P CB 0.789 32.572 31.700 0.139 0.000 1.011 8 D N 0.184 120.556 120.400 -0.047 0.000 2.175 8 D HA 0.330 4.971 4.640 0.001 0.000 0.248 8 D C 0.318 176.416 176.300 -0.338 0.000 1.047 8 D CA -0.357 53.547 54.000 -0.160 0.000 0.883 8 D CB 1.255 41.967 40.800 -0.146 0.000 1.180 8 D HN 0.234 nan 8.370 nan 0.000 0.438 9 L N 1.320 122.166 121.223 -0.629 0.000 2.436 9 L HA 0.112 4.453 4.340 0.001 0.000 0.265 9 L C 1.009 177.447 176.870 -0.720 0.000 1.168 9 L CA -0.335 53.971 54.840 -0.891 0.000 0.815 9 L CB 0.462 41.759 42.059 -1.269 0.000 1.109 9 L HN 0.215 nan 8.230 nan 0.000 0.462 10 D N 1.187 121.077 120.400 -0.849 0.000 2.325 10 D HA 0.087 4.728 4.640 0.001 0.000 0.234 10 D C -0.276 175.857 176.300 -0.278 0.000 1.122 10 D CA 0.424 54.164 54.000 -0.433 0.000 0.850 10 D CB 0.151 40.837 40.800 -0.190 0.000 0.921 10 D HN 0.360 nan 8.370 nan 0.000 0.513 11 W N -0.917 120.310 121.300 -0.122 0.000 2.961 11 W HA 0.372 5.033 4.660 0.002 0.000 0.368 11 W C -0.875 175.531 176.519 -0.188 0.000 1.213 11 W CA -0.880 56.399 57.345 -0.111 0.000 1.173 11 W CB 0.007 29.436 29.460 -0.050 0.000 1.487 11 W HN -0.349 nan 8.180 nan 0.000 0.585 12 D N -0.375 120.173 120.400 0.246 0.000 2.264 12 D HA 0.218 4.859 4.640 0.001 0.000 0.249 12 D C 0.882 177.322 176.300 0.234 0.000 1.070 12 D CA -0.187 53.841 54.000 0.046 0.000 0.912 12 D CB 0.928 41.759 40.800 0.051 0.000 1.193 12 D HN 0.201 nan 8.370 nan 0.000 0.427 13 Y N 1.597 121.997 120.300 0.167 0.000 2.139 13 Y HA -0.107 4.443 4.550 0.001 0.000 0.282 13 Y C 2.425 178.451 175.900 0.211 0.000 1.179 13 Y CA 1.630 59.855 58.100 0.208 0.000 1.161 13 Y CB -0.907 37.628 38.460 0.124 0.000 0.970 13 Y HN 0.588 nan 8.280 nan 0.000 0.511 14 G N -1.110 107.867 108.800 0.294 0.000 2.572 14 G HA2 -0.010 3.951 3.960 0.001 0.000 0.216 14 G HA3 -0.010 3.951 3.960 0.001 0.000 0.216 14 G C 1.877 176.848 174.900 0.120 0.000 1.133 14 G CA 0.565 45.779 45.100 0.189 0.000 0.791 14 G HN 0.474 nan 8.290 nan 0.000 0.538 15 A N 0.539 123.420 122.820 0.101 0.000 2.148 15 A HA -0.001 4.320 4.320 0.001 0.000 0.222 15 A C 2.090 179.620 177.584 -0.090 0.000 1.161 15 A CA 1.058 53.092 52.037 -0.004 0.000 0.662 15 A CB -0.255 18.729 19.000 -0.026 0.000 0.799 15 A HN 0.413 nan 8.150 nan 0.000 0.466 16 L N -0.299 120.886 121.223 -0.063 0.000 2.607 16 L HA 0.112 4.452 4.340 0.001 0.000 0.228 16 L C 0.225 177.155 176.870 0.100 0.000 1.123 16 L CA -0.402 54.416 54.840 -0.037 0.000 0.890 16 L CB -0.135 41.867 42.059 -0.095 0.000 1.103 16 L HN 0.331 nan 8.230 nan 0.000 0.468 17 E N 1.669 121.915 120.200 0.077 0.000 2.398 17 E HA 0.013 4.364 4.350 0.001 0.000 0.263 17 E C -1.507 175.084 176.600 -0.015 0.000 1.046 17 E CA -1.234 55.195 56.400 0.049 0.000 0.908 17 E CB 0.476 30.201 29.700 0.042 0.000 0.963 17 E HN -0.003 nan 8.360 nan 0.000 0.431 18 P HA -0.013 nan 4.420 nan 0.000 0.240 18 P C 0.468 177.688 177.300 -0.134 0.000 1.190 18 P CA 0.838 63.835 63.100 -0.173 0.000 0.781 18 P CB 0.149 31.709 31.700 -0.233 0.000 0.931 19 H N 0.223 119.371 119.070 0.129 0.000 2.353 19 H HA 0.017 4.574 4.556 0.002 0.000 0.298 19 H C 0.763 176.290 175.328 0.331 0.000 1.103 19 H CA 0.947 57.118 56.048 0.205 0.000 1.293 19 H CB -0.415 29.413 29.762 0.110 0.000 1.372 19 H HN 0.154 nan 8.280 nan 0.000 0.501 20 I N 0.571 121.361 120.570 0.366 0.000 2.529 20 I HA 0.087 4.257 4.170 0.001 0.000 0.284 20 I C -0.272 176.024 176.117 0.299 0.000 1.088 20 I CA -0.837 60.718 61.300 0.426 0.000 1.062 20 I CB 1.864 40.158 38.000 0.489 0.000 1.218 20 I HN 0.119 nan 8.210 nan 0.000 0.442 21 S N 3.842 119.697 115.700 0.258 0.000 2.558 21 S HA 0.071 4.542 4.470 0.001 0.000 0.287 21 S C 1.419 176.148 174.600 0.215 0.000 1.321 21 S CA 0.498 58.808 58.200 0.184 0.000 1.048 21 S CB 1.375 64.656 63.200 0.134 0.000 0.844 21 S HN 0.843 nan 8.310 nan 0.000 0.512 22 G N 1.469 110.378 108.800 0.181 0.000 2.408 22 G HA2 -0.193 3.768 3.960 0.001 0.000 0.217 22 G HA3 -0.193 3.768 3.960 0.001 0.000 0.217 22 G C 1.301 176.294 174.900 0.155 0.000 1.150 22 G CA 0.813 46.039 45.100 0.210 0.000 0.776 22 G HN 0.842 nan 8.290 nan 0.000 0.542 23 Q N -0.283 119.590 119.800 0.121 0.000 2.152 23 Q HA -0.116 4.225 4.340 0.001 0.000 0.206 23 Q C 2.535 178.595 176.000 0.100 0.000 0.985 23 Q CA 1.134 56.987 55.803 0.083 0.000 0.863 23 Q CB -0.179 28.605 28.738 0.077 0.000 0.904 23 Q HN 0.586 nan 8.270 nan 0.000 0.422 24 I N 0.825 121.495 120.570 0.167 0.000 2.090 24 I HA -0.315 3.855 4.170 0.001 0.000 0.236 24 I C 1.936 178.245 176.117 0.319 0.000 1.064 24 I CA 1.031 62.469 61.300 0.229 0.000 1.324 24 I CB -0.403 37.762 38.000 0.275 0.000 1.044 24 I HN 0.218 nan 8.210 nan 0.000 0.399 25 N N 0.562 119.494 118.700 0.387 0.000 2.184 25 N HA -0.272 4.469 4.740 0.001 0.000 0.190 25 N C 1.689 177.197 175.510 -0.004 0.000 1.011 25 N CA 1.443 54.777 53.050 0.474 0.000 0.867 25 N CB -0.354 38.450 38.487 0.529 0.000 0.993 25 N HN 0.488 nan 8.380 nan 0.000 0.433 26 E N 0.466 120.463 120.200 -0.339 0.000 2.028 26 E HA -0.069 4.281 4.350 0.001 0.000 0.190 26 E C 1.928 178.386 176.600 -0.237 0.000 0.984 26 E CA 0.605 56.541 56.400 -0.775 0.000 0.800 26 E CB -0.026 29.318 29.700 -0.594 0.000 0.758 26 E HN 0.253 nan 8.360 nan 0.000 0.448 27 L N -0.029 121.185 121.223 -0.015 0.000 2.141 27 L HA -0.126 4.214 4.340 0.001 0.000 0.209 27 L C 2.637 179.627 176.870 0.200 0.000 1.094 27 L CA 1.135 56.000 54.840 0.042 0.000 0.763 27 L CB -0.539 41.558 42.059 0.063 0.000 0.908 27 L HN 0.320 nan 8.230 nan 0.000 0.437 28 H N -1.138 118.095 119.070 0.272 0.000 2.321 28 H HA -0.231 4.326 4.556 0.001 0.000 0.300 28 H C 2.391 178.052 175.328 0.553 0.000 1.087 28 H CA 1.804 58.138 56.048 0.476 0.000 1.319 28 H CB 0.220 30.389 29.762 0.678 0.000 1.379 28 H HN 0.372 nan 8.280 nan 0.000 0.501 29 H N -0.134 119.197 119.070 0.434 0.000 2.294 29 H HA -0.094 4.463 4.556 0.001 0.000 0.306 29 H C 2.516 177.903 175.328 0.099 0.000 1.065 29 H CA 1.680 57.873 56.048 0.240 0.000 1.343 29 H CB -0.050 29.585 29.762 -0.211 0.000 1.396 29 H HN 0.423 nan 8.280 nan 0.000 0.506 30 S N -0.079 115.632 115.700 0.018 0.000 2.447 30 S HA -0.021 4.449 4.470 0.001 0.000 0.233 30 S C 1.670 176.207 174.600 -0.105 0.000 1.006 30 S CA 0.627 58.792 58.200 -0.057 0.000 0.957 30 S CB 0.176 63.399 63.200 0.038 0.000 0.773 30 S HN 0.307 nan 8.310 nan 0.000 0.507 31 K N 0.034 120.363 120.400 -0.119 0.000 2.354 31 K HA 0.242 4.563 4.320 0.001 0.000 0.210 31 K C 2.042 178.461 176.600 -0.302 0.000 1.184 31 K CA 0.550 56.690 56.287 -0.244 0.000 0.880 31 K CB -0.843 31.440 32.500 -0.363 0.000 1.328 31 K HN 0.380 nan 8.250 nan 0.000 0.466 32 H N 0.856 119.850 119.070 -0.127 0.000 2.256 32 H HA -0.115 4.442 4.556 0.001 0.000 0.299 