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_E 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 -0.619 119.501 120.200 -0.133 0.000 2.455 3 E HA 0.196 4.546 4.350 0.000 0.000 0.259 3 E C -1.002 175.498 176.600 -0.166 0.000 1.245 3 E CA 0.612 56.929 56.400 -0.137 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 -0.081 120.239 120.300 0.032 0.000 2.320 4 Y HA 0.235 4.785 4.550 0.000 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 1.654 40.139 38.460 0.041 0.000 1.221 4 Y HN 0.381 nan 8.280 nan 0.000 0.486 5 T N 0.600 115.270 114.554 0.193 0.000 2.909 5 T HA 0.387 4.737 4.350 0.000 0.000 0.299 5 T C -1.281 173.433 174.700 0.024 0.000 1.073 5 T CA -1.044 61.087 62.100 0.053 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 4.766 125.934 121.223 -0.092 0.000 2.456 6 L HA 0.387 4.727 4.340 0.000 0.000 0.277 6 L C -1.799 175.018 176.870 -0.089 0.000 1.124 6 L CA -1.437 53.278 54.840 -0.208 0.000 0.880 6 L CB -0.369 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 0.137 nan 4.420 nan 0.000 0.273 7 P C -1.052 176.268 177.300 0.033 0.000 1.250 7 P CA -0.378 62.752 63.100 0.050 0.000 0.793 7 P CB 0.788 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 0.331 4.971 4.640 0.000 0.000 0.248 8 D C 0.318 176.415 176.300 -0.338 0.000 1.047 8 D CA -0.357 53.547 54.000 -0.160 0.000 0.883 8 D CB 1.254 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 1.321 122.166 121.223 -0.629 0.000 2.436 9 L HA 0.112 4.452 4.340 0.000 0.000 0.265 9 L C 1.009 177.447 176.870 -0.720 0.000 1.168 9 L CA -0.335 53.970 54.840 -0.891 0.000 0.815 9 L CB 0.463 41.760 42.059 -1.269 0.000 1.109 9 L HN 0.215 nan 8.230 nan 0.000 0.462 10 D N 1.189 121.079 120.400 -0.849 0.000 2.325 10 D HA 0.087 4.727 4.640 0.000 0.000 0.234 10 D C -0.276 175.858 176.300 -0.277 0.000 1.122 10 D CA 0.425 54.164 54.000 -0.434 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 -0.916 120.311 121.300 -0.122 0.000 2.923 11 W HA 0.371 5.031 4.660 0.000 0.000 0.373 11 W C -0.876 175.531 176.519 -0.188 0.000 1.205 11 W CA -0.880 56.398 57.345 -0.111 0.000 1.180 11 W CB 0.005 29.435 29.460 -0.051 0.000 1.477 11 W HN -0.349 nan 8.180 nan 0.000 0.581 12 D N -0.372 120.175 120.400 0.246 0.000 2.264 12 D HA 0.217 4.858 4.640 0.000 0.000 0.249 12 D C 0.883 177.323 176.300 0.234 0.000 1.070 12 D CA -0.184 53.843 54.000 0.046 0.000 0.912 12 D CB 0.927 41.757 40.800 0.051 0.000 1.193 12 D HN 0.201 nan 8.370 nan 0.000 0.427 13 Y N 1.600 122.000 120.300 0.167 0.000 2.139 13 Y HA -0.108 4.442 4.550 0.000 0.000 0.282 13 Y C 2.425 178.452 175.900 0.211 0.000 1.179 13 Y CA 1.631 59.856 58.100 0.208 0.000 1.161 13 Y CB -0.907 37.627 38.460 0.124 0.000 0.970 13 Y HN 0.588 nan 8.280 nan 0.000 0.511 14 G N -1.112 107.865 108.800 0.294 0.000 2.572 14 G HA2 -0.009 3.951 3.960 0.000 0.000 0.216 14 G HA3 -0.009 3.951 3.960 0.000 0.000 0.216 14 G C 1.876 176.848 174.900 0.120 0.000 1.133 14 G CA 0.564 45.778 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 4.319 4.320 0.000 0.000 0.222 15 A C 2.090 179.620 177.584 -0.090 0.000 1.161 15 A CA 1.057 53.091 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 -0.298 120.887 121.223 -0.063 0.000 2.607 16 L HA 0.112 4.452 4.340 0.000 0.000 0.228 16 L C 0.224 177.154 176.870 0.100 0.000 1.123 16 L CA -0.402 54.415 54.840 -0.037 0.000 0.890 16 L CB -0.134 41.868 42.059 -0.095 0.000 1.103 16 L HN 0.331 nan 8.230 nan 0.000 0.468 17 E N 1.666 121.913 120.200 0.077 0.000 2.398 17 E HA 0.013 4.363 4.350 0.000 0.000 0.263 17 E C -1.507 175.084 176.600 -0.015 0.000 1.046 17 E CA -1.235 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 0.469 177.689 177.300 -0.134 0.000 1.190 18 P CA 0.841 63.837 63.100 -0.173 0.000 0.781 18 P CB 0.148 31.708 31.700 -0.233 0.000 0.931 19 H N 0.222 119.369 119.070 0.129 0.000 2.353 19 H HA 0.016 4.573 4.556 0.000 0.000 0.298 19 H C 0.763 176.290 175.328 0.331 0.000 1.103 19 H CA 0.946 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 0.570 121.360 120.570 0.366 0.000 2.529 20 I HA 0.087 4.257 4.170 0.000 0.000 0.284 20 I C -0.273 176.024 176.117 0.299 0.000 1.088 20 I CA -0.837 60.718 61.300 0.426 0.000 1.062 20 I CB 1.865 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 4.541 4.470 0.000 0.000 0.287 21 S C 1.419 176.148 174.600 0.215 0.000 1.321 21 S CA 0.497 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 0.844 nan 8.310 nan 0.000 0.512 22 G N 1.474 110.383 108.800 0.181 0.000 2.408 22 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 22 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 22 G C 1.301 176.294 174.900 0.155 0.000 1.150 22 G CA 0.814 46.041 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 4.224 4.340 0.000 0.000 0.206 23 Q C 2.535 178.595 176.000 0.100 0.000 0.985 23 Q CA 1.135 56.988 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 0.826 121.496 120.570 0.167 0.000 2.090 24 I HA -0.316 3.854 4.170 0.000 0.000 0.236 24 I C 1.937 178.245 176.117 0.319 0.000 1.064 24 I CA 1.034 62.472 61.300 0.229 0.000 1.324 24 I CB -0.404 37.761 38.000 0.276 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 4.468 4.740 0.000 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 -0.355 38.450 38.487 0.530 0.000 0.993 25 N HN 0.488 nan 8.380 nan 0.000 0.433 26 E N 0.467 120.463 120.200 -0.338 0.000 2.028 26 E HA -0.070 4.280 4.350 0.000 0.000 0.190 26 E C 1.927 178.385 176.600 -0.237 0.000 0.984 26 E CA 0.606 56.542 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 -0.016 0.000 2.141 27 L HA -0.127 4.214 4.340 0.000 0.000 0.209 27 L C 2.637 179.627 176.870 0.199 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 -1.138 118.096 119.070 0.272 0.000 2.321 28 H HA -0.231 4.325 4.556 0.000 0.000 0.300 28 H C 2.392 178.052 175.328 0.553 