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_B DATA FIRST_RESID 2 DATA SEQUENCE AEYTLPDLDW DYGALEPHIS GQINELHHSK HHATYVKGAN DAVAKLEEAR DATA SEQUENCE AKEDHSAILL NEKNLAFNLA GHVNHTIWWK NLSPNGGDKP TGELAAAIAD DATA SEQUENCE AFGSFDKFRA QFHAAATTVQ GCGWAALGWD TLGNKLLIFQ VYDHQTNFPL DATA SEQUENCE GIVPLLLLDM WEHAFYLQYK NVKVDFAKAF WNVVNWADVQ SRYAAATS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.472 177.584 -0.186 0.000 1.274 2 A CA 0.000 51.973 52.037 -0.106 0.000 0.836 2 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 3 E N -0.620 119.500 120.200 -0.133 0.000 2.455 3 E HA 0.196 4.586 4.350 0.067 0.000 0.259 3 E C -1.002 175.498 176.600 -0.167 0.000 1.245 3 E CA 0.612 56.929 56.400 -0.138 0.000 1.013 3 E CB 0.185 29.865 29.700 -0.033 0.000 0.978 3 E HN 0.464 nan 8.360 nan 0.000 0.479 4 Y N -0.083 120.237 120.300 0.032 0.000 2.320 4 Y HA 0.236 4.813 4.550 0.045 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 1.656 40.141 38.460 0.041 0.000 1.221 4 Y HN 0.382 nan 8.280 nan 0.000 0.486 5 T N 0.598 115.267 114.554 0.192 0.000 2.909 5 T HA 0.386 4.776 4.350 0.067 0.000 0.299 5 T C -1.282 173.432 174.700 0.024 0.000 1.073 5 T CA -1.044 61.088 62.100 0.052 0.000 0.999 5 T CB 1.387 70.284 68.868 0.050 0.000 1.098 5 T HN 0.419 nan 8.240 nan 0.000 0.477 6 L N 4.769 125.937 121.223 -0.092 0.000 2.456 6 L HA 0.387 4.767 4.340 0.067 0.000 0.277 6 L C -1.798 175.018 176.870 -0.089 0.000 1.124 6 L CA -1.437 53.278 54.840 -0.208 0.000 0.880 6 L CB -0.368 41.525 42.059 -0.276 0.000 1.192 6 L HN 0.571 nan 8.230 nan 0.000 0.463 7 P HA 0.136 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 0.186 120.558 120.400 -0.047 0.000 2.175 8 D HA 0.330 5.010 4.640 0.067 0.000 0.248 8 D C 0.320 176.417 176.300 -0.338 0.000 1.047 8 D CA -0.357 53.547 54.000 -0.160 0.000 0.883 8 D CB 1.253 41.965 40.800 -0.146 0.000 1.180 8 D HN 0.234 nan 8.370 nan 0.000 0.438 9 L N 1.320 122.165 121.223 -0.629 0.000 2.436 9 L HA 0.112 4.492 4.340 0.067 0.000 0.265 9 L C 1.009 177.446 176.870 -0.720 0.000 1.168 9 L CA -0.334 53.972 54.840 -0.891 0.000 0.815 9 L CB 0.461 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 1.189 121.079 120.400 -0.849 0.000 2.325 10 D HA 0.088 4.768 4.640 0.067 0.000 0.234 10 D C -0.277 175.856 176.300 -0.278 0.000 1.122 10 D CA 0.424 54.164 54.000 -0.434 0.000 0.850 10 D CB 0.150 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 -0.919 120.308 121.300 -0.122 0.000 2.923 11 W HA 0.371 5.071 4.660 0.068 0.000 0.373 11 W C -0.877 175.529 176.519 -0.188 0.000 1.205 11 W CA -0.880 56.399 57.345 -0.111 0.000 1.180 11 W CB 0.006 29.436 29.460 -0.051 0.000 1.477 11 W HN -0.349 nan 8.180 nan 0.000 0.581 12 D N -0.373 120.174 120.400 0.246 0.000 2.264 12 D HA 0.218 4.898 4.640 0.067 0.000 0.249 12 D C 0.882 177.323 176.300 0.234 0.000 1.070 12 D CA -0.185 53.842 54.000 0.046 0.000 0.912 12 D CB 0.928 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 1.596 121.996 120.300 0.167 0.000 2.139 13 Y HA -0.107 4.482 4.550 0.066 0.000 0.282 13 Y C 2.425 178.451 175.900 0.211 0.000 1.179 13 Y CA 1.631 59.856 58.100 0.208 0.000 1.161 13 Y CB -0.906 37.629 38.460 0.124 0.000 0.970 13 Y HN 0.588 nan 8.280 nan 0.000 0.511 14 G N -1.113 107.864 108.800 0.294 0.000 2.572 14 G HA2 -0.009 3.991 3.960 0.067 0.000 0.216 14 G HA3 -0.009 3.991 3.960 0.067 0.000 0.216 14 G C 1.876 176.848 174.900 0.120 0.000 1.133 14 G CA 0.563 45.777 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 4.359 4.320 0.067 0.000 0.222 15 A C 2.090 179.620 177.584 -0.090 0.000 1.161 15 A CA 1.056 53.091 52.037 -0.004 0.000 0.662 15 A CB -0.255 18.730 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 0.112 4.492 4.340 0.067 0.000 0.228 16 L C 0.226 177.156 176.870 0.100 0.000 1.123 16 L CA -0.402 54.416 54.840 -0.037 0.000 0.890 16 L CB -0.135 41.867 42.059 -0.095 0.000 1.103 16 L HN 0.331 nan 8.230 nan 0.000 0.468 17 E N 1.668 121.914 120.200 0.077 0.000 2.398 17 E HA 0.012 4.402 4.350 0.067 0.000 0.263 17 E C -1.507 175.084 176.600 -0.015 0.000 1.046 17 E CA -1.233 55.196 56.400 0.049 0.000 0.908 17 E CB 0.473 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 -0.014 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 0.842 63.839 63.100 -0.173 0.000 0.781 18 P CB 0.147 31.708 31.700 -0.233 0.000 0.931 19 H N 0.223 119.371 119.070 0.129 0.000 2.353 19 H HA 0.016 4.612 4.556 0.067 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 0.155 nan 8.280 nan 0.000 0.501 20 I N 0.569 121.358 120.570 0.366 0.000 2.529 20 I HA 0.086 4.296 4.170 0.067 0.000 0.284 20 I C -0.273 176.024 176.117 0.299 0.000 1.088 20 I CA -0.836 60.719 61.300 0.426 0.000 1.062 20 I CB 1.864 40.158 38.000 0.489 0.000 1.218 20 I HN 0.119 nan 8.210 nan 0.000 0.442 21 S N 3.842 119.697 115.700 0.258 0.000 2.558 21 S HA 0.070 4.581 4.470 0.067 0.000 0.287 21 S C 1.419 176.149 174.600 0.215 0.000 1.321 21 S CA 0.499 58.809 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 1.472 110.381 108.800 0.181 0.000 2.408 22 G HA2 -0.193 3.807 3.960 0.067 0.000 0.217 22 G HA3 -0.193 3.807 3.960 0.067 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 4.263 4.340 0.067 0.000 0.206 23 Q C 2.536 178.595 176.000 0.100 0.000 0.985 23 Q CA 1.138 56.990 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 0.823 121.493 120.570 0.167 0.000 2.090 24 I HA -0.315 3.895 4.170 0.067 0.000 0.236 24 I C 1.936 178.245 176.117 0.319 0.000 1.064 24 I CA 1.031 62.468 61.300 0.229 0.000 1.324 24 I CB -0.403 37.762 38.000 0.275 0.000 1.044 24 I HN 0.218 nan 8.210 nan 0.000 0.399 25 N N 0.563 119.494 118.700 0.387 0.000 2.184 25 N HA -0.272 4.508 4.740 0.067 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 0.473 0.000 0.867 25 N CB -0.354 38.451 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 -0.338 0.000 2.028 26 E HA -0.069 4.321 4.350 