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_C 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 -0.620 119.501 120.200 -0.133 0.000 2.455 3 E HA 0.196 4.537 4.350 -0.015 0.000 0.259 3 E C -1.003 175.497 176.600 -0.166 0.000 1.245 3 E CA 0.612 56.930 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 4.777 4.550 -0.014 0.000 0.324 4 Y C 0.630 176.523 175.900 -0.012 0.000 1.190 4 Y CA -0.311 57.825 58.100 0.060 0.000 1.215 4 Y CB 1.655 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 0.603 115.273 114.554 0.193 0.000 2.909 5 T HA 0.387 4.728 4.350 -0.015 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 0.053 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 4.770 125.938 121.223 -0.092 0.000 2.456 6 L HA 0.387 4.718 4.340 -0.015 0.000 0.277 6 L C -1.798 175.019 176.870 -0.089 0.000 1.124 6 L CA -1.436 53.279 54.840 -0.208 0.000 0.880 6 L CB -0.370 41.523 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 -1.052 176.267 177.300 0.033 0.000 1.250 7 P CA -0.378 62.752 63.100 0.050 0.000 0.793 7 P CB 0.787 32.571 31.700 0.140 0.000 1.011 8 D N 0.185 120.557 120.400 -0.046 0.000 2.175 8 D HA 0.330 4.961 4.640 -0.015 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 41.966 40.800 -0.146 0.000 1.180 8 D HN 0.234 nan 8.370 nan 0.000 0.438 9 L N 1.324 122.169 121.223 -0.629 0.000 2.436 9 L HA 0.112 4.443 4.340 -0.015 0.000 0.265 9 L C 1.010 177.447 176.870 -0.720 0.000 1.168 9 L CA -0.334 53.972 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 1.195 121.086 120.400 -0.849 0.000 2.325 10 D HA 0.087 4.718 4.640 -0.015 0.000 0.234 10 D C -0.275 175.858 176.300 -0.278 0.000 1.122 10 D CA 0.425 54.164 54.000 -0.434 0.000 0.850 10 D CB 0.150 40.836 40.800 -0.190 0.000 0.921 10 D HN 0.361 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 0.371 5.022 4.660 -0.016 0.000 0.368 11 W C -0.875 175.531 176.519 -0.188 0.000 1.213 11 W CA -0.880 56.398 57.345 -0.111 0.000 1.173 11 W CB 0.006 29.436 29.460 -0.051 0.000 1.487 11 W HN -0.349 nan 8.180 nan 0.000 0.585 12 D N -0.372 120.176 120.400 0.246 0.000 2.264 12 D HA 0.218 4.849 4.640 -0.015 0.000 0.249 12 D C 0.883 177.323 176.300 0.234 0.000 1.070 12 D CA -0.185 53.843 54.000 0.046 0.000 0.912 12 D CB 0.927 41.758 40.800 0.051 0.000 1.193 12 D HN 0.201 nan 8.370 nan 0.000 0.427 13 Y N 1.601 122.001 120.300 0.167 0.000 2.139 13 Y HA -0.108 4.433 4.550 -0.014 0.000 0.282 13 Y C 2.426 178.452 175.900 0.211 0.000 1.179 13 Y CA 1.631 59.856 58.100 0.208 0.000 1.161 13 Y CB -0.908 37.626 38.460 0.124 0.000 0.970 13 Y HN 0.588 nan 8.280 nan 0.000 0.511 14 G N -1.109 107.867 108.800 0.294 0.000 2.572 14 G HA2 -0.010 3.941 3.960 -0.015 0.000 0.216 14 G HA3 -0.010 3.941 3.960 -0.015 0.000 0.216 14 G C 1.877 176.849 174.900 0.120 0.000 1.133 14 G CA 0.566 45.779 45.100 0.189 0.000 0.791 14 G HN 0.475 nan 8.290 nan 0.000 0.538 15 A N 0.540 123.421 122.820 0.101 0.000 2.148 15 A HA -0.001 4.310 4.320 -0.015 0.000 0.222 15 A C 2.091 179.621 177.584 -0.090 0.000 1.161 15 A CA 1.059 53.094 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 -0.300 120.886 121.223 -0.063 0.000 2.607 16 L HA 0.111 4.442 4.340 -0.015 0.000 0.228 16 L C 0.226 177.156 176.870 0.100 0.000 1.123 16 L CA -0.401 54.416 54.840 -0.037 0.000 0.890 16 L CB -0.136 41.866 42.059 -0.095 0.000 1.103 16 L HN 0.331 nan 8.230 nan 0.000 0.468 17 E N 1.667 121.913 120.200 0.077 0.000 2.398 17 E HA 0.012 4.353 4.350 -0.015 0.000 0.263 17 E C -1.507 175.084 176.600 -0.015 0.000 1.046 17 E CA -1.233 55.197 56.400 0.049 0.000 0.908 17 E CB 0.474 30.199 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 -0.133 0.000 1.190 18 P CA 0.840 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 0.223 119.370 119.070 0.129 0.000 2.353 19 H HA 0.016 4.563 4.556 -0.015 0.000 0.298 19 H C 0.763 176.289 175.328 0.331 0.000 1.103 19 H CA 0.947 57.118 56.048 0.205 0.000 1.293 19 H CB -0.416 29.412 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 4.248 4.170 -0.015 0.000 0.284 20 I C -0.272 176.025 176.117 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 40.157 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 0.070 4.532 4.470 -0.015 0.000 0.287 21 S C 1.419 176.149 174.600 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 64.655 63.200 0.134 0.000 0.844 21 S HN 0.843 nan 8.310 nan 0.000 0.512 22 G N 1.475 110.383 108.800 0.181 0.000 2.408 22 G HA2 -0.193 3.758 3.960 -0.015 0.000 0.217 22 G HA3 -0.193 3.758 3.960 -0.015 0.000 0.217 22 G C 1.301 176.294 174.900 0.155 0.000 1.150 22 G CA 0.815 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 -0.117 4.214 4.340 -0.015 0.000 0.206 23 Q C 2.536 178.595 176.000 0.100 0.000 0.985 23 Q CA 1.138 56.991 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 3.845 4.170 -0.015 0.000 0.236 24 I C 1.937 178.246 176.117 0.319 0.000 1.064 24 I CA 1.034 62.471 61.300 0.229 0.000 1.324 24 I CB -0.404 37.761 38.000 0.275 0.000 1.044 24 I HN 0.218 nan 8.210 nan 0.000 0.399 25 N N 0.561 119.493 118.700 0.386 0.000 2.184 25 N HA -0.272 4.459 4.740 -0.015 0.000 0.190 25 N C 1.690 177.197 175.510 -0.004 0.000 1.011 25 N CA 1.444 54.778 53.050 0.473 0.000 0.867 25 N CB -0.355 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 4.272 4.350 -0.015 0.000 0.190 26 E C 1.928 178.386 176.600 -0.237 0.000 0.984 26 E CA 0.604 56.539 56.400 -0.776 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 -0.026 121.187 121.223 -0.016 0.000 2.141 27 L HA -0.127 4.204 4.340 -0.015 0.000 0.209 27 L C 2.638 179.627 176.870 0.199 0.000 1.094 27 L CA 1.139 56.004 54.840 0.042 0.000 0.763 27 L CB -0.541 41.556 42.059 