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 1ids_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEYTLPDLDW DYGALEPHIS GQINELHHSK HHATYVKGAN DAVAKLEEAR DATA SEQUENCE AKEDHSAILL NEKNLAFNLA GHVNHTIWWK NLSPNGGDKP TGELAAAIAD DATA SEQUENCE AFGSFDKFRA QFHAAATTVQ GSGWAALGWD TLGNKLLIFQ 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 0.000 177.478 177.584 -0.177 0.000 1.274 2 A CA 0.000 51.972 52.037 -0.108 0.000 0.836 2 A CB 0.000 18.956 19.000 -0.074 0.000 0.831 3 E N -0.694 119.426 120.200 -0.134 0.000 2.322 3 E HA 0.500 4.851 4.350 0.001 0.000 0.257 3 E C -1.406 175.086 176.600 -0.180 0.000 1.155 3 E CA -0.333 55.983 56.400 -0.141 0.000 0.936 3 E CB 0.492 30.167 29.700 -0.043 0.000 1.130 3 E HN 0.424 nan 8.360 nan 0.000 0.465 4 Y N 0.683 120.989 120.300 0.010 0.000 2.299 4 Y HA 0.183 4.734 4.550 0.001 0.000 0.326 4 Y C 0.671 176.532 175.900 -0.065 0.000 1.164 4 Y CA -0.241 57.872 58.100 0.021 0.000 1.234 4 Y CB 1.348 39.795 38.460 -0.021 0.000 1.219 4 Y HN 0.368 nan 8.280 nan 0.000 0.497 5 T N 0.639 115.271 114.554 0.131 0.000 2.924 5 T HA 0.503 4.854 4.350 0.001 0.000 0.291 5 T C -1.053 173.624 174.700 -0.037 0.000 1.045 5 T CA -1.043 61.065 62.100 0.012 0.000 1.015 5 T CB 1.567 70.455 68.868 0.034 0.000 1.103 5 T HN 0.402 nan 8.240 nan 0.000 0.496 6 L N 3.866 125.009 121.223 -0.134 0.000 2.325 6 L HA 0.419 4.759 4.340 0.001 0.000 0.284 6 L C -2.090 174.736 176.870 -0.073 0.000 1.089 6 L CA -1.673 53.016 54.840 -0.252 0.000 0.836 6 L CB -0.094 41.763 42.059 -0.336 0.000 1.184 6 L HN 0.511 nan 8.230 nan 0.000 0.444 7 P HA 0.173 nan 4.420 nan 0.000 0.274 7 P C -1.074 176.277 177.300 0.085 0.000 1.237 7 P CA -0.339 62.821 63.100 0.100 0.000 0.793 7 P CB 0.752 32.579 31.700 0.211 0.000 0.977 8 D N 0.059 120.448 120.400 -0.018 0.000 2.283 8 D HA 0.285 4.926 4.640 0.001 0.000 0.248 8 D C 0.161 176.250 176.300 -0.352 0.000 1.072 8 D CA -0.283 53.627 54.000 -0.150 0.000 0.929 8 D CB 0.466 41.180 40.800 -0.144 0.000 1.182 8 D HN 0.193 nan 8.370 nan 0.000 0.433 9 L N 1.475 122.293 121.223 -0.674 0.000 2.436 9 L HA 0.164 4.504 4.340 0.001 0.000 0.265 9 L C 0.690 177.116 176.870 -0.741 0.000 1.168 9 L CA -0.228 54.034 54.840 -0.964 0.000 0.815 9 L CB 0.608 41.829 42.059 -1.397 0.000 1.109 9 L HN 0.413 nan 8.230 nan 0.000 0.462 10 D N 0.871 120.752 120.400 -0.865 0.000 2.325 10 D HA 0.105 4.746 4.640 0.001 0.000 0.225 10 D C -0.449 175.702 176.300 -0.248 0.000 1.096 10 D CA 0.447 54.196 54.000 -0.419 0.000 0.844 10 D CB 0.252 40.959 40.800 -0.155 0.000 0.925 10 D HN 0.342 nan 8.370 nan 0.000 0.513 11 W N -0.524 120.706 121.300 -0.117 0.000 3.005 11 W HA 0.306 4.966 4.660 0.001 0.000 0.343 11 W C -0.732 175.686 176.519 -0.167 0.000 1.243 11 W CA -1.000 56.285 57.345 -0.100 0.000 1.186 11 W CB -0.094 29.342 29.460 -0.040 0.000 1.453 11 W HN -0.297 nan 8.180 nan 0.000 0.575 12 D N 0.036 120.553 120.400 0.196 0.000 2.399 12 D HA 0.058 4.699 4.640 0.001 0.000 0.241 12 D C 0.934 177.381 176.300 0.245 0.000 1.133 12 D CA 0.171 54.201 54.000 0.050 0.000 0.890 12 D CB 0.842 41.680 40.800 0.063 0.000 1.201 12 D HN 0.225 nan 8.370 nan 0.000 0.432 13 Y N 1.739 122.142 120.300 0.171 0.000 2.181 13 Y HA -0.054 4.496 4.550 0.001 0.000 0.284 13 Y C 2.381 178.422 175.900 0.235 0.000 1.179 13 Y CA 1.621 59.848 58.100 0.212 0.000 1.179 13 Y CB -0.586 37.950 38.460 0.126 0.000 0.973 13 Y HN 0.575 nan 8.280 nan 0.000 0.519 14 G N -1.656 107.334 108.800 0.316 0.000 3.284 14 G HA2 0.276 4.236 3.960 0.001 0.000 0.236 14 G HA3 0.276 4.236 3.960 0.001 0.000 0.236 14 G C 1.570 176.553 174.900 0.138 0.000 1.158 14 G CA 0.407 45.631 45.100 0.207 0.000 0.774 14 G HN 0.401 nan 8.290 nan 0.000 0.545 15 A N 0.282 123.185 122.820 0.139 0.000 2.119 15 A HA 0.219 4.540 4.320 0.001 0.000 0.217 15 A C 1.980 179.530 177.584 -0.057 0.000 1.153 15 A CA 0.510 52.570 52.037 0.039 0.000 0.692 15 A CB -0.111 18.924 19.000 0.059 0.000 0.799 15 A HN 0.382 nan 8.150 nan 0.000 0.458 16 L N -0.149 121.040 121.223 -0.057 0.000 2.592 16 L HA 0.103 4.444 4.340 0.001 0.000 0.227 16 L C 0.172 177.092 176.870 0.083 0.000 1.127 16 L CA -0.170 54.645 54.840 -0.041 0.000 0.884 16 L CB -0.315 41.697 42.059 -0.079 0.000 1.065 16 L HN 0.376 nan 8.230 nan 0.000 0.457 17 E N 2.177 122.411 120.200 0.056 0.000 2.415 17 E HA 0.013 4.363 4.350 0.001 0.000 0.262 17 E C -1.508 175.024 176.600 -0.113 0.000 1.038 17 E CA -1.081 55.325 56.400 0.010 0.000 