0.067 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 -0.775 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 -0.025 121.188 121.223 -0.016 0.000 2.141 27 L HA -0.127 4.253 4.340 0.067 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 -0.540 41.557 42.059 0.063 0.000 0.908 27 L HN 0.321 nan 8.230 nan 0.000 0.437 28 H N -1.138 118.095 119.070 0.272 0.000 2.321 28 H HA -0.231 4.365 4.556 0.067 0.000 0.300 28 H C 2.392 178.052 175.328 0.553 0.000 1.087 28 H CA 1.805 58.139 56.048 0.476 0.000 1.319 28 H CB 0.219 30.388 29.762 0.677 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 4.503 4.556 0.068 0.000 0.306 29 H C 2.516 177.904 175.328 0.099 0.000 1.065 29 H CA 1.680 57.872 56.048 0.241 0.000 1.343 29 H CB -0.050 29.586 29.762 -0.210 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 4.488 4.470 0.067 0.000 0.233 30 S C 1.670 176.207 174.600 -0.105 0.000 1.006 30 S CA 0.627 58.793 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 0.308 nan 8.310 nan 0.000 0.507 31 K N 0.033 120.362 120.400 -0.119 0.000 2.354 31 K HA 0.242 4.602 4.320 0.067 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 -0.842 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 0.857 119.851 119.070 -0.127 0.000 2.256 32 H HA -0.115 4.480 4.556 0.065 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 -0.492 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 0.375 119.383 119.070 -0.105 0.000 2.387 33 H HA -0.063 4.532 4.556 0.065 0.000 0.299 33 H C 2.248 177.507 175.328 -0.115 0.000 1.090 33 H CA 0.902 56.905 56.048 -0.074 0.000 1.332 33 H CB 0.200 30.014 29.762 0.085 0.000 1.386 33 H HN 0.361 nan 8.280 nan 0.000 0.516 34 A N -0.334 122.456 122.820 -0.050 0.000 1.940 34 A HA -0.191 4.169 4.320 0.067 0.000 0.219 34 A C 2.420 179.930 177.584 -0.123 0.000 1.176 34 A CA 2.037 53.992 52.037 -0.136 0.000 0.631 34 A CB -0.943 17.957 19.000 -0.166 0.000 0.814 34 A HN 0.494 nan 8.150 nan 0.000 0.446 35 T N -1.301 113.141 114.554 -0.187 0.000 2.788 35 T HA -0.121 4.269 4.350 0.067 0.000 0.268 35 T C 1.676 176.240 174.700 -0.227 0.000 1.044 35 T CA 1.694 63.652 62.100 -0.238 0.000 1.139 35 T CB -0.391 68.273 68.868 -0.338 0.000 0.867 35 T HN 0.567 nan 8.240 nan 0.000 0.454 36 Y N 0.792 121.035 120.300 -0.095 0.000 2.220 36 Y HA -0.019 4.572 4.550 0.068 0.000 0.291 36 Y C 2.545 178.351 175.900 -0.158 0.000 1.129 36 Y CA -0.125 57.888 58.100 -0.145 0.000 1.161 36 Y CB -0.992 37.341 38.460 -0.211 0.000 0.997 36 Y HN -0.007 nan 8.280 nan 0.000 0.522 37 V N 0.456 120.354 119.914 -0.028 0.000 2.343 37 V HA -0.314 3.846 4.120 0.067 0.000 0.247 37 V C 2.365 178.408 176.094 -0.084 0.000 1.051 37 V CA 2.269 64.439 62.300 -0.216 0.000 1.036 37 V CB -0.599 31.056 31.823 -0.280 0.000 0.654 37 V HN 0.313 nan 8.190 nan 0.000 0.451 38 K N 1.182 121.549 120.400 -0.056 0.000 2.057 38 K HA -0.064 4.296 4.320 0.067 0.000 0.206 38 K C 2.054 178.662 176.600 0.014 0.000 1.050 38 K CA 1.944 58.219 56.287 -0.020 0.000 0.935 38 K CB -0.983 31.497 32.500 -0.034 0.000 0.715 38 K HN 0.340 nan 8.250 nan 0.000 0.439 39 G N 0.027 108.836 108.800 0.015 0.000 2.422 39 G HA2 -0.228 3.772 3.960 0.067 0.000 0.218 39 G HA3 -0.228 3.772 3.960 0.067 0.000 0.218 39 G C 1.642 176.582 174.900 0.068 0.000 1.146 39 G CA 0.889 46.023 45.100 0.057 0.000 0.769 39 G HN 0.469 nan 8.290 nan 0.000 0.547 40 A N 1.215 124.052 122.820 0.029 0.000 1.898 40 A HA -0.067 4.293 4.320 0.067 0.000 0.216 40 A C 2.308 179.985 177.584 0.155 0.000 1.181 40 A CA 1.790 53.832 52.037 0.009 0.000 0.620 40 A CB -0.399 18.455 19.000 -0.242 0.000 0.819 40 A HN 0.337 nan 8.150 nan 0.000 0.442 41 N N 0.556 119.362 118.700 0.176 0.000 2.106 41 N HA -0.126 4.654 4.740 0.067 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 1.040 121.493 120.400 0.088 0.000 2.123 42 D HA -0.085 4.595 4.640 0.067 0.000 0.196 42 D C 1.830 178.181 176.300 0.085 0.000 0.992 42 D CA 1.161 55.205 54.000 0.073 0.000 0.833 42 D CB -0.345 40.492 40.800 0.061 0.000 0.954 42 D HN 0.232 nan 8.370 nan 0.000 0.455 43 A N 0.504 123.385 122.820 0.101 0.000 1.908 43 A HA -0.159 4.201 4.320 0.067 0.000 0.218 43 A C 2.550 180.199 177.584 0.109 0.000 1.181 43 A CA 1.390 53.490 52.037 0.106 0.000 0.627 43 A CB -0.811 18.258 19.000 0.115 0.000 0.818 43 A HN 0.158 nan 8.150 nan 0.000 0.445 44 V N -0.218 119.774 119.914 0.130 0.000 2.343 44 V HA -0.259 3.901 4.120 0.067 0.000 0.247 44 V C 3.046 179.194 176.094 0.089 0.000 1.051 44 V CA 2.009 64.384 62.300 0.125 0.000 1.036 44 V CB -1.182 30.735 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 4.182 4.320 0.067 0.000 0.216 45 A C 2.281 179.899 177.584 0.057 0.000 1.181 45 A CA 1.468 53.539 52.037 0.058 0.000 0.620 45 A CB -0.434 18.596 19.000 0.048 0.000 0.819 45 A HN 0.364 nan 8.150 nan 0.000 0.442 46 K N -0.273 120.165 120.400 0.064 0.000 2.152 46 K HA -0.096 4.264 4.320 0.067 0.000 0.206 46 K C 1.830 178.473 176.600 0.071 0.000 1.048 46 K CA 1.123 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 4.203 4.340 0.067 0.000 0.207 47 L C 2.414 179.341 176.870 0.095 0.000 1.078 47 L CA 1.219 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 -0.024 120.217 120.200 0.068 0.000 2.031 48 E HA -0.298 4.092 4.350 0.067 0.000 0.193 48 E C 2.120 178.738 176.600 0.030 0.000 0.994 48 E CA 1.567 57.996 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 4.146 4.350 0.067 0.000 0.195 49 E C 1.866 178.459 176.600 -0.012 0.000 0.992 49 E CA 1.093 57.498 56.400 0.009 0.000 0.804 49 E CB -0.110 29.598 29.700 0.013 0.000 0.741 49 E HN 0.281 nan 8.360 nan 0.000 0.458 50 A N 1.110 123.928 122.820 -0.003 0.000 1.930 50 A HA -0.098 4.262 4.320 0.067 0.000 0.217 50 A C 2.194 179.658 177.584 -0.201 0.000 1.175 50 A CA 1.113 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 -0.694 119.770 120.500 -0.059 0.000 2.092 51 R HA -0.037 4.343 