32 H C 2.204 177.354 175.328 -0.297 0.000 1.071 32 H CA 1.834 57.720 56.048 -0.270 0.000 1.280 32 H CB -0.491 29.100 29.762 -0.285 0.000 1.370 32 H HN 0.418 nan 8.280 nan 0.000 0.490 33 H N 0.374 119.381 119.070 -0.105 0.000 2.387 33 H HA -0.064 4.493 4.556 0.001 0.000 0.299 33 H C 2.248 177.507 175.328 -0.115 0.000 1.090 33 H CA 0.903 56.907 56.048 -0.074 0.000 1.332 33 H CB 0.201 30.014 29.762 0.085 0.000 1.386 33 H HN 0.361 nan 8.280 nan 0.000 0.516 34 A N -0.334 122.456 122.820 -0.050 0.000 1.940 34 A HA -0.191 4.130 4.320 0.001 0.000 0.219 34 A C 2.420 179.930 177.584 -0.123 0.000 1.176 34 A CA 2.036 53.992 52.037 -0.136 0.000 0.631 34 A CB -0.943 17.957 19.000 -0.166 0.000 0.814 34 A HN 0.494 nan 8.150 nan 0.000 0.446 35 T N -1.301 113.141 114.554 -0.187 0.000 2.788 35 T HA -0.122 4.229 4.350 0.001 0.000 0.268 35 T C 1.676 176.240 174.700 -0.227 0.000 1.044 35 T CA 1.696 63.653 62.100 -0.238 0.000 1.139 35 T CB -0.391 68.274 68.868 -0.338 0.000 0.867 35 T HN 0.567 nan 8.240 nan 0.000 0.454 36 Y N 0.789 121.032 120.300 -0.095 0.000 2.220 36 Y HA -0.018 4.533 4.550 0.001 0.000 0.291 36 Y C 2.545 178.350 175.900 -0.158 0.000 1.129 36 Y CA -0.129 57.884 58.100 -0.145 0.000 1.161 36 Y CB -0.990 37.343 38.460 -0.211 0.000 0.997 36 Y HN -0.007 nan 8.280 nan 0.000 0.522 37 V N 0.457 120.354 119.914 -0.028 0.000 2.343 37 V HA -0.314 3.806 4.120 0.001 0.000 0.247 37 V C 2.365 178.408 176.094 -0.084 0.000 1.051 37 V CA 2.269 64.439 62.300 -0.216 0.000 1.036 37 V CB -0.599 31.056 31.823 -0.280 0.000 0.654 37 V HN 0.312 nan 8.190 nan 0.000 0.451 38 K N 1.183 121.549 120.400 -0.056 0.000 2.057 38 K HA -0.064 4.257 4.320 0.001 0.000 0.206 38 K C 2.054 178.662 176.600 0.014 0.000 1.050 38 K CA 1.943 58.218 56.287 -0.020 0.000 0.935 38 K CB -0.982 31.498 32.500 -0.034 0.000 0.715 38 K HN 0.340 nan 8.250 nan 0.000 0.439 39 G N 0.028 108.837 108.800 0.015 0.000 2.422 39 G HA2 -0.229 3.732 3.960 0.001 0.000 0.218 39 G HA3 -0.229 3.732 3.960 0.001 0.000 0.218 39 G C 1.642 176.583 174.900 0.068 0.000 1.146 39 G CA 0.890 46.024 45.100 0.057 0.000 0.769 39 G HN 0.469 nan 8.290 nan 0.000 0.547 40 A N 1.215 124.053 122.820 0.029 0.000 1.898 40 A HA -0.067 4.254 4.320 0.001 0.000 0.216 40 A C 2.308 179.985 177.584 0.155 0.000 1.181 40 A CA 1.790 53.833 52.037 0.009 0.000 0.620 40 A CB -0.400 18.455 19.000 -0.242 0.000 0.819 40 A HN 0.337 nan 8.150 nan 0.000 0.442 41 N N 0.556 119.362 118.700 0.176 0.000 2.106 41 N HA -0.126 4.615 4.740 0.001 0.000 0.188 41 N C 1.157 176.740 175.510 0.121 0.000 1.029 41 N CA 1.547 54.712 53.050 0.192 0.000 0.848 41 N CB -0.515 38.053 38.487 0.134 0.000 1.007 41 N HN 0.406 nan 8.380 nan 0.000 0.423 42 D N 1.039 121.492 120.400 0.088 0.000 2.123 42 D HA -0.085 4.556 4.640 0.001 0.000 0.196 42 D C 1.830 178.181 176.300 0.085 0.000 0.992 42 D CA 1.161 55.205 54.000 0.073 0.000 0.833 42 D CB -0.345 40.492 40.800 0.061 0.000 0.954 42 D HN 0.232 nan 8.370 nan 0.000 0.455 43 A N 0.504 123.385 122.820 0.101 0.000 1.908 43 A HA -0.159 4.161 4.320 0.001 0.000 0.218 43 A C 2.550 180.199 177.584 0.109 0.000 1.181 43 A CA 1.390 53.491 52.037 0.106 0.000 0.627 43 A CB -0.811 18.258 19.000 0.115 0.000 0.818 43 A HN 0.158 nan 8.150 nan 0.000 0.445 44 V N -0.218 119.774 119.914 0.130 0.000 2.343 44 V HA -0.259 3.861 4.120 0.001 0.000 0.247 44 V C 3.046 179.194 176.094 0.089 0.000 1.051 44 V CA 2.009 64.384 62.300 0.125 0.000 1.036 44 V CB -1.182 30.736 31.823 0.158 0.000 0.654 44 V HN 0.633 nan 8.190 nan 0.000 0.451 45 A N -0.763 122.104 122.820 0.079 0.000 1.898 45 A HA -0.178 4.143 4.320 0.001 0.000 0.216 45 A C 2.281 179.899 177.584 0.057 0.000 1.181 45 A CA 1.465 53.537 52.037 0.058 0.000 0.620 45 A CB -0.433 18.596 19.000 0.048 0.000 0.819 45 A HN 0.364 nan 8.150 nan 0.000 0.442 46 K N -0.273 120.166 120.400 0.064 0.000 2.152 46 K HA -0.095 4.225 4.320 0.001 0.000 0.206 46 K C 1.830 178.472 176.600 0.071 0.000 1.048 46 K CA 1.121 57.445 56.287 0.061 0.000 0.933 46 K CB -0.567 31.972 32.500 0.066 0.000 0.721 46 K HN 0.557 nan 8.250 nan 0.000 0.447 47 L N 0.323 121.597 121.223 0.086 0.000 2.056 47 L HA -0.177 4.164 4.340 0.001 0.000 0.207 47 L C 2.413 179.340 176.870 0.095 0.000 1.078 47 L CA 1.217 56.122 54.840 0.109 0.000 0.749 47 L CB -0.269 41.854 42.059 0.107 0.000 0.901 47 L HN 0.173 nan 8.230 nan 0.000 0.433 48 E N -0.022 120.218 120.200 0.068 0.000 2.031 48 E HA -0.298 4.052 4.350 0.001 0.000 0.193 48 E C 2.120 178.738 176.600 0.030 0.000 0.994 48 E CA 1.568 57.997 56.400 0.048 0.000 0.800 48 E CB -0.018 29.704 29.700 0.037 0.000 0.752 48 E HN 0.384 nan 8.360 nan 0.000 0.447 49 E N -0.098 120.118 120.200 0.027 0.000 2.118 49 E HA -0.244 4.107 4.350 0.001 0.000 0.195 49 E C 1.866 178.459 176.600 -0.012 0.000 0.992 49 E CA 1.095 57.500 56.400 0.009 0.000 0.804 49 E CB -0.111 29.597 29.700 0.013 0.000 0.741 49 E HN 0.281 nan 8.360 nan 0.000 0.458 50 A N 1.107 123.926 122.820 -0.002 0.000 1.930 50 A HA -0.099 4.222 4.320 0.001 0.000 0.217 50 A C 2.194 179.658 177.584 -0.201 0.000 1.175 50 A CA 1.114 53.108 52.037 -0.073 0.000 0.627 50 A CB -0.347 18.669 19.000 0.028 0.000 0.815 50 A HN 0.162 nan 8.150 nan 0.000 0.443 51 R N -0.696 119.769 120.500 -0.059 0.000 2.092 51 R HA -0.036 4.305 4.340 0.001 0.000 0.231 51 R C 2.473 178.741 176.300 -0.054 0.000 1.119 51 R CA 1.103 57.180 56.100 -0.037 0.000 0.970 51 R CB -0.325 30.019 30.300 0.074 0.000 0.864 51 R HN 0.516 nan 8.270 nan 0.000 0.440 52 A N 1.563 124.361 122.820 -0.036 0.000 1.873 52 A HA -0.142 4.178 4.320 0.001 0.000 0.215 52 A C 1.713 179.270 177.584 -0.046 0.000 1.186 52 A CA 1.238 53.258 52.037 -0.028 0.000 0.616 52 A CB -0.183 18.808 19.000 -0.014 0.000 0.823 52 A HN 0.175 nan 8.150 nan 0.000 0.442 53 K N -0.110 120.252 120.400 -0.063 0.000 2.504 53 K HA -0.009 4.312 4.320 0.001 0.000 0.195 53 K C -0.497 176.049 176.600 -0.090 0.000 1.036 53 K CA 0.741 56.990 56.287 -0.064 0.000 0.984 53 K CB -0.131 32.336 32.500 -0.056 0.000 0.788 53 K HN 0.623 nan 8.250 nan 0.000 0.488 54 E N 1.512 121.630 120.200 -0.137 0.000 2.271 54 E HA -0.193 4.158 4.350 0.001 0.000 0.223 54 E C -0.744 175.752 176.600 -0.173 0.000 1.223 54 E CA 0.544 56.852 56.400 -0.153 0.000 0.704 54 E CB -1.151 28.509 29.700 -0.068 0.000 1.194 54 E HN 0.289 nan 8.360 nan 0.000 0.375 55 D N -0.247 119.989 120.400 -0.273 0.000 2.363 55 D HA 0.134 4.775 4.640 0.001 0.000 0.258 55 D C -0.491 175.678 176.300 -0.218 0.000 1.259 55 D CA -0.532 53.362 54.000 -0.178 0.000 0.921 55 D CB 0.506 41.251 40.800 -0.091 0.000 1.201 55 D HN 0.145 nan 8.370 nan 0.000 0.524 56 H N 1.671 120.749 119.070 0.013 0.000 2.640 56 H HA 0.149 4.706 4.556 0.001 0.000 0.312 56 H