0.921 17 E CB 0.651 30.364 29.700 0.023 0.000 0.950 17 E HN 0.033 nan 8.360 nan 0.000 0.438 18 P HA 0.067 nan 4.420 nan 0.000 0.261 18 P C 0.401 177.625 177.300 -0.127 0.000 1.352 18 P CA 0.303 63.300 63.100 -0.172 0.000 0.891 18 P CB 0.265 31.854 31.700 -0.186 0.000 1.383 19 H N 0.413 119.574 119.070 0.151 0.000 2.357 19 H HA 0.152 4.708 4.556 0.001 0.000 0.301 19 H C 0.858 176.412 175.328 0.377 0.000 1.082 19 H CA 0.982 57.173 56.048 0.238 0.000 1.342 19 H CB 0.322 30.168 29.762 0.141 0.000 1.389 19 H HN 0.219 nan 8.280 nan 0.000 0.511 20 I N 1.545 122.361 120.570 0.411 0.000 2.500 20 I HA 0.049 4.220 4.170 0.001 0.000 0.286 20 I C -0.016 176.279 176.117 0.296 0.000 1.063 20 I CA -0.673 60.891 61.300 0.441 0.000 1.062 20 I CB 1.986 40.287 38.000 0.501 0.000 1.223 20 I HN 0.031 nan 8.210 nan 0.000 0.435 21 S N 3.706 119.553 115.700 0.245 0.000 2.568 21 S HA 0.101 4.572 4.470 0.001 0.000 0.282 21 S C 1.367 176.094 174.600 0.211 0.000 1.338 21 S CA 0.148 58.451 58.200 0.172 0.000 1.045 21 S CB 1.442 64.707 63.200 0.109 0.000 0.873 21 S HN 0.855 nan 8.310 nan 0.000 0.516 22 G N 1.094 110.002 108.800 0.180 0.000 2.443 22 G HA2 -0.175 3.785 3.960 0.001 0.000 0.219 22 G HA3 -0.175 3.785 3.960 0.001 0.000 0.219 22 G C 1.278 176.267 174.900 0.149 0.000 1.131 22 G CA 0.764 45.991 45.100 0.211 0.000 0.775 22 G HN 0.824 nan 8.290 nan 0.000 0.547 23 Q N -0.308 119.561 119.800 0.115 0.000 2.046 23 Q HA -0.012 4.328 4.340 0.001 0.000 0.200 23 Q C 2.521 178.575 176.000 0.090 0.000 0.975 23 Q CA 1.041 56.889 55.803 0.076 0.000 0.836 23 Q CB -0.174 28.604 28.738 0.066 0.000 0.896 23 Q HN 0.539 nan 8.270 nan 0.000 0.428 24 I N 1.026 121.686 120.570 0.149 0.000 2.226 24 I HA -0.287 3.884 4.170 0.001 0.000 0.245 24 I C 1.917 178.224 176.117 0.317 0.000 1.100 24 I CA 0.703 62.122 61.300 0.199 0.000 1.374 24 I CB -0.283 37.845 38.000 0.214 0.000 1.057 24 I HN 0.263 nan 8.210 nan 0.000 0.413 25 N N 0.608 119.518 118.700 0.351 0.000 2.120 25 N HA -0.242 4.498 4.740 0.001 0.000 0.188 25 N C 1.774 177.269 175.510 -0.026 0.000 1.024 25 N CA 1.422 54.727 53.050 0.426 0.000 0.852 25 N CB -0.266 38.530 38.487 0.515 0.000 1.003 25 N HN 0.441 nan 8.380 nan 0.000 0.424 26 E N 0.601 120.547 120.200 -0.424 0.000 2.047 26 E HA -0.058 4.292 4.350 0.001 0.000 0.191 26 E C 2.120 178.586 176.600 -0.224 0.000 0.987 26 E CA 0.609 56.505 56.400 -0.841 0.000 0.799 26 E CB -0.079 29.264 29.700 -0.594 0.000 0.752 26 E HN 0.215 nan 8.360 nan 0.000 0.449 27 L N 0.034 121.242 121.223 -0.024 0.000 1.989 27 L HA -0.229 4.111 4.340 0.001 0.000 0.211 27 L C 2.673 179.692 176.870 0.249 0.000 1.071 27 L CA 1.857 56.739 54.840 0.070 0.000 0.749 27 L CB -0.613 41.512 42.059 0.111 0.000 0.890 27 L HN 0.379 nan 8.230 nan 0.000 0.431 28 H N -1.576 117.665 119.070 0.285 0.000 2.289 28 H HA -0.259 4.298 4.556 0.001 0.000 0.296 28 H C 2.436 178.064 175.328 0.500 0.000 1.091 28 H CA 1.913 58.213 56.048 0.420 0.000 1.274 28 H CB 0.151 30.268 29.762 0.591 0.000 1.364 28 H HN 0.373 nan 8.280 nan 0.000 0.490 29 H N -0.299 119.051 119.070 0.466 0.000 2.276 29 H HA -0.100 4.456 4.556 0.000 0.000 0.307 29 H C 2.582 177.983 175.328 0.123 0.000 1.061 29 H CA 1.672 57.889 56.048 0.283 0.000 1.336 29 H CB -0.090 29.590 29.762 -0.136 0.000 1.396 29 H HN 0.433 nan 8.280 nan 0.000 0.503 30 S N 0.038 115.749 115.700 0.019 0.000 2.423 30 S HA -0.047 4.423 4.470 0.001 0.000 0.231 30 S C 1.731 176.255 174.600 -0.127 0.000 1.014 30 S CA 0.747 58.898 58.200 -0.081 0.000 0.965 30 S CB 0.148 63.356 63.200 0.013 0.000 0.785 30 S HN 0.292 nan 8.310 nan 0.000 0.495 31 K N 0.284 120.610 120.400 -0.124 0.000 2.267 31 K HA 0.252 4.572 4.320 0.001 0.000 0.213 31 K C 2.178 178.580 176.600 -0.331 0.000 1.060 31 K CA 0.734 56.871 56.287 -0.250 0.000 0.935 31 K CB -1.050 31.242 32.500 -0.347 0.000 1.096 31 K HN 0.417 nan 8.250 nan 0.000 0.468 32 H N 0.773 119.717 119.070 -0.209 0.000 2.270 32 H HA -0.116 4.441 4.556 0.000 0.000 0.299 32 H C 2.242 177.286 175.328 -0.473 0.000 1.077 32 H CA 1.860 57.667 56.048 -0.402 0.000 1.294 32 H CB -0.437 29.073 29.762 -0.420 0.000 1.371 32 H HN 0.432 nan 8.280 nan 0.000 0.491 33 H N 0.372 119.316 119.070 -0.210 0.000 2.352 33 H HA -0.115 4.441 4.556 0.000 0.000 0.299 33 H C 2.281 177.511 175.328 -0.164 0.000 1.097 33 H CA 0.973 56.932 56.048 -0.149 0.000 1.311 33 H CB 0.194 29.997 29.762 0.070 0.000 1.377 33 H HN 0.361 nan 8.280 nan 0.000 