4.340 0.067 0.000 0.231 51 R C 2.473 178.741 176.300 -0.054 0.000 1.119 51 R CA 1.104 57.182 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 1.562 124.361 122.820 -0.036 0.000 1.873 52 A HA -0.142 4.218 4.320 0.067 0.000 0.215 52 A C 1.713 179.270 177.584 -0.046 0.000 1.186 52 A CA 1.237 53.257 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 4.351 4.320 0.067 0.000 0.195 53 K C -0.497 176.049 176.600 -0.090 0.000 1.036 53 K CA 0.742 56.991 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 1.511 121.629 120.200 -0.137 0.000 2.271 54 E HA -0.193 4.197 4.350 0.067 0.000 0.223 54 E C -0.743 175.753 176.600 -0.173 0.000 1.223 54 E CA 0.545 56.853 56.400 -0.153 0.000 0.704 54 E CB -1.151 28.508 29.700 -0.068 0.000 1.194 54 E HN 0.289 nan 8.360 nan 0.000 0.375 55 D N -0.247 119.990 120.400 -0.273 0.000 2.363 55 D HA 0.134 4.814 4.640 0.067 0.000 0.258 55 D C -0.492 175.677 176.300 -0.217 0.000 1.259 55 D CA -0.532 53.362 54.000 -0.178 0.000 0.921 55 D CB 0.505 41.250 40.800 -0.091 0.000 1.201 55 D HN 0.145 nan 8.370 nan 0.000 0.524 56 H N 1.669 120.747 119.070 0.013 0.000 2.640 56 H HA 0.149 4.747 4.556 0.071 0.000 0.312 56 H C 1.503 176.839 175.328 0.014 0.000 1.110 56 H CA 0.285 56.342 56.048 0.015 0.000 1.098 56 H CB 0.183 29.954 29.762 0.015 0.000 1.485 56 H HN 0.399 nan 8.280 nan 0.000 0.526 57 S N -0.409 115.344 115.700 0.089 0.000 2.402 57 S HA -0.058 4.452 4.470 0.067 0.000 0.229 57 S C 1.829 176.468 174.600 0.066 0.000 1.021 57 S CA 0.639 58.878 58.200 0.065 0.000 0.974 57 S CB 0.140 63.361 63.200 0.036 0.000 0.800 57 S HN 0.346 nan 8.310 nan 0.000 0.484 58 A N 0.387 123.253 122.820 0.076 0.000 2.684 58 A HA 0.562 4.922 4.320 0.067 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 -0.285 3.925 4.170 0.067 0.000 0.243 59 I C 2.110 178.247 176.117 0.033 0.000 1.080 59 I CA 1.717 63.052 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 -0.558 120.682 121.223 0.028 0.000 2.042 60 L HA -0.220 4.160 4.340 0.067 0.000 0.210 60 L C 2.300 179.189 176.870 0.031 0.000 1.076 60 L CA 1.854 56.706 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 -0.771 120.475 121.223 0.039 0.000 2.095 61 L HA -0.125 4.255 4.340 0.067 0.000 0.204 61 L C 1.941 178.849 176.870 0.063 0.000 1.080 61 L CA 1.824 56.692 54.840 0.046 0.000 0.759 61 L CB -0.732 41.353 42.059 0.043 0.000 0.914 61 L HN 0.287 nan 8.230 nan 0.000 0.439 62 N N -0.770 117.970 118.700 0.066 0.000 2.188 62 N HA -0.160 4.620 4.740 0.067 0.000 0.184 62 N C 1.489 177.045 175.510 0.077 0.000 1.018 62 N CA 1.105 54.202 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 0.956 121.191 120.200 0.059 0.000 2.208 63 E HA -0.149 4.241 4.350 0.067 0.000 0.193 63 E C 1.727 178.370 176.600 0.071 0.000 0.988 63 E CA 0.783 57.215 56.400 0.053 0.000 0.828 63 E CB 0.049 29.764 29.700 0.026 0.000 0.763 63 E HN 0.367 nan 8.360 nan 0.000 0.478 64 K N 0.763 121.207 120.400 0.073 0.000 2.228 64 K HA -0.021 4.339 4.320 0.067 0.000 0.202 64 K C 1.710 178.403 176.600 0.155 0.000 1.051 64 K CA 0.807 57.150 56.287 0.092 0.000 0.960 64 K CB 0.171 32.704 32.500 0.055 0.000 0.743 64 K HN -0.126 nan 8.250 nan 0.000 0.458 65 N N 0.822 119.611 118.700 0.149 0.000 2.216 65 N HA -0.113 4.667 4.740 0.067 0.000 0.183 65 N C 1.594 177.226 175.510 0.203 0.000 1.017 65 N CA 0.873 54.046 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 0.918 122.228 121.223 0.145 0.000 2.017 66 L HA -0.005 4.375 4.340 0.067 0.000 0.208 66 L C 2.005 178.938 176.870 0.107 0.000 1.073 66 L CA 1.710 56.619 54.840 0.115 0.000 0.745 66 L CB -0.811 41.308 42.059 0.099 0.000 0.894 66 L HN 0.096 nan 8.230 nan 0.000 0.432 67 A N -0.985 121.912 122.820 0.129 0.000 1.873 67 A HA -0.200 4.160 4.320 0.067 0.000 0.215 67 A C 2.225 179.922 177.584 0.189 0.000 1.186 67 A CA 1.663 53.777 52.037 0.127 0.000 0.616 67 A CB -1.126 17.944 19.000 0.118 0.000 0.823 67 A HN 0.541 nan 8.150 nan 0.000 0.442 68 F N 1.781 121.795 119.950 0.106 0.000 2.051 68 F HA -0.167 4.391 4.527 0.052 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 -0.436 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 0.562 119.281 118.700 0.033 0.000 2.188 69 N HA -0.142 4.638 4.740 0.067 0.000 0.184 69 N C 1.915 177.334 175.510 -0.152 0.000 1.018 69 N CA 1.261 54.270 53.050 -0.068 0.000 0.858 69 N CB -0.568 37.971 38.487 0.088 0.000 0.989 69 N HN 0.310 nan 8.380 nan 0.000 0.426 70 L N 1.477 122.628 121.223 -0.120 0.000 2.141 70 L HA 0.073 4.453 4.340 0.067 0.000 0.209 70 L C 2.123 178.850 176.870 -0.239 0.000 1.094 70 L CA 1.094 55.808 54.840 -0.210 0.000 0.763 70 L CB -0.799 41.166 42.059 -0.156 0.000 0.908 70 L HN 0.049 nan 8.230 nan 0.000 0.437 71 A N -0.743 121.942 122.820 -0.226 0.000 1.968 71 A HA 0.055 4.415 4.320 0.067 0.000 0.217 71 A C 2.294 179.488 177.584 -0.650 0.000 1.169 71 A CA 1.180 53.041 52.037 -0.293 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 -1.396 106.828 108.800 -0.962 0.000 2.403 72 G HA2 -0.210 3.790 3.960 0.067 0.000 0.216 72 G HA3 -0.210 3.790 3.960 0.067 0.000 0.216 72 G C 1.530 175.901 174.900 -0.881 0.000 1.154 72 G CA 1.259 45.302 45.100 -1.762 0.000 0.784 72 G HN 0.657 nan 8.290 nan 0.000 0.538 73 H N 0.803 119.497 119.070 -0.627 0.000 2.293 73 H HA -0.025 4.564 4.556 0.055 0.000 0.300 73 H C 2.584 177.759 175.328 -0.254 0.000 1.082 73 H CA 1.521 57.388 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 1.346 121.012 119.914 -0.414 0.000 2.392 74 V HA -0.294 3.866 4.120 0.067 0.000 0.249 74 V C 2.180 178.020 176.094 -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 0.516 nan 8.190 nan 0.000 0.455 75 N N -0.157 118.189 118.700 -0.590 0.000 2.080 75 N HA -0.140 4.640 4.740 0.067 0.000 0.189 75 N C 1.778 176.919 175.510 -0.615 0.000 1.036 75 N CA 1.671 54.218 53.050 -0.838 0.000 0.846 75 N CB -0.566 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 