0.000 1.087 28 H CA 1.804 58.137 56.048 0.476 0.000 1.319 28 H CB 0.220 30.388 29.762 0.677 0.000 1.379 28 H HN 0.372 nan 8.280 nan 0.000 0.501 29 H N -0.133 119.197 119.070 0.434 0.000 2.294 29 H HA -0.094 4.462 4.556 0.000 0.000 0.306 29 H C 2.516 177.904 175.328 0.099 0.000 1.065 29 H CA 1.681 57.873 56.048 0.241 0.000 1.343 29 H CB -0.050 29.586 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 -0.022 4.449 4.470 0.000 0.000 0.233 30 S C 1.671 176.208 174.600 -0.105 0.000 1.006 30 S CA 0.628 58.793 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 0.034 120.362 120.400 -0.119 0.000 2.354 31 K HA 0.242 4.562 4.320 0.000 0.000 0.210 31 K C 2.043 178.461 176.600 -0.302 0.000 1.184 31 K CA 0.550 56.691 56.287 -0.244 0.000 0.880 31 K CB -0.842 31.440 32.500 -0.362 0.000 1.328 31 K HN 0.381 nan 8.250 nan 0.000 0.466 32 H N 0.857 119.850 119.070 -0.127 0.000 2.256 32 H HA -0.115 4.441 4.556 0.000 0.000 0.299 32 H C 2.204 177.355 175.328 -0.296 0.000 1.071 32 H CA 1.836 57.722 56.048 -0.270 0.000 1.280 32 H CB -0.492 29.099 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 0.000 0.000 0.299 33 H C 2.248 177.507 175.328 -0.115 0.000 1.090 33 H CA 0.905 56.908 56.048 -0.074 0.000 1.332 33 H CB 0.200 30.013 29.762 0.085 0.000 1.386 33 H HN 0.361 nan 8.280 nan 0.000 0.516 34 A N -0.335 122.455 122.820 -0.050 0.000 1.940 34 A HA -0.190 4.130 4.320 0.000 0.000 0.219 34 A C 2.420 179.930 177.584 -0.123 0.000 1.176 34 A CA 2.035 53.990 52.037 -0.136 0.000 0.631 34 A CB -0.942 17.959 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 0.000 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 -0.096 0.000 2.220 36 Y HA -0.018 4.532 4.550 0.000 0.000 0.291 36 Y C 2.545 178.350 175.900 -0.158 0.000 1.129 36 Y CA -0.128 57.885 58.100 -0.145 0.000 1.161 36 Y CB -0.991 37.342 38.460 -0.211 0.000 0.997 36 Y HN -0.007 nan 8.280 nan 0.000 0.522 37 V N 0.458 120.354 119.914 -0.029 0.000 2.343 37 V HA -0.315 3.805 4.120 0.000 0.000 0.247 37 V C 2.365 178.408 176.094 -0.085 0.000 1.051 37 V CA 2.270 64.440 62.300 -0.217 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 1.181 121.548 120.400 -0.056 0.000 2.057 38 K HA -0.064 4.256 4.320 0.000 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 0.026 108.835 108.800 0.015 0.000 2.422 39 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 39 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 39 G C 1.641 176.582 174.900 0.068 0.000 1.146 39 G CA 0.888 46.022 45.100 0.057 0.000 0.769 39 G HN 0.469 nan 8.290 nan 0.000 0.547 40 A N 1.216 124.054 122.820 0.029 0.000 1.898 40 A HA -0.067 4.253 4.320 0.000 0.000 0.216 40 A C 2.308 179.985 177.584 0.155 0.000 1.181 40 A CA 1.789 53.832 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 0.557 119.363 118.700 0.176 0.000 2.106 41 N HA -0.126 4.614 4.740 0.000 0.000 0.188 41 N C 1.157 176.739 175.510 0.121 0.000 1.029 41 N CA 1.547 54.712 53.050 0.192 0.000 0.848 41 N CB -0.514 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 4.555 4.640 0.000 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 0.506 123.387 122.820 0.101 0.000 1.908 43 A HA -0.160 4.160 4.320 0.000 0.000 0.218 43 A C 2.550 180.199 177.584 0.109 0.000 1.181 43 A CA 1.393 53.493 52.037 0.106 0.000 0.627 43 A CB -0.813 18.256 19.000 0.115 0.000 0.818 43 A HN 0.158 nan 8.150 nan 0.000 0.445 44 V N -0.217 119.775 119.914 0.130 0.000 2.343 44 V HA -0.260 3.860 4.120 0.000 0.000 0.247 44 V C 3.046 179.194 176.094 0.089 0.000 1.051 44 V CA 2.011 64.386 62.300 0.125 0.000 1.036 44 V CB -1.184 30.734 31.823 0.158 0.000 0.654 44 V HN 0.633 nan 8.190 nan 0.000 0.451 45 A N -0.761 122.106 122.820 0.079 0.000 1.898 45 A HA -0.178 4.142 4.320 0.000 0.000 0.216 45 A C 2.281 179.899 177.584 0.057 0.000 1.181 45 A CA 1.469 53.541 52.037 0.058 0.000 0.620 45 A CB -0.434 18.595 19.000 0.048 0.000 0.819 45 A HN 0.364 nan 8.150 nan 0.000 0.442 46 K N -0.273 120.165 120.400 0.064 0.000 2.152 46 K HA -0.096 4.224 4.320 0.000 0.000 0.206 46 K C 1.830 178.473 176.600 0.071 0.000 1.048 46 K CA 1.124 57.447 56.287 0.061 0.000 0.933 46 K CB -0.569 31.971 32.500 0.066 0.000 0.721 46 K HN 0.557 nan 8.250 nan 0.000 0.447 47 L N 0.325 121.600 121.223 0.086 0.000 2.056 47 L HA -0.177 4.163 4.340 0.000 0.000 0.207 47 L C 2.414 179.341 176.870 0.095 0.000 1.078 47 L CA 1.220 56.125 54.840 0.109 0.000 0.749 47 L CB -0.270 41.853 42.059 0.107 0.000 0.901 47 L HN 0.174 nan 8.230 nan 0.000 0.433 48 E N -0.022 120.218 120.200 0.068 0.000 2.038 48 E HA -0.299 4.051 4.350 0.000 0.000 0.195 48 E C 2.120 178.738 176.600 0.030 0.000 1.000 48 E CA 1.573 58.002 56.400 0.048 0.000 0.803 48 E CB -0.019 29.703 29.700 0.037 0.000 0.750 48 E HN 0.385 nan 8.360 nan 0.000 0.448 49 E N -0.101 120.115 120.200 0.027 0.000 2.118 49 E HA -0.244 4.106 4.350 0.000 0.000 0.195 49 E C 1.866 178.459 176.600 -0.012 0.000 0.992 49 E CA 1.095 57.501 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 -0.003 0.000 1.930 50 A HA -0.098 4.222 4.320 0.000 0.000 0.217 50 A C 2.194 179.658 177.584 -0.201 0.000 1.175 50 A CA 1.112 53.106 52.037 -0.073 0.000 0.627 50 A CB -0.347 18.670 19.000 0.028 0.000 0.815 50 A HN 0.162 nan 8.150 nan 0.000 0.443 51 R N -0.695 119.770 120.500 -0.059 0.000 2.092 51 R HA -0.037 4.303 4.340 0.000 0.000 0.231 51 R C 2.473 178.741 176.300 -0.054 0.000 1.119 51 R CA 1.105 57.183 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 1.560 124.359 122.820 -0.036 0.000 1.873 52 A HA -0.142 4.178 4.320 0.000 0.000 0.215 52 A C 1.713 179.269 177.584 -0.046 0.000 1.186 52 A CA 1.235 53.256 52.037 -0.028 0.000 0.616 52 A CB -0.182 18.809 19.000 -0.014 0.000 0.823 52 A HN 0.175 nan 8.150 nan 0.000 0.442 53 K N -0.108 120.255 120.400 -0.063 0.000 2.504 53 K HA -0.009 4.311 4.320 