C 1.503 176.839 175.328 0.014 0.000 1.110 56 H CA 0.286 56.343 56.048 0.015 0.000 1.098 56 H CB 0.184 29.955 29.762 0.015 0.000 1.485 56 H HN 0.399 nan 8.280 nan 0.000 0.526 57 S N -0.409 115.344 115.700 0.089 0.000 2.402 57 S HA -0.058 4.413 4.470 0.001 0.000 0.229 57 S C 1.829 176.468 174.600 0.066 0.000 1.021 57 S CA 0.639 58.878 58.200 0.065 0.000 0.974 57 S CB 0.140 63.361 63.200 0.036 0.000 0.800 57 S HN 0.346 nan 8.310 nan 0.000 0.484 58 A N 0.388 123.253 122.820 0.076 0.000 2.684 58 A HA 0.562 4.883 4.320 0.001 0.000 0.288 58 A C 1.292 178.923 177.584 0.078 0.000 1.337 58 A CA -0.486 51.590 52.037 0.065 0.000 0.946 58 A CB -0.692 18.341 19.000 0.055 0.000 1.093 58 A HN 0.403 nan 8.150 nan 0.000 0.543 59 I N -0.545 120.078 120.570 0.089 0.000 2.151 59 I HA -0.284 3.886 4.170 0.001 0.000 0.243 59 I C 2.110 178.247 176.117 0.033 0.000 1.080 59 I CA 1.716 63.051 61.300 0.059 0.000 1.339 59 I CB -0.081 37.919 38.000 0.000 0.000 1.039 59 I HN 0.494 nan 8.210 nan 0.000 0.409 60 L N -0.557 120.683 121.223 0.028 0.000 2.042 60 L HA -0.220 4.121 4.340 0.001 0.000 0.210 60 L C 2.300 179.188 176.870 0.031 0.000 1.076 60 L CA 1.855 56.708 54.840 0.022 0.000 0.749 60 L CB -0.447 41.621 42.059 0.015 0.000 0.893 60 L HN 0.434 nan 8.230 nan 0.000 0.432 61 L N -0.779 120.468 121.223 0.039 0.000 2.095 61 L HA -0.124 4.217 4.340 0.001 0.000 0.204 61 L C 1.940 178.848 176.870 0.063 0.000 1.080 61 L CA 1.821 56.688 54.840 0.046 0.000 0.759 61 L CB -0.731 41.354 42.059 0.043 0.000 0.914 61 L HN 0.287 nan 8.230 nan 0.000 0.439 62 N N -0.768 117.972 118.700 0.066 0.000 2.188 62 N HA -0.160 4.581 4.740 0.001 0.000 0.184 62 N C 1.488 177.044 175.510 0.077 0.000 1.018 62 N CA 1.104 54.201 53.050 0.078 0.000 0.858 62 N CB 0.022 38.562 38.487 0.088 0.000 0.989 62 N HN 0.376 nan 8.380 nan 0.000 0.426 63 E N 0.956 121.191 120.200 0.059 0.000 2.208 63 E HA -0.149 4.202 4.350 0.001 0.000 0.193 63 E C 1.726 178.369 176.600 0.071 0.000 0.988 63 E CA 0.783 57.215 56.400 0.053 0.000 0.828 63 E CB 0.049 29.765 29.700 0.026 0.000 0.763 63 E HN 0.366 nan 8.360 nan 0.000 0.478 64 K N 0.763 121.207 120.400 0.073 0.000 2.228 64 K HA -0.021 4.300 4.320 0.001 0.000 0.202 64 K C 1.710 178.403 176.600 0.155 0.000 1.051 64 K CA 0.806 57.148 56.287 0.092 0.000 0.960 64 K CB 0.172 32.705 32.500 0.055 0.000 0.743 64 K HN -0.126 nan 8.250 nan 0.000 0.458 65 N N 0.821 119.610 118.700 0.149 0.000 2.216 65 N HA -0.113 4.628 4.740 0.001 0.000 0.183 65 N C 1.594 177.225 175.510 0.203 0.000 1.017 65 N CA 0.873 54.045 53.050 0.204 0.000 0.861 65 N CB -0.158 38.420 38.487 0.151 0.000 0.986 65 N HN 0.200 nan 8.380 nan 0.000 0.428 66 L N 0.915 122.225 121.223 0.145 0.000 2.017 66 L HA -0.003 4.338 4.340 0.001 0.000 0.208 66 L C 2.004 178.938 176.870 0.107 0.000 1.073 66 L CA 1.704 56.614 54.840 0.115 0.000 0.745 66 L CB -0.808 41.310 42.059 0.099 0.000 0.894 66 L HN 0.096 nan 8.230 nan 0.000 0.432 67 A N -0.983 121.914 122.820 0.129 0.000 1.873 67 A HA -0.200 4.121 4.320 0.001 0.000 0.215 67 A C 2.224 179.922 177.584 0.189 0.000 1.186 67 A CA 1.660 53.774 52.037 0.127 0.000 0.616 67 A CB -1.126 17.945 19.000 0.118 0.000 0.823 67 A HN 0.540 nan 8.150 nan 0.000 0.442 68 F N 1.783 121.797 119.950 0.106 0.000 2.051 68 F HA -0.168 4.360 4.527 0.001 0.000 0.296 68 F C 2.108 178.011 175.800 0.172 0.000 1.122 68 F CA 2.047 60.152 58.000 0.175 0.000 1.201 68 F CB -0.437 38.685 39.000 0.203 0.000 0.978 68 F HN 0.232 nan 8.300 nan 0.000 0.472 69 N N 0.562 119.281 118.700 0.032 0.000 2.188 69 N HA -0.143 4.598 4.740 0.001 0.000 0.184 69 N C 1.915 177.334 175.510 -0.152 0.000 1.018 69 N CA 1.262 54.271 53.050 -0.069 0.000 0.858 69 N CB -0.569 37.971 38.487 0.087 0.000 0.989 69 N HN 0.310 nan 8.380 nan 0.000 0.426 70 L N 1.476 122.626 121.223 -0.121 0.000 2.141 70 L HA 0.074 4.415 4.340 0.001 0.000 0.209 70 L C 2.123 178.850 176.870 -0.239 0.000 1.094 70 L CA 1.093 55.807 54.840 -0.210 0.000 0.763 70 L CB -0.799 41.167 42.059 -0.156 0.000 0.908 70 L HN 0.049 nan 8.230 nan 0.000 0.437 71 A N -0.740 121.944 122.820 -0.226 0.000 1.968 71 A HA 0.054 4.375 4.320 0.001 0.000 0.217 71 A C 2.294 179.488 177.584 -0.651 0.000 1.169 71 A CA 1.181 53.043 52.037 -0.293 0.000 0.638 71 A CB -1.282 17.675 19.000 -0.073 0.000 0.812 71 A HN 0.484 nan 8.150 nan 0.000 0.446 72 G N -1.394 106.829 108.800 -0.962 0.000 2.403 72 G HA2 -0.211 3.750 3.960 0.001 0.000 0.216 72 G HA3 -0.211 3.750 3.960 0.001 0.000 0.216 72 G C 1.530 175.902 174.900 -0.880 0.000 1.154 72 G CA 1.260 45.304 45.100 -1.761 0.000 0.784 72 G HN 0.657 nan 8.290 nan 0.000 0.538 73 H N 0.804 119.498 119.070 -0.626 0.000 2.293 73 H HA -0.025 4.532 4.556 0.001 0.000 0.300 73 H C 2.585 177.760 175.328 -0.255 0.000 1.082 73 H CA 1.520 57.386 56.048 -0.302 0.000 1.308 73 H CB -0.540 29.105 29.762 -0.194 0.000 1.375 73 H HN 0.078 nan 8.280 nan 0.000 0.495 74 V N 1.347 121.013 119.914 -0.414 0.000 2.392 74 V HA -0.295 3.826 4.120 0.001 0.000 0.249 74 V C 2.181 178.021 176.094 -0.422 0.000 1.059 74 V CA 2.060 64.110 62.300 -0.417 0.000 1.051 74 V CB -0.499 31.119 31.823 -0.342 0.000 0.658 74 V HN 0.515 nan 8.190 nan 0.000 0.455 75 N N -0.155 118.190 118.700 -0.590 0.000 2.080 75 N HA -0.140 4.601 4.740 0.001 0.000 0.189 75 N C 1.779 176.919 175.510 -0.616 0.000 1.036 75 N CA 1.673 54.220 53.050 -0.838 0.000 0.846 75 N CB -0.567 37.064 38.487 -1.427 0.000 1.015 75 N HN 0.605 nan 8.380 nan 0.000 0.423 76 H N -0.036 118.732 119.070 -0.503 0.000 2.423 76 H HA 0.062 4.619 4.556 0.001 0.000 0.297 76 H C 1.886 177.151 175.328 -0.106 0.000 1.075 76 H CA 1.414 57.209 56.048 -0.422 0.000 1.342 76 H CB -0.412 28.842 29.762 -0.847 0.000 1.395 76 H HN 0.149 nan 8.280 nan 0.000 0.530 77 T N 0.461 115.109 114.554 0.156 0.000 2.665 77 T HA -0.141 4.210 4.350 0.001 0.000 0.268 77 T C 2.039 176.859 174.700 0.200 0.000 1.035 77 T CA 1.460 63.750 62.100 0.317 0.000 1.151 77 T CB -0.198 68.710 68.868 0.067 0.000 0.862 77 T HN 0.300 nan 8.240 nan 0.000 0.438 78 I N -0.102 120.494 120.570 0.043 0.000 2.617 78 I HA -0.064 4.107 4.170 0.001 0.000 0.256 78 I C 2.403 178.606 176.117 0.143 0.000 1.167 78 I CA 0.689 62.022 61.300 0.055 0.000 1.469 78 I CB -0.320 37.654 38.000 -0.044 0.000 1.098 78 I HN 0.495 nan 8.210 nan 0.000 0.436 79 W N 1.740 122.963 121.300 -0.127 0.000 2.381 79 W HA -0.214 4.447 4.660 0.001 0.000 0.301 79 W C 1.909 178.463 176.519 0.058 0.000 1.205 79 W CA 1.188 58.484 57.345 -0.082 0.000 1.285 79 W CB -0.646 28.669 29.460 -0.240 0.000 1.133 79 W HN 0.153 nan 8.180 nan 0.000 0.521 80 W N 1.274 122.726 121.300 0.252 0.000 2.342 80 W HA -0.171 4.489 4.660 0.001 0.000 0.297 80 W C 2.449 179.022 176.519 0.090 