4.655 4.556 0.062 0.000 0.297 76 H C 1.887 177.151 175.328 -0.106 0.000 1.075 76 H CA 1.414 57.209 56.048 -0.422 0.000 1.342 76 H CB -0.411 28.842 29.762 -0.847 0.000 1.395 76 H HN 0.149 nan 8.280 nan 0.000 0.530 77 T N 0.461 115.109 114.554 0.156 0.000 2.684 77 T HA -0.140 4.250 4.350 0.067 0.000 0.267 77 T C 2.039 176.859 174.700 0.200 0.000 1.036 77 T CA 1.457 63.748 62.100 0.317 0.000 1.148 77 T CB -0.198 68.710 68.868 0.067 0.000 0.863 77 T HN 0.300 nan 8.240 nan 0.000 0.436 78 I N -0.101 120.495 120.570 0.043 0.000 2.617 78 I HA -0.064 4.146 4.170 0.067 0.000 0.256 78 I C 2.403 178.606 176.117 0.143 0.000 1.167 78 I CA 0.689 62.022 61.300 0.055 0.000 1.469 78 I CB -0.320 37.654 38.000 -0.044 0.000 1.098 78 I HN 0.495 nan 8.210 nan 0.000 0.436 79 W N 1.739 122.963 121.300 -0.127 0.000 2.381 79 W HA -0.214 4.486 4.660 0.066 0.000 0.301 79 W C 1.909 178.462 176.519 0.058 0.000 1.205 79 W CA 1.186 58.482 57.345 -0.082 0.000 1.285 79 W CB -0.646 28.669 29.460 -0.240 0.000 1.133 79 W HN 0.153 nan 8.180 nan 0.000 0.521 80 W N 1.275 122.726 121.300 0.252 0.000 2.350 80 W HA -0.171 4.529 4.660 0.066 0.000 0.289 80 W C 2.448 179.021 176.519 0.090 0.000 1.215 80 W CA 0.985 58.386 57.345 0.092 0.000 1.236 80 W CB -0.517 28.984 29.460 0.068 0.000 1.130 80 W HN -0.266 nan 8.180 nan 0.000 0.541 81 K N 0.189 120.756 120.400 0.279 0.000 2.167 81 K HA -0.028 4.332 4.320 0.067 0.000 0.203 81 K C 1.155 177.838 176.600 0.139 0.000 1.052 81 K CA 0.947 57.348 56.287 0.191 0.000 0.956 81 K CB -0.684 31.898 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 -0.005 4.775 4.740 0.067 0.000 0.186 82 N C 0.012 175.464 175.510 -0.097 0.000 1.110 82 N CA 0.047 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 -0.321 120.898 121.223 -0.007 0.000 2.331 83 L HA 0.507 4.887 4.340 0.067 0.000 0.275 83 L C -0.144 176.734 176.870 0.014 0.000 1.022 83 L CA -0.601 54.186 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 1.090 116.636 115.700 -0.258 0.000 2.560 84 S HA 0.376 4.886 4.470 0.067 0.000 0.283 84 S C -2.423 171.965 174.600 -0.354 0.000 1.141 84 S CA -0.789 57.234 58.200 -0.294 0.000 0.902 84 S CB 1.774 64.937 63.200 -0.062 0.000 1.104 84 S HN 0.322 nan 8.310 nan 0.000 0.454 85 P HA 0.048 nan 4.420 nan 0.000 0.222 85 P C 0.462 177.680 177.300 -0.137 0.000 1.147 85 P CA 0.935 63.876 63.100 -0.266 0.000 0.790 85 P CB 0.015 31.575 31.700 -0.233 0.000 0.780 86 N N -0.722 117.916 118.700 -0.103 0.000 2.251 86 N HA 0.122 4.902 4.740 0.067 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 0.468 38.945 38.487 -0.016 0.000 1.024 86 N HN 0.110 nan 8.380 nan 0.000 0.501 87 G N -0.883 107.871 108.800 -0.077 0.000 2.574 87 G HA2 0.615 4.615 3.960 0.067 0.000 0.248 87 G HA3 0.615 4.615 3.960 0.067 0.000 0.248 87 G C 0.327 175.216 174.900 -0.019 0.000 1.422 87 G CA 0.145 45.220 45.100 -0.042 0.000 1.051 87 G HN 0.316 nan 8.290 nan 0.000 0.560 88 G N -1.683 107.148 108.800 0.052 0.000 2.610 88 G HA2 0.348 4.348 3.960 0.067 0.000 0.304 88 G HA3 0.348 4.348 3.960 0.067 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 1.581 nan 8.290 nan 0.000 0.521 89 D N -1.406 119.052 120.400 0.098 0.000 3.781 89 D HA -0.077 4.603 4.640 0.067 0.000 0.210 89 D C 0.410 176.575 176.300 -0.224 0.000 1.402 89 D CA 1.496 55.469 54.000 -0.045 0.000 1.110 89 D CB -0.704 40.057 40.800 -0.065 0.000 0.665 89 D HN 0.803 nan 8.370 nan 0.000 0.807 90 K N 0.171 120.250 120.400 -0.534 0.000 2.395 90 K HA 0.647 5.007 4.320 0.067 0.000 0.245 90 K C -2.648 173.172 176.600 -1.300 0.000 1.017 90 K CA -1.632 53.955 56.287 -1.168 0.000 0.852 90 K CB 1.570 33.400 32.500 -1.117 0.000 1.311 90 K HN 0.186 nan 8.250 nan 0.000 0.452 91 P HA 0.110 nan 4.420 nan 0.000 0.272 91 P C -0.566 176.376 177.300 -0.596 0.000 1.240 91 P CA -0.131 62.296 63.100 -1.121 0.000 0.791 91 P CB 0.564 31.647 31.700 -1.028 0.000 0.978 92 T N -0.781 113.575 114.554 -0.330 0.000 2.903 92 T HA 0.590 4.980 4.350 0.067 0.000 0.299 92 T C 0.058 174.678 174.700 -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 70.121 68.868 -0.147 0.000 1.127 92 T HN 0.809 nan 8.240 nan 0.000 0.488 93 G N 2.330 111.064 108.800 -0.110 0.000 2.547 93 G HA2 -0.243 3.757 3.960 0.067 0.000 0.271 93 G HA3 -0.243 3.757 3.960 0.067 0.000 0.271 93 G C 0.863 175.731 174.900 -0.055 0.000 1.209 93 G CA 0.629 45.690 45.100 -0.065 0.000 0.959 93 G HN 0.653 nan 8.290 nan 0.000 0.563 94 E N -0.551 119.645 120.200 -0.006 0.000 2.086 94 E HA -0.181 4.209 4.350 0.067 0.000 0.200 94 E C 2.693 179.291 176.600 -0.002 0.000 1.012 94 E CA 1.859 58.284 56.400 0.041 0.000 0.812 94 E CB -0.291 29.468 29.700 0.100 0.000 0.743 94 E HN 0.474 nan 8.360 nan 0.000 0.453 95 L N 0.689 121.881 121.223 -0.050 0.000 2.046 95 L HA -0.119 4.261 4.340 0.067 0.000 0.208 95 L C 2.218 178.930 176.870 -0.264 0.000 1.077 95 L CA 2.234 56.914 54.840 -0.266 0.000 0.747 95 L CB -0.909 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 -0.712 121.980 122.820 -0.214 0.000 1.898 96 A HA -0.054 4.306 4.320 0.067 0.000 0.216 96 A C 2.418 179.916 177.584 -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 17.753 19.000 -0.269 0.000 0.819 96 A HN 0.549 nan 8.150 nan 0.000 0.442 97 A N -0.250 122.507 122.820 -0.104 0.000 1.969 97 A HA 0.237 4.597 4.320 0.067 0.000 0.218 97 A C 2.438 179.996 177.584 -0.043 0.000 1.169 97 A CA 1.807 53.810 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 0.282 123.053 122.820 -0.082 0.000 1.845 98 A HA -0.107 4.253 4.320 0.067 0.000 0.215 98 A C 2.106 179.662 177.584 -0.046 0.000 1.195 98 A CA 1.531 53.523 52.037 -0.076 0.000 0.616 98 A CB -0.693 18.146 19.000 -0.267 0.000 0.832 98 A HN 0.457 nan 8.150 nan 0.000 0.443 99 I N -0.230 120.291 120.570 -0.081 0.000 2.194 99 I HA -0.346 3.864 4.170 0.067 0.000 0.246 99 I C 2.889 179.093 176.117 0.143 0.000 1.093 99 I CA 1.283 