0.063 0.000 0.908 27 L HN 0.321 nan 8.230 nan 0.000 0.437 28 H N -1.137 118.096 119.070 0.272 0.000 2.321 28 H HA -0.231 4.316 4.556 -0.015 0.000 0.300 28 H C 2.392 178.052 175.328 0.553 0.000 1.087 28 H CA 1.807 58.140 56.048 0.476 0.000 1.319 28 H CB 0.219 30.387 29.762 0.678 0.000 1.379 28 H HN 0.373 nan 8.280 nan 0.000 0.501 29 H N -0.134 119.196 119.070 0.434 0.000 2.294 29 H HA -0.094 4.453 4.556 -0.015 0.000 0.306 29 H C 2.517 177.904 175.328 0.099 0.000 1.065 29 H CA 1.682 57.874 56.048 0.240 0.000 1.343 29 H CB -0.051 29.584 29.762 -0.211 0.000 1.396 29 H HN 0.423 nan 8.280 nan 0.000 0.506 30 S N -0.080 115.631 115.700 0.017 0.000 2.447 30 S HA -0.022 4.439 4.470 -0.015 0.000 0.233 30 S C 1.671 176.208 174.600 -0.105 0.000 1.006 30 S CA 0.628 58.794 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 0.032 120.360 120.400 -0.119 0.000 2.354 31 K HA 0.242 4.553 4.320 -0.015 0.000 0.210 31 K C 2.042 178.461 176.600 -0.302 0.000 1.184 31 K CA 0.549 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 0.859 119.852 119.070 -0.127 0.000 2.256 32 H HA -0.115 4.431 4.556 -0.016 0.000 0.299 32 H C 2.204 177.354 175.328 -0.296 0.000 1.071 32 H CA 1.836 57.722 56.048 -0.270 0.000 1.280 32 H CB -0.493 29.099 29.762 -0.284 0.000 1.370 32 H HN 0.418 nan 8.280 nan 0.000 0.490 33 H N 0.373 119.380 119.070 -0.105 0.000 2.387 33 H HA -0.063 4.484 4.556 -0.015 0.000 0.299 33 H C 2.247 177.506 175.328 -0.115 0.000 1.090 33 H CA 0.902 56.905 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 -0.335 122.455 122.820 -0.050 0.000 1.940 34 A HA -0.190 4.121 4.320 -0.015 0.000 0.219 34 A C 2.420 179.930 177.584 -0.123 0.000 1.176 34 A CA 2.034 53.990 52.037 -0.136 0.000 0.631 34 A CB -0.941 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 -1.300 113.142 114.554 -0.187 0.000 2.788 35 T HA -0.121 4.220 4.350 -0.015 0.000 0.268 35 T C 1.676 176.240 174.700 -0.227 0.000 1.044 35 T CA 1.695 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 0.793 121.036 120.300 -0.095 0.000 2.220 36 Y HA -0.019 4.521 4.550 -0.017 0.000 0.291 36 Y C 2.546 178.351 175.900 -0.158 0.000 1.129 36 Y CA -0.126 57.887 58.100 -0.145 0.000 1.161 36 Y CB -0.993 37.340 38.460 -0.211 0.000 0.997 36 Y HN -0.007 nan 8.280 nan 0.000 0.522 37 V N 0.459 120.356 119.914 -0.028 0.000 2.343 37 V HA -0.315 3.796 4.120 -0.015 0.000 0.247 37 V C 2.365 178.408 176.094 -0.085 0.000 1.051 37 V CA 2.271 64.441 62.300 -0.216 0.000 1.036 37 V CB -0.600 31.055 31.823 -0.280 0.000 0.654 37 V HN 0.313 nan 8.190 nan 0.000 0.451 38 K N 1.180 121.547 120.400 -0.056 0.000 2.057 38 K HA -0.064 4.247 4.320 -0.015 0.000 0.206 38 K C 2.054 178.662 176.600 0.014 0.000 1.050 38 K CA 1.942 58.217 56.287 -0.020 0.000 0.935 38 K CB -0.981 31.499 32.500 -0.034 0.000 0.715 38 K HN 0.340 nan 8.250 nan 0.000 0.439 39 G N 0.027 108.835 108.800 0.015 0.000 2.422 39 G HA2 -0.228 3.723 3.960 -0.015 0.000 0.218 39 G HA3 -0.228 3.723 3.960 -0.015 0.000 0.218 39 G C 1.641 176.582 174.900 0.068 0.000 1.146 39 G CA 0.887 46.021 45.100 0.057 0.000 0.769 39 G HN 0.469 nan 8.290 nan 0.000 0.547 40 A N 1.213 124.050 122.820 0.029 0.000 1.898 40 A HA -0.066 4.245 4.320 -0.015 0.000 0.216 40 A C 2.307 179.984 177.584 0.155 0.000 1.181 40 A CA 1.788 53.830 52.037 0.009 0.000 0.620 40 A CB -0.398 18.456 19.000 -0.243 0.000 0.819 40 A HN 0.337 nan 8.150 nan 0.000 0.442 41 N N 0.557 119.362 118.700 0.176 0.000 2.106 41 N HA -0.126 4.605 4.740 -0.015 0.000 0.188 41 N C 1.155 176.738 175.510 0.121 0.000 1.029 41 N CA 1.546 54.710 53.050 0.192 0.000 0.848 41 N CB -0.513 38.054 38.487 0.134 0.000 1.007 41 N HN 0.405 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 -0.084 4.547 4.640 -0.015 0.000 0.196 42 D C 1.829 178.181 176.300 0.085 0.000 0.992 42 D CA 1.159 55.203 54.000 0.073 0.000 0.833 42 D CB -0.344 40.493 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 4.152 4.320 -0.015 0.000 0.218 43 A C 2.549 180.199 177.584 0.109 0.000 1.181 43 A CA 1.387 53.488 52.037 0.106 0.000 0.627 43 A CB -0.810 18.259 19.000 0.115 0.000 0.818 43 A HN 0.157 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 -0.260 3.851 4.120 -0.015 0.000 0.247 44 V C 3.046 179.194 176.094 0.089 0.000 1.051 44 V CA 2.010 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 -0.762 122.105 122.820 0.079 0.000 1.898 45 A HA -0.178 4.133 4.320 -0.015 0.000 0.216 45 A C 2.281 179.899 177.584 0.057 0.000 1.181 45 A CA 1.467 53.539 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 -0.272 120.166 120.400 0.064 0.000 2.152 46 K HA -0.096 4.215 4.320 -0.015 0.000 0.206 46 K C 1.830 178.473 176.600 0.071 0.000 1.048 46 K CA 1.124 57.448 56.287 0.061 0.000 0.933 46 K CB -0.569 31.970 32.500 0.066 0.000 0.721 46 K HN 0.557 nan 8.250 nan 0.000 0.447 47 L N 0.323 121.598 121.223 0.086 0.000 2.056 47 L HA -0.177 4.154 4.340 -0.015 0.000 0.207 47 L C 2.414 179.341 176.870 0.095 0.000 1.078 47 L CA 1.218 56.124 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 0.173 nan 8.230 nan 0.000 0.433 48 E N -0.023 120.217 120.200 0.068 0.000 2.031 48 E HA -0.298 4.043 4.350 -0.015 0.000 0.193 48 E C 2.120 178.738 176.600 0.030 0.000 0.994 48 E CA 1.570 57.998 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 0.385 nan 8.360 nan 0.000 0.447 49 E N -0.100 120.116 120.200 0.027 0.000 2.118 49 E HA -0.244 4.097 4.350 -0.015 0.000 0.195 49 E C 1.867 178.459 176.600 -0.012 0.000 0.992 49 E CA 1.093 57.499 56.400 0.009 0.000 0.804 49 E CB -0.110 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 1.109 123.928 122.820 -0.003 0.000 1.930 50 A HA -0.099 4.212 4.320 -0.015 0.000 0.217 50 A C 