0.504 34 A N -0.272 122.477 122.820 -0.119 0.000 1.908 34 A HA -0.199 4.121 4.320 0.001 0.000 0.218 34 A C 2.460 179.943 177.584 -0.169 0.000 1.181 34 A CA 2.124 54.039 52.037 -0.203 0.000 0.627 34 A CB -1.007 17.864 19.000 -0.214 0.000 0.818 34 A HN 0.511 nan 8.150 nan 0.000 0.445 35 T N -1.182 113.234 114.554 -0.231 0.000 2.788 35 T HA -0.122 4.229 4.350 0.001 0.000 0.268 35 T C 1.681 176.290 174.700 -0.153 0.000 1.044 35 T CA 1.700 63.663 62.100 -0.228 0.000 1.139 35 T CB -0.416 68.245 68.868 -0.345 0.000 0.867 35 T HN 0.569 nan 8.240 nan 0.000 0.454 36 Y N 0.855 121.129 120.300 -0.042 0.000 2.242 36 Y HA -0.010 4.540 4.550 0.000 0.000 0.291 36 Y C 2.507 178.342 175.900 -0.109 0.000 1.137 36 Y CA -0.364 57.693 58.100 -0.073 0.000 1.181 36 Y CB -1.130 37.257 38.460 -0.123 0.000 0.989 36 Y HN 0.022 nan 8.280 nan 0.000 0.527 37 V N 0.364 120.262 119.914 -0.026 0.000 2.343 37 V HA -0.301 3.819 4.120 0.001 0.000 0.247 37 V C 2.384 178.414 176.094 -0.106 0.000 1.051 37 V CA 2.273 64.424 62.300 -0.248 0.000 1.036 37 V CB -0.546 31.069 31.823 -0.346 0.000 0.654 37 V HN 0.329 nan 8.190 nan 0.000 0.451 38 K N 0.497 120.860 120.400 -0.061 0.000 2.103 38 K HA -0.059 4.262 4.320 0.001 0.000 0.204 38 K C 2.093 178.708 176.600 0.025 0.000 1.052 38 K CA 1.558 57.835 56.287 -0.018 0.000 0.945 38 K CB -0.599 31.881 32.500 -0.032 0.000 0.722 38 K HN 0.404 nan 8.250 nan 0.000 0.443 39 G N 0.154 108.980 108.800 0.045 0.000 2.422 39 G HA2 -0.216 3.744 3.960 0.001 0.000 0.218 39 G HA3 -0.216 3.744 3.960 0.001 0.000 0.218 39 G C 1.557 176.512 174.900 0.092 0.000 1.140 39 G CA 0.741 45.899 45.100 0.097 0.000 0.775 39 G HN 0.431 nan 8.290 nan 0.000 0.545 40 A N 1.059 123.906 122.820 0.045 0.000 1.897 40 A HA -0.007 4.314 4.320 0.001 0.000 0.215 40 A C 2.264 179.925 177.584 0.128 0.000 1.181 40 A CA 1.608 53.650 52.037 0.009 0.000 0.620 40 A CB -0.331 18.534 19.000 -0.226 0.000 0.821 40 A HN 0.311 nan 8.150 nan 0.000 0.443 41 N N 0.468 119.263 118.700 0.158 0.000 2.188 41 N HA -0.111 4.630 4.740 0.001 0.000 0.184 41 N C 1.046 176.628 175.510 0.119 0.000 1.018 41 N CA 1.413 54.577 53.050 0.189 0.000 0.858 41 N CB -0.365 38.203 38.487 0.135 0.000 0.989 41 N HN 0.399 nan 8.380 nan 0.000 0.426 42 D N 0.708 121.163 120.400 0.091 0.000 2.117 42 D HA -0.007 4.634 4.640 0.001 0.000 0.198 42 D C 1.821 178.173 176.300 0.086 0.000 0.982 42 D CA 1.046 55.091 54.000 0.075 0.000 0.828 42 D CB -0.266 40.574 40.800 0.068 0.000 0.967 42 D HN 0.199 nan 8.370 nan 0.000 0.464 43 A N 0.355 123.235 122.820 0.101 0.000 1.902 43 A HA -0.139 4.181 4.320 0.001 0.000 0.217 43 A C 2.479 180.128 177.584 0.108 0.000 1.181 43 A CA 1.251 53.351 52.037 0.105 0.000 0.623 43 A CB -0.751 18.318 19.000 0.114 0.000 0.818 43 A HN 0.154 nan 8.150 nan 0.000 0.443 44 V N -0.251 119.739 119.914 0.127 0.000 2.407 44 V HA -0.229 3.892 4.120 0.001 0.000 0.248 44 V C 2.998 179.147 176.094 0.093 0.000 1.055 44 V CA 1.861 64.237 62.300 0.128 0.000 1.049 44 V CB -1.112 30.813 31.823 0.171 0.000 0.662 44 V HN 0.626 nan 8.190 nan 0.000 0.455 45 A N -0.688 122.180 122.820 0.081 0.000 1.873 45 A HA -0.153 4.167 4.320 0.001 0.000 0.215 45 A C 2.322 179.938 177.584 0.053 0.000 1.186 45 A CA 1.400 53.472 52.037 0.058 0.000 0.616 45 A CB -0.419 18.611 19.000 0.049 0.000 0.823 45 A HN 0.345 nan 8.150 nan 0.000 0.442 46 K N -0.240 120.195 120.400 0.059 0.000 2.103 46 K HA -0.052 4.268 4.320 0.001 0.000 0.207 46 K C 1.870 178.506 176.600 0.060 0.000 1.048 46 K CA 1.098 57.417 56.287 0.053 0.000 0.930 46 K CB -0.532 32.003 32.500 0.059 0.000 0.716 46 K HN 0.542 nan 8.250 nan 0.000 0.444 47 L N 0.755 122.027 121.223 0.081 0.000 2.141 47 L HA -0.165 4.175 4.340 0.001 0.000 0.209 47 L C 2.236 179.162 176.870 0.093 0.000 1.094 47 L CA 1.119 56.023 54.840 0.107 0.000 0.763 47 L CB -0.225 41.902 42.059 0.113 0.000 0.908 47 L HN 0.228 nan 8.230 nan 0.000 0.437 48 E N -0.179 120.061 120.200 0.067 0.000 2.047 48 E HA -0.275 4.075 4.350 0.001 0.000 0.191 48 E C 1.987 178.604 176.600 0.027 0.000 0.987 48 E CA 1.232 57.661 56.400 0.049 0.000 0.799 48 E CB -0.025 29.699 29.700 0.039 0.000 0.752 48 E HN 0.473 nan 8.360 nan 0.000 0.449 49 E N 0.929 121.141 120.200 0.018 0.000 2.077 49 E HA -0.195 4.155 4.350 0.001 0.000 0.193 49 E C 2.057 178.636 176.600 -0.036 0.000 0.989 49 E CA 1.016 57.414 56.400 -0.003 0.000 0.800 49 E CB -0.057 29.645 29.700 0.004 0.000 0.746 49 E HN 0.197 nan 