62.610 61.300 0.045 0.000 1.355 99 I CB -0.240 37.683 38.000 -0.129 0.000 1.046 99 I HN 0.397 nan 8.210 nan 0.000 0.413 100 A N -0.459 122.396 122.820 0.057 0.000 2.014 100 A HA -0.242 4.118 4.320 0.067 0.000 0.218 100 A C 2.132 179.749 177.584 0.056 0.000 1.163 100 A CA 1.698 53.781 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 -0.104 120.310 120.400 0.023 0.000 2.234 101 D HA 0.049 4.729 4.640 0.067 0.000 0.205 101 D C 1.779 178.057 176.300 -0.037 0.000 0.962 101 D CA 1.114 55.117 54.000 0.003 0.000 0.855 101 D CB 0.084 40.889 40.800 0.009 0.000 0.951 101 D HN 0.342 nan 8.370 nan 0.000 0.500 102 A N -0.653 122.112 122.820 -0.091 0.000 2.044 102 A HA 0.117 4.477 4.320 0.067 0.000 0.213 102 A C 0.994 178.259 177.584 -0.532 0.000 1.169 102 A CA 0.182 52.026 52.037 -0.323 0.000 0.724 102 A CB -0.165 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 -1.122 118.875 119.950 0.079 0.000 2.735 103 F HA 0.418 4.984 4.527 0.065 0.000 0.308 103 F C 1.725 177.567 175.800 0.070 0.000 1.112 103 F CA 0.195 58.257 58.000 0.104 0.000 1.235 103 F CB 0.602 39.725 39.000 0.205 0.000 1.027 103 F HN 0.322 nan 8.300 nan 0.000 0.528 104 G N 0.820 109.706 108.800 0.145 0.000 2.609 104 G HA2 -0.293 3.707 3.960 0.067 0.000 0.235 104 G HA3 -0.293 3.707 3.960 0.067 0.000 0.235 104 G C 0.365 175.324 174.900 0.099 0.000 1.177 104 G CA 0.458 45.618 45.100 0.099 0.000 0.707 104 G HN 0.925 nan 8.290 nan 0.000 0.513 105 S N -1.683 114.102 115.700 0.141 0.000 2.578 105 S HA 0.568 5.078 4.470 0.067 0.000 0.272 105 S C 0.195 174.887 174.600 0.153 0.000 1.145 105 S CA 0.445 58.714 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 1.376 nan 8.310 nan 0.000 0.458 106 F N 1.742 121.681 119.950 -0.019 0.000 2.202 106 F HA -0.011 4.555 4.527 0.066 0.000 0.301 106 F C 1.702 177.503 175.800 0.002 0.000 1.082 106 F CA 1.996 59.968 58.000 -0.046 0.000 1.313 106 F CB -0.162 38.728 39.000 -0.182 0.000 1.024 106 F HN 0.743 nan 8.300 nan 0.000 0.495 107 D N 0.321 120.710 120.400 -0.018 0.000 2.144 107 D HA -0.133 4.547 4.640 0.067 0.000 0.200 107 D C 2.097 178.296 176.300 -0.169 0.000 0.978 107 D CA 1.096 55.006 54.000 -0.149 0.000 0.833 107 D CB -0.055 40.717 40.800 -0.048 0.000 0.961 107 D HN 0.367 nan 8.370 nan 0.000 0.470 108 K N -0.250 120.122 120.400 -0.048 0.000 2.155 108 K HA -0.081 4.279 4.320 0.067 0.000 0.203 108 K C 1.994 178.579 176.600 -0.024 0.000 1.052 108 K CA 0.322 56.605 56.287 -0.007 0.000 0.948 108 K CB -0.123 32.419 32.500 0.072 0.000 0.728 108 K HN 0.119 nan 8.250 nan 0.000 0.448 109 F N 2.071 121.893 119.950 -0.213 0.000 2.113 109 F HA -0.151 4.415 4.527 0.065 0.000 0.297 109 F C 2.265 177.826 175.800 -0.398 0.000 1.103 109 F CA 1.369 59.097 58.000 -0.453 0.000 1.248 109 F CB -0.229 38.439 39.000 -0.554 0.000 0.999 109 F HN -0.216 nan 8.300 nan 0.000 0.475 110 R N 0.554 120.614 120.500 -0.734 0.000 2.152 110 R HA -0.067 4.313 4.340 0.067 0.000 0.232 110 R C 2.142 178.194 176.300 -0.414 0.000 1.117 110 R CA 1.211 56.781 56.100 -0.884 0.000 0.981 110 R CB -0.551 29.038 30.300 -1.185 0.000 0.870 110 R HN 0.430 nan 8.270 nan 0.000 0.451 111 A N 0.220 122.878 122.820 -0.270 0.000 1.930 111 A HA -0.145 4.215 4.320 0.067 0.000 0.215 111 A C 2.051 179.621 177.584 -0.023 0.000 1.176 111 A CA 1.084 53.065 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 4.201 4.340 0.067 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 -0.300 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 0.934 120.690 119.950 -0.324 0.000 2.120 113 F HA -0.295 4.271 4.527 0.066 0.000 0.300 113 F C 2.410 178.197 175.800 -0.023 0.000 1.095 113 F CA 2.148 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 -0.326 118.849 119.070 0.174 0.000 2.353 114 H HA -0.120 4.476 4.556 0.067 0.000 0.300 114 H C 2.188 177.518 175.328 0.003 0.000 1.090 114 H CA 1.190 57.324 56.048 0.144 0.000 1.327 114 H CB -0.088 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 1.259 124.048 122.820 -0.051 0.000 1.877 115 A HA -0.102 4.258 4.320 0.067 0.000 0.216 115 A C 2.689 180.183 177.584 -0.149 0.000 1.186 115 A CA 1.724 53.691 52.037 -0.116 0.000 0.620 115 A CB -1.095 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 -0.398 122.333 122.820 -0.149 0.000 1.933 116 A HA 0.160 4.520 4.320 0.067 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 -0.639 122.021 122.820 -0.267 0.000 1.975 117 A HA 0.049 4.409 4.320 0.067 0.000 0.215 117 A C 2.236 179.696 177.584 -0.206 0.000 1.170 117 A CA 1.905 53.798 52.037 -0.240 0.000 0.656 117 A CB -0.954 17.878 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 -0.009 4.381 4.350 0.067 0.000 0.256 118 T C 1.247 175.849 174.700 -0.163 0.000 1.131 118 T CA 1.467 63.418 62.100 -0.248 0.000 1.074 118 T CB -0.556 68.092 68.868 -0.366 0.000 0.944 118 T HN 0.501 nan 8.240 nan 0.000 0.516 119 T N -0.617 113.859 114.554 -0.129 0.000 3.092 119 T HA 0.399 4.789 4.350 0.067 0.000 0.258 119 T C 0.435 175.090 174.700 -0.076 0.000 1.031 119 T CA -0.481 61.565 62.100 -0.090 0.000 0.925 119 T CB -0.438 68.389 68.868 -0.069 0.000 1.036 119 T HN 0.172 nan 8.240 nan 0.000 0.544 120 V N 2.424 122.294 119.914 -0.073 0.000 2.788 120 V HA 0.051 4.211 4.120 0.067 0.000 0.307 120 V C 0.509 176.522 176.094 -0.135 0.000 1.069 120 V CA 0.223 62.481 62.300 -0.070 0.000 1.173 120 V CB 0.349 32.148 31.823 -0.040 0.000 0.925 120 V HN 0.554 nan 8.190 nan 0.000 0.492 121 Q N 3.661 123.331 119.800 -0.216 0.000 2.673 121 Q HA 0.526 4.906 4.340 0.067 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 0.907 29.502 28.738 -0.238 0.000 1.312 121 Q HN 1.106 nan 8.270 nan 0.000 0.566 122 G N 0.196 108.860 108.800 -0.227 0.000 2.395 122 G HA2 -0.184 3.816 3.960 0.067 0.000 0.201 122 G HA3 -0.184 3.816 3.960 0.067 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 1.071 120.062 119.300 -0.515 0.000 2.376 123 C