2.195 179.658 177.584 -0.201 0.000 1.175 50 A CA 1.114 53.107 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 4.295 4.340 -0.015 0.000 0.231 51 R C 2.473 178.741 176.300 -0.054 0.000 1.119 51 R CA 1.103 57.181 56.100 -0.038 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 1.562 124.361 122.820 -0.036 0.000 1.873 52 A HA -0.142 4.169 4.320 -0.015 0.000 0.215 52 A C 1.713 179.269 177.584 -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 -0.108 120.254 120.400 -0.063 0.000 2.504 53 K HA -0.009 4.302 4.320 -0.015 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 32.335 32.500 -0.056 0.000 0.788 53 K HN 0.624 nan 8.250 nan 0.000 0.488 54 E N 1.513 121.631 120.200 -0.137 0.000 2.271 54 E HA -0.193 4.148 4.350 -0.015 0.000 0.223 54 E C -0.742 175.754 176.600 -0.173 0.000 1.223 54 E CA 0.545 56.854 56.400 -0.153 0.000 0.704 54 E CB -1.151 28.509 29.700 -0.067 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 4.765 4.640 -0.015 0.000 0.258 55 D C -0.492 175.677 176.300 -0.218 0.000 1.259 55 D CA -0.532 53.361 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 1.672 120.750 119.070 0.013 0.000 2.640 56 H HA 0.149 4.695 4.556 -0.016 0.000 0.312 56 H C 1.501 176.837 175.328 0.014 0.000 1.110 56 H CA 0.284 56.341 56.048 0.015 0.000 1.098 56 H CB 0.185 29.956 29.762 0.015 0.000 1.485 56 H HN 0.399 nan 8.280 nan 0.000 0.526 57 S N -0.412 115.342 115.700 0.089 0.000 2.402 57 S HA -0.058 4.403 4.470 -0.015 0.000 0.229 57 S C 1.829 176.468 174.600 0.066 0.000 1.021 57 S CA 0.637 58.876 58.200 0.065 0.000 0.974 57 S CB 0.141 63.363 63.200 0.036 0.000 0.800 57 S HN 0.346 nan 8.310 nan 0.000 0.484 58 A N 0.388 123.254 122.820 0.076 0.000 2.684 58 A HA 0.562 4.873 4.320 -0.015 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 -0.691 18.342 19.000 0.055 0.000 1.093 58 A HN 0.403 nan 8.150 nan 0.000 0.543 59 I N -0.543 120.080 120.570 0.089 0.000 2.151 59 I HA -0.285 3.876 4.170 -0.015 0.000 0.243 59 I C 2.110 178.247 176.117 0.033 0.000 1.080 59 I CA 1.718 63.053 61.300 0.058 0.000 1.339 59 I CB -0.082 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 4.111 4.340 -0.015 0.000 0.210 60 L C 2.300 179.189 176.870 0.031 0.000 1.076 60 L CA 1.857 56.710 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 0.435 nan 8.230 nan 0.000 0.432 61 L N -0.776 120.470 121.223 0.039 0.000 2.095 61 L HA -0.125 4.206 4.340 -0.015 0.000 0.204 61 L C 1.941 178.849 176.870 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 -0.766 117.973 118.700 0.066 0.000 2.188 62 N HA -0.160 4.571 4.740 -0.015 0.000 0.184 62 N C 1.488 177.044 175.510 0.077 0.000 1.018 62 N CA 1.107 54.203 53.050 0.078 0.000 0.858 62 N CB 0.021 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 0.955 121.190 120.200 0.059 0.000 2.208 63 E HA -0.149 4.192 4.350 -0.015 0.000 0.193 63 E C 1.727 178.369 176.600 0.071 0.000 0.988 63 E CA 0.783 57.215 56.400 0.053 0.000 0.828 63 E CB 0.050 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 0.762 121.206 120.400 0.073 0.000 2.228 64 K HA -0.021 4.290 4.320 -0.015 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 0.171 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 0.823 119.612 118.700 0.149 0.000 2.216 65 N HA -0.113 4.618 4.740 -0.015 0.000 0.183 65 N C 1.594 177.226 175.510 0.203 0.000 1.017 65 N CA 0.874 54.046 53.050 0.204 0.000 0.861 65 N CB -0.158 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 0.916 122.226 121.223 0.145 0.000 2.017 66 L HA -0.004 4.327 4.340 -0.015 0.000 0.208 66 L C 2.004 178.938 176.870 0.107 0.000 1.073 66 L CA 1.706 56.615 54.840 0.115 0.000 0.745 66 L CB -0.809 41.309 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 -0.200 4.111 4.320 -0.015 0.000 0.215 67 A C 2.224 179.922 177.584 0.189 0.000 1.186 67 A CA 1.662 53.776 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 1.782 121.796 119.950 0.106 0.000 2.051 68 F HA -0.168 4.356 4.527 -0.007 0.000 0.296 68 F C 2.108 178.011 175.800 0.172 0.000 1.122 68 F CA 2.046 60.151 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 0.562 119.282 118.700 0.032 0.000 2.188 69 N HA -0.143 4.588 4.740 -0.015 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 -0.570 37.970 38.487 0.087 0.000 0.989 69 N HN 0.310 nan 8.380 nan 0.000 0.426 70 L N 1.475 122.626 121.223 -0.120 0.000 2.141 70 L HA 0.073 4.404 4.340 -0.015 0.000 0.209 70 L C 2.122 178.849 176.870 -0.239 0.000 1.094 70 L CA 1.094 55.808 54.840 -0.210 0.000 0.763 70 L CB -0.798 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 -0.745 121.940 122.820 -0.226 0.000 1.968 71 A HA 0.055 4.367 4.320 -0.015 0.000 0.217 71 A C 2.294 179.488 177.584 -0.650 0.000 1.169 71 A CA 1.177 53.039 52.037 -0.292 0.000 0.638 71 A CB -1.279 17.678 19.000 -0.072 0.000 0.812 71 A HN 0.484 nan 8.150 nan 0.000 0.446 72 G N -1.395 106.829 108.800 -0.961 0.000 2.403 72 G HA2 -0.210 3.741 3.960 -0.015 0.000 0.216 72 G HA3 -0.210 3.741 3.960 -0.015 0.000 0.216 72 G C 1.530 175.902 174.900 -0.880 0.000 1.154 72 G CA 1.259 45.302 45.100 -1.762 0.000 0.784 72 G HN 0.656 nan 8.290 nan 0.000 0.538 73 H N 0.805 119.499 119.070 -0.626 0.000 2.293 73 H HA -0.025 4.521 4.556 -0.015 0.000 0.300 73 H C 2.584 177.760 175.328 -0.254 0.000 1.082 73 H CA 1.520 57.386 56.048 -0.302 0.000 1.308 73 H CB -0.540 29.106 29.762 -0.194 0.000 1.375 73 H HN 0.078 nan 8.280 nan 0.000 0.495 74 V N 1.348 121.013 119.914 -0.414 0.000 2.392 74 V HA -0.295 3.816 4.120 -0.015 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 -0.154 118.192 118.700 -0.590 0.000 2.080 75 N HA -0.140 4.591 4.740 -0.015 0.000 0.189 75 N C 1.778 176.919 175.510 -0.616 0.000 1.036 75 N CA 1.674 54.221 53.050 -0.838 0.000 0.846 75 N CB -0.567 37.063 38.487 -1.427 0.000 1.015 75 N HN 0.605 nan 8.380 nan 0.000 0.423 76 H N -0.035 118.733 119.070 -0.503 0.000 2.423 76 H HA 0.062 4.609 4.556 -0.016 0.000 0.297 76 H C 1.887 177.151 175.328 -0.106 0.000 1.075 76 H CA 1.415 57.210 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 0.461 115.109 114.554 0.156 0.000 2.665 77 T HA -0.140 4.201 4.350 -0.015 0.000 0.268 77 T C 2.038 176.859 174.700 0.200 0.000 1.035 77 T CA 1.458 63.748 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 0.301 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 4.097 4.170 -0.015 0.000 0.256 78 I C 2.403 178.605 176.117 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 1.737 122.960 121.300 -0.128 0.000 2.381 79 W HA -0.214 4.439 4.660 -0.012 0.000 0.301 79 W C 1.907 178.461 176.519 0.058 0.000 1.205 79 W CA 1.182 58.478 57.345 -0.082 0.000 1.285 79 W CB -0.645 28.671 29.460 -0.241 0.000 1.133 79 W HN 0.153 nan 8.180 nan 0.000 0.521 80 W N 1.278 122.729 121.300 0.252 0.000 2.350 80 W HA -0.171 4.480 4.660 -0.015 0.000 0.289 80 W C 2.448 179.021 176.519 0.090 0.000 1.215 80 W CA 0.986 58.387 57.345 0.093 0.000 1.236 80 W CB -0.516 28.985 29.460 0.069 0.000 1.130 80 W HN -0.266 nan 8.180 nan 0.000 0.541 81 K N 0.190 120.757 120.400 0.280 0.000 2.167 81 K HA -0.028 4.283 4.320 -0.015 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 4.725 4.740 -0.015 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 38.648 38.487 0.068 0.000 0.968 82 N HN 0.030 nan 8.380 nan 0.000 0.448 83 L N -0.323 120.896 121.223 -0.007 0.000 2.331 83 L HA 0.507 4.838 4.340 -0.015 0.000 0.275 83 L C -0.143 176.735 176.870 0.014 0.000 1.022 83 L CA -0.601 54.185 54.840 -0.089 0.000 0.812 83 L CB 1.940 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 1.085 116.630 115.700 -0.258 0.000 2.560 84 S HA 0.375 4.836 4.470 -0.015 0.000 0.283 84 S C -2.422 171.966 174.600 -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 -0.062 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 0.938 63.878 63.100 -0.266 0.000 0.790 85 P CB 0.014 31.575 31.700 -0.232 0.000 0.780 86 N N -0.724 117.914 118.700 -0.102 0.000 2.251 86 N HA 0.123 4.854 4.740 -0.015 0.000 0.217 86 N C 1.015 176.502 175.510 -0.039 0.000 1.124 86 N CA 0.168 53.189 53.050 -0.049 0.000 0.843 86 N CB 0.470 38.947 38.487 -0.016 0.000 1.024 86 N HN 0.110 nan 8.380 nan 0.000 0.501 87 G N -0.882 107.872 108.800 -0.077 0.000 2.574 87 G HA2 0.614 4.565 3.960 -0.015 0.000 0.248 87 G HA3 0.614 4.565 3.960 -0.015 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 4.299 3.960 -0.015 0.000 0.304 88 G HA3 0.348 4.299 3.960 -0.015 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 -1.408 119.051 120.400 0.097 0.000 3.781 89 D HA -0.077 4.554 4.640 -0.015 0.000 0.210 89 D C 0.409 176.575 176.300 -0.223 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 0.171 120.251 120.400 -0.533 0.000 2.395 90 K HA 0.647 4.958 4.320 -0.015 0.000 0.245 90 K C -2.648 173.172 176.600 -1.299 0.000 1.017 90 K CA -1.632 53.955 56.287 -1.167 0.000 0.852 90 K CB 1.569 33.399 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 -0.565 176.377 177.300 -0.596 0.000 1.240 91 P CA -0.131 62.296 63.100 -1.121 0.000 0.791 91 P CB 0.563 31.646 31.700 -1.029 0.000 0.978 92 T N -0.785 113.571 114.554 -0.330 0.000 2.903 92 T HA 0.590 4.931 4.350 -0.015 0.000 0.299 92 T C 0.056 174.676 174.700 -0.134 0.000 1.093 92 T CA 0.610 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 2.331 111.064 108.800 -0.111 0.000 2.547 93 G HA2 -0.242 3.709 3.960 -0.015 0.000 0.271 93 G HA3 -0.242 3.709 3.960 -0.015 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 -0.553 119.643 120.200 -0.007 0.000 2.086 94 E HA -0.182 4.159 4.350 -0.015 0.000 0.200 94 E C 2.692 179.291 176.600 -0.002 0.000 1.012 94 E CA 1.861 58.285 56.400 0.041 0.000 0.812 94 E CB -0.292 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 -0.120 4.211 4.340 -0.015 0.000 0.208 95 L C 2.218 178.930 176.870 -0.264 0.000 1.077 95 L CA 2.236 56.917 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 -0.713 121.978 122.820 -0.215 0.000 1.898 96 A HA -0.054 4.257 4.320 -0.015 0.000 0.216 96 A C 2.417 179.916 177.584 -0.143 0.000 1.181 96 A CA 1.682 53.581 52.037 -0.230 0.000 0.620 96 A CB -1.086 17.752 19.000 -0.270 0.000 0.819 96 A HN 0.549 nan 8.150 nan 0.000 0.442 97 A N -0.251 122.507 122.820 -0.104 0.000 1.969 97 A HA 0.237 4.548 4.320 -0.015 0.000 0.218 97 A C 2.438 179.996 177.584 -0.043 0.000 1.169 97 A CA 1.806 53.809 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 0.283 123.054 122.820 -0.082 0.000 1.845 98 A HA -0.107 4.204 4.320 -0.015 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 18.147 19.000 -0.267 0.000 0.832 98 A HN 0.458 nan 8.150 nan 0.000 0.443 99 I N -0.232 120.290 120.570 -0.081 0.000 2.194 99 I HA -0.346 3.815 4.170 -0.015 0.000 0.246 99 I C 2.890 179.093 176.117 0.143 0.000 1.093 99 I CA 1.283 62.609 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 -0.457 122.397 122.820 0.057 0.000 2.014 100 A HA -0.242 4.069 4.320 -0.015 0.000 0.218 100 A C 2.132 179.749 177.584 0.056 0.000 1.163 100 A CA 1.699 53.782 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 -0.101 120.312 120.400 0.023 0.000 2.234 101 D HA 0.049 4.680 4.640 -0.015 0.000 0.205 101 D C 1.779 178.057 176.300 -0.036 0.000 0.962 101 D CA 1.115 55.117 54.000 0.003 0.000 0.855 101 D CB 0.083 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 -0.654 122.112 122.820 -0.091 0.000 2.044 102 A HA 0.116 4.427 4.320 -0.015 0.000 0.213 102 