0.000 0.000 0.195 53 K C -0.497 176.049 176.600 -0.090 0.000 1.036 53 K CA 0.742 56.990 56.287 -0.064 0.000 0.984 53 K CB -0.132 32.335 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 4.157 4.350 0.000 0.000 0.223 54 E C -0.743 175.753 176.600 -0.173 0.000 1.223 54 E CA 0.544 56.852 56.400 -0.153 0.000 0.704 54 E CB -1.150 28.509 29.700 -0.068 0.000 1.194 54 E HN 0.288 nan 8.360 nan 0.000 0.375 55 D N -0.246 119.990 120.400 -0.273 0.000 2.363 55 D HA 0.134 4.774 4.640 0.000 0.000 0.258 55 D C -0.493 175.676 176.300 -0.218 0.000 1.259 55 D CA -0.531 53.362 54.000 -0.178 0.000 0.921 55 D CB 0.505 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 4.705 4.556 0.000 0.000 0.312 56 H C 1.502 176.839 175.328 0.014 0.000 1.110 56 H CA 0.285 56.342 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 -0.410 115.343 115.700 0.089 0.000 2.402 57 S HA -0.058 4.412 4.470 0.000 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 0.035 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 4.882 4.320 0.000 0.000 0.288 58 A C 1.293 178.923 177.584 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 0.000 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 0.058 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 4.120 4.340 0.000 0.000 0.210 60 L C 2.300 179.189 176.870 0.031 0.000 1.076 60 L CA 1.854 56.707 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 -0.776 120.471 121.223 0.039 0.000 2.095 61 L HA -0.125 4.215 4.340 0.000 0.000 0.204 61 L C 1.941 178.848 176.870 0.063 0.000 1.080 61 L CA 1.822 56.689 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 4.580 4.740 0.000 0.000 0.184 62 N C 1.488 177.044 175.510 0.077 0.000 1.018 62 N CA 1.106 54.203 53.050 0.078 0.000 0.858 62 N CB 0.022 38.561 38.487 0.088 0.000 0.989 62 N HN 0.376 nan 8.380 nan 0.000 0.426 63 E N 0.954 121.190 120.200 0.059 0.000 2.208 63 E HA -0.149 4.201 4.350 0.000 0.000 0.193 63 E C 1.726 178.368 176.600 0.071 0.000 0.988 63 E CA 0.783 57.215 56.400 0.053 0.000 0.828 63 E CB 0.050 29.765 29.700 0.026 0.000 0.763 63 E HN 0.367 nan 8.360 nan 0.000 0.478 64 K N 0.761 121.205 120.400 0.073 0.000 2.228 64 K HA -0.020 4.300 4.320 0.000 0.000 0.202 64 K C 1.710 178.403 176.600 0.155 0.000 1.051 64 K CA 0.804 57.146 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 0.825 119.614 118.700 0.149 0.000 2.216 65 N HA -0.113 4.627 4.740 0.000 0.000 0.183 65 N C 1.595 177.226 175.510 0.203 0.000 1.017 65 N CA 0.875 54.047 53.050 0.204 0.000 0.861 65 N CB -0.159 38.419 38.487 0.151 0.000 0.986 65 N HN 0.200 nan 8.380 nan 0.000 0.428 66 L N 0.919 122.229 121.223 0.145 0.000 2.017 66 L HA -0.005 4.335 4.340 0.000 0.000 0.208 66 L C 2.005 178.939 176.870 0.107 0.000 1.073 66 L CA 1.710 56.619 54.840 0.115 0.000 0.745 66 L CB -0.812 41.307 42.059 0.099 0.000 0.894 66 L HN 0.096 nan 8.230 nan 0.000 0.432 67 A N -0.984 121.913 122.820 0.129 0.000 1.873 67 A HA -0.201 4.120 4.320 0.000 0.000 0.215 67 A C 2.225 179.923 177.584 0.189 0.000 1.186 67 A CA 1.666 53.779 52.037 0.127 0.000 0.616 67 A CB -1.127 17.943 19.000 0.118 0.000 0.823 67 A HN 0.541 nan 8.150 nan 0.000 0.442 68 F N 1.781 121.794 119.950 0.106 0.000 2.051 68 F HA -0.167 4.360 4.527 0.000 0.000 0.296 68 F C 2.108 178.011 175.800 0.172 0.000 1.122 68 F CA 2.045 60.150 58.000 0.175 0.000 1.201 68 F CB -0.436 38.686 39.000 0.203 0.000 0.978 68 F HN 0.232 nan 8.300 nan 0.000 0.472 69 N N 0.563 119.282 118.700 0.032 0.000 2.188 69 N HA -0.143 4.597 4.740 0.000 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 37.970 38.487 0.088 0.000 0.989 69 N HN 0.310 nan 8.380 nan 0.000 0.426 70 L N 1.475 122.626 121.223 -0.120 0.000 2.141 70 L HA 0.074 4.414 4.340 0.000 0.000 0.209 70 L C 2.123 178.849 176.870 -0.239 0.000 1.094 70 L CA 1.092 55.806 54.840 -0.210 0.000 0.763 70 L CB -0.798 41.168 42.059 -0.156 0.000 0.908 70 L HN 0.049 nan 8.230 nan 0.000 0.437 71 A N -0.741 121.943 122.820 -0.226 0.000 1.968 71 A HA 0.055 4.375 4.320 0.000 0.000 0.217 71 A C 2.294 179.488 177.584 -0.650 0.000 1.169 71 A CA 1.179 53.041 52.037 -0.292 0.000 0.638 71 A CB -1.280 17.676 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 -0.210 3.750 3.960 0.000 0.000 0.216 72 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 72 G C 1.530 175.902 174.900 -0.880 0.000 1.154 72 G CA 1.260 45.303 45.100 -1.762 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 -0.627 0.000 2.293 73 H HA -0.025 4.531 4.556 0.000 0.000 0.300 73 H C 2.584 177.759 175.328 -0.255 0.000 1.082 73 H CA 1.520 57.387 56.048 -0.302 0.000 1.308 73 H CB -0.540 29.106 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 3.825 4.120 0.000 0.000 0.249 74 V C 2.180 178.021 176.094 -0.422 0.000 1.059 74 V CA 2.061 64.111 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 -0.156 118.189 118.700 -0.590 0.000 2.080 75 N HA -0.139 4.601 4.740 0.000 0.000 0.189 75 N C 1.779 176.920 175.510 -0.615 0.000 1.036 75 N CA 1.672 54.219 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 4.618 4.556 0.000 0.000 0.297 76 H C 1.886 177.151 175.328 -0.106 0.000 1.075 76 H CA 1.415 57.211 56.048 -0.422 0.000 1.342 76 H CB -0.413 28.841 29.762 -0.847 0.000 1.395 76 H HN 0.149 nan 8.280 nan 0.000 0.530 77 T N 0.462 115.109 114.554 0.156 0.000 2.665 77 T HA -0.141 4.209 4.350 0.000 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 -0.199 68.709 68.868 0.067 0.000 0.862 77 T HN 0.300 nan 8.240 nan 0.000 0.438 78 I N -0.101 120.494 120.570 0.043 0.000 2.617 78 I HA -0.064 4.106 4.170 0.000 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 0.496 nan 8.210 nan 0.000 0.436 79 W N 1.738 122.962 121.300 -0.127 0.000 2.381 79 W HA -0.214 4.446 4.660 0.000 0.000 0.301 79 W C 1.909 178.462 176.519 0.058 0.000 1.205 79 W CA 1.187 58.483 57.345 -0.082 0.000 1.285 79 W CB -0.647 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 1.276 122.727 121.300 0.252 0.000 2.350 80 W HA -0.171 4.489 4.660 0.000 0.000 0.289 80 W C 2.449 179.022 176.519 0.090 0.000 1.215 80 W CA 0.985 58.386 57.345 0.092 0.000 1.236 80 W CB -0.516 28.985 29.460 0.068 0.000 1.130 80 W HN -0.266 nan 8.180 nan 0.000 0.541 81 K N 0.190 120.758 120.400 0.279 0.000 2.167 81 K HA -0.028 4.292 4.320 0.000 0.000 0.203 81 K C 1.156 177.839 176.600 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 4.734 4.740 0.000 0.000 0.186 82 N C 0.014 175.465 175.510 -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 38.647 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 0.000 0.000 0.275 83 L C -0.143 176.736 176.870 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 43.940 42.059 -0.096 0.000 1.257 83 L HN -0.184 nan 8.230 nan 0.000 0.435 84 S N 1.086 116.631 115.700 -0.257 0.000 2.560 84 S HA 0.375 4.845 4.470 0.000 0.000 0.283 84 S C -2.422 171.965 174.600 -0.353 0.000 1.141 84 S CA -0.789 57.234 58.200 -0.294 0.000 0.902 84 S CB 1.772 64.935 63.200 -0.061 0.000 1.104 84 S HN 0.322 nan 8.310 nan 0.000 0.454 85 P HA 0.047 nan 4.420 nan 0.000 0.222 85 P C 0.463 177.680 177.300 -0.137 0.000 1.147 85 P CA 0.937 63.878 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 -0.723 117.916 118.700 -0.103 0.000 2.251 86 N HA 0.122 4.863 4.740 0.000 0.000 0.217 86 N C 1.016 176.502 175.510 -0.039 0.000 1.124 86 N CA 0.168 53.189 53.050 -0.049 0.000 0.843 86 N CB 0.469 38.946 38.487 -0.016 0.000 1.024 86 N HN 0.111 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 4.575 3.960 0.000 0.000 0.248 87 G HA3 0.615 4.575 3.960 0.000 0.000 0.248 87 G C 0.328 175.216 174.900 -0.019 0.000 1.422 87 G CA 0.145 45.220 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 4.308 3.960 0.000 0.000 0.304 88 G HA3 0.348 4.308 3.960 0.000 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 0.101 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 4.563 4.640 0.000 0.000 0.210 89 D C 0.409 176.575 176.300 -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 0.169 120.249 120.400 -0.534 0.000 2.395 90 K HA 0.647 4.967 4.320 0.000 0.000 0.245 90 K C -2.648 173.172 176.600 -1.301 0.000 1.017 90 K CA -1.631 53.955 56.287 -1.168 0.000 0.852 90 K CB 1.567 33.397 32.500 -1.116 0.000 1.311 90 K HN 0.186 nan 8.250 nan 0.000 0.452 91 P HA 0.111 nan 4.420 nan 0.000 0.272 91 P C -0.567 176.375 177.300 -0.597 0.000 1.240 91 P CA -0.132 62.295 63.100 -1.122 0.000 0.791 91 P CB 0.565 31.648 31.700 -1.028 0.000 0.978 92 T N -0.776 113.580 114.554 -0.330 0.000 2.903 92 T HA 0.590 4.940 4.350 0.000 0.000 0.299 92 T C 0.057 174.677 174.700 -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 70.121 68.868 -0.147 0.000 1.127 92 T HN 0.809 nan 8.240 nan 0.000 0.488 93 G N 2.331 111.064 108.800 -0.110 0.000 2.547 93 G HA2 -0.242 3.718 3.960 0.000 0.000 0.271 93 G HA3 -0.242 3.718 3.960 0.000 0.000 0.271 93 G C 0.862 175.729 174.900 -0.055 0.000 1.209 93 G CA 0.626 45.687 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 -0.181 4.169 4.350 0.000 0.000 0.200 94 E C 2.693 179.291 176.600 -0.002 0.000 1.012 94 E CA 1.860 58.284 56.400 0.041 0.000 0.812 94 E CB -0.291 29.469 29.700 0.100 0.000 0.743 94 E HN 0.475 nan 8.360 nan 0.000 0.453 95 L N 0.686 121.879 121.223 -0.050 0.000 2.046 95 L HA -0.118 4.222 4.340 0.000 0.000 0.208 95 L C 2.217 178.929 176.870 -0.264 0.000 1.077 95 L CA 2.232 56.913 54.840 -0.266 0.000 0.747 95 L CB -0.907 41.073 42.059 -0.131 0.000 0.896 95 L HN 0.055 nan 8.230 nan 0.000 0.432 96 A N -0.713 121.978 122.820 -0.214 0.000 1.898 96 A HA -0.053 4.267 4.320 0.000 0.000 0.216 96 A C 2.417 179.916 177.584 -0.143 0.000 1.181 96 A CA 1.677 53.577 52.037 -0.230 0.000 0.620 96 A CB -1.084 17.755 19.000 -0.269 0.000 0.819 96 A HN 0.548 nan 8.150 nan 0.000 0.442 97 A N -0.249 122.508 122.820 -0.104 0.000 1.969 97 A HA 0.238 4.558 4.320 0.000 0.000 0.218 97 A C 2.438 179.996 177.584 -0.043 0.000 1.169 97 A CA 1.804 53.807 52.037 -0.056 0.000 0.635 97 A CB -0.850 18.131 19.000 -0.032 0.000 0.810 97 A HN 0.936 nan 8.150 nan 0.000 0.445 98 A N 0.285 123.056 122.820 -0.082 0.000 1.845 98 A HA -0.108 4.212 4.320 0.000 0.000 0.215 98 A C 2.106 179.662 177.584 -0.047 0.000 1.195 98 A CA 1.533 53.524 52.037 -0.076 0.000 0.616 98 A CB -0.694 18.146 19.000 -0.267 0.000 0.832 98 A HN 0.458 nan 8.150 nan 0.000 0.443 99 I N -0.232 120.289 120.570 -0.081 0.000 2.194 99 I HA -0.346 3.824 4.170 0.000 0.000 0.246 99 I C 2.890 179.092 176.117 0.143 0.000 1.093 99 I CA 1.284 62.611 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 -0.460 122.394 122.820 0.057 0.000 2.014 100 A HA -0.242 4.078 4.320 0.000 0.000 0.218 100 A C 2.132 179.749 177.584 0.056 0.000 1.163 100 A CA 1.697 53.780 52.037 0.077 0.000 0.652 100 A CB -0.504 18.515 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 4.689 4.640 0.000 0.000 0.205 101 D C 1.779 178.057 176.300 -0.036 0.000 0.962 101 D CA 1.114 55.116 54.000 0.004 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 -0.653 122.113 122.820 -0.091 0.000 2.044 102 A HA 0.116 4.436 4.320 0.000 0.000 0.213 102 A C 0.993 178.258 177.584 -0.532 0.000 1.169 102 A CA 0.183 52.027 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 -1.126 118.872 119.950 0.079 0.000 2.735 103 F HA 0.418 4.945 4.527 0.000 0.000 0.308 103 F C 1.724 177.566 175.800 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 0.321 nan 8.300 nan 0.000 0.528 104 G N 0.821 109.708 108.800 0.145 0.000 2.609 104 G HA2 -0.293 3.667 3.960 0.000 0.000 0.235 104 G HA3 -0.293 3.667 3.960 0.000 0.000 0.235 104 G C 0.365 175.324 174.900 0.099 0.000 1.177 104 G CA 0.460 45.619 45.100 0.099 0.000 0.707 104 G HN 0.925 nan 