HA 1.013 5.513 4.460 0.067 0.000 0.335 123 C C 1.018 175.723 174.990 -0.474 0.000 1.229 123 C CA 0.734 59.267 59.018 -0.808 0.000 1.867 123 C CB 0.352 27.032 27.740 -1.766 0.000 2.319 123 C HN 2.073 nan 8.230 nan 0.000 0.515 124 G N 0.751 109.433 108.800 -0.197 0.000 2.428 124 G HA2 0.643 4.643 3.960 0.067 0.000 0.305 124 G HA3 0.643 4.643 3.960 0.067 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 5.477 4.660 0.077 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 -0.024 0.000 1.484 125 W HN 0.910 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 5.328 4.320 0.067 0.000 0.320 126 A C -1.107 176.386 177.584 -0.151 0.000 1.138 126 A CA -0.515 51.336 52.037 -0.309 0.000 0.790 126 A CB 0.827 19.309 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 5.048 4.320 0.067 0.000 0.300 127 A C -1.240 176.587 177.584 0.405 0.000 1.048 127 A CA -0.474 51.699 52.037 0.225 0.000 0.696 127 A CB 1.256 20.307 19.000 0.085 0.000 1.278 127 A HN 1.763 nan 8.150 nan 0.000 0.405 128 L N 1.904 123.456 121.223 0.549 0.000 2.295 128 L HA 0.865 5.245 4.340 0.067 0.000 0.285 128 L C 0.259 177.398 176.870 0.450 0.000 1.035 128 L CA 0.515 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 0.985 nan 8.230 nan 0.000 0.426 129 G N 3.569 112.660 108.800 0.486 0.000 2.725 129 G HA2 0.308 4.308 3.960 0.067 0.000 0.288 129 G HA3 0.308 4.308 3.960 0.067 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 0.450 0.000 0.859 129 G HN 0.730 nan 8.290 nan 0.000 0.479 130 W N 1.886 123.340 121.300 0.256 0.000 2.429 130 W HA 0.509 5.207 4.660 0.063 0.000 0.314 130 W C -1.482 175.154 176.519 0.195 0.000 1.062 130 W CA -0.606 56.877 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 4.781 4.640 0.067 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 1.659 42.335 40.800 -0.206 0.000 1.082 131 D HN 0.346 nan 8.370 nan 0.000 0.480 132 T N 1.713 116.075 114.554 -0.320 0.000 2.985 132 T HA -0.125 4.265 4.350 0.067 0.000 0.266 132 T C 1.744 176.377 174.700 -0.112 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 4.691 4.340 0.067 0.000 0.208 133 L C 2.343 179.163 176.870 -0.083 0.000 1.073 133 L CA 2.102 56.905 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 -1.835 106.879 108.800 -0.144 0.000 3.126 134 G HA2 0.019 4.019 3.960 0.067 0.000 0.224 134 G HA3 0.019 4.019 3.960 0.067 0.000 0.224 134 G C 0.155 174.925 174.900 -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 0.266 118.726 118.700 -0.401 0.000 2.671 135 N HA -0.164 4.616 4.740 0.067 0.000 0.261 135 N C -0.690 174.377 175.510 -0.737 0.000 1.053 135 N CA 0.773 53.435 53.050 -0.647 0.000 0.732 135 N CB -0.640 37.862 38.487 0.026 0.000 0.887 135 N HN 0.462 nan 8.380 nan 0.000 0.546 136 K N 0.355 120.176 120.400 -0.966 0.000 2.477 136 K HA 0.503 4.863 4.320 0.067 0.000 0.255 136 K C -0.735 175.712 176.600 -0.254 0.000 0.952 136 K CA -0.897 55.141 56.287 -0.415 0.000 0.826 136 K CB 2.237 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 3.447 124.728 121.223 0.096 0.000 2.276 137 L HA 0.482 4.862 4.340 0.067 0.000 0.286 137 L C -0.907 176.048 176.870 0.142 0.000 1.061 137 L CA -0.562 54.461 54.840 0.305 0.000 0.807 137 L CB 0.504 42.759 42.059 0.327 0.000 1.177 137 L HN 0.443 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 0.555 4.935 4.340 0.067 0.000 0.256 138 L C -0.767 176.141 176.870 0.064 0.000 1.010 138 L CA -0.565 54.310 54.840 0.059 0.000 0.826 138 L CB 2.925 44.794 42.059 -0.316 0.000 1.405 138 L HN 0.422 nan 8.230 nan 0.000 0.410 139 I N 1.075 121.639 120.570 -0.010 0.000 2.377 139 I HA 0.438 4.648 4.170 0.067 0.000 0.293 139 I C -1.033 174.907 176.117 -0.295 0.000 0.987 139 I CA -0.194 61.117 61.300 0.018 0.000 1.185 139 I CB 1.293 39.358 38.000 0.108 0.000 1.341 139 I HN 0.266 nan 8.210 nan 0.000 0.455 140 F N 3.261 123.265 119.950 0.090 0.000 2.579 140 F HA 0.440 5.014 4.527 0.079 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 40.537 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 4.841 4.340 0.067 0.000 0.247 141 Q C -1.527 174.528 176.000 0.091 0.000 1.044 141 Q CA -0.485 55.393 55.803 0.125 0.000 0.803 141 Q CB 1.295 30.111 28.738 0.130 0.000 1.190 141 Q HN 0.563 nan 8.270 nan 0.000 0.507 142 V N 4.807 124.830 119.914 0.182 0.000 2.572 142 V HA 0.089 4.249 4.120 0.067 0.000 0.291 142 V C -0.484 175.800 176.094 0.318 0.000 1.039 142 V CA -0.041 62.389 62.300 0.216 0.000 1.055 142 V CB -0.020 31.985 31.823 0.304 0.000 0.969 142 V HN 0.539 nan 8.190 nan 0.000 0.482 143 Y N 3.301 123.729 120.300 0.213 0.000 2.342 143 Y HA 0.456 5.046 4.550 0.068 0.000 0.334 143 Y C 0.792 176.830 175.900 0.230 0.000 1.067 143 Y CA -1.413 56.770 58.100 0.139 0.000 1.128 143 Y CB 0.550 39.035 38.460 0.043 0.000 1.200 143 Y HN 0.818 nan 8.280 nan 0.000 0.464 144 D N 0.094 120.721 120.400 0.378 0.000 4.230 144 D HA -0.321 4.359 4.640 0.067 0.000 0.138 144 D C 0.709 177.481 176.300 0.787 0.000 0.772 144 D CA 2.147 56.432 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 -0.422 119.014 119.070 0.609 0.000 3.580 145 H HA 0.135 4.729 4.556 0.063 0.000 0.245 145 H C 0.880 176.336 175.328 0.212 0.000 1.015 145 H CA 0.936 57.186 56.048 0.337 0.000 1.113 145 H CB 0.358 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 1.167 121.219 119.800 0.421 0.000 2.182 146 Q HA 0.278 4.658 4.340 0.067 0.000 0.270 146 Q C -0.686 175.313 176.000 -0.001 0.000 0.861 146 Q CA -0.193 55.770 55.803 0.267 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 1.021 115.554 114.554 -0.035 0.000 2.916 147 T HA 0.419 4.809 4.350 0.067 0.000 0.305 147 T C -0.423 173.974 174.700 -0.505 0.000 1.119 147 T CA -0.448 61.457 62.100 -0.325 0.000 1.008 147 T CB 1.176 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 0.576 118.883 118.700 -0.655 0.000 3.087 148 N HA -0.119 4.661 4.740 0.067 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 -0.800 0.000 1.096 148 N HN 0.699 nan 8.380 nan 0.000 0.552 149 F N -2.792 116.999 119.950 -0.265 0.000 2.703 149 F HA 0.759 5.314 4.527 0.047 0.000 0.308 149 F C -2.487 173.099 175.800 -0.356 0.000 1.126 149 F CA -1.779 55.940 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 -0.703 176.616 177.300 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 32.656 31.700 -0.023 0.000 1.006 151 L N 0.260 121.489 121.223 0.010 0.000 2.452 151 L HA 0.328 4.708 4.340 0.067 0.000 0.267 151 L C 1.631 178.513 176.870 0.020 0.000 1.188 151 L CA 0.777 55.635 54.840 0.030 0.000 0.821 151 L CB -0.313 41.752 42.059 0.011 0.000 1.102 151 L HN 0.852 nan 8.230 nan 0.000 0.470 152 G N 2.517 111.331 108.800 0.022 0.000 2.168 152 G HA2 -0.254 3.746 3.960 0.067 0.000 0.257 152 G HA3 -0.254 3.746 3.960 0.067 0.000 0.257 152 G C 0.166 175.079 174.900 0.021 0.000 0.997 152 G CA -0.408 44.705 45.100 0.021 0.000 0.708 152 G HN 0.326 nan 8.290 nan 0.000 0.520 153 I N 1.236 121.800 120.570 -0.010 0.000 2.395 153 I HA 0.268 4.478 4.170 0.067 0.000 0.289 153 I C 0.928 177.061 176.117 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 4.409 4.120 0.067 0.000 0.272 154 V C -2.091 174.094 176.094 0.152 0.000 1.043 154 V CA -1.646 60.745 62.300 0.151 0.000 0.915 154 V CB 0.932 32.900 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 2.082 123.411 121.223 0.177 0.000 2.519 156 L HA 0.347 4.727 4.340 0.067 0.000 0.194 156 L C 0.628 177.601 176.870 0.171 0.000 1.072 156 L CA 0.279 55.236 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 0.539 121.896 121.223 0.224 0.000 2.431 157 L HA 0.645 5.025 4.340 0.067 0.000 0.266 157 L C -1.521 175.556 176.870 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 0.179 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 5.036 4.340 0.067 0.000 0.262 158 L C -1.578 175.603 176.870 0.518 0.000 1.006 158 L CA -1.011 54.084 54.840 0.425 0.000 0.818 158 L CB 2.261 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 1.642 123.080 121.223 0.359 0.000 2.406 159 L HA 0.444 4.824 4.340 0.067 0.000 0.270 159 L C -0.752 175.950 176.870 -0.281 0.000 0.982 159 L CA -0.212 54.560 54.840 -0.113 0.000 0.843 159 L CB 1.314 43.039 42.059 -0.557 0.000 1.225 159 L HN 0.433 nan 8.230 nan 0.000 0.412 160 D N 5.392 125.186 120.400 -1.010 0.000 2.363 160 D HA 0.079 4.759 4.640 0.067 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 -1.750 0.000 0.907 160 D CB 0.792 40.250 40.800 -2.236 0.000 1.107 160 D HN 0.519 nan 8.370 nan 0.000 0.495 161 M N 2.744 122.021 119.600 -0.537 0.000 2.428 161 M HA 0.097 4.617 4.480 0.067 0.000 0.239 161 M C -0.240 176.027 176.300 -0.054 0.000 1.121 161 M CA -0.362 54.850 55.300 -0.147 0.000 1.019 161 M CB -0.613 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 1.811 122.742 121.300 -0.615 0.000 2.137 162 W HA 0.073 4.771 4.660 0.063 0.000 0.344 162 W C 1.573 177.627 176.519 -0.774 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 0.183 120.061 120.200 -0.536 0.000 2.160 163 E HA -0.289 4.101 4.350 0.067 0.000 0.195 163 E C 1.948 178.037 176.600 -0.852 0.000 0.991 163 E CA 1.714 57.588 56.400 -0.876 0.000 0.810 163 E CB -0.286 29.089 29.700 -0.543 0.000 0.742 163 E HN 0.628 nan 8.360 nan 0.000 0.466 164 H N -0.887 117.915 119.070 -0.447 0.000 2.543 164 H HA 0.112 4.707 4.556 0.064 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 -0.509 0.000 1.373 164 H HN 0.115 nan 8.280 nan 0.000 0.580 165 A N 0.660 123.133 122.820 -0.578 0.000 2.208 165 A HA 0.115 4.475 4.320 0.067 0.000 0.209 165 A C 1.080 178.394 177.584 -0.450 0.000 1.161 165 A CA 0.549 52.287 52.037 -0.498 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 4.851 4.527 0.066 0.000 0.395 166 F C 0.944 176.749 175.800 0.008 0.000 1.103 166 F CA -0.826 57.004 58.000 -0.285 0.000 0.950 166 F CB -0.360 38.162 39.000 -0.797 0.000 1.495 166 F HN -0.050 nan 8.300 nan 0.000 0.521 167 Y N 1.868 121.888 120.300 -0.467 0.000 2.165 167 Y HA -0.136 4.454 4.550 0.067 0.000 0.286 167 Y C 2.165 178.067 175.900 0.003 0.000 1.155 167 Y CA 2.448 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 0.209 nan 8.280 nan 0.000 0.513 168 L N -0.273 121.017 121.223 0.112 0.000 2.042 168 L HA -0.283 4.097 4.340 0.067 0.000 0.210 168 L C 2.583 179.469 176.870 0.026 0.000 1.076 168 L CA 2.183 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 -1.243 118.584 119.800 0.046 0.000 2.324 169 Q HA -0.107 4.273 4.340 0.067 0.000 0.207 169 Q C 1.696 177.564 176.000 -0.221 0.000 0.928 169 Q CA 0.780 56.529 55.803 -0.089 0.000 0.890 169 Q CB 0.086 28.756 28.738 -0.112 0.000 1.001 169 Q HN 0.489 nan 8.270 nan 0.000 0.517 170 Y N 0.537 120.883 120.300 0.076 0.000 2.462 170 Y HA 0.262 4.852 4.550 0.067 0.000 0.261 170 Y C 0.674 176.531 175.900 -0.072 0.000 1.146 170 Y CA 0.056 58.191 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 0.120 120.422 120.400 -0.164 0.000 1.844 171 K HA -0.336 4.024 4.320 0.067 0.000 0.160 171 K C 0.924 177.135 176.600 -0.647 0.000 1.448 171 K CA 1.748 57.597 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 4.755 4.740 0.067 0.000 0.184 172 N C 0.382 175.949 175.510 0.095 0.000 1.106 172 N CA 0.963 54.059 53.050 0.077 0.000 0.892 172 N CB 0.228 38.789 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 4.112 4.120 0.067 0.000 0.329 173 V C 2.044 178.111 176.094 -0.046 0.000 1.688 173 V CA 0.086 62.418 62.300 0.053 0.000 1.686 173 V CB -1.102 30.784 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 4.210 4.320 0.067 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 -0.599 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 -0.205 3.955 4.120 0.067 0.000 0.250 175 V C 1.685 177.800 176.094 0.034 0.000 1.058 175 V CA 2.057 64.348 62.300 -0.015 0.000 1.064 175 V CB -0.443 31.406 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 4.523 