A C 0.994 178.259 177.584 -0.532 0.000 1.169 102 A CA 0.183 52.026 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 -1.123 118.874 119.950 0.079 0.000 2.735 103 F HA 0.417 4.935 4.527 -0.015 0.000 0.308 103 F C 1.725 177.567 175.800 0.070 0.000 1.112 103 F CA 0.194 58.256 58.000 0.104 0.000 1.235 103 F CB 0.600 39.723 39.000 0.205 0.000 1.027 103 F HN 0.321 nan 8.300 nan 0.000 0.528 104 G N 0.820 109.707 108.800 0.145 0.000 2.609 104 G HA2 -0.294 3.657 3.960 -0.015 0.000 0.235 104 G HA3 -0.294 3.657 3.960 -0.015 0.000 0.235 104 G C 0.365 175.325 174.900 0.099 0.000 1.177 104 G CA 0.461 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 5.029 4.470 -0.015 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 0.811 64.055 63.200 0.073 0.000 1.104 105 S HN 1.375 nan 8.310 nan 0.000 0.458 106 F N 1.739 121.677 119.950 -0.019 0.000 2.202 106 F HA -0.011 4.507 4.527 -0.015 0.000 0.301 106 F C 1.703 177.505 175.800 0.002 0.000 1.082 106 F CA 1.996 59.968 58.000 -0.046 0.000 1.313 106 F CB -0.163 38.727 39.000 -0.182 0.000 1.024 106 F HN 0.743 nan 8.300 nan 0.000 0.495 107 D N 0.324 120.713 120.400 -0.018 0.000 2.144 107 D HA -0.133 4.498 4.640 -0.015 0.000 0.200 107 D C 2.096 178.295 176.300 -0.169 0.000 0.978 107 D CA 1.096 55.007 54.000 -0.149 0.000 0.833 107 D CB -0.055 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 -0.252 120.120 120.400 -0.048 0.000 2.155 108 K HA -0.081 4.230 4.320 -0.015 0.000 0.203 108 K C 1.994 178.579 176.600 -0.024 0.000 1.052 108 K CA 0.321 56.604 56.287 -0.007 0.000 0.948 108 K CB -0.124 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 2.074 121.896 119.950 -0.214 0.000 2.102 109 F HA -0.152 4.367 4.527 -0.015 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 -0.228 38.439 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 -0.066 4.265 4.340 -0.015 0.000 0.232 110 R C 2.142 178.193 176.300 -0.414 0.000 1.117 110 R CA 1.210 56.780 56.100 -0.884 0.000 0.981 110 R CB -0.550 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 0.219 122.877 122.820 -0.270 0.000 1.930 111 A HA -0.144 4.167 4.320 -0.015 0.000 0.215 111 A C 2.051 179.621 177.584 -0.023 0.000 1.176 111 A CA 1.082 53.063 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 4.152 4.340 -0.015 0.000 0.200 112 Q C 1.881 177.846 176.000 -0.059 0.000 0.978 112 Q CA 1.753 57.518 55.803 -0.064 0.000 0.833 112 Q CB -0.299 28.407 28.738 -0.053 0.000 0.895 112 Q HN 0.596 nan 8.270 nan 0.000 0.427 113 F N 0.931 120.686 119.950 -0.324 0.000 2.120 113 F HA -0.294 4.224 4.527 -0.014 0.000 0.300 113 F C 2.410 178.196 175.800 -0.023 0.000 1.095 113 F CA 2.144 60.008 58.000 -0.226 0.000 1.249 113 F CB -0.284 38.472 39.000 -0.407 0.000 0.995 113 F HN 0.329 nan 8.300 nan 0.000 0.480 114 H N -0.326 118.849 119.070 0.174 0.000 2.353 114 H HA -0.120 4.428 4.556 -0.014 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 -0.088 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 1.259 124.048 122.820 -0.051 0.000 1.877 115 A HA -0.102 4.209 4.320 -0.015 0.000 0.216 115 A C 2.688 180.183 177.584 -0.149 0.000 1.186 115 A CA 1.723 53.691 52.037 -0.116 0.000 0.620 115 A CB -1.094 17.884 19.000 -0.036 0.000 0.822 115 A HN 0.564 nan 8.150 nan 0.000 0.443 116 A N -0.397 122.333 122.820 -0.149 0.000 1.933 116 A HA 0.160 4.471 4.320 -0.015 0.000 0.218 116 A C 2.417 179.887 177.584 -0.190 0.000 1.175 116 A CA 2.124 54.066 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 1.045 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 4.360 4.320 -0.015 0.000 0.215 117 A C 2.235 179.695 177.584 -0.206 0.000 1.170 117 A CA 1.904 53.797 52.037 -0.240 0.000 0.656 117 A CB -0.952 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 -2.724 111.671 114.554 -0.265 0.000 3.113 118 T HA -0.008 4.333 4.350 -0.015 0.000 0.256 118 T C 1.246 175.848 174.700 -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 -0.620 113.857 114.554 -0.129 0.000 3.134 119 T HA 0.400 4.741 4.350 -0.015 0.000 0.260 119 T C 0.434 175.089 174.700 -0.075 0.000 1.027 119 T CA -0.481 61.565 62.100 -0.090 0.000 0.913 119 T CB -0.438 68.389 68.868 -0.069 0.000 1.046 119 T HN 0.171 nan 8.240 nan 0.000 0.553 120 V N 2.423 122.293 119.914 -0.073 0.000 2.788 120 V HA 0.052 4.163 4.120 -0.015 0.000 0.307 120 V C 0.510 176.523 176.094 -0.135 0.000 1.069 120 V CA 0.222 62.480 62.300 -0.070 0.000 1.173 120 V CB 0.351 32.151 31.823 -0.040 0.000 0.925 120 V HN 0.554 nan 8.190 nan 0.000 0.492 121 Q N 3.660 123.331 119.800 -0.216 0.000 2.673 121 Q HA 0.526 4.857 4.340 -0.015 0.000 0.224 121 Q C 0.724 176.569 176.000 -0.259 0.000 1.226 121 Q CA 0.483 56.150 55.803 -0.227 0.000 1.019 121 Q CB 0.905 29.500 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 -0.185 3.767 3.960 -0.015 0.000 0.201 122 G HA3 -0.185 3.767 3.960 -0.015 0.000 0.201 122 G C -0.842 173.848 174.900 -0.351 0.000 1.206 122 G CA -0.753 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 1.072 120.063 119.300 -0.515 0.000 2.376 123 C HA 1.013 5.464 4.460 -0.015 0.000 0.335 123 C C 1.018 175.723 174.990 -0.475 0.000 1.229 123 C CA 0.734 59.267 59.018 -0.808 0.000 1.867 123 C CB 0.352 27.033 27.740 -1.765 0.000 2.319 123 C HN 2.072 nan 8.230 nan 0.000 0.515 124 G N 0.750 109.431 108.800 -0.198 0.000 2.428 124 G HA2 0.643 4.594 3.960 -0.015 0.000 0.305 124 G HA3 0.643 4.594 3.960 -0.015 0.000 0.305 124 G C -2.437 172.612 174.900 0.248 0.000 1.260 124 G CA -0.468 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 -1.023 120.352 121.300 0.125 0.000 3.038 125 W HA 0.771 5.421 4.660 -0.017 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 -0.007 