0.000 1.213 80 W CA 0.987 58.388 57.345 0.093 0.000 1.251 80 W CB -0.518 28.983 29.460 0.069 0.000 1.136 80 W HN -0.266 nan 8.180 nan 0.000 0.526 81 K N 0.190 120.758 120.400 0.280 0.000 2.167 81 K HA -0.028 4.293 4.320 0.001 0.000 0.203 81 K C 1.155 177.839 176.600 0.139 0.000 1.052 81 K CA 0.948 57.350 56.287 0.191 0.000 0.956 81 K CB -0.685 31.897 32.500 0.137 0.000 0.735 81 K HN 0.390 nan 8.250 nan 0.000 0.451 82 N N 0.611 119.365 118.700 0.091 0.000 2.550 82 N HA -0.006 4.735 4.740 0.001 0.000 0.186 82 N C 0.013 175.465 175.510 -0.097 0.000 1.110 82 N CA 0.048 53.098 53.050 0.000 0.000 0.912 82 N CB 0.120 38.648 38.487 0.068 0.000 0.968 82 N HN 0.030 nan 8.380 nan 0.000 0.448 83 L N -0.322 120.897 121.223 -0.007 0.000 2.331 83 L HA 0.507 4.847 4.340 0.001 0.000 0.275 83 L C -0.143 176.735 176.870 0.014 0.000 1.022 83 L CA -0.601 54.186 54.840 -0.088 0.000 0.812 83 L CB 1.939 43.941 42.059 -0.097 0.000 1.257 83 L HN -0.184 nan 8.230 nan 0.000 0.435 84 S N 1.087 116.632 115.700 -0.258 0.000 2.560 84 S HA 0.376 4.847 4.470 0.001 0.000 0.283 84 S C -2.423 171.965 174.600 -0.353 0.000 1.141 84 S CA -0.789 57.234 58.200 -0.294 0.000 0.902 84 S CB 1.773 64.936 63.200 -0.062 0.000 1.104 84 S HN 0.322 nan 8.310 nan 0.000 0.454 85 P HA 0.048 nan 4.420 nan 0.000 0.222 85 P C 0.462 177.679 177.300 -0.137 0.000 1.147 85 P CA 0.935 63.876 63.100 -0.266 0.000 0.790 85 P CB 0.014 31.575 31.700 -0.233 0.000 0.780 86 N N -0.723 117.915 118.700 -0.103 0.000 2.251 86 N HA 0.123 4.863 4.740 0.001 0.000 0.217 86 N C 1.015 176.501 175.510 -0.039 0.000 1.124 86 N CA 0.168 53.189 53.050 -0.049 0.000 0.843 86 N CB 0.471 38.948 38.487 -0.016 0.000 1.024 86 N HN 0.110 nan 8.380 nan 0.000 0.501 87 G N -0.883 107.871 108.800 -0.077 0.000 2.574 87 G HA2 0.615 4.576 3.960 0.001 0.000 0.248 87 G HA3 0.615 4.576 3.960 0.001 0.000 0.248 87 G C 0.327 175.216 174.900 -0.019 0.000 1.422 87 G CA 0.144 45.219 45.100 -0.042 0.000 1.051 87 G HN 0.315 nan 8.290 nan 0.000 0.560 88 G N -1.682 107.149 108.800 0.052 0.000 2.610 88 G HA2 0.348 4.309 3.960 0.001 0.000 0.304 88 G HA3 0.348 4.309 3.960 0.001 0.000 0.304 88 G C -0.274 174.736 174.900 0.183 0.000 1.309 88 G CA 0.606 45.767 45.100 0.102 0.000 0.906 88 G HN 1.582 nan 8.290 nan 0.000 0.521 89 D N -1.408 119.050 120.400 0.098 0.000 3.781 89 D HA -0.077 4.564 4.640 0.001 0.000 0.210 89 D C 0.409 176.574 176.300 -0.224 0.000 1.402 89 D CA 1.495 55.468 54.000 -0.045 0.000 1.110 89 D CB -0.703 40.058 40.800 -0.065 0.000 0.665 89 D HN 0.803 nan 8.370 nan 0.000 0.807 90 K N 0.170 120.250 120.400 -0.534 0.000 2.395 90 K HA 0.647 4.968 4.320 0.001 0.000 0.245 90 K C -2.648 173.172 176.600 -1.300 0.000 1.017 90 K CA -1.632 53.955 56.287 -1.167 0.000 0.852 90 K CB 1.569 33.400 32.500 -1.116 0.000 1.311 90 K HN 0.186 nan 8.250 nan 0.000 0.452 91 P HA 0.110 nan 4.420 nan 0.000 0.272 91 P C -0.566 176.376 177.300 -0.596 0.000 1.240 91 P CA -0.131 62.296 63.100 -1.121 0.000 0.791 91 P CB 0.564 31.647 31.700 -1.029 0.000 0.978 92 T N -0.778 113.578 114.554 -0.330 0.000 2.903 92 T HA 0.590 4.940 4.350 0.001 0.000 0.299 92 T C 0.058 174.678 174.700 -0.134 0.000 1.093 92 T CA 0.611 62.580 62.100 -0.218 0.000 1.002 92 T CB 1.341 70.120 68.868 -0.147 0.000 1.127 92 T HN 0.809 nan 8.240 nan 0.000 0.488 93 G N 2.331 111.065 108.800 -0.110 0.000 2.547 93 G HA2 -0.243 3.718 3.960 0.001 0.000 0.271 93 G HA3 -0.243 3.718 3.960 0.001 0.000 0.271 93 G C 0.863 175.730 174.900 -0.055 0.000 1.209 93 G CA 0.628 45.689 45.100 -0.065 0.000 0.959 93 G HN 0.653 nan 8.290 nan 0.000 0.563 94 E N -0.552 119.644 120.200 -0.006 0.000 2.086 94 E HA -0.182 4.169 4.350 0.001 0.000 0.200 94 E C 2.692 179.291 176.600 -0.002 0.000 1.012 94 E CA 1.860 58.285 56.400 0.041 0.000 0.812 94 E CB -0.291 29.468 29.700 0.100 0.000 0.743 94 E HN 0.475 nan 8.360 nan 0.000 0.453 95 L N 0.688 121.881 121.223 -0.050 0.000 2.046 95 L HA -0.119 4.222 4.340 0.001 0.000 0.208 95 L C 2.218 178.930 176.870 -0.264 0.000 1.077 95 L CA 2.234 56.914 54.840 -0.266 0.000 0.747 95 L CB -0.908 41.072 42.059 -0.131 0.000 0.896 95 L HN 0.055 nan 8.230 nan 0.000 0.432 96 A N -0.713 121.979 122.820 -0.215 0.000 1.898 96 A HA -0.053 4.267 4.320 0.001 0.000 0.216 96 A C 2.417 179.916 177.584 -0.143 0.000 1.181 96 A CA 1.680 53.579 52.037 -0.230 0.000 0.620 96 A CB -1.084 17.754 19.000 -0.270 0.000 0.819 96 A HN 0.549 nan 8.150 nan 0.000 0.442 97 A N -0.250 122.507 122.820 -0.104 0.000 1.969 97 A HA 0.238 4.558 4.320 0.001 0.000 0.218 97 A C 2.438 179.996 177.584 -0.043 0.000 1.169 97 A CA 1.805 53.808 52.037 -0.056 0.000 0.635 97 A CB -0.849 18.132 19.000 -0.032 0.000 0.810 97 A HN 0.936 nan 8.150 nan 0.000 0.445 98 A N 0.283 123.054 122.820 -0.082 0.000 1.845 98 A HA -0.107 4.214 4.320 0.001 0.000 0.215 98 A C 2.106 179.662 177.584 -0.047 0.000 1.195 98 A CA 1.532 53.523 52.037 -0.076 0.000 0.616 98 A CB -0.693 18.146 19.000 -0.267 0.000 0.832 98 A HN 0.457 nan 8.150 nan 0.000 0.443 99 I N -0.231 120.290 120.570 -0.081 0.000 2.194 99 I HA -0.346 3.825 4.170 0.001 0.000 0.246 99 I C 2.889 179.092 176.117 0.143 0.000 1.093 99 I CA 1.283 62.610 61.300 0.045 0.000 1.355 99 I CB -0.240 37.683 38.000 -0.129 0.000 1.046 99 I HN 0.397 nan 8.210 nan 0.000 0.413 100 A N -0.460 122.395 122.820 0.057 0.000 2.014 100 A HA -0.242 4.079 4.320 0.001 0.000 0.218 100 A C 2.132 179.749 177.584 0.056 0.000 1.163 100 A CA 1.696 53.780 52.037 0.077 0.000 0.652 100 A CB -0.504 18.516 19.000 0.032 0.000 0.808 100 A HN 0.529 nan 8.150 nan 0.000 0.449 101 D N -0.102 120.311 120.400 0.023 0.000 2.234 101 D HA 0.049 4.690 4.640 0.001 0.000 0.205 101 D C 1.779 178.057 176.300 -0.037 0.000 0.962 101 D CA 1.114 55.116 54.000 0.003 0.000 0.855 101 D CB 0.084 40.889 40.800 0.009 0.000 0.951 101 D HN 0.342 nan 8.370 nan 0.000 0.500 102 A N -0.652 122.113 122.820 -0.091 0.000 2.044 102 A HA 0.116 4.437 4.320 0.001 0.000 0.213 102 A C 0.995 178.260 177.584 -0.532 0.000 1.169 102 A CA 0.184 52.028 52.037 -0.323 0.000 0.724 102 A CB -0.166 18.573 19.000 -0.435 0.000 0.840 102 A HN 0.202 nan 8.150 nan 0.000 0.463 103 F N -1.123 118.875 119.950 0.079 0.000 2.735 103 F HA 0.417 4.945 4.527 0.002 0.000 0.308 103 F C 1.724 177.567 175.800 0.070 0.000 1.112 103 F CA 0.195 58.257 58.000 0.104 0.000 1.235 103 F CB 0.601 39.724 39.000 0.205 0.000 1.027 103 F HN 0.322 nan 8.300 nan 0.000 0.528 104 G N 0.820 109.707 108.800 0.145 0.000 2.609 104 G HA2 -0.294 3.667 3.960 0.001 0.000 0.235 104 G HA3 -0.294 3.667 3.960 0.001 0.000 0.235 104 G C 0.365 175.325 174.900 0.099 0.000 1.177 104 G CA 0.460 45.620 45.100 0.099 0.000 0.707 104 G HN 0.925 nan 8.290 nan 0.000 0.513 105 S N -1.685 