8.360 nan 0.000 0.452 50 A N 1.233 124.028 122.820 -0.042 0.000 1.902 50 A HA -0.173 4.148 4.320 0.001 0.000 0.217 50 A C 2.203 179.618 177.584 -0.282 0.000 1.181 50 A CA 1.525 53.468 52.037 -0.157 0.000 0.623 50 A CB -0.461 18.487 19.000 -0.086 0.000 0.818 50 A HN 0.189 nan 8.150 nan 0.000 0.443 51 R N -0.798 119.642 120.500 -0.100 0.000 2.092 51 R HA -0.009 4.332 4.340 0.001 0.000 0.231 51 R C 2.457 178.735 176.300 -0.036 0.000 1.119 51 R CA 1.027 57.114 56.100 -0.023 0.000 0.970 51 R CB -0.357 29.999 30.300 0.092 0.000 0.864 51 R HN 0.525 nan 8.270 nan 0.000 0.440 52 A N 1.343 124.143 122.820 -0.032 0.000 1.898 52 A HA -0.116 4.204 4.320 0.001 0.000 0.216 52 A C 1.723 179.284 177.584 -0.038 0.000 1.181 52 A CA 1.165 53.189 52.037 -0.022 0.000 0.620 52 A CB -0.075 18.917 19.000 -0.013 0.000 0.819 52 A HN 0.118 nan 8.150 nan 0.000 0.442 53 K N -0.229 120.133 120.400 -0.063 0.000 2.444 53 K HA 0.032 4.353 4.320 0.001 0.000 0.193 53 K C -0.513 176.035 176.600 -0.088 0.000 1.024 53 K CA 0.374 56.623 56.287 -0.065 0.000 1.077 53 K CB 0.178 32.639 32.500 -0.065 0.000 0.833 53 K HN 0.476 nan 8.250 nan 0.000 0.517 54 E N 1.556 121.682 120.200 -0.123 0.000 2.360 54 E HA -0.214 4.136 4.350 0.001 0.000 0.238 54 E C -0.689 175.804 176.600 -0.178 0.000 1.186 54 E CA 0.913 57.234 56.400 -0.132 0.000 0.719 54 E CB -1.524 28.150 29.700 -0.043 0.000 1.236 54 E HN 0.333 nan 8.360 nan 0.000 0.386 55 D N -0.139 120.084 120.400 -0.294 0.000 2.469 55 D HA 0.186 4.827 4.640 0.001 0.000 0.251 55 D C -0.103 176.007 176.300 -0.317 0.000 1.173 55 D CA -0.508 53.366 54.000 -0.210 0.000 0.882 55 D CB 0.535 41.266 40.800 -0.114 0.000 1.129 55 D HN 0.062 nan 8.370 nan 0.000 0.549 56 H N 2.124 121.203 119.070 0.014 0.000 2.472 56 H HA 0.148 4.704 4.556 0.000 0.000 0.287 56 H C 1.281 176.617 175.328 0.014 0.000 1.112 56 H CA 0.146 56.203 56.048 0.015 0.000 1.021 56 H CB 0.391 30.163 29.762 0.015 0.000 1.635 56 H HN 0.405 nan 8.280 nan 0.000 0.559 57 S N -0.483 115.267 115.700 0.083 0.000 2.481 57 S HA 0.023 4.493 4.470 0.001 0.000 0.231 57 S C 1.703 176.338 174.600 0.057 0.000 0.996 57 S CA 0.525 58.760 58.200 0.058 0.000 0.942 57 S CB 0.231 63.448 63.200 0.029 0.000 0.768 57 S HN 0.327 nan 8.310 nan 0.000 0.520 58 A N 0.257 123.118 122.820 0.068 0.000 2.637 58 A HA 0.566 4.886 4.320 0.001 0.000 0.293 58 A C 1.230 178.863 177.584 0.082 0.000 1.216 58 A CA -0.443 51.631 52.037 0.062 0.000 0.956 58 A CB -0.477 18.552 19.000 0.049 0.000 1.174 58 A HN 0.388 nan 8.150 nan 0.000 0.525 59 I N -0.434 120.199 120.570 0.106 0.000 2.264 59 I HA -0.247 3.923 4.170 0.001 0.000 0.248 59 I C 2.004 178.156 176.117 0.058 0.000 1.111 59 I CA 1.640 62.999 61.300 0.099 0.000 1.382 59 I CB -0.069 37.971 38.000 0.068 0.000 1.060 59 I HN 0.491 nan 8.210 nan 0.000 0.418 60 L N -0.707 120.543 121.223 0.045 0.000 2.046 60 L HA -0.174 4.166 4.340 0.001 0.000 0.208 60 L C 2.306 179.200 176.870 0.041 0.000 1.077 60 L CA 1.528 56.388 54.840 0.033 0.000 0.747 60 L CB -0.419 41.654 42.059 0.024 0.000 0.896 60 L HN 0.374 nan 8.230 nan 0.000 0.432 61 L N -0.007 121.243 121.223 0.046 0.000 2.027 61 L HA -0.196 4.144 4.340 0.001 0.000 0.206 61 L C 1.997 178.907 176.870 0.067 0.000 1.074 61 L CA 2.084 56.954 54.840 0.050 0.000 0.745 61 L CB -0.870 41.216 42.059 0.045 0.000 0.898 61 L HN 0.337 nan 8.230 nan 0.000 0.433 62 N N -0.930 117.814 118.700 0.074 0.000 2.166 62 N HA -0.168 4.573 4.740 0.001 0.000 0.186 62 N C 1.539 177.101 175.510 0.086 0.000 1.019 62 N CA 1.151 54.253 53.050 0.086 0.000 0.856 62 N CB -0.018 38.527 38.487 0.097 0.000 0.993 62 N HN 0.401 nan 8.380 nan 0.000 0.426 63 E N 1.030 121.273 120.200 0.073 0.000 2.152 63 E HA -0.134 4.217 4.350 0.001 0.000 0.192 63 E C 1.700 178.348 176.600 0.079 0.000 0.983 63 E CA 0.741 57.180 56.400 0.065 0.000 0.818 63 E CB 0.014 29.738 29.700 0.041 0.000 0.758 63 E HN 0.359 nan 8.360 nan 0.000 0.467 64 K N 0.774 121.223 120.400 0.081 0.000 2.062 64 K HA -0.081 4.239 4.320 0.001 0.000 0.205 64 K C 1.818 178.515 176.600 0.161 0.000 1.051 64 K CA 0.942 57.289 56.287 0.100 0.000 0.941 64 K CB 0.135 32.674 32.500 0.064 0.000 0.719 64 K HN -0.078 nan 8.250 nan 0.000 0.440 65 N N 1.193 119.983 118.700 0.150 0.000 2.166 65 N HA -0.164 4.576 4.740 0.001 0.000 0.186 65 N C 1.667 177.299 175.510 0.204 0.000 1.019 65 N CA 0.816 53.988 53.050 0.203 0.000 0.856 65 N CB -0.265 38.314 38.487 0.153 0.000 0.993 65 N HN 