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 0.064 0.000 2.331 126 A HA 0.968 5.279 4.320 -0.015 0.000 0.320 126 A C -1.108 176.386 177.584 -0.151 0.000 1.138 126 A CA -0.516 51.336 52.037 -0.309 0.000 0.790 126 A CB 0.828 19.310 19.000 -0.863 0.000 1.206 126 A HN 1.028 nan 8.150 nan 0.000 0.470 127 A N 1.712 124.517 122.820 -0.024 0.000 2.486 127 A HA 0.688 4.999 4.320 -0.015 0.000 0.300 127 A C -1.241 176.586 177.584 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 20.308 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 5.196 4.340 -0.015 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 1.465 43.903 42.059 0.632 0.000 1.214 128 L HN 0.984 nan 8.230 nan 0.000 0.426 129 G N 3.569 112.661 108.800 0.486 0.000 2.725 129 G HA2 0.308 4.259 3.960 -0.015 0.000 0.288 129 G HA3 0.308 4.259 3.960 -0.015 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 1.888 123.342 121.300 0.256 0.000 2.429 130 W HA 0.509 5.160 4.660 -0.015 0.000 0.314 130 W C -1.483 175.153 176.519 0.195 0.000 1.062 130 W CA -0.607 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 0.517 nan 8.180 nan 0.000 0.476 131 D N 3.458 123.563 120.400 -0.491 0.000 2.313 131 D HA 0.101 4.732 4.640 -0.015 0.000 0.239 131 D C 1.344 177.228 176.300 -0.694 0.000 1.142 131 D CA 0.053 53.824 54.000 -0.382 0.000 0.847 131 D CB 1.661 42.338 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 4.216 4.350 -0.015 0.000 0.266 132 T C 1.745 176.378 174.700 -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 2.304 123.465 121.223 -0.104 0.000 2.017 133 L HA 0.311 4.642 4.340 -0.015 0.000 0.208 133 L C 2.342 179.162 176.870 -0.083 0.000 1.073 133 L CA 2.102 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 -1.837 106.877 108.800 -0.144 0.000 3.126 134 G HA2 0.019 3.970 3.960 -0.015 0.000 0.224 134 G HA3 0.019 3.970 3.960 -0.015 0.000 0.224 134 G C 0.155 174.924 174.900 -0.218 0.000 1.142 134 G CA 0.179 45.196 45.100 -0.139 0.000 0.759 134 G HN 0.610 nan 8.290 nan 0.000 0.550 135 N N 0.267 118.727 118.700 -0.401 0.000 2.671 135 N HA -0.164 4.567 4.740 -0.015 0.000 0.261 135 N C -0.691 174.377 175.510 -0.737 0.000 1.053 135 N CA 0.773 53.435 53.050 -0.646 0.000 0.732 135 N CB -0.641 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 0.355 120.176 120.400 -0.966 0.000 2.477 136 K HA 0.502 4.813 4.320 -0.015 0.000 0.255 136 K C -0.736 175.711 176.600 -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 3.450 124.731 121.223 0.096 0.000 2.276 137 L HA 0.482 4.813 4.340 -0.015 0.000 0.286 137 L C -0.905 176.049 176.870 0.142 0.000 1.061 137 L CA -0.560 54.462 54.840 0.304 0.000 0.807 137 L CB 0.502 42.757 42.059 0.327 0.000 1.177 137 L HN 0.442 nan 8.230 nan 0.000 0.429 138 L N 4.548 125.911 121.223 0.233 0.000 2.415 138 L HA 0.556 4.887 4.340 -0.015 0.000 0.256 138 L C -0.767 176.142 176.870 0.064 0.000 1.010 138 L CA -0.566 54.309 54.840 0.059 0.000 0.826 138 L CB 2.926 44.794 42.059 -0.317 0.000 1.405 138 L HN 0.422 nan 8.230 nan 0.000 0.410 139 I N 1.072 121.636 120.570 -0.010 0.000 2.377 139 I HA 0.438 4.599 4.170 -0.015 0.000 0.293 139 I C -1.034 174.906 176.117 -0.295 0.000 0.987 139 I CA -0.195 61.117 61.300 0.019 0.000 1.185 139 I CB 1.296 39.361 38.000 0.108 0.000 1.341 139 I HN 0.266 nan 8.210 nan 0.000 0.455 140 F N 3.265 123.269 119.950 0.090 0.000 2.579 140 F HA 0.440 4.958 4.527 -0.015 0.000 0.324 140 F C 0.164 175.964 175.800 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 2.195 122.120 119.800 0.207 0.000 2.462 141 Q HA 0.461 4.792 4.340 -0.015 0.000 0.247 141 Q C -1.528 174.527 176.000 0.091 0.000 1.044 141 Q CA -0.485 55.393 55.803 0.125 0.000 0.803 141 Q CB 1.296 30.113 28.738 0.130 0.000 1.190 141 Q HN 0.563 nan 8.270 nan 0.000 0.507 142 V N 4.803 124.827 119.914 0.182 0.000 2.572 142 V HA 0.089 4.200 4.120 -0.015 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 3.297 123.725 120.300 0.213 0.000 2.342 143 Y HA 0.456 4.997 4.550 -0.015 0.000 0.334 143 Y C 0.791 176.828 175.900 0.229 0.000 1.067 143 Y CA -1.414 56.769 58.100 0.139 0.000 1.128 143 Y CB 0.552 39.037 38.460 0.043 0.000 1.200 143 Y HN 0.818 nan 8.280 nan 0.000 0.464 144 D N 0.095 120.722 120.400 0.378 0.000 4.230 144 D HA -0.321 4.310 4.640 -0.015 0.000 0.138 144 D C 0.709 177.481 176.300 0.787 0.000 0.772 144 D CA 2.147 56.431 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 -0.421 119.014 119.070 0.609 0.000 3.580 145 H HA 0.135 4.683 4.556 -0.013 0.000 0.245 145 H C 0.881 176.336 175.328 0.213 0.000 1.015 145 H CA 0.936 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 0.420 0.000 2.182 146 Q HA 0.278 4.609 4.340 -0.015 0.000 0.270 146 Q C -0.687 175.312 176.000 -0.002 0.000 0.861 146 Q CA -0.193 55.770 55.803 0.266 0.000 1.098 146 Q CB 0.396 29.273 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 4.760 4.350 -0.015 0.000 0.305 147 T C -0.423 173.973 174.700 -0.506 0.000 1.119 147 T CA -0.448 61.456 62.100 -0.325 0.000 1.008 147 T CB 1.175 70.012 68.868 -0.053 0.000 1.129 147 T HN 0.252 nan 8.240 nan 0.000 0.480 148 N N 0.578 118.885 118.700 -0.655 0.000 3.087 148 N HA -0.119 4.612 4.740 -0.015 0.000 0.246 148 N C -1.028 174.279 175.510 -0.339 0.000 1.135 148 N CA 0.850 53.581 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 0.699 nan 8.380 nan 0.000 0.552 149 F N -2.795 116.996 119.950 -0.266 0.000 2.703 149 F HA 0.759 5.278 4.527 -0.013 0.000 0.308 149 F C -2.487 173.099 175.800 -0.356 0.000 1.126 149 F CA -1.779 55.939 58.000 -0.469 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 -0.043 0.000 0.795 150 P CB 0.971 32.657 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 