114.100 115.700 0.141 0.000 2.578 105 S HA 0.568 5.039 4.470 0.001 0.000 0.272 105 S C 0.195 174.887 174.600 0.153 0.000 1.145 105 S CA 0.444 58.713 58.200 0.115 0.000 0.835 105 S CB 0.810 64.054 63.200 0.073 0.000 1.104 105 S HN 1.376 nan 8.310 nan 0.000 0.458 106 F N 1.740 121.679 119.950 -0.019 0.000 2.202 106 F HA -0.012 4.516 4.527 0.001 0.000 0.301 106 F C 1.702 177.503 175.800 0.002 0.000 1.082 106 F CA 1.997 59.969 58.000 -0.046 0.000 1.313 106 F CB -0.162 38.728 39.000 -0.182 0.000 1.024 106 F HN 0.743 nan 8.300 nan 0.000 0.495 107 D N 0.319 120.708 120.400 -0.018 0.000 2.144 107 D HA -0.133 4.508 4.640 0.001 0.000 0.200 107 D C 2.096 178.295 176.300 -0.169 0.000 0.978 107 D CA 1.092 55.002 54.000 -0.150 0.000 0.833 107 D CB -0.054 40.718 40.800 -0.048 0.000 0.961 107 D HN 0.367 nan 8.370 nan 0.000 0.470 108 K N -0.250 120.121 120.400 -0.048 0.000 2.155 108 K HA -0.081 4.240 4.320 0.001 0.000 0.203 108 K C 1.993 178.579 176.600 -0.025 0.000 1.052 108 K CA 0.322 56.605 56.287 -0.007 0.000 0.948 108 K CB -0.123 32.419 32.500 0.071 0.000 0.728 108 K HN 0.119 nan 8.250 nan 0.000 0.448 109 F N 2.075 121.897 119.950 -0.213 0.000 2.102 109 F HA -0.152 4.376 4.527 0.001 0.000 0.298 109 F C 2.265 177.826 175.800 -0.398 0.000 1.105 109 F CA 1.371 59.099 58.000 -0.453 0.000 1.239 109 F CB -0.229 38.438 39.000 -0.554 0.000 0.991 109 F HN -0.216 nan 8.300 nan 0.000 0.474 110 R N 0.553 120.613 120.500 -0.734 0.000 2.152 110 R HA -0.067 4.274 4.340 0.001 0.000 0.232 110 R C 2.143 178.194 176.300 -0.414 0.000 1.117 110 R CA 1.212 56.782 56.100 -0.883 0.000 0.981 110 R CB -0.552 29.037 30.300 -1.185 0.000 0.870 110 R HN 0.430 nan 8.270 nan 0.000 0.451 111 A N 0.218 122.876 122.820 -0.270 0.000 1.930 111 A HA -0.144 4.176 4.320 0.001 0.000 0.215 111 A C 2.051 179.621 177.584 -0.023 0.000 1.176 111 A CA 1.083 53.064 52.037 -0.093 0.000 0.632 111 A CB -0.436 18.523 19.000 -0.068 0.000 0.819 111 A HN 0.541 nan 8.150 nan 0.000 0.445 112 Q N -1.406 118.335 119.800 -0.097 0.000 2.016 112 Q HA -0.179 4.161 4.340 0.001 0.000 0.200 112 Q C 1.881 177.846 176.000 -0.059 0.000 0.978 112 Q CA 1.754 57.519 55.803 -0.064 0.000 0.833 112 Q CB -0.300 28.406 28.738 -0.053 0.000 0.895 112 Q HN 0.595 nan 8.270 nan 0.000 0.427 113 F N 0.931 120.687 119.950 -0.324 0.000 2.120 113 F HA -0.295 4.233 4.527 0.001 0.000 0.300 113 F C 2.410 178.196 175.800 -0.023 0.000 1.095 113 F CA 2.146 60.010 58.000 -0.226 0.000 1.249 113 F CB -0.285 38.471 39.000 -0.407 0.000 0.995 113 F HN 0.329 nan 8.300 nan 0.000 0.480 114 H N -0.327 118.847 119.070 0.174 0.000 2.353 114 H HA -0.120 4.437 4.556 0.001 0.000 0.300 114 H C 2.188 177.518 175.328 0.003 0.000 1.090 114 H CA 1.189 57.324 56.048 0.144 0.000 1.327 114 H CB -0.087 29.773 29.762 0.165 0.000 1.383 114 H HN 0.369 nan 8.280 nan 0.000 0.508 115 A N 1.257 124.046 122.820 -0.051 0.000 1.877 115 A HA -0.101 4.220 4.320 0.001 0.000 0.216 115 A C 2.688 180.183 177.584 -0.149 0.000 1.186 115 A CA 1.720 53.687 52.037 -0.116 0.000 0.620 115 A CB -1.092 17.886 19.000 -0.036 0.000 0.822 115 A HN 0.564 nan 8.150 nan 0.000 0.443 116 A N -0.396 122.335 122.820 -0.149 0.000 1.933 116 A HA 0.160 4.481 4.320 0.001 0.000 0.218 116 A C 2.417 179.887 177.584 -0.190 0.000 1.175 116 A CA 2.123 54.065 52.037 -0.160 0.000 0.628 116 A CB -0.794 18.078 19.000 -0.214 0.000 0.814 116 A HN 1.045 nan 8.150 nan 0.000 0.444 117 A N -0.640 122.020 122.820 -0.267 0.000 1.975 117 A HA 0.049 4.370 4.320 0.001 0.000 0.215 117 A C 2.236 179.696 177.584 -0.206 0.000 1.170 117 A CA 1.904 53.797 52.037 -0.240 0.000 0.656 117 A CB -0.953 17.879 19.000 -0.281 0.000 0.821 117 A HN 0.699 nan 8.150 nan 0.000 0.449 118 T N -2.725 111.671 114.554 -0.265 0.000 3.113 118 T HA -0.009 4.342 4.350 0.001 0.000 0.256 118 T C 1.248 175.850 174.700 -0.163 0.000 1.131 118 T CA 1.467 63.419 62.100 -0.248 0.000 1.074 118 T CB -0.556 68.092 68.868 -0.366 0.000 0.944 118 T HN 0.501 nan 8.240 nan 0.000 0.516 119 T N -0.614 113.862 114.554 -0.129 0.000 3.134 119 T HA 0.400 4.750 4.350 0.001 0.000 0.260 119 T C 0.434 175.089 174.700 -0.075 0.000 1.027 119 T CA -0.482 61.565 62.100 -0.090 0.000 0.913 119 T CB -0.439 68.388 68.868 -0.068 0.000 1.046 119 T HN 0.171 nan 8.240 nan 0.000 0.553 120 V N 2.421 122.291 119.914 -0.073 0.000 2.788 120 V HA 0.052 4.173 4.120 0.001 0.000 0.307 120 V C 0.509 176.522 176.094 -0.135 0.000 1.069 120 V CA 0.222 62.480 62.300 -0.070 0.000 1.173 120 V CB 0.352 32.151 31.823 -0.039 0.000 0.925 120 V HN 0.554 nan 8.190 nan 0.000 0.492 121 Q N 3.657 123.328 119.800 -0.216 0.000 2.673 121 Q HA 0.526 4.867 4.340 0.001 0.000 0.224 121 Q C 0.723 176.568 176.000 -0.259 0.000 1.226 121 Q CA 0.483 56.150 55.803 -0.227 0.000 1.019 121 Q CB 0.907 29.502 28.738 -0.238 0.000 1.312 121 Q HN 1.106 nan 8.270 nan 0.000 0.566 122 G N 0.194 108.857 108.800 -0.227 0.000 2.395 122 G HA2 -0.184 3.777 3.960 0.001 0.000 0.201 122 G HA3 -0.184 3.777 3.960 0.001 0.000 0.201 122 G C -0.842 173.847 174.900 -0.350 0.000 1.206 122 G CA -0.753 44.178 45.100 -0.281 0.000 1.210 122 G HN 0.530 nan 8.290 nan 0.000 0.557 123 C N 1.069 120.061 119.300 -0.515 0.000 2.376 123 C HA 1.013 5.474 4.460 0.001 0.000 0.335 123 C C 1.018 175.724 174.990 -0.474 0.000 1.229 123 C CA 0.735 59.268 59.018 -0.808 0.000 1.867 123 C CB 0.353 27.033 27.740 -1.766 0.000 2.319 123 C HN 2.074 nan 8.230 nan 0.000 0.515 124 G N 0.748 109.429 108.800 -0.197 0.000 2.428 124 G HA2 0.642 4.603 3.960 0.001 0.000 0.305 124 G HA3 0.642 4.603 3.960 0.001 0.000 0.305 124 G C -2.437 172.612 174.900 0.248 0.000 1.260 124 G CA -0.469 44.797 45.100 0.277 0.000 0.853 124 G HN 0.608 nan 8.290 nan 0.000 0.480 125 W N -1.021 120.354 121.300 0.125 0.000 3.038 125 W HA 0.771 5.432 4.660 0.002 0.000 0.347 125 W C -0.109 176.355 176.519 -0.092 0.000 1.219 125 W CA -0.329 57.012 57.345 -0.006 0.000 1.142 125 W CB 1.970 31.416 29.460 -0.023 0.000 1.484 125 W HN 0.911 nan 8.180 nan 0.000 0.586 126 A N 1.074 123.933 122.820 0.065 0.000 2.331 126 A HA 0.968 5.289 4.320 0.001 0.000 0.320 126 A C -1.107 176.386 177.584 -0.151 0.000 1.138 126 A CA -0.516 51.336 52.037 -0.308 0.000 0.790 126 A CB 0.828 19.311 19.000 -0.862 0.000 1.206 126 A HN 1.028 nan 8.150 nan 0.000 0.470 127 A N 1.712 124.518 122.820 -0.024 0.000 2.486 127 A HA 0.688 5.009 4.320 0.001 0.000 0.300 127 A C -1.240 176.587 177.584 0.405 0.000 1.048 127 A CA -0.474 51.699 52.037 0.226 0.000 0.696 127 A CB 1.256 20.307 19.000 0.085 0.000 1.278 127 A HN 1.763 nan 8.150 nan 0.000 0.405 128 L N 1.904 123.456 121.223 0.549 0.000 2.295 128 L HA 0.865 5.206 4.340 0.001 0.000 0.285 128 L C 0.259 177.399 176.870 0.450 0.000 1.035 128 L