8.290 nan 0.000 0.513 105 S N -1.684 114.100 115.700 0.141 0.000 2.578 105 S HA 0.568 5.038 4.470 0.000 0.000 0.272 105 S C 0.195 174.886 174.600 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 1.741 121.680 119.950 -0.019 0.000 2.202 106 F HA -0.010 4.517 4.527 0.000 0.000 0.301 106 F C 1.702 177.503 175.800 0.002 0.000 1.082 106 F CA 1.994 59.966 58.000 -0.046 0.000 1.313 106 F CB -0.163 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 0.323 120.712 120.400 -0.018 0.000 2.144 107 D HA -0.133 4.507 4.640 0.000 0.000 0.200 107 D C 2.096 178.295 176.300 -0.169 0.000 0.978 107 D CA 1.095 55.005 54.000 -0.149 0.000 0.833 107 D CB -0.054 40.717 40.800 -0.047 0.000 0.961 107 D HN 0.367 nan 8.370 nan 0.000 0.470 108 K N -0.251 120.120 120.400 -0.048 0.000 2.155 108 K HA -0.081 4.239 4.320 0.000 0.000 0.203 108 K C 1.993 178.579 176.600 -0.024 0.000 1.052 108 K CA 0.321 56.604 56.287 -0.007 0.000 0.948 108 K CB -0.123 32.419 32.500 0.072 0.000 0.728 108 K HN 0.119 nan 8.250 nan 0.000 0.448 109 F N 2.073 121.895 119.950 -0.213 0.000 2.102 109 F HA -0.151 4.376 4.527 0.000 0.000 0.298 109 F C 2.265 177.826 175.800 -0.398 0.000 1.105 109 F CA 1.370 59.099 58.000 -0.453 0.000 1.239 109 F CB -0.228 38.440 39.000 -0.554 0.000 0.991 109 F HN -0.216 nan 8.300 nan 0.000 0.474 110 R N 0.554 120.613 120.500 -0.734 0.000 2.152 110 R HA -0.067 4.273 4.340 0.000 0.000 0.232 110 R C 2.142 178.194 176.300 -0.414 0.000 1.117 110 R CA 1.212 56.781 56.100 -0.884 0.000 0.981 110 R CB -0.551 29.038 30.300 -1.186 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 0.000 0.000 0.215 111 A C 2.051 179.621 177.584 -0.023 0.000 1.176 111 A CA 1.083 53.063 52.037 -0.093 0.000 0.632 111 A CB -0.436 18.524 19.000 -0.068 0.000 0.819 111 A HN 0.541 nan 8.150 nan 0.000 0.445 112 Q N -1.406 118.336 119.800 -0.097 0.000 2.016 112 Q HA -0.179 4.161 4.340 0.000 0.000 0.200 112 Q C 1.881 177.846 176.000 -0.059 0.000 0.978 112 Q CA 1.752 57.517 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 0.935 120.691 119.950 -0.324 0.000 2.120 113 F HA -0.295 4.232 4.527 0.000 0.000 0.300 113 F C 2.410 178.197 175.800 -0.023 0.000 1.095 113 F CA 2.147 60.012 58.000 -0.226 0.000 1.249 113 F CB -0.286 38.470 39.000 -0.407 0.000 0.995 113 F HN 0.329 nan 8.300 nan 0.000 0.480 114 H N -0.325 118.849 119.070 0.174 0.000 2.353 114 H HA -0.120 4.436 4.556 0.000 0.000 0.300 114 H C 2.188 177.518 175.328 0.003 0.000 1.090 114 H CA 1.191 57.325 56.048 0.144 0.000 1.327 114 H CB -0.089 29.772 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 4.219 4.320 0.000 0.000 0.216 115 A C 2.688 180.183 177.584 -0.149 0.000 1.186 115 A CA 1.721 53.689 52.037 -0.116 0.000 0.620 115 A CB -1.093 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 0.161 4.481 4.320 0.000 0.000 0.218 116 A C 2.417 179.888 177.584 -0.190 0.000 1.175 116 A CA 2.123 54.064 52.037 -0.160 0.000 0.628 116 A CB -0.795 18.077 19.000 -0.214 0.000 0.814 116 A HN 1.044 nan 8.150 nan 0.000 0.444 117 A N -0.637 122.023 122.820 -0.267 0.000 1.975 117 A HA 0.048 4.368 4.320 0.000 0.000 0.215 117 A C 2.236 179.696 177.584 -0.206 0.000 1.170 117 A CA 1.906 53.799 52.037 -0.240 0.000 0.656 117 A CB -0.954 17.877 19.000 -0.281 0.000 0.821 117 A HN 0.699 nan 8.150 nan 0.000 0.449 118 T N -2.723 111.672 114.554 -0.265 0.000 3.113 118 T HA -0.008 4.342 4.350 0.000 0.000 0.256 118 T C 1.245 175.847 174.700 -0.163 0.000 1.131 118 T CA 1.465 63.416 62.100 -0.248 0.000 1.074 118 T CB -0.555 68.093 68.868 -0.366 0.000 0.944 118 T HN 0.501 nan 8.240 nan 0.000 0.516 119 T N -0.623 113.854 114.554 -0.129 0.000 3.085 119 T HA 0.400 4.750 4.350 0.000 0.000 0.264 119 T C 0.434 175.089 174.700 -0.076 0.000 1.019 119 T CA -0.481 61.565 62.100 -0.090 0.000 0.910 119 T CB -0.436 68.391 68.868 -0.069 0.000 1.059 119 T HN 0.171 nan 8.240 nan 0.000 0.542 120 V N 2.423 122.293 119.914 -0.073 0.000 2.788 120 V HA 0.052 4.172 4.120 0.000 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 0.353 32.152 31.823 -0.040 0.000 0.925 120 V HN 0.554 nan 8.190 nan 0.000 0.492 121 Q N 3.659 123.329 119.800 -0.216 0.000 2.673 121 Q HA 0.526 4.866 4.340 0.000 0.000 0.224 121 Q C 0.724 176.568 176.000 -0.259 0.000 1.226 121 Q CA 0.483 56.150 55.803 -0.227 0.000 1.019 121 Q CB 0.906 29.501 28.738 -0.238 0.000 1.312 121 Q HN 1.106 nan 8.270 nan 0.000 0.566 122 G N 0.195 108.859 108.800 -0.227 0.000 2.395 122 G HA2 -0.184 3.776 3.960 0.000 0.000 0.201 122 G HA3 -0.184 3.776 3.960 0.000 0.000 0.201 122 G C -0.841 173.848 174.900 -0.351 0.000 1.206 122 G CA -0.752 44.179 45.100 -0.281 0.000 1.210 122 G HN 0.530 nan 8.290 nan 0.000 0.557 123 C N 1.070 120.061 119.300 -0.515 0.000 2.376 123 C HA 1.013 5.474 4.460 0.000 0.000 0.335 123 C C 1.018 175.723 174.990 -0.474 0.000 1.229 123 C CA 0.735 59.268 59.018 -0.808 0.000 1.867 123 C CB 0.354 27.035 27.740 -1.765 0.000 2.319 123 C HN 2.074 nan 8.230 nan 0.000 0.515 124 G N 0.747 109.428 108.800 -0.197 0.000 2.428 124 G HA2 0.642 4.602 3.960 0.000 0.000 0.305 124 G HA3 0.642 4.602 3.960 0.000 0.000 0.305 124 G C -2.438 172.611 174.900 0.248 0.000 1.260 124 G CA -0.469 44.797 45.100 0.276 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 5.431 4.660 0.000 0.000 0.347 125 W C -0.110 176.354 176.519 -0.092 0.000 1.219 125 W CA -0.330 57.011 57.345 -0.006 0.000 1.142 125 W CB 1.971 31.418 29.460 -0.023 0.000 1.484 125 W HN 0.911 nan 8.180 nan 0.000 0.586 126 A N 1.076 123.935 122.820 0.065 0.000 2.331 126 A HA 0.968 5.288 4.320 0.000 0.000 0.320 126 A C -1.107 176.387 177.584 -0.151 0.000 1.138 126 A CA -0.516 51.336 52.037 -0.308 0.000 0.790 126 A CB 0.826 19.309 19.000 -0.862 0.000 1.206 126 A HN 1.028 nan 8.150 nan 0.000 0.470 127 A N 1.716 124.522 122.820 -0.024 0.000 2.486 127 A