4.659 4.340 -0.015 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 0.031 0.000 0.821 151 L CB -0.316 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 2.517 111.330 108.800 0.022 0.000 2.168 152 G HA2 -0.254 3.697 3.960 -0.015 0.000 0.257 152 G HA3 -0.254 3.697 3.960 -0.015 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 1.233 121.797 120.570 -0.010 0.000 2.395 153 I HA 0.267 4.428 4.170 -0.015 0.000 0.289 153 I C 0.927 177.061 176.117 0.027 0.000 1.023 153 I CA -0.313 60.984 61.300 -0.004 0.000 1.350 153 I CB 1.490 39.411 38.000 -0.131 0.000 1.409 153 I HN -0.080 nan 8.210 nan 0.000 0.507 154 V N 9.310 129.314 119.914 0.150 0.000 2.406 154 V HA 0.249 4.360 4.120 -0.015 0.000 0.272 154 V C -2.092 174.093 176.094 0.152 0.000 1.043 154 V CA -1.646 60.745 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 0.318 nan 4.420 nan 0.000 0.281 155 P C 0.103 177.467 177.300 0.107 0.000 1.252 155 P CA -0.093 63.028 63.100 0.035 0.000 0.778 155 P CB 1.519 33.159 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 4.678 4.340 -0.015 0.000 0.194 156 L C 0.627 177.599 176.870 0.171 0.000 1.072 156 L CA 0.279 55.235 54.840 0.194 0.000 0.845 156 L CB -0.036 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 0.539 121.896 121.223 0.224 0.000 2.431 157 L HA 0.645 4.976 4.340 -0.015 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 2.015 44.182 42.059 0.180 0.000 1.310 157 L HN -0.123 nan 8.230 nan 0.000 0.409 158 L N 4.576 126.019 121.223 0.367 0.000 2.371 158 L HA 0.656 4.987 4.340 -0.015 0.000 0.262 158 L C -1.579 175.603 176.870 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 44.446 42.059 0.209 0.000 1.354 158 L HN 0.566 nan 8.230 nan 0.000 0.415 159 L N 1.642 123.081 121.223 0.359 0.000 2.406 159 L HA 0.444 4.775 4.340 -0.015 0.000 0.270 159 L C -0.752 175.950 176.870 -0.280 0.000 0.982 159 L CA -0.212 54.560 54.840 -0.112 0.000 0.843 159 L CB 1.314 43.039 42.059 -0.557 0.000 1.225 159 L HN 0.433 nan 8.230 nan 0.000 0.412 160 D N 5.392 125.187 120.400 -1.009 0.000 2.363 160 D HA 0.079 4.710 4.640 -0.015 0.000 0.263 160 D C 0.620 176.470 176.300 -0.750 0.000 1.258 160 D CA 0.055 53.005 54.000 -1.749 0.000 0.907 160 D CB 0.792 40.251 40.800 -2.235 0.000 1.107 160 D HN 0.519 nan 8.370 nan 0.000 0.495 161 M N 2.744 122.021 119.600 -0.537 0.000 2.428 161 M HA 0.097 4.568 4.480 -0.015 0.000 0.239 161 M C -0.240 176.028 176.300 -0.054 0.000 1.121 161 M CA -0.362 54.851 55.300 -0.146 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 1.809 122.740 121.300 -0.615 0.000 2.137 162 W HA 0.073 4.725 4.660 -0.014 0.000 0.344 162 W C 1.573 177.627 176.519 -0.774 0.000 1.286 162 W CA -0.033 56.911 57.345 -0.669 0.000 1.240 162 W CB 0.275 29.119 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 4.052 4.350 -0.015 0.000 0.195 163 E C 1.948 178.037 176.600 -0.853 0.000 0.991 163 E CA 1.714 57.588 56.400 -0.876 0.000 0.810 163 E CB -0.286 29.088 29.700 -0.543 0.000 0.742 163 E HN 0.628 nan 8.360 nan 0.000 0.466 164 H N -0.885 117.917 119.070 -0.446 0.000 2.543 164 H HA 0.112 4.658 4.556 -0.016 0.000 0.286 164 H C 1.641 176.640 175.328 -0.548 0.000 1.037 164 H CA 0.712 56.500 56.048 -0.432 0.000 1.250 164 H CB 0.035 29.491 29.762 -0.509 0.000 1.373 164 H HN 0.116 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 4.426 4.320 -0.015 0.000 0.209 165 A C 1.081 178.395 177.584 -0.449 0.000 1.161 165 A CA 0.550 52.289 52.037 -0.497 0.000 0.782 165 A CB -0.533 18.152 19.000 -0.524 0.000 0.816 165 A HN 0.666 nan 8.150 nan 0.000 0.477 166 F N -7.380 112.333 119.950 -0.394 0.000 3.146 166 F HA 0.285 4.803 4.527 -0.015 0.000 0.395 166 F C 0.945 176.749 175.800 0.008 0.000 1.103 166 F CA -0.825 57.003 58.000 -0.285 0.000 0.950 166 F CB -0.359 38.163 39.000 -0.796 0.000 1.495 166 F HN -0.050 nan 8.300 nan 0.000 0.521 167 Y N 1.868 121.888 120.300 -0.467 0.000 2.165 167 Y HA -0.136 4.407 4.550 -0.013 0.000 0.286 167 Y C 2.165 178.066 175.900 0.003 0.000 1.155 167 Y CA 2.447 60.441 58.100 -0.177 0.000 1.164 167 Y CB -0.219 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 -0.272 121.018 121.223 0.112 0.000 2.042 168 L HA -0.284 4.047 4.340 -0.015 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 -0.480 41.631 42.059 0.087 0.000 0.893 168 L HN 0.353 nan 8.230 nan 0.000 0.432 169 Q N -1.245 118.583 119.800 0.046 0.000 2.324 169 Q HA -0.107 4.224 4.340 -0.015 0.000 0.207 169 Q C 1.696 177.563 176.000 -0.221 0.000 0.928 169 Q CA 0.779 56.529 55.803 -0.089 0.000 0.890 169 Q CB 0.086 28.757 28.738 -0.112 0.000 1.001 169 Q HN 0.489 nan 8.270 nan 0.000 0.517 170 Y N 0.539 120.884 120.300 0.076 0.000 2.462 170 Y HA 0.262 4.803 4.550 -0.015 0.000 0.261 170 Y C 0.673 176.530 175.900 -0.072 0.000 1.146 170 Y CA 0.055 58.190 58.100 0.058 0.000 1.283 170 Y CB 0.605 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 3.975 4.320 -0.015 0.000 0.160 171 K C 0.924 177.136 176.600 -0.647 0.000 1.448 171 K CA 1.750 57.599 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 1.072 119.595 118.700 -0.295 0.000 2.467 172 N HA -0.025 4.706 4.740 -0.015 0.000 0.184 172 N C 0.381 175.948 175.510 0.095 0.000 1.106 172 N CA 0.962 54.059 53.050 0.077 0.000 0.892 172 N CB 0.229 38.790 38.487 0.124 0.000 0.969 172 N HN 0.171 nan 8.380 nan 0.000 0.454 173 V N 3.006 122.958 119.914 0.063 0.000 2.588 173 V HA -0.048 4.063 4.120 -0.015 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 -1.099 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 -0.352 119.925 120.400 -0.205 0.000 2.286 174 K HA -0.150 4.161 4.320 -0.015 0.000 0.203 174 K C 1.540 177.951 176.600 -0.316 0.000 1.045 