CA 0.514 55.693 54.840 0.564 0.000 0.806 128 L CB 1.467 43.905 42.059 0.632 0.000 1.214 128 L HN 0.985 nan 8.230 nan 0.000 0.426 129 G N 3.568 112.659 108.800 0.486 0.000 2.725 129 G HA2 0.308 4.269 3.960 0.001 0.000 0.288 129 G HA3 0.308 4.269 3.960 0.001 0.000 0.288 129 G C -2.311 172.897 174.900 0.513 0.000 1.399 129 G CA -0.627 44.743 45.100 0.451 0.000 0.859 129 G HN 0.730 nan 8.290 nan 0.000 0.479 130 W N 1.888 123.341 121.300 0.256 0.000 2.429 130 W HA 0.509 5.170 4.660 0.001 0.000 0.314 130 W C -1.482 175.154 176.519 0.195 0.000 1.062 130 W CA -0.606 56.876 57.345 0.229 0.000 1.211 130 W CB 1.818 31.402 29.460 0.207 0.000 1.305 130 W HN 0.518 nan 8.180 nan 0.000 0.476 131 D N 3.457 123.563 120.400 -0.491 0.000 2.313 131 D HA 0.101 4.742 4.640 0.001 0.000 0.239 131 D C 1.345 177.229 176.300 -0.693 0.000 1.142 131 D CA 0.054 53.825 54.000 -0.382 0.000 0.847 131 D CB 1.660 42.336 40.800 -0.206 0.000 1.082 131 D HN 0.347 nan 8.370 nan 0.000 0.480 132 T N 1.713 116.075 114.554 -0.319 0.000 2.985 132 T HA -0.125 4.226 4.350 0.001 0.000 0.266 132 T C 1.744 176.377 174.700 -0.111 0.000 1.076 132 T CA 0.093 62.097 62.100 -0.160 0.000 1.135 132 T CB -0.155 68.751 68.868 0.064 0.000 0.890 132 T HN 0.333 nan 8.240 nan 0.000 0.480 133 L N 2.303 123.463 121.223 -0.104 0.000 2.017 133 L HA 0.312 4.652 4.340 0.001 0.000 0.208 133 L C 2.342 179.162 176.870 -0.083 0.000 1.073 133 L CA 2.101 56.904 54.840 -0.062 0.000 0.745 133 L CB -1.149 40.885 42.059 -0.041 0.000 0.894 133 L HN 0.416 nan 8.230 nan 0.000 0.432 134 G N -1.835 106.878 108.800 -0.144 0.000 3.126 134 G HA2 0.019 3.980 3.960 0.001 0.000 0.224 134 G HA3 0.019 3.980 3.960 0.001 0.000 0.224 134 G C 0.155 174.925 174.900 -0.218 0.000 1.142 134 G CA 0.180 45.196 45.100 -0.139 0.000 0.759 134 G HN 0.610 nan 8.290 nan 0.000 0.550 135 N N 0.265 118.725 118.700 -0.401 0.000 2.671 135 N HA -0.164 4.577 4.740 0.001 0.000 0.261 135 N C -0.691 174.377 175.510 -0.738 0.000 1.053 135 N CA 0.772 53.434 53.050 -0.647 0.000 0.732 135 N CB -0.640 37.862 38.487 0.026 0.000 0.887 135 N HN 0.462 nan 8.380 nan 0.000 0.546 136 K N 0.355 120.175 120.400 -0.966 0.000 2.477 136 K HA 0.502 4.823 4.320 0.001 0.000 0.255 136 K C -0.735 175.712 176.600 -0.255 0.000 0.952 136 K CA -0.897 55.141 56.287 -0.415 0.000 0.826 136 K CB 2.236 34.602 32.500 -0.224 0.000 1.331 136 K HN -0.027 nan 8.250 nan 0.000 0.437 137 L N 3.449 124.729 121.223 0.096 0.000 2.276 137 L HA 0.482 4.822 4.340 0.001 0.000 0.286 137 L C -0.907 176.048 176.870 0.142 0.000 1.061 137 L CA -0.561 54.462 54.840 0.304 0.000 0.807 137 L CB 0.502 42.757 42.059 0.328 0.000 1.177 137 L HN 0.442 nan 8.230 nan 0.000 0.429 138 L N 4.550 125.913 121.223 0.233 0.000 2.415 138 L HA 0.556 4.896 4.340 0.001 0.000 0.256 138 L C -0.765 176.143 176.870 0.064 0.000 1.010 138 L CA -0.566 54.309 54.840 0.059 0.000 0.826 138 L CB 2.924 44.793 42.059 -0.317 0.000 1.405 138 L HN 0.422 nan 8.230 nan 0.000 0.410 139 I N 1.076 121.640 120.570 -0.010 0.000 2.377 139 I HA 0.437 4.608 4.170 0.001 0.000 0.293 139 I C -1.033 174.907 176.117 -0.295 0.000 0.987 139 I CA -0.194 61.117 61.300 0.018 0.000 1.185 139 I CB 1.293 39.358 38.000 0.108 0.000 1.341 139 I HN 0.266 nan 8.210 nan 0.000 0.455 140 F N 3.262 123.266 119.950 0.090 0.000 2.579 140 F HA 0.440 4.967 4.527 0.001 0.000 0.324 140 F C 0.164 175.965 175.800 0.000 0.000 1.058 140 F CA -0.687 57.346 58.000 0.055 0.000 0.944 140 F CB 1.487 40.537 39.000 0.083 0.000 1.245 140 F HN 0.321 nan 8.300 nan 0.000 0.477 141 Q N 2.196 122.120 119.800 0.207 0.000 2.462 141 Q HA 0.461 4.802 4.340 0.001 0.000 0.247 141 Q C -1.527 174.528 176.000 0.092 0.000 1.044 141 Q CA -0.485 55.393 55.803 0.125 0.000 0.803 141 Q CB 1.295 30.111 28.738 0.130 0.000 1.190 141 Q HN 0.563 nan 8.270 nan 0.000 0.507 142 V N 4.805 124.828 119.914 0.183 0.000 2.572 142 V HA 0.089 4.210 4.120 0.001 0.000 0.291 142 V C -0.485 175.800 176.094 0.318 0.000 1.039 142 V CA -0.041 62.389 62.300 0.216 0.000 1.055 142 V CB -0.018 31.987 31.823 0.304 0.000 0.969 142 V HN 0.539 nan 8.190 nan 0.000 0.482 143 Y N 3.301 123.728 120.300 0.213 0.000 2.342 143 Y HA 0.456 5.007 4.550 0.001 0.000 0.334 143 Y C 0.791 176.829 175.900 0.230 0.000 1.067 143 Y CA -1.414 56.770 58.100 0.139 0.000 1.128 143 Y CB 0.549 39.035 38.460 0.043 0.000 1.200 143 Y HN 0.818 nan 8.280 nan 0.000 0.464 144 D N 0.094 120.720 120.400 0.378 0.000 4.230 144 D HA -0.321 4.320 4.640 0.001 0.000 0.138 144 D C 0.708 177.480 176.300 0.787 0.000 0.772 144 D CA 2.145 56.429 54.000 0.474 0.000 1.136 144 D CB -0.604 40.413 40.800 0.362 0.000 0.547 144 D HN 0.767 nan 8.370 nan 0.000 0.537 145 H N -0.418 119.017 119.070 0.609 0.000 3.580 145 H HA 0.135 4.692 4.556 0.001 0.000 0.245 145 H C 0.881 176.337 175.328 0.213 0.000 1.015 145 H CA 0.937 57.187 56.048 0.337 0.000 1.113 145 H CB 0.358 30.216 29.762 0.160 0.000 1.469 145 H HN 0.382 nan 8.280 nan 0.000 0.554 146 Q N 1.168 121.220 119.800 0.421 0.000 2.182 146 Q HA 0.278 4.619 4.340 0.001 0.000 0.270 146 Q C -0.687 175.312 176.000 -0.001 0.000 0.861 146 Q CA -0.194 55.769 55.803 0.267 0.000 1.098 146 Q CB 0.395 29.272 28.738 0.232 0.000 1.188 146 Q HN 0.039 nan 8.270 nan 0.000 0.464 147 T N 1.022 115.554 114.554 -0.036 0.000 2.916 147 T HA 0.419 4.770 4.350 0.001 0.000 0.305 147 T C -0.424 173.973 174.700 -0.506 0.000 1.119 147 T CA -0.449 61.456 62.100 -0.325 0.000 1.008 147 T CB 1.175 70.011 68.868 -0.053 0.000 1.129 147 T HN 0.252 nan 8.240 nan 0.000 0.480 148 N N 0.581 118.888 118.700 -0.655 0.000 3.087 148 N HA -0.119 4.622 4.740 0.001 0.000 0.246 148 N C -1.029 174.278 175.510 -0.339 0.000 1.135 148 N CA 0.849 53.580 53.050 -0.532 0.000 0.733 148 N CB -1.526 36.481 38.487 -0.800 0.000 1.096 148 N HN 0.700 nan 8.380 nan 0.000 0.552 149 F N -2.794 116.997 119.950 -0.265 0.000 2.703 149 F HA 0.758 5.286 4.527 0.001 0.000 0.308 149 F C -2.488 173.098 175.800 -0.356 0.000 1.126 149 F CA -1.778 55.941 58.000 -0.468 0.000 0.959 149 F CB 0.101 38.656 39.000 -0.742 0.000 1.297 149 F HN -0.207 nan 8.300 nan 0.000 0.441 150 P HA 0.405 nan 4.420 nan 0.000 0.274 150 P C -0.703 176.617 177.300 0.032 0.000 1.246 150 P CA -0.505 62.569 63.100 -0.044 0.000 0.795 150 P CB 0.971 32.658 31.700 -0.023 0.000 1.006 151 L N 0.262 121.491 121.223 0.010 0.000 2.452 151 L HA 0.328 4.669 4.340 0.001 0.000 0.267 151 L C 1.632 178.513 176.870 0.020 0.000 1.188 151 L CA 0.778 55.636 54.840 0.030 0.000 0.821 151 L CB -0.315 41.750 42.059 0.011 0.000 1.102 151 L HN 0.852 nan 8.230 nan 0.000 0.470 152 G N 2.516 111.329 108.800 0.022 0.000 2.168 152 G HA2 -0.254 3.706 3.960 0.001 0.000 0.257 152 G HA3 -0.254 3.706 3.960 0.001 