HA 0.688 5.008 4.320 0.000 0.000 0.300 127 A C -1.239 176.588 177.584 0.405 0.000 1.048 127 A CA -0.474 51.698 52.037 0.226 0.000 0.696 127 A CB 1.255 20.306 19.000 0.085 0.000 1.278 127 A HN 1.762 nan 8.150 nan 0.000 0.405 128 L N 1.907 123.459 121.223 0.549 0.000 2.295 128 L HA 0.865 5.205 4.340 0.000 0.000 0.285 128 L C 0.260 177.400 176.870 0.450 0.000 1.035 128 L CA 0.516 55.695 54.840 0.564 0.000 0.806 128 L CB 1.462 43.900 42.059 0.632 0.000 1.214 128 L HN 0.984 nan 8.230 nan 0.000 0.426 129 G N 3.571 112.663 108.800 0.486 0.000 2.725 129 G HA2 0.308 4.268 3.960 0.000 0.000 0.288 129 G HA3 0.308 4.268 3.960 0.000 0.000 0.288 129 G C -2.310 172.898 174.900 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 1.887 123.341 121.300 0.256 0.000 2.429 130 W HA 0.509 5.169 4.660 0.000 0.000 0.314 130 W C -1.483 175.154 176.519 0.195 0.000 1.062 130 W CA -0.606 56.876 57.345 0.229 0.000 1.211 130 W CB 1.817 31.401 29.460 0.207 0.000 1.305 130 W HN 0.518 nan 8.180 nan 0.000 0.476 131 D N 3.459 123.564 120.400 -0.492 0.000 2.313 131 D HA 0.101 4.741 4.640 0.000 0.000 0.239 131 D C 1.345 177.229 176.300 -0.694 0.000 1.142 131 D CA 0.053 53.824 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 1.713 116.076 114.554 -0.319 0.000 2.985 132 T HA -0.125 4.225 4.350 0.000 0.000 0.266 132 T C 1.744 176.378 174.700 -0.111 0.000 1.076 132 T CA 0.094 62.099 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 2.302 123.463 121.223 -0.104 0.000 2.017 133 L HA 0.312 4.652 4.340 0.000 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 -1.150 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 0.000 0.000 0.224 134 G HA3 0.019 3.980 3.960 0.000 0.000 0.224 134 G C 0.155 174.924 174.900 -0.218 0.000 1.142 134 G CA 0.179 45.195 45.100 -0.139 0.000 0.759 134 G HN 0.610 nan 8.290 nan 0.000 0.550 135 N N 0.268 118.728 118.700 -0.401 0.000 2.671 135 N HA -0.164 4.576 4.740 0.000 0.000 0.261 135 N C -0.690 174.377 175.510 -0.738 0.000 1.053 135 N CA 0.773 53.435 53.050 -0.647 0.000 0.732 135 N CB -0.639 37.864 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 4.822 4.320 0.000 0.000 0.255 136 K C -0.736 175.711 176.600 -0.254 0.000 0.952 136 K CA -0.897 55.141 56.287 -0.415 0.000 0.826 136 K CB 2.235 34.601 32.500 -0.224 0.000 1.331 136 K HN -0.027 nan 8.250 nan 0.000 0.437 137 L N 3.446 124.727 121.223 0.096 0.000 2.276 137 L HA 0.482 4.822 4.340 0.000 0.000 0.286 137 L C -0.906 176.049 176.870 0.142 0.000 1.061 137 L CA -0.561 54.461 54.840 0.304 0.000 0.807 137 L CB 0.503 42.758 42.059 0.327 0.000 1.177 137 L HN 0.442 nan 8.230 nan 0.000 0.429 138 L N 4.547 125.910 121.223 0.233 0.000 2.415 138 L HA 0.556 4.896 4.340 0.000 0.000 0.256 138 L C -0.767 176.141 176.870 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 1.070 121.634 120.570 -0.010 0.000 2.377 139 I HA 0.438 4.608 4.170 0.000 0.000 0.293 139 I C -1.034 174.905 176.117 -0.295 0.000 0.987 139 I CA -0.195 61.116 61.300 0.018 0.000 1.185 139 I CB 1.298 39.362 38.000 0.108 0.000 1.341 139 I HN 0.266 nan 8.210 nan 0.000 0.455 140 F N 3.261 123.264 119.950 0.090 0.000 2.579 140 F HA 0.440 4.967 4.527 0.000 0.000 0.324 140 F C 0.163 175.963 175.800 0.000 0.000 1.058 140 F CA -0.687 57.346 58.000 0.055 0.000 0.944 140 F CB 1.488 40.538 39.000 0.083 0.000 1.245 140 F HN 0.320 nan 8.300 nan 0.000 0.477 141 Q N 2.194 122.118 119.800 0.207 0.000 2.462 141 Q HA 0.461 4.801 4.340 0.000 0.000 0.247 141 Q C -1.528 174.527 176.000 0.092 0.000 1.044 141 Q CA -0.485 55.393 55.803 0.125 0.000 0.803 141 Q CB 1.298 30.114 28.738 0.130 0.000 1.190 141 Q HN 0.563 nan 8.270 nan 0.000 0.507 142 V N 4.807 124.830 119.914 0.183 0.000 2.555 142 V HA 0.090 4.210 4.120 0.000 0.000 0.286 142 V C -0.486 175.799 176.094 0.318 0.000 1.044 142 V CA -0.044 62.386 62.300 0.216 0.000 1.026 142 V CB -0.017 31.988 31.823 0.304 0.000 0.981 142 V HN 0.540 nan 8.190 nan 0.000 0.480 143 Y N 3.300 123.728 120.300 0.213 0.000 2.342 143 Y HA 0.456 5.006 4.550 0.000 0.000 0.334 143 Y C 0.791 176.829 175.900 0.229 0.000 1.067 143 Y CA -1.412 56.771 58.100 0.139 0.000 1.128 143 Y CB 0.550 39.036 38.460 0.043 0.000 1.200 143 Y HN 0.818 nan 8.280 nan 0.000 0.464 144 D N 0.094 120.721 120.400 0.378 0.000 4.230 144 D HA -0.321 4.319 4.640 0.000 0.000 0.138 144 D C 0.708 177.481 176.300 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 -0.420 119.016 119.070 0.609 0.000 3.580 145 H HA 0.136 4.692 4.556 0.000 0.000 0.245 145 H C 0.878 176.334 175.328 0.212 0.000 1.015 145 H CA 0.936 57.186 56.048 0.337 0.000 1.113 145 H CB 0.359 30.217 29.762 0.160 0.000 1.469 145 H HN 0.382 nan 8.280 nan 0.000 0.554 146 Q N 1.167 121.219 119.800 0.420 0.000 2.182 146 Q HA 0.278 4.618 4.340 0.000 0.000 0.270 146 Q C -0.688 175.311 176.000 -0.002 0.000 0.861 146 Q CA -0.195 55.768 55.803 0.266 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 0.000 0.000 0.305 147 T C -0.423 173.973 174.700 -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 0.582 118.889 118.700 -0.655 0.000 3.087 148 N HA -0.119 4.621 4.740 0.000 0.000 0.246 148 N C -1.029 174.278 175.510 -0.338 0.000 1.135 148 N CA 0.848 53.579 53.050 -0.532 0.000 0.733 148 N CB -1.526 36.480 38.487 -0.801 0.000 1.096 148 N HN 0.700 nan 8.380 nan 0.000 0.552 149 F N -2.791 117.000 119.950 -0.266 0.000 2.703 149 F HA 0.759 5.286 4.527 0.000 0.000 0.308 149 F C -2.487 173.099 175.800 -0.357 0.000 1.126 149 F CA -1.779 55.940 58.000 -0.469 0.000 0.959 149 F CB 0.101 38.656 39.000 -0.741 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 0.970 32.657 31.700 -0.023 0.000 1.006 151 L N 0.261 121.490 121.223 0.010 0.000 2.452 151 L HA 0.328 4.668 4.340 0.000 0.000 0.267 151 L C 1.631 178.513 176.870 0.020 0.000 1.188 151 L CA 0.777 55.636 54.840 0.030 