0.155 nan 8.380 nan 0.000 0.426 66 L N 0.953 122.263 121.223 0.146 0.000 1.994 66 L HA -0.035 4.305 4.340 0.001 0.000 0.208 66 L C 2.062 178.993 176.870 0.102 0.000 1.071 66 L CA 1.852 56.760 54.840 0.114 0.000 0.745 66 L CB -1.057 41.060 42.059 0.098 0.000 0.892 66 L HN 0.118 nan 8.230 nan 0.000 0.431 67 A N -0.864 122.029 122.820 0.121 0.000 1.883 67 A HA -0.269 4.051 4.320 0.001 0.000 0.217 67 A C 2.301 179.981 177.584 0.160 0.000 1.186 67 A CA 1.999 54.106 52.037 0.117 0.000 0.624 67 A CB -1.314 17.756 19.000 0.116 0.000 0.822 67 A HN 0.586 nan 8.150 nan 0.000 0.444 68 F N 1.340 121.349 119.950 0.097 0.000 2.102 68 F HA -0.174 4.354 4.527 0.001 0.000 0.298 68 F C 2.098 177.969 175.800 0.119 0.000 1.105 68 F CA 2.101 60.195 58.000 0.157 0.000 1.239 68 F CB -0.227 38.893 39.000 0.200 0.000 0.991 68 F HN 0.206 nan 8.300 nan 0.000 0.474 69 N N 0.416 119.118 118.700 0.003 0.000 2.207 69 N HA -0.109 4.631 4.740 0.001 0.000 0.182 69 N C 1.923 177.330 175.510 -0.172 0.000 1.020 69 N CA 1.143 54.137 53.050 -0.093 0.000 0.858 69 N CB -0.619 37.937 38.487 0.115 0.000 0.991 69 N HN 0.306 nan 8.380 nan 0.000 0.427 70 L N 1.525 122.670 121.223 -0.130 0.000 2.083 70 L HA 0.008 4.348 4.340 0.001 0.000 0.209 70 L C 2.088 178.831 176.870 -0.212 0.000 1.083 70 L CA 1.405 56.132 54.840 -0.188 0.000 0.752 70 L CB -0.925 41.055 42.059 -0.132 0.000 0.899 70 L HN 0.079 nan 8.230 nan 0.000 0.433 71 A N -0.785 121.908 122.820 -0.212 0.000 1.897 71 A HA 0.027 4.347 4.320 0.001 0.000 0.215 71 A C 2.335 179.576 177.584 -0.571 0.000 1.181 71 A CA 1.265 53.145 52.037 -0.261 0.000 0.620 71 A CB -1.443 17.516 19.000 -0.069 0.000 0.821 71 A HN 0.497 nan 8.150 nan 0.000 0.443 72 G N -0.997 107.273 108.800 -0.884 0.000 2.446 72 G HA2 -0.323 3.637 3.960 0.001 0.000 0.217 72 G HA3 -0.323 3.637 3.960 0.001 0.000 0.217 72 G C 1.578 176.038 174.900 -0.733 0.000 1.168 72 G CA 1.502 45.591 45.100 -1.685 0.000 0.771 72 G HN 0.682 nan 8.290 nan 0.000 0.551 73 H N 0.506 119.305 119.070 -0.452 0.000 2.321 73 H HA -0.007 4.550 4.556 0.000 0.000 0.300 73 H C 2.599 177.850 175.328 -0.129 0.000 1.087 73 H CA 1.474 57.462 56.048 -0.100 0.000 1.319 73 H CB -0.509 29.209 29.762 -0.072 0.000 1.379 73 H HN 0.108 nan 8.280 nan 0.000 0.501 74 V N 1.174 120.867 119.914 -0.368 0.000 2.295 74 V HA -0.277 3.844 4.120 0.001 0.000 0.246 74 V C 2.176 178.014 176.094 -0.427 0.000 1.049 74 V CA 2.075 64.135 62.300 -0.401 0.000 1.024 74 V CB -0.519 31.113 31.823 -0.318 0.000 0.648 74 V HN 0.497 nan 8.190 nan 0.000 0.447 75 N N -0.228 118.091 118.700 -0.635 0.000 2.120 75 N HA -0.154 4.587 4.740 0.001 0.000 0.188 75 N C 1.747 176.807 175.510 -0.751 0.000 1.024 75 N CA 1.642 54.096 53.050 -0.994 0.000 0.852 75 N CB -0.487 36.892 38.487 -1.847 0.000 1.003 75 N HN 0.647 nan 8.380 nan 0.000 0.424 76 H N -0.594 118.179 119.070 -0.496 0.000 2.395 76 H HA 0.100 4.656 4.556 0.000 0.000 0.299 76 H C 1.836 177.012 175.328 -0.252 0.000 1.070 76 H CA 1.479 57.255 56.048 -0.453 0.000 1.356 76 H CB -0.148 29.046 29.762 -0.946 0.000 1.401 76 H HN 0.122 nan 8.280 nan 0.000 0.524 77 T N 0.437 115.046 114.554 0.092 0.000 2.720 77 T HA -0.127 4.223 4.350 0.001 0.000 0.268 77 T C 2.034 176.852 174.700 0.197 0.000 1.037 77 T CA 1.353 63.647 62.100 0.325 0.000 1.144 77 T CB -0.190 68.747 68.868 0.115 0.000 0.864 77 T HN 0.260 nan 8.240 nan 0.000 0.444 78 I N 0.015 120.614 120.570 0.048 0.000 2.439 78 I HA -0.083 4.088 4.170 0.001 0.000 0.251 78 I C 2.406 178.613 176.117 0.149 0.000 1.139 78 I CA 0.753 62.095 61.300 0.070 0.000 1.438 78 I CB -0.269 37.727 38.000 -0.008 0.000 1.085 78 I HN 0.464 nan 8.210 nan 0.000 0.427 79 W N 1.617 122.862 121.300 -0.091 0.000 2.333 79 W HA -0.256 4.404 4.660 0.000 0.000 0.316 79 W C 2.035 178.590 176.519 0.061 0.000 1.215 79 W CA 1.558 58.863 57.345 -0.066 0.000 1.278 79 W CB -0.709 28.606 29.460 -0.242 0.000 1.154 79 W HN 0.167 nan 8.180 nan 0.000 0.486 80 W N 0.896 122.335 121.300 0.232 0.000 2.342 80 W HA -0.190 4.470 4.660 0.000 0.000 0.297 80 W C 2.475 179.083 176.519 0.149 0.000 1.213 80 W CA 0.715 58.141 57.345 0.136 0.000 1.251 80 W CB -0.617 28.909 29.460 0.109 0.000 1.136 80 W HN -0.289 nan 8.180 nan 0.000 0.526 81 K N 0.200 120.788 120.400 0.313 0.000 2.167 81 K HA -0.035 4.285 4.320 0.001 0.000 0.203 81 K C 1.210 177.896 176.600 0.144 0.000 1.052 81 K CA 0.954 57.370 56.287 0.215 0.000 0.956 81 K CB -0.751 31.844 32.500 