0.000 0.257 152 G C 0.167 175.080 174.900 0.021 0.000 0.997 152 G CA -0.407 44.706 45.100 0.021 0.000 0.708 152 G HN 0.326 nan 8.290 nan 0.000 0.520 153 I N 1.234 121.798 120.570 -0.010 0.000 2.395 153 I HA 0.267 4.438 4.170 0.001 0.000 0.289 153 I C 0.928 177.061 176.117 0.027 0.000 1.023 153 I CA -0.312 60.986 61.300 -0.004 0.000 1.350 153 I CB 1.489 39.410 38.000 -0.131 0.000 1.409 153 I HN -0.080 nan 8.210 nan 0.000 0.507 154 V N 9.311 129.315 119.914 0.150 0.000 2.406 154 V HA 0.249 4.370 4.120 0.001 0.000 0.272 154 V C -2.092 174.093 176.094 0.152 0.000 1.043 154 V CA -1.645 60.746 62.300 0.151 0.000 0.915 154 V CB 0.933 32.901 31.823 0.242 0.000 0.988 154 V HN 0.598 nan 8.190 nan 0.000 0.466 155 P HA 0.319 nan 4.420 nan 0.000 0.281 155 P C 0.102 177.466 177.300 0.107 0.000 1.252 155 P CA -0.096 63.026 63.100 0.035 0.000 0.778 155 P CB 1.523 33.163 31.700 -0.100 0.000 0.895 156 L N 2.081 123.410 121.223 0.177 0.000 2.519 156 L HA 0.347 4.688 4.340 0.001 0.000 0.194 156 L C 0.628 177.600 176.870 0.171 0.000 1.072 156 L CA 0.280 55.236 54.840 0.194 0.000 0.845 156 L CB -0.036 42.184 42.059 0.269 0.000 1.138 156 L HN 0.248 nan 8.230 nan 0.000 0.487 157 L N 0.537 121.895 121.223 0.224 0.000 2.431 157 L HA 0.645 4.985 4.340 0.001 0.000 0.266 157 L C -1.521 175.555 176.870 0.344 0.000 0.978 157 L CA -0.289 54.690 54.840 0.231 0.000 0.822 157 L CB 2.016 44.182 42.059 0.179 0.000 1.310 157 L HN -0.123 nan 8.230 nan 0.000 0.409 158 L N 4.575 126.018 121.223 0.367 0.000 2.371 158 L HA 0.656 4.997 4.340 0.001 0.000 0.262 158 L C -1.579 175.602 176.870 0.518 0.000 1.006 158 L CA -1.010 54.085 54.840 0.425 0.000 0.818 158 L CB 2.262 44.446 42.059 0.209 0.000 1.354 158 L HN 0.566 nan 8.230 nan 0.000 0.415 159 L N 1.643 123.082 121.223 0.359 0.000 2.406 159 L HA 0.444 4.785 4.340 0.001 0.000 0.270 159 L C -0.751 175.951 176.870 -0.281 0.000 0.982 159 L CA -0.212 54.560 54.840 -0.113 0.000 0.843 159 L CB 1.314 43.038 42.059 -0.557 0.000 1.225 159 L HN 0.433 nan 8.230 nan 0.000 0.412 160 D N 5.392 125.186 120.400 -1.010 0.000 2.363 160 D HA 0.079 4.719 4.640 0.001 0.000 0.263 160 D C 0.621 176.470 176.300 -0.751 0.000 1.258 160 D CA 0.055 53.005 54.000 -1.751 0.000 0.907 160 D CB 0.792 40.250 40.800 -2.236 0.000 1.107 160 D HN 0.519 nan 8.370 nan 0.000 0.495 161 M N 2.743 122.020 119.600 -0.538 0.000 2.428 161 M HA 0.097 4.578 4.480 0.001 0.000 0.239 161 M C -0.240 176.028 176.300 -0.054 0.000 1.121 161 M CA -0.361 54.851 55.300 -0.147 0.000 1.019 161 M CB -0.613 31.929 32.600 -0.097 0.000 1.485 161 M HN 0.330 nan 8.290 nan 0.000 0.484 162 W N 1.808 122.739 121.300 -0.615 0.000 2.137 162 W HA 0.074 4.734 4.660 0.001 0.000 0.344 162 W C 1.572 177.627 176.519 -0.775 0.000 1.286 162 W CA -0.035 56.908 57.345 -0.669 0.000 1.240 162 W CB 0.274 29.117 29.460 -1.027 0.000 1.141 162 W HN 0.275 nan 8.180 nan 0.000 0.579 163 E N 0.182 120.061 120.200 -0.536 0.000 2.160 163 E HA -0.289 4.062 4.350 0.001 0.000 0.195 163 E C 1.948 178.037 176.600 -0.852 0.000 0.991 163 E CA 1.711 57.585 56.400 -0.876 0.000 0.810 163 E CB -0.285 29.089 29.700 -0.543 0.000 0.742 163 E HN 0.627 nan 8.360 nan 0.000 0.466 164 H N -0.886 117.916 119.070 -0.446 0.000 2.543 164 H HA 0.112 4.669 4.556 0.001 0.000 0.286 164 H C 1.640 176.639 175.328 -0.548 0.000 1.037 164 H CA 0.712 56.501 56.048 -0.432 0.000 1.250 164 H CB 0.035 29.492 29.762 -0.508 0.000 1.373 164 H HN 0.115 nan 8.280 nan 0.000 0.580 165 A N 0.660 123.133 122.820 -0.578 0.000 2.208 165 A HA 0.115 4.436 4.320 0.001 0.000 0.209 165 A C 1.081 178.396 177.584 -0.449 0.000 1.161 165 A CA 0.549 52.288 52.037 -0.497 0.000 0.782 165 A CB -0.532 18.153 19.000 -0.524 0.000 0.816 165 A HN 0.666 nan 8.150 nan 0.000 0.477 166 F N -7.379 112.335 119.950 -0.395 0.000 3.146 166 F HA 0.285 4.813 4.527 0.001 0.000 0.395 166 F C 0.944 176.749 175.800 0.008 0.000 1.103 166 F CA -0.826 57.003 58.000 -0.285 0.000 0.950 166 F CB -0.360 38.162 39.000 -0.796 0.000 1.495 166 F HN -0.050 nan 8.300 nan 0.000 0.521 167 Y N 1.868 121.887 120.300 -0.467 0.000 2.165 167 Y HA -0.136 4.415 4.550 0.002 0.000 0.286 167 Y C 2.165 178.067 175.900 0.003 0.000 1.155 167 Y CA 2.449 60.443 58.100 -0.177 0.000 1.164 167 Y CB -0.220 38.073 38.460 -0.279 0.000 0.978 167 Y HN 0.208 nan 8.280 nan 0.000 0.513 168 L N -0.273 121.018 121.223 0.112 0.000 2.042 168 L HA -0.284 4.057 4.340 0.001 0.000 0.210 168 L C 2.584 179.469 176.870 0.025 0.000 1.076 168 L CA 2.185 57.073 54.840 0.080 0.000 0.749 168 L CB -0.479 41.632 42.059 0.087 0.000 0.893 168 L HN 0.353 nan 8.230 nan 0.000 0.432 169 Q N -1.245 118.582 119.800 0.046 0.000 2.324 169 Q HA -0.107 4.234 4.340 0.001 0.000 0.207 169 Q C 1.696 177.564 176.000 -0.221 0.000 0.928 169 Q CA 0.779 56.529 55.803 -0.089 0.000 0.890 169 Q CB 0.085 28.756 28.738 -0.112 0.000 1.001 169 Q HN 0.489 nan 8.270 nan 0.000 0.517 170 Y N 0.539 120.885 120.300 0.076 0.000 2.462 170 Y HA 0.262 4.813 4.550 0.002 0.000 0.261 170 Y C 0.675 176.532 175.900 -0.072 0.000 1.146 170 Y CA 0.057 58.191 58.100 0.058 0.000 1.283 170 Y CB 0.604 39.150 38.460 0.143 0.000 1.090 170 Y HN 0.063 nan 8.280 nan 0.000 0.526 171 K N 0.122 120.424 120.400 -0.164 0.000 1.844 171 K HA -0.336 3.985 4.320 0.001 0.000 0.160 171 K C 0.924 177.136 176.600 -0.647 0.000 1.448 171 K CA 1.752 57.601 56.287 -0.729 0.000 0.446 171 K CB -1.265 30.994 32.500 -0.402 0.000 0.635 171 K HN 0.450 nan 8.250 nan 0.000 0.848 172 N N 1.071 119.594 118.700 -0.295 0.000 2.467 172 N HA -0.024 4.716 4.740 0.001 0.000 0.184 172 N C 0.379 175.946 175.510 0.095 0.000 1.106 172 N CA 0.960 54.056 53.050 0.077 0.000 0.892 172 N CB 0.230 38.791 38.487 0.124 0.000 0.969 172 N HN 0.171 nan 8.380 nan 0.000 0.454 173 V N 3.003 122.955 119.914 0.063 0.000 2.588 173 V HA -0.048 4.073 4.120 0.001 0.000 0.329 173 V C 2.043 178.110 176.094 -0.046 0.000 1.688 173 V CA 0.085 62.417 62.300 0.053 0.000 1.686 173 V CB -1.099 30.786 31.823 0.104 0.000 1.383 173 V HN 0.429 nan 8.190 nan 0.000 0.492 174 K N -0.353 119.924 120.400 -0.205 0.000 2.286 174 K HA -0.149 4.171 4.320 0.001 0.000 0.203 174 K C 1.540 177.950 176.600 -0.316 0.000 1.045 174 K CA 1.568 57.496 56.287 -0.598 0.000 0.935 174 K CB -0.319 31.757 32.500 -0.706 0.000 0.737 174 K HN 0.434 nan 8.250 nan 0.000 0.460 175 V N 2.325 122.160 119.914 -0.132 0.000 2.515 175 V HA -0.204 3.916 4.120 0.001 0.000 0.250 175 V C 1.685 177.799 176.094 0.034 0.000 1.058 175 V CA 2.057 64.348 62.300 -0.015 0.000 1.064 175 V CB -0.443 31.407 31.823 0.044 0.000 0.675 175 V HN 0.381 nan 8.190 nan 0.000 0.461 176 D N -0.471 119.921 120.400 -0.013 0.000 2.117 176 D HA -0.157 4.484 4.640 0.001 0.000 0.198 