0.000 0.821 151 L CB -0.315 41.751 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 0.000 0.000 0.257 152 G HA3 -0.254 3.706 3.960 0.000 0.000 0.257 152 G C 0.166 175.079 174.900 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 1.231 121.795 120.570 -0.010 0.000 2.395 153 I HA 0.268 4.438 4.170 0.000 0.000 0.289 153 I C 0.927 177.060 176.117 0.027 0.000 1.023 153 I CA -0.314 60.984 61.300 -0.004 0.000 1.350 153 I CB 1.491 39.412 38.000 -0.131 0.000 1.409 153 I HN -0.080 nan 8.210 nan 0.000 0.507 154 V N 9.304 129.309 119.914 0.150 0.000 2.406 154 V HA 0.249 4.369 4.120 0.000 0.000 0.272 154 V C -2.092 174.093 176.094 0.152 0.000 1.043 154 V CA -1.646 60.744 62.300 0.151 0.000 0.915 154 V CB 0.936 32.904 31.823 0.242 0.000 0.988 154 V HN 0.598 nan 8.190 nan 0.000 0.466 155 P HA 0.318 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 -0.094 63.027 63.100 0.035 0.000 0.778 155 P CB 1.521 33.161 31.700 -0.100 0.000 0.895 156 L N 2.079 123.408 121.223 0.177 0.000 2.519 156 L HA 0.347 4.687 4.340 0.000 0.000 0.194 156 L C 0.628 177.600 176.870 0.171 0.000 1.072 156 L CA 0.279 55.235 54.840 0.194 0.000 0.845 156 L CB -0.038 42.183 42.059 0.269 0.000 1.138 156 L HN 0.248 nan 8.230 nan 0.000 0.487 157 L N 0.539 121.897 121.223 0.224 0.000 2.431 157 L HA 0.645 4.985 4.340 0.000 0.000 0.266 157 L C -1.520 175.556 176.870 0.344 0.000 0.978 157 L CA -0.289 54.689 54.840 0.231 0.000 0.822 157 L CB 2.015 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 4.996 4.340 0.000 0.000 0.262 158 L C -1.579 175.602 176.870 0.519 0.000 1.006 158 L CA -1.011 54.084 54.840 0.425 0.000 0.818 158 L CB 2.262 44.447 42.059 0.209 0.000 1.354 158 L HN 0.566 nan 8.230 nan 0.000 0.415 159 L N 1.642 123.080 121.223 0.359 0.000 2.406 159 L HA 0.444 4.784 4.340 0.000 0.000 0.270 159 L C -0.751 175.951 176.870 -0.280 0.000 0.982 159 L CA -0.212 54.560 54.840 -0.113 0.000 0.843 159 L CB 1.313 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 0.000 0.000 0.263 160 D C 0.621 176.471 176.300 -0.750 0.000 1.258 160 D CA 0.055 53.005 54.000 -1.750 0.000 0.907 160 D CB 0.792 40.251 40.800 -2.236 0.000 1.107 160 D HN 0.519 nan 8.370 nan 0.000 0.495 161 M N 2.742 122.019 119.600 -0.538 0.000 2.428 161 M HA 0.097 4.577 4.480 0.000 0.000 0.239 161 M C -0.239 176.029 176.300 -0.054 0.000 1.121 161 M CA -0.362 54.850 55.300 -0.147 0.000 1.019 161 M CB -0.612 31.930 32.600 -0.097 0.000 1.485 161 M HN 0.329 nan 8.290 nan 0.000 0.484 162 W N 1.813 122.744 121.300 -0.615 0.000 2.137 162 W HA 0.073 4.733 4.660 0.000 0.000 0.344 162 W C 1.572 177.626 176.519 -0.775 0.000 1.286 162 W CA -0.032 56.911 57.345 -0.669 0.000 1.240 162 W CB 0.274 29.118 29.460 -1.027 0.000 1.141 162 W HN 0.275 nan 8.180 nan 0.000 0.579 163 E N 0.184 120.062 120.200 -0.536 0.000 2.160 163 E HA -0.289 4.061 4.350 0.000 0.000 0.195 163 E C 1.948 178.037 176.600 -0.852 0.000 0.991 163 E CA 1.711 57.586 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 0.628 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 4.668 4.556 0.000 0.000 0.286 164 H C 1.640 176.639 175.328 -0.548 0.000 1.037 164 H CA 0.711 56.500 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 0.661 123.134 122.820 -0.578 0.000 2.208 165 A HA 0.115 4.435 4.320 0.000 0.000 0.209 165 A C 1.081 178.395 177.584 -0.450 0.000 1.161 165 A CA 0.550 52.288 52.037 -0.497 0.000 0.782 165 A CB -0.533 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 -7.377 112.336 119.950 -0.394 0.000 3.146 166 F HA 0.285 4.812 4.527 0.000 0.000 0.395 166 F C 0.944 176.748 175.800 0.008 0.000 1.103 166 F CA -0.826 57.003 58.000 -0.285 0.000 0.950 166 F CB -0.361 38.161 39.000 -0.797 0.000 1.495 166 F HN -0.050 nan 8.300 nan 0.000 0.521 167 Y N 1.866 121.886 120.300 -0.466 0.000 2.165 167 Y HA -0.136 4.414 4.550 0.000 0.000 0.286 167 Y C 2.165 178.066 175.900 0.003 0.000 1.155 167 Y CA 2.449 60.443 58.100 -0.176 0.000 1.164 167 Y CB -0.219 38.074 38.460 -0.278 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 -0.283 4.057 4.340 0.000 0.000 0.210 168 L C 2.583 179.468 176.870 0.025 0.000 1.076 168 L CA 2.184 57.072 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 -1.249 118.579 119.800 0.046 0.000 2.324 169 Q HA -0.106 4.234 4.340 0.000 0.000 0.207 169 Q C 1.696 177.563 176.000 -0.221 0.000 0.928 169 Q CA 0.777 56.526 55.803 -0.089 0.000 0.890 169 Q CB 0.087 28.758 28.738 -0.112 0.000 1.001 169 Q HN 0.489 nan 8.270 nan 0.000 0.517 170 Y N 0.538 120.884 120.300 0.076 0.000 2.462 170 Y HA 0.262 4.812 4.550 0.000 0.000 0.261 170 Y C 0.675 176.532 175.900 -0.072 0.000 1.146 170 Y CA 0.057 58.192 58.100 0.058 0.000 1.283 170 Y CB 0.605 39.151 38.460 0.143 0.000 1.090 170 Y HN 0.063 nan 8.280 nan 0.000 0.526 171 K N 0.121 120.423 120.400 -0.164 0.000 1.844 171 K HA -0.336 3.984 4.320 0.000 0.000 0.160 171 K C 0.924 177.135 176.600 -0.647 0.000 1.448 171 K CA 1.751 57.600 56.287 -0.730 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 0.000 0.000 0.184 172 N C 0.380 175.947 175.510 0.095 0.000 1.106 172 N CA 0.961 54.057 53.050 0.077 0.000 0.892 172 N CB 0.229 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 3.005 122.957 119.914 0.063 0.000 2.588 173 V HA -0.048 4.072 4.120 0.000 0.000 0.329 173 V C 2.044 178.110 176.094 -0.046 0.000 1.688 173 V CA 0.085 62.417 62.300 0.053 0.000 1.686 173 V CB -1.100 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 -0.150 4.170 4.320 0.000 0.000 0.203 174 K C 1.540 177.951 176.600 -0.316 0.000 1.045 174 K CA 1.571 57.499 56.287 -0.598 0.000 0.935 174 K CB -0.320 31.756 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 0.000 0.000 0.250 175 V C 1.686 177.800 176.094 0.034 0.000 1.058 175 V CA 2.057 64.347 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 -0.469 119.923 120.400 -0.013 0.000 2.117 176 D HA -0.157 4.483 4.640 0.000 0.000 0.198 176 D C 1.861 178.021 176.300 -0.233 0.000 0.982 176 D CA 1.178 55.183 54.000 0.009 0.000 0.828 176 D CB -0.287 40.638 40.800 0.208 0.000 0.967 176 D HN 0.463 nan 8.370 nan 0.000 0.464 177 F N 1.746 121.220 119.950 -0.792 0.000 2.161 177 F HA -0.139 4.388 4.527 0.000 0.000 0.300 177 F C 2.054 177.637 175.800 -0.362 0.000 1.089 177 F CA 1.522 58.911 58.000 -1.018 0.000 1.282 177 F CB -0.216 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 -0.276 122.333 122.820 -0.353 0.000 2.067 178 A HA -0.123 4.197 4.320 0.000 0.000 0.219 178 A C 2.227 179.808 177.584 -0.004 0.000 1.158 178 A CA 1.508 53.407 52.037 -0.230 0.000 0.661 178 A CB -0.586 18.409 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 0.191 4.511 4.320 0.000 0.000 0.202 179 K C 2.240 178.936 176.600 0.159 0.000 1.050 179 K CA 0.720 57.108 56.287 0.169 0.000 0.966 179 K CB -0.146 32.415 32.500 0.102 0.000 0.759 179 K HN 0.366 nan 8.250 nan 0.000 0.454 180 A N 0.923 123.770 122.820 0.044 0.000 1.978 180 A HA -0.195 4.125 4.320 0.000 0.000 0.220 180 A C 1.905 179.486 177.584 -0.005 0.000 1.170 180 A CA 1.188 53.294 52.037 0.114 0.000 0.636 180 A CB -0.741 18.376 19.000 0.196 0.000 0.810 180 A HN 0.447 nan 8.150 nan 0.000 0.448 181 F N -0.459 119.273 119.950 -0.363 0.000 2.120 181 F HA -0.228 4.300 4.527 0.000 0.000 0.300 181 F C 1.813 177.376 175.800 -0.394 0.000 1.095 181 F CA 1.758 59.469 58.000 -0.481 0.000 1.249 181 F CB -0.618 37.957 39.000 -0.708 0.000 0.995 181 F HN 0.393 nan 8.300 nan 0.000 0.480 182 W N 0.949 122.113 121.300 -0.228 0.000 2.389 182 W HA -0.201 4.459 4.660 0.000 0.000 0.267 182 W C 1.923 178.282 176.519 -0.266 0.000 1.219 182 W CA 0.781 57.971 57.345 -0.259 0.000 1.189 182 W CB -0.656 28.809 29.460 0.007 0.000 1.129 182 W HN 0.046 nan 8.180 nan 0.000 0.581 183 N N -0.154 118.448 118.700 -0.163 0.000 2.416 183 N HA -0.074 4.666 4.740 0.000 0.000 0.177 183 N C 1.541 176.809 175.510 -0.404 0.000 1.036 183 N CA 1.581 54.450 53.050 -0.300 0.000 0.901 183 N CB -0.314 37.776 38.487 -0.661 0.000 0.976 183 N HN 0.240 nan 8.380 nan 0.000 0.444 184 V N -2.334 117.292 119.914 -0.479 0.000 3.483 184 V HA 0.303 4.423 4.120 0.000 0.000 0.301 184 V C 0.622 176.411 176.094 -0.508 0.000 1.389 184 V CA -0.381 61.653 62.300 -0.442 0.000 1.101 184 V CB -0.282 31.317 31.823 -0.373 0.000 0.971 184 V HN -0.259 nan 8.190 nan 0.000 0.434 185 V N 3.074 122.590 119.914 -0.663 0.000 2.655 185 V HA 0.159 4.280 4.120 0.000 0.000 0.300 185 V C 0.713 176.476 176.094 -0.550 0.000 1.044 185 V CA 0.445 62.266 62.300 -0.798 0.000 1.095 185 V CB 0.759 31.943 31.823 -1.065 0.000 0.952 185 V HN 0.684 nan 8.190 nan 0.000 0.485 186 N N 3.775 122.207 118.700 -0.447 0.000 2.949 186 N HA 0.148 4.888 4.740 0.000 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 2.155 123.443 121.300 -0.020 0.000 2.389 187 W HA -0.118 4.542 4.660 0.000 0.000 0.267 187 W C 1.988 178.506 176.519 -0.001 0.000 1.219 187 W CA 0.758 58.096 57.345 -0.011 0.000 1.189 187 W CB -0.088 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 -0.308 122.617 122.820 0.175 0.000 2.014 188 A HA -0.177 4.143 4.320 0.000 0.000 0.218 188 A C 1.574 179.219 177.584 0.101 0.000 1.163 188 A CA 1.891 54.002 52.037 0.123 0.000 0.652 188 A CB -0.667 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 -0.627 119.822 120.400 0.081 0.000 2.106 189 D HA -0.097 4.543 4.640 0.000 0.000 0.203 189 D C 1.837 178.189 176.300 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 0.534 120.500 119.914 0.086 0.000 2.252 190 V HA -0.312 3.808 4.120 0.000 0.000 0.249 190 V C 2.595 178.807 176.094 0.195 0.000 1.056 190 V CA 2.088 64.468 62.300 0.133 0.000 1.022 190 V CB -0.871 31.031 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 -0.256 4.084 4.340 0.000 0.000 0.206 191 Q C 2.581 178.683 176.000 0.170 0.000 0.987 191 Q CA 2.222 58.146 55.803 0.201 0.000 0.858 191 Q CB -0.331 28.503 28.738 0.159 0.000 0.905 191 Q HN 0.703 nan 8.270 nan 0.000 0.420 192 S N 0.318 116.090 115.700 0.120 0.000 2.356 192 S HA -0.193 4.277 4.470 0.000 0.000 0.223 192 S C 1.799 176.435 174.600 0.060 0.000 1.032 192 S CA 1.240 59.485 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 0.000 0.000 0.235 193 R C 2.325 178.662 176.300 0.061 0.000 1.127 193 R CA 1.668 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 0.640 nan 8.270 nan 0.000 0.440 194 Y N 1.638 121.927 120.300 -0.019 0.000 2.242 194 Y HA -0.099 4.451 4.550 0.000 0.000 0.291 194 Y C 2.319 178.109 175.900 -0.184 0.000 1.137 194 Y CA 0.860 58.901 58.100 -0.097 0.000 1.181 194 Y CB -0.390 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 0.593 123.280 122.820 -0.221 0.000 1.902 195 A HA -0.100 4.220 4.320 0.000 0.000 0.217 195 A C 2.431 179.848 177.584 -0.277 0.000 1.181 195 A CA 2.023 53.891 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 0.595 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 0.296 4.616 4.320 0.000 0.000 0.216 196 A C 2.447 179.925 177.584 -0.176 0.000 1.176 196 A CA 1.702 53.659 52.037 -0.133 0.000 0.628 196 A CB -0.826 18.137 19.000 -0.061 0.000 0.816 196 A HN 0.970 nan 8.150 nan 0.000 0.444 197 A N -0.083 122.589 122.820 -0.247 0.000 1.930 197 A HA -0.048 4.272 4.320 0.000 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 17.615 19.000 -0.279 0.000 0.815 197 A HN 0.688 nan 8.150 nan 0.000 0.443 198 T N -2.389 111.693 114.554 -0.788 0.000 3.194 198 T HA 0.237 4.587 4.350 0.000 0.000 0.251 198 T C 0.829 175.317 174.700 -0.353 0.000 1.132 198 T CA 0.584 62.233 62.100 -0.752 0.000 1.028 198 T CB -0.183 68.046 68.868 -1.066 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 4.470 4.470 0.000 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