0.159 0.000 0.735 81 K HN 0.394 nan 8.250 nan 0.000 0.451 82 N N 0.261 119.010 118.700 0.083 0.000 2.512 82 N HA -0.003 4.738 4.740 0.001 0.000 0.183 82 N C 0.007 175.434 175.510 -0.138 0.000 1.073 82 N CA -0.004 53.034 53.050 -0.019 0.000 0.911 82 N CB 0.189 38.702 38.487 0.042 0.000 0.964 82 N HN 0.007 nan 8.380 nan 0.000 0.447 83 L N -0.299 120.879 121.223 -0.075 0.000 2.344 83 L HA 0.477 4.817 4.340 0.001 0.000 0.272 83 L C -0.057 176.743 176.870 -0.116 0.000 1.035 83 L CA -0.539 54.185 54.840 -0.194 0.000 0.807 83 L CB 1.871 43.773 42.059 -0.262 0.000 1.237 83 L HN -0.186 nan 8.230 nan 0.000 0.442 84 S N 0.855 116.354 115.700 -0.335 0.000 2.542 84 S HA 0.441 4.911 4.470 0.001 0.000 0.276 84 S C -2.432 171.947 174.600 -0.368 0.000 1.148 84 S CA -0.855 57.145 58.200 -0.333 0.000 0.886 84 S CB 1.976 65.109 63.200 -0.113 0.000 1.109 84 S HN 0.284 nan 8.310 nan 0.000 0.458 85 P HA 0.075 nan 4.420 nan 0.000 0.221 85 P C 0.385 177.620 177.300 -0.108 0.000 1.150 85 P CA 0.773 63.740 63.100 -0.221 0.000 0.800 85 P CB 0.055 31.652 31.700 -0.171 0.000 0.787 86 N N -0.625 118.023 118.700 -0.086 0.000 2.276 86 N HA 0.100 4.840 4.740 0.001 0.000 0.212 86 N C 1.050 176.534 175.510 -0.043 0.000 1.127 86 N CA 0.226 53.253 53.050 -0.039 0.000 0.834 86 N CB 0.232 38.712 38.487 -0.011 0.000 1.014 86 N HN 0.113 nan 8.380 nan 0.000 0.491 87 G N -0.684 108.061 108.800 -0.091 0.000 2.510 87 G HA2 0.592 4.552 3.960 0.001 0.000 0.280 87 G HA3 0.592 4.552 3.960 0.001 0.000 0.280 87 G C 0.544 175.400 174.900 -0.073 0.000 1.386 87 G CA 0.204 45.242 45.100 -0.102 0.000 1.047 87 G HN 0.349 nan 8.290 nan 0.000 0.527 88 G N -1.218 107.540 108.800 -0.070 0.000 2.451 88 G HA2 0.225 4.185 3.960 0.001 0.000 0.208 88 G HA3 0.225 4.185 3.960 0.001 0.000 0.208 88 G C -0.046 174.967 174.900 0.187 0.000 1.248 88 G CA 0.719 45.827 45.100 0.012 0.000 0.989 88 G HN 1.453 nan 8.290 nan 0.000 0.559 89 D N -0.787 119.687 120.400 0.123 0.000 3.254 89 D HA -0.125 4.515 4.640 0.001 0.000 0.216 89 D C 0.622 176.942 176.300 0.034 0.000 1.556 89 D CA 1.775 55.812 54.000 0.062 0.000 1.105 89 D CB -0.387 40.419 40.800 0.009 0.000 0.682 89 D HN 0.736 nan 8.370 nan 0.000 0.810 90 K N 0.477 120.708 120.400 -0.281 0.000 2.400 90 K HA 0.575 4.895 4.320 0.001 0.000 0.246 90 K C -2.544 173.368 176.600 -1.147 0.000 0.995 90 K CA -1.628 54.132 56.287 -0.879 0.000 0.840 90 K CB 2.019 33.979 32.500 -0.901 0.000 1.293 90 K HN 0.205 nan 8.250 nan 0.000 0.445 91 P HA 0.080 nan 4.420 nan 0.000 0.274 91 P C -0.790 176.093 177.300 -0.695 0.000 1.231 91 P CA -0.202 62.119 63.100 -1.298 0.000 0.790 91 P CB 0.851 31.649 31.700 -1.503 0.000 0.951 92 T N -2.949 111.354 114.554 -0.418 0.000 2.887 92 T HA 0.679 5.029 4.350 0.001 0.000 0.292 92 T C 0.509 175.088 174.700 -0.202 0.000 1.087 92 T CA -0.023 61.910 62.100 -0.278 0.000 1.009 92 T CB 1.324 70.075 68.868 -0.195 0.000 1.203 92 T HN 0.742 nan 8.240 nan 0.000 0.518 93 G N 0.855 109.564 108.800 -0.153 0.000 2.550 93 G HA2 -0.293 3.667 3.960 0.001 0.000 0.277 93 G HA3 -0.293 3.667 3.960 0.001 0.000 0.277 93 G C 0.672 175.504 174.900 -0.114 0.000 1.190 93 G CA 0.730 45.767 45.100 -0.105 0.000 0.971 93 G HN 0.932 nan 8.290 nan 0.000 0.559 94 E N -0.588 119.567 120.200 -0.074 0.000 2.021 94 E HA -0.187 4.163 4.350 0.001 0.000 0.200 94 E C 2.700 179.171 176.600 -0.217 0.000 1.015 94 E CA 1.673 58.038 56.400 -0.058 0.000 0.824 94 E CB -0.210 29.536 29.700 0.077 0.000 0.762 94 E HN 0.377 nan 8.360 nan 0.000 0.454 95 L N 1.061 122.090 121.223 -0.323 0.000 2.021 95 L HA -0.249 4.091 4.340 0.001 0.000 0.215 95 L C 2.263 178.896 176.870 -0.396 0.000 1.074 95 L CA 2.339 56.875 54.840 -0.507 0.000 0.760 95 L CB -0.902 40.956 42.059 -0.333 0.000 0.889 95 L HN 0.108 nan 8.230 nan 0.000 0.433 96 A N -0.838 121.774 122.820 -0.346 0.000 1.883 96 A HA -0.178 4.143 4.320 0.001 0.000 0.217 96 A C 2.431 179.885 177.584 -0.217 0.000 1.186 96 A CA 2.293 54.127 52.037 -0.339 0.000 0.624 96 A CB -1.246 17.555 19.000 -0.332 0.000 0.822 96 A HN 0.597 nan 8.150 nan 0.000 0.444 97 A N -0.468 122.250 122.820 -0.171 0.000 1.930 97 A HA 0.229 4.549 4.320 0.001 0.000 0.217 97 A C 2.485 180.021 177.584 -0.080 0.000 1.175 97 A CA 1.931 53.907 52.037 -0.101 0.000 0.627 97 A CB -0.928 18.028 19.000 -0.073 0.000 0.815 97 A HN 1.045 nan 8.150 nan 0.000 0.443 98 A N -0.021 122.719 122.820 -0.133 0.000 1.902 98 A HA -0.061 4.260 4.320 0.001 0.000 