174 K CA 1.572 57.500 56.287 -0.599 0.000 0.935 174 K CB -0.321 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 2.326 122.161 119.914 -0.132 0.000 2.515 175 V HA -0.204 3.907 4.120 -0.015 0.000 0.250 175 V C 1.685 177.800 176.094 0.034 0.000 1.058 175 V CA 2.057 64.347 62.300 -0.016 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 -0.470 119.922 120.400 -0.013 0.000 2.117 176 D HA -0.157 4.474 4.640 -0.015 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 0.009 0.000 0.828 176 D CB -0.286 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 1.745 121.220 119.950 -0.793 0.000 2.161 177 F HA -0.138 4.380 4.527 -0.014 0.000 0.300 177 F C 2.054 177.637 175.800 -0.362 0.000 1.089 177 F CA 1.518 58.907 58.000 -1.019 0.000 1.282 177 F CB -0.217 38.161 39.000 -1.036 0.000 1.010 177 F HN -0.069 nan 8.300 nan 0.000 0.485 178 A N -0.273 122.335 122.820 -0.354 0.000 2.067 178 A HA -0.124 4.187 4.320 -0.015 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 -0.231 0.000 0.661 178 A CB -0.586 18.408 19.000 -0.011 0.000 0.801 178 A HN 0.490 nan 8.150 nan 0.000 0.452 179 K N -0.786 119.637 120.400 0.038 0.000 2.128 179 K HA 0.190 4.501 4.320 -0.015 0.000 0.202 179 K C 2.240 178.936 176.600 0.159 0.000 1.050 179 K CA 0.721 57.109 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 0.922 123.769 122.820 0.044 0.000 1.978 180 A HA -0.195 4.116 4.320 -0.015 0.000 0.220 180 A C 1.905 179.486 177.584 -0.005 0.000 1.170 180 A CA 1.187 53.293 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 -0.460 119.272 119.950 -0.363 0.000 2.120 181 F HA -0.228 4.291 4.527 -0.014 0.000 0.300 181 F C 1.814 177.377 175.800 -0.394 0.000 1.095 181 F CA 1.759 59.471 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 0.947 122.111 121.300 -0.227 0.000 2.424 182 W HA -0.201 4.451 4.660 -0.015 0.000 0.264 182 W C 1.922 178.282 176.519 -0.266 0.000 1.229 182 W CA 0.780 57.970 57.345 -0.258 0.000 1.208 182 W CB -0.654 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 -0.162 0.000 2.416 183 N HA -0.074 4.657 4.740 -0.015 0.000 0.177 183 N C 1.539 176.806 175.510 -0.403 0.000 1.036 183 N CA 1.578 54.448 53.050 -0.300 0.000 0.901 183 N CB -0.310 37.781 38.487 -0.661 0.000 0.976 183 N HN 0.240 nan 8.380 nan 0.000 0.444 184 V N -2.339 117.288 119.914 -0.478 0.000 3.319 184 V HA 0.303 4.414 4.120 -0.015 0.000 0.317 184 V C 0.621 176.410 176.094 -0.508 0.000 1.411 184 V CA -0.383 61.652 62.300 -0.442 0.000 1.112 184 V CB -0.280 31.319 31.823 -0.373 0.000 1.031 184 V HN -0.259 nan 8.190 nan 0.000 0.448 185 V N 3.071 122.588 119.914 -0.663 0.000 2.655 185 V HA 0.159 4.270 4.120 -0.015 0.000 0.300 185 V C 0.714 176.478 176.094 -0.550 0.000 1.044 185 V CA 0.446 62.267 62.300 -0.798 0.000 1.095 185 V CB 0.758 31.942 31.823 -1.066 0.000 0.952 185 V HN 0.684 nan 8.190 nan 0.000 0.485 186 N N 3.773 122.205 118.700 -0.447 0.000 2.949 186 N HA 0.148 4.879 4.740 -0.015 0.000 0.243 186 N C 0.484 175.885 175.510 -0.182 0.000 1.113 186 N CA -0.524 52.399 53.050 -0.210 0.000 0.980 186 N CB 0.055 38.495 38.487 -0.078 0.000 1.256 186 N HN 0.656 nan 8.380 nan 0.000 0.508 187 W N 2.153 123.441 121.300 -0.020 0.000 2.389 187 W HA -0.119 4.533 4.660 -0.014 0.000 0.267 187 W C 1.988 178.507 176.519 -0.001 0.000 1.219 187 W CA 0.759 58.098 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 4.134 4.320 -0.015 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 4.534 4.640 -0.015 0.000 0.203 189 D C 1.837 178.189 176.300 0.088 0.000 0.977 189 D CA 1.510 55.551 54.000 0.069 0.000 0.844 189 D CB -0.017 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 0.534 120.499 119.914 0.086 0.000 2.252 190 V HA -0.312 3.799 4.120 -0.015 0.000 0.249 190 V C 2.595 178.807 176.094 0.196 0.000 1.056 190 V CA 2.088 64.468 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 -0.270 119.660 119.800 0.217 0.000 2.112 191 Q HA -0.256 4.075 4.340 -0.015 0.000 0.206 191 Q C 2.581 178.683 176.000 0.170 0.000 0.987 191 Q CA 2.223 58.147 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 0.319 116.091 115.700 0.120 0.000 2.356 192 S HA -0.193 4.268 4.470 -0.015 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 -0.097 4.234 4.340 -0.015 0.000 0.235 193 R C 2.326 178.663 176.300 0.061 0.000 1.127 193 R CA 1.670 57.813 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 1.636 121.925 120.300 -0.019 0.000 2.242 194 Y HA -0.098 4.443 4.550 -0.015 0.000 0.291 194 Y C 2.319 178.109 175.900 -0.184 0.000 1.137 194 Y CA 0.857 58.899 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 0.595 123.283 122.820 -0.221 0.000 1.902 195 A HA -0.101 4.210 4.320 -0.015 0.000 0.217 195 A C 2.431 179.849 177.584 -0.277 0.000 1.181 195 A CA 2.024 53.892 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 -0.468 122.245 122.820 -0.177 0.000 1.929 196 A HA 0.296 4.607 4.320 -0.015 0.000 0.216 196 A C 2.446 179.925 177.584 -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 18.138 19.000 -0.061 0.000 0.816 196 A HN 0.970 nan 8.150 nan 0.000 0.444 197 A N -0.084 122.588 122.820 -0.247 0.000 1.930 197 A HA -0.047 4.264 4.320 -0.015 0.000 0.217 197 A C 2.180 179.452 177.584 -0.520 0.000 1.175 197 A CA 2.077 53.943 52.037 -0.285 0.000 0.627 197 A CB -1.217 17.616 19.000 -0.279 0.000 0.815 197 A HN 0.688 nan 8.150 nan 0.000 0.443 198 T N -2.389 111.692 114.554 -0.788 0.000 3.194 198 T HA 0.237 4.578 4.350 -0.015 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 -0.183 68.045 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 -0.242 0.000 2.498 199 S HA 0.000 4.461 4.470 -0.015 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