176 D C 1.860 178.020 176.300 -0.233 0.000 0.982 176 D CA 1.177 55.182 54.000 0.010 0.000 0.828 176 D CB -0.286 40.638 40.800 0.207 0.000 0.967 176 D HN 0.463 nan 8.370 nan 0.000 0.464 177 F N 1.745 121.220 119.950 -0.792 0.000 2.161 177 F HA -0.139 4.389 4.527 0.001 0.000 0.300 177 F C 2.054 177.637 175.800 -0.362 0.000 1.089 177 F CA 1.520 58.909 58.000 -1.018 0.000 1.282 177 F CB -0.217 38.162 39.000 -1.036 0.000 1.010 177 F HN -0.069 nan 8.300 nan 0.000 0.485 178 A N -0.270 122.338 122.820 -0.353 0.000 2.067 178 A HA -0.124 4.196 4.320 0.001 0.000 0.219 178 A C 2.227 179.809 177.584 -0.004 0.000 1.158 178 A CA 1.512 53.411 52.037 -0.230 0.000 0.661 178 A CB -0.586 18.407 19.000 -0.010 0.000 0.801 178 A HN 0.491 nan 8.150 nan 0.000 0.452 179 K N -0.787 119.636 120.400 0.038 0.000 2.128 179 K HA 0.190 4.511 4.320 0.001 0.000 0.202 179 K C 2.240 178.935 176.600 0.159 0.000 1.050 179 K CA 0.720 57.108 56.287 0.169 0.000 0.966 179 K CB -0.147 32.414 32.500 0.102 0.000 0.759 179 K HN 0.366 nan 8.250 nan 0.000 0.454 180 A N 0.921 123.767 122.820 0.044 0.000 1.978 180 A HA -0.195 4.126 4.320 0.001 0.000 0.220 180 A C 1.904 179.486 177.584 -0.005 0.000 1.170 180 A CA 1.186 53.292 52.037 0.114 0.000 0.636 180 A CB -0.741 18.377 19.000 0.196 0.000 0.810 180 A HN 0.447 nan 8.150 nan 0.000 0.448 181 F N -0.462 119.270 119.950 -0.363 0.000 2.120 181 F HA -0.227 4.301 4.527 0.001 0.000 0.300 181 F C 1.812 177.376 175.800 -0.394 0.000 1.095 181 F CA 1.754 59.466 58.000 -0.481 0.000 1.249 181 F CB -0.618 37.958 39.000 -0.708 0.000 0.995 181 F HN 0.392 nan 8.300 nan 0.000 0.480 182 W N 0.950 122.113 121.300 -0.228 0.000 2.424 182 W HA -0.200 4.460 4.660 0.001 0.000 0.264 182 W C 1.921 178.281 176.519 -0.266 0.000 1.229 182 W CA 0.778 57.968 57.345 -0.259 0.000 1.208 182 W CB -0.653 28.811 29.460 0.007 0.000 1.127 182 W HN 0.046 nan 8.180 nan 0.000 0.588 183 N N -0.155 118.447 118.700 -0.163 0.000 2.416 183 N HA -0.074 4.667 4.740 0.001 0.000 0.177 183 N C 1.541 176.809 175.510 -0.404 0.000 1.036 183 N CA 1.580 54.450 53.050 -0.300 0.000 0.901 183 N CB -0.313 37.778 38.487 -0.661 0.000 0.976 183 N HN 0.240 nan 8.380 nan 0.000 0.444 184 V N -2.338 117.289 119.914 -0.479 0.000 3.427 184 V HA 0.303 4.424 4.120 0.001 0.000 0.305 184 V C 0.622 176.411 176.094 -0.508 0.000 1.412 184 V CA -0.382 61.653 62.300 -0.442 0.000 1.086 184 V CB -0.281 31.318 31.823 -0.373 0.000 0.964 184 V HN -0.259 nan 8.190 nan 0.000 0.439 185 V N 3.075 122.591 119.914 -0.663 0.000 2.655 185 V HA 0.159 4.280 4.120 0.001 0.000 0.300 185 V C 0.713 176.477 176.094 -0.550 0.000 1.044 185 V CA 0.446 62.267 62.300 -0.798 0.000 1.095 185 V CB 0.756 31.940 31.823 -1.066 0.000 0.952 185 V HN 0.684 nan 8.190 nan 0.000 0.485 186 N N 3.774 122.206 118.700 -0.447 0.000 2.949 186 N HA 0.148 4.888 4.740 0.001 0.000 0.243 186 N C 0.483 175.884 175.510 -0.182 0.000 1.113 186 N CA -0.525 52.399 53.050 -0.210 0.000 0.980 186 N CB 0.056 38.497 38.487 -0.078 0.000 1.256 186 N HN 0.656 nan 8.380 nan 0.000 0.508 187 W N 2.157 123.445 121.300 -0.020 0.000 2.389 187 W HA -0.118 4.542 4.660 0.001 0.000 0.267 187 W C 1.988 178.507 176.519 -0.001 0.000 1.219 187 W CA 0.760 58.098 57.345 -0.011 0.000 1.189 187 W CB -0.089 29.345 29.460 -0.044 0.000 1.129 187 W HN 0.614 nan 8.180 nan 0.000 0.581 188 A N -0.309 122.616 122.820 0.175 0.000 2.014 188 A HA -0.176 4.144 4.320 0.001 0.000 0.218 188 A C 1.574 179.219 177.584 0.101 0.000 1.163 188 A CA 1.890 54.001 52.037 0.123 0.000 0.652 188 A CB -0.666 18.384 19.000 0.085 0.000 0.808 188 A HN 0.329 nan 8.150 nan 0.000 0.449 189 D N -0.626 119.822 120.400 0.081 0.000 2.106 189 D HA -0.097 4.544 4.640 0.001 0.000 0.203 189 D C 1.837 178.190 176.300 0.088 0.000 0.977 189 D CA 1.509 55.551 54.000 0.069 0.000 0.844 189 D CB -0.018 40.813 40.800 0.051 0.000 1.002 189 D HN 0.085 nan 8.370 nan 0.000 0.461 190 V N 0.535 120.500 119.914 0.086 0.000 2.252 190 V HA -0.313 3.808 4.120 0.001 0.000 0.249 190 V C 2.596 178.807 176.094 0.196 0.000 1.056 190 V CA 2.089 64.469 62.300 0.133 0.000 1.022 190 V CB -0.872 31.030 31.823 0.132 0.000 0.641 190 V HN 0.316 nan 8.190 nan 0.000 0.445 191 Q N -0.271 119.659 119.800 0.217 0.000 2.112 191 Q HA -0.257 4.084 4.340 0.001 0.000 0.206 191 Q C 2.581 178.683 176.000 0.170 0.000 0.987 191 Q CA 2.225 58.148 55.803 0.201 0.000 0.858 191 Q CB -0.331 28.502 28.738 0.159 0.000 0.905 191 Q HN 0.703 nan 8.270 nan 0.000 0.420 192 S N 0.317 116.089 115.700 0.120 0.000 2.356 192 S HA -0.193 4.278 4.470 0.001 0.000 0.223 192 S C 1.799 176.435 174.600 0.060 0.000 1.032 192 S CA 1.241 59.486 58.200 0.074 0.000 1.005 192 S CB -0.091 63.145 63.200 0.060 0.000 0.867 192 S HN 0.326 nan 8.310 nan 0.000 0.449 193 R N -0.867 119.684 120.500 0.085 0.000 2.096 193 R HA -0.096 4.244 4.340 0.001 0.000 0.235 193 R C 2.326 178.663 176.300 0.061 0.000 1.127 193 R CA 1.669 57.812 56.100 0.072 0.000 0.968 193 R CB -0.719 29.640 30.300 0.097 0.000 0.861 193 R HN 0.639 nan 8.270 nan 0.000 0.440 194 Y N 1.637 121.926 120.300 -0.019 0.000 2.242 194 Y HA -0.098 4.453 4.550 0.001 0.000 0.291 194 Y C 2.319 178.108 175.900 -0.184 0.000 1.137 194 Y CA 0.855 58.897 58.100 -0.097 0.000 1.181 194 Y CB -0.389 38.044 38.460 -0.045 0.000 0.989 194 Y HN 0.030 nan 8.280 nan 0.000 0.527 195 A N 0.594 123.281 122.820 -0.222 0.000 1.902 195 A HA -0.101 4.220 4.320 0.001 0.000 0.217 195 A C 2.431 179.849 177.584 -0.277 0.000 1.181 195 A CA 2.024 53.893 52.037 -0.281 0.000 0.623 195 A CB -1.446 17.498 19.000 -0.094 0.000 0.818 195 A HN 0.594 nan 8.150 nan 0.000 0.443 196 A N -0.467 122.247 122.820 -0.177 0.000 1.929 196 A HA 0.295 4.616 4.320 0.001 0.000 0.216 196 A C 2.447 179.925 177.584 -0.176 0.000 1.176 196 A CA 1.703 53.660 52.037 -0.133 0.000 0.628 196 A CB -0.827 18.136 19.000 -0.061 0.000 0.816 196 A HN 0.970 nan 8.150 nan 0.000 0.444 197 A N -0.083 122.588 122.820 -0.247 0.000 1.930 197 A HA -0.048 4.273 4.320 0.001 0.000 0.217 197 A C 2.180 179.452 177.584 -0.519 0.000 1.175 197 A CA 2.079 53.945 52.037 -0.285 0.000 0.627 197 A CB -1.218 17.614 19.000 -0.280 0.000 0.815 197 A HN 0.689 nan 8.150 nan 0.000 0.443 198 T N -2.390 111.692 114.554 -0.788 0.000 3.194 198 T HA 0.237 4.588 4.350 0.001 0.000 0.251 198 T C 0.828 175.316 174.700 -0.353 0.000 1.132 198 T CA 0.584 62.233 62.100 -0.752 0.000 1.028 198 T CB -0.182 68.046 68.868 -1.067 0.000 0.976 198 T HN 0.152 nan 8.240 nan 0.000 0.535 199 S N 0.000 115.555 115.700 -0.241 0.000 2.498 199 S HA 0.000 4.471 4.470 0.001 0.000 0.327 199 S CA 0.000 58.121 58.200 -0.132 0.000 1.107 199 S CB 0.000 63.135 63.200 -0.109 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517