0.217 98 A C 2.130 179.696 177.584 -0.031 0.000 1.181 98 A CA 1.487 53.465 52.037 -0.098 0.000 0.623 98 A CB -0.547 18.259 19.000 -0.324 0.000 0.818 98 A HN 0.479 nan 8.150 nan 0.000 0.443 99 I N -0.425 120.106 120.570 -0.064 0.000 2.202 99 I HA -0.257 3.913 4.170 0.001 0.000 0.242 99 I C 2.977 179.206 176.117 0.187 0.000 1.091 99 I CA 1.034 62.387 61.300 0.089 0.000 1.368 99 I CB -0.329 37.573 38.000 -0.163 0.000 1.058 99 I HN 0.373 nan 8.210 nan 0.000 0.410 100 A N 0.138 122.995 122.820 0.062 0.000 1.933 100 A HA -0.280 4.040 4.320 0.001 0.000 0.218 100 A C 2.136 179.755 177.584 0.058 0.000 1.175 100 A CA 2.053 54.133 52.037 0.072 0.000 0.628 100 A CB -0.612 18.395 19.000 0.012 0.000 0.814 100 A HN 0.493 nan 8.150 nan 0.000 0.444 101 D N 0.001 120.417 120.400 0.026 0.000 2.144 101 D HA -0.013 4.627 4.640 0.001 0.000 0.200 101 D C 1.893 178.173 176.300 -0.033 0.000 0.978 101 D CA 1.412 55.414 54.000 0.005 0.000 0.833 101 D CB -0.052 40.755 40.800 0.010 0.000 0.961 101 D HN 0.332 nan 8.370 nan 0.000 0.470 102 A N -1.099 121.677 122.820 -0.074 0.000 2.044 102 A HA 0.111 4.431 4.320 0.001 0.000 0.213 102 A C 1.367 178.620 177.584 -0.552 0.000 1.169 102 A CA 0.302 52.140 52.037 -0.331 0.000 0.724 102 A CB -0.256 18.465 19.000 -0.464 0.000 0.840 102 A HN 0.233 nan 8.150 nan 0.000 0.463 103 F N -1.937 118.052 119.950 0.064 0.000 2.706 103 F HA 0.410 4.937 4.527 0.000 0.000 0.313 103 F C 1.809 177.648 175.800 0.066 0.000 1.096 103 F CA 0.463 58.519 58.000 0.094 0.000 1.219 103 F CB 0.909 40.019 39.000 0.184 0.000 1.051 103 F HN 0.355 nan 8.300 nan 0.000 0.568 104 G N 0.566 109.463 108.800 0.162 0.000 2.527 104 G HA2 -0.227 3.733 3.960 0.001 0.000 0.218 104 G HA3 -0.227 3.733 3.960 0.001 0.000 0.218 104 G C 0.289 175.251 174.900 0.103 0.000 1.177 104 G CA 0.135 45.296 45.100 0.102 0.000 0.695 104 G HN 0.750 nan 8.290 nan 0.000 0.517 105 S N -1.291 114.495 115.700 0.145 0.000 2.588 105 S HA 0.626 5.097 4.470 0.001 0.000 0.269 105 S C 0.238 174.936 174.600 0.163 0.000 1.157 105 S CA 0.366 58.638 58.200 0.119 0.000 0.824 105 S CB 1.214 64.457 63.200 0.072 0.000 1.126 105 S HN 1.307 nan 8.310 nan 0.000 0.464 106 F N 1.533 121.472 119.950 -0.019 0.000 2.171 106 F HA 0.029 4.556 4.527 0.001 0.000 0.300 106 F C 1.646 177.438 175.800 -0.013 0.000 1.090 106 F CA 1.832 59.807 58.000 -0.041 0.000 1.293 106 F CB -0.333 38.571 39.000 -0.159 0.000 1.013 106 F HN 0.686 nan 8.300 nan 0.000 0.486 107 D N 0.154 120.477 120.400 -0.129 0.000 2.183 107 D HA -0.120 4.520 4.640 0.001 0.000 0.203 107 D C 2.100 178.281 176.300 -0.198 0.000 0.969 107 D CA 0.945 54.794 54.000 -0.253 0.000 0.842 107 D CB -0.114 40.618 40.800 -0.113 0.000 0.957 107 D HN 0.357 nan 8.370 nan 0.000 0.484 108 K N -0.222 120.143 120.400 -0.059 0.000 2.217 108 K HA -0.072 4.249 4.320 0.001 0.000 0.202 108 K C 1.894 178.500 176.600 0.011 0.000 1.051 108 K CA 0.294 56.586 56.287 0.009 0.000 0.952 108 K CB -0.048 32.510 32.500 0.097 0.000 0.736 108 K HN 0.086 nan 8.250 nan 0.000 0.453 109 F N 1.575 121.403 119.950 -0.204 0.000 2.163 109 F HA -0.060 4.467 4.527 0.001 0.000 0.297 109 F C 2.195 177.783 175.800 -0.354 0.000 1.094 109 F CA 1.145 58.892 58.000 -0.423 0.000 1.290 109 F CB -0.091 38.550 39.000 -0.600 0.000 1.017 109 F HN -0.219 nan 8.300 nan 0.000 0.483 110 R N 0.470 120.491 120.500 -0.799 0.000 2.073 110 R HA -0.117 4.223 4.340 0.001 0.000 0.234 110 R C 2.473 178.586 176.300 -0.312 0.000 1.134 110 R CA 1.513 57.096 56.100 -0.863 0.000 0.952 110 R CB -0.762 28.915 30.300 -1.039 0.000 0.850 110 R HN 0.413 nan 8.270 nan 0.000 0.433 111 A N 0.220 122.901 122.820 -0.232 0.000 1.902 111 A HA -0.248 4.072 4.320 0.001 0.000 0.217 111 A C 2.076 179.667 177.584 0.012 0.000 1.181 111 A CA 1.599 53.595 52.037 -0.068 0.000 0.623 111 A CB -0.597 18.365 19.000 -0.064 0.000 0.818 111 A HN 0.518 nan 8.150 nan 0.000 0.443 112 Q N -1.914 117.866 119.800 -0.033 0.000 2.049 112 Q HA -0.141 4.200 4.340 0.001 0.000 0.198 112 Q C 1.908 177.911 176.000 0.004 0.000 0.971 112 Q CA 1.493 57.303 55.803 0.010 0.000 0.833 112 Q CB -0.224 28.550 28.738 0.060 0.000 0.896 112 Q HN 0.641 nan 8.270 nan 0.000 0.434 113 F N 0.408 120.223 119.950 -0.225 0.000 2.126 113 F HA -0.259 4.268 4.527 0.000 0.000 0.299 113 F C 2.265 178.038 175.800 -0.044 0.000 1.096 113 F CA 2.174 60.065 58.000 -0.182 0.000 1.255 113 F CB -0.220 38.559 39.000 -0.369 0.000 0.997 113 F HN 0.297 nan 