4.640 0.067 0.000 0.198 176 D C 1.861 178.021 176.300 -0.233 0.000 0.982 176 D CA 1.178 55.184 54.000 0.010 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 1.745 121.220 119.950 -0.791 0.000 2.161 177 F HA -0.139 4.427 4.527 0.065 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 -0.217 38.162 39.000 -1.036 0.000 1.010 177 F HN -0.069 nan 8.300 nan 0.000 0.485 178 A N -0.273 122.335 122.820 -0.353 0.000 2.067 178 A HA -0.124 4.236 4.320 0.067 0.000 0.219 178 A C 2.227 179.808 177.584 -0.004 0.000 1.158 178 A CA 1.510 53.409 52.037 -0.230 0.000 0.661 178 A CB -0.586 18.408 19.000 -0.010 0.000 0.801 178 A HN 0.491 nan 8.150 nan 0.000 0.452 179 K N -0.787 119.636 120.400 0.038 0.000 2.128 179 K HA 0.190 4.550 4.320 0.067 0.000 0.202 179 K C 2.239 178.935 176.600 0.159 0.000 1.050 179 K CA 0.720 57.108 56.287 0.169 0.000 0.966 179 K CB -0.146 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 0.921 123.767 122.820 0.044 0.000 1.978 180 A HA -0.195 4.165 4.320 0.067 0.000 0.220 180 A C 1.904 179.485 177.584 -0.005 0.000 1.170 180 A CA 1.186 53.291 52.037 0.114 0.000 0.636 180 A CB -0.740 18.377 19.000 0.196 0.000 0.810 180 A HN 0.447 nan 8.150 nan 0.000 0.448 181 F N -0.461 119.271 119.950 -0.363 0.000 2.126 181 F HA -0.227 4.340 4.527 0.067 0.000 0.299 181 F C 1.813 177.376 175.800 -0.394 0.000 1.096 181 F CA 1.754 59.465 58.000 -0.481 0.000 1.255 181 F CB -0.619 37.957 39.000 -0.708 0.000 0.997 181 F HN 0.392 nan 8.300 nan 0.000 0.479 182 W N 0.951 122.114 121.300 -0.228 0.000 2.389 182 W HA -0.200 4.500 4.660 0.068 0.000 0.267 182 W C 1.921 178.280 176.519 -0.266 0.000 1.219 182 W CA 0.779 57.968 57.345 -0.259 0.000 1.189 182 W CB -0.654 28.811 29.460 0.007 0.000 1.129 182 W HN 0.046 nan 8.180 nan 0.000 0.581 183 N N -0.155 118.447 118.700 -0.163 0.000 2.416 183 N HA -0.074 4.706 4.740 0.067 0.000 0.177 183 N C 1.540 176.808 175.510 -0.404 0.000 1.036 183 N CA 1.579 54.448 53.050 -0.300 0.000 0.901 183 N CB -0.312 37.779 38.487 -0.661 0.000 0.976 183 N HN 0.240 nan 8.380 nan 0.000 0.444 184 V N -2.336 117.291 119.914 -0.479 0.000 3.427 184 V HA 0.303 4.463 4.120 0.067 0.000 0.305 184 V C 0.621 176.411 176.094 -0.508 0.000 1.412 184 V CA -0.382 61.653 62.300 -0.442 0.000 1.086 184 V CB -0.281 31.318 31.823 -0.373 0.000 0.964 184 V HN -0.259 nan 8.190 nan 0.000 0.439 185 V N 3.072 122.588 119.914 -0.663 0.000 2.655 185 V HA 0.159 4.319 4.120 0.067 0.000 0.300 185 V C 0.713 176.477 176.094 -0.550 0.000 1.044 185 V CA 0.444 62.265 62.300 -0.798 0.000 1.095 185 V CB 0.758 31.942 31.823 -1.065 0.000 0.952 185 V HN 0.683 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 4.928 4.740 0.067 0.000 0.243 186 N C 0.484 175.885 175.510 -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 38.496 38.487 -0.078 0.000 1.256 186 N HN 0.656 nan 8.380 nan 0.000 0.508 187 W N 2.156 123.443 121.300 -0.020 0.000 2.389 187 W HA -0.119 4.582 4.660 0.069 0.000 0.267 187 W C 1.989 178.507 176.519 -0.001 0.000 1.219 187 W CA 0.761 58.099 57.345 -0.011 0.000 1.189 187 W CB -0.090 29.343 29.460 -0.044 0.000 1.129 187 W HN 0.614 nan 8.180 nan 0.000 0.581 188 A N -0.307 122.618 122.820 0.175 0.000 2.014 188 A HA -0.177 4.183 4.320 0.067 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 -0.668 18.383 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 4.583 4.640 0.067 0.000 0.203 189 D C 1.837 178.190 176.300 0.088 0.000 0.977 189 D CA 1.509 55.551 54.000 0.069 0.000 0.844 189 D CB -0.018 40.813 40.800 0.051 0.000 1.002 189 D HN 0.085 nan 8.370 nan 0.000 0.461 190 V N 0.534 120.499 119.914 0.086 0.000 2.252 190 V HA -0.313 3.847 4.120 0.067 0.000 0.249 190 V C 2.596 178.807 176.094 0.196 0.000 1.056 190 V CA 2.089 64.469 62.300 0.134 0.000 1.022 190 V CB -0.872 31.030 31.823 0.132 0.000 0.641 190 V HN 0.316 nan 8.190 nan 0.000 0.445 191 Q N -0.271 119.659 119.800 0.217 0.000 2.112 191 Q HA -0.256 4.124 4.340 0.067 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 28.503 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 4.317 4.470 0.067 0.000 0.223 192 S C 1.799 176.435 174.600 0.060 0.000 1.032 192 S CA 1.242 59.487 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 -0.869 119.682 120.500 0.085 0.000 2.096 193 R HA -0.096 4.284 4.340 0.067 0.000 0.235 193 R C 2.326 178.662 176.300 0.061 0.000 1.127 193 R CA 1.668 57.811 56.100 0.072 0.000 0.968 193 R CB -0.717 29.641 30.300 0.097 0.000 0.861 193 R HN 0.640 nan 8.270 nan 0.000 0.440 194 Y N 1.636 121.924 120.300 -0.019 0.000 2.242 194 Y HA -0.098 4.492 4.550 0.065 0.000 0.291 194 Y C 2.318 178.108 175.900 -0.184 0.000 1.137 194 Y CA 0.856 58.898 58.100 -0.097 0.000 1.181 194 Y CB -0.389 38.044 38.460 -0.045 0.000 0.989 194 Y HN 0.030 nan 8.280 nan 0.000 0.527 195 A N 0.595 123.282 122.820 -0.222 0.000 1.902 195 A HA -0.101 4.259 4.320 0.067 0.000 0.217 195 A C 2.431 179.849 177.584 -0.277 0.000 1.181 195 A CA 2.024 53.893 52.037 -0.281 0.000 0.623 195 A CB -1.446 17.498 19.000 -0.094 0.000 0.818 195 A HN 0.594 nan 8.150 nan 0.000 0.443 196 A N -0.468 122.246 122.820 -0.177 0.000 1.929 196 A HA 0.296 4.656 4.320 0.067 0.000 0.216 196 A C 2.447 179.925 177.584 -0.176 0.000 1.176 196 A CA 1.702 53.660 52.037 -0.133 0.000 0.628 196 A CB -0.827 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 4.312 4.320 0.067 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 -0.284 0.000 0.627 197 A CB -1.217 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 -2.391 111.691 114.554 -0.787 0.000 3.194 198 T HA 0.238 4.628 4.350 0.067 0.000 0.251 198 T C 0.827 175.315 174.700 -0.353 0.000 1.132 198 T CA 0.583 62.231 62.100 -0.752 0.000 1.028 198 T CB -0.181 68.047 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 -0.242 0.000 2.498 199 S HA 0.000 4.510 4.470 0.067 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