8.300 nan 0.000 0.479 114 H N -0.269 118.878 119.070 0.129 0.000 2.326 114 H HA -0.029 4.527 4.556 0.000 0.000 0.301 114 H C 2.197 177.498 175.328 -0.045 0.000 1.081 114 H CA 1.741 57.833 56.048 0.074 0.000 1.334 114 H CB -0.514 29.312 29.762 0.106 0.000 1.385 114 H HN 0.210 nan 8.280 nan 0.000 0.504 115 A N 0.912 123.720 122.820 -0.021 0.000 1.883 115 A HA -0.111 4.210 4.320 0.001 0.000 0.217 115 A C 2.613 180.111 177.584 -0.143 0.000 1.186 115 A CA 1.907 53.892 52.037 -0.088 0.000 0.624 115 A CB -1.427 17.571 19.000 -0.003 0.000 0.822 115 A HN 0.624 nan 8.150 nan 0.000 0.444 116 A N -0.275 122.460 122.820 -0.142 0.000 1.933 116 A HA 0.148 4.469 4.320 0.001 0.000 0.218 116 A C 2.485 179.946 177.584 -0.205 0.000 1.175 116 A CA 2.147 54.093 52.037 -0.150 0.000 0.628 116 A CB -0.940 17.951 19.000 -0.182 0.000 0.814 116 A HN 1.058 nan 8.150 nan 0.000 0.444 117 A N -0.461 122.170 122.820 -0.314 0.000 1.898 117 A HA -0.044 4.276 4.320 0.001 0.000 0.216 117 A C 2.269 179.681 177.584 -0.287 0.000 1.181 117 A CA 2.223 54.059 52.037 -0.334 0.000 0.620 117 A CB -1.099 17.653 19.000 -0.413 0.000 0.819 117 A HN 0.784 nan 8.150 nan 0.000 0.442 118 T N -3.169 111.182 114.554 -0.339 0.000 3.107 118 T HA 0.072 4.423 4.350 0.001 0.000 0.249 118 T C 1.053 175.636 174.700 -0.195 0.000 1.096 118 T CA 1.205 63.122 62.100 -0.306 0.000 1.012 118 T CB -0.419 68.188 68.868 -0.433 0.000 0.977 118 T HN 0.495 nan 8.240 nan 0.000 0.527 119 T N -0.769 113.694 114.554 -0.151 0.000 3.085 119 T HA 0.392 4.742 4.350 0.001 0.000 0.264 119 T C 0.393 175.041 174.700 -0.087 0.000 1.019 119 T CA -0.425 61.616 62.100 -0.100 0.000 0.910 119 T CB -0.326 68.499 68.868 -0.071 0.000 1.059 119 T HN 0.187 nan 8.240 nan 0.000 0.542 120 V N 2.393 122.249 119.914 -0.095 0.000 2.655 120 V HA 0.124 4.244 4.120 0.001 0.000 0.300 120 V C 0.379 176.381 176.094 -0.153 0.000 1.044 120 V CA -0.032 62.208 62.300 -0.100 0.000 1.095 120 V CB 0.456 32.231 31.823 -0.079 0.000 0.952 120 V HN 0.510 nan 8.190 nan 0.000 0.485 121 Q N 3.675 123.343 119.800 -0.221 0.000 2.655 121 Q HA 0.546 4.887 4.340 0.001 0.000 0.228 121 Q C 0.696 176.536 176.000 -0.266 0.000 1.186 121 Q CA 0.446 56.116 55.803 -0.222 0.000 1.004 121 Q CB 1.000 29.606 28.738 -0.220 0.000 1.242 121 Q HN 1.126 nan 8.270 nan 0.000 0.558 122 G N 0.498 109.154 108.800 -0.241 0.000 2.358 122 G HA2 -0.165 3.796 3.960 0.001 0.000 0.198 122 G HA3 -0.165 3.796 3.960 0.001 0.000 0.198 122 G C -0.719 173.961 174.900 -0.366 0.000 1.220 122 G CA -0.902 44.025 45.100 -0.289 0.000 1.187 122 G HN 0.363 nan 8.290 nan 0.000 0.544 123 S N 0.292 115.666 115.700 -0.542 0.000 2.586 123 S HA 0.780 5.251 4.470 0.001 0.000 0.274 123 S C 0.620 174.918 174.600 -0.504 0.000 1.281 123 S CA 0.695 58.361 58.200 -0.891 0.000 1.035 123 S CB 1.121 63.181 63.200 -1.899 0.000 0.962 123 S HN 2.134 nan 8.310 nan 0.000 0.512 124 G N 0.490 109.095 108.800 -0.325 0.000 2.342 124 G HA2 0.506 4.467 3.960 0.001 0.000 0.297 124 G HA3 0.506 4.467 3.960 0.001 0.000 0.297 124 G C -2.568 172.428 174.900 0.160 0.000 1.313 124 G CA -0.875 44.313 45.100 0.147 0.000 0.830 124 G HN 0.545 nan 8.290 nan 0.000 0.506 125 W N -0.748 120.591 121.300 0.066 0.000 3.029 125 W HA 0.782 5.443 4.660 0.001 0.000 0.339 125 W C 0.043 176.488 176.519 -0.122 0.000 1.198 125 W CA -0.536 56.784 57.345 -0.041 0.000 1.148 125 W CB 2.122 31.552 29.460 -0.050 0.000 1.451 125 W HN 0.947 nan 8.180 nan 0.000 0.564 126 A N 1.248 124.058 122.820 -0.016 0.000 2.304 126 A HA 0.958 5.279 4.320 0.001 0.000 0.323 126 A C -0.921 176.546 177.584 -0.195 0.000 1.195 126 A CA -0.499 51.321 52.037 -0.362 0.000 0.826 126 A CB 0.632 19.043 19.000 -0.982 0.000 1.184 126 A HN 0.989 nan 8.150 nan 0.000 0.496 127 A N 1.799 124.594 122.820 -0.042 0.000 2.449 127 A HA 0.663 4.983 4.320 0.001 0.000 0.302 127 A C -1.352 176.480 177.584 0.414 0.000 1.048 127 A CA -0.472 51.704 52.037 0.231 0.000 0.708 127 A CB 1.259 20.334 19.000 0.125 0.000 1.274 127 A HN 1.541 nan 8.150 nan 0.000 0.410 128 L N 2.306 123.870 121.223 0.568 0.000 2.265 128 L HA 0.766 5.106 4.340 0.001 0.000 0.289 128 L C 0.328 177.474 176.870 0.461 0.000 1.033 128 L CA 0.378 55.562 54.840 0.573 0.000 0.814 128 L CB 0.907 43.344 42.059 0.630 0.000 1.203 128 L HN 0.907 nan 8.230 nan 0.000 0.423 129 G N 3.895 112.988 108.800 0.488 0.000 2.658 129 G HA2 0.319 4.279 3.960 0.001 0.000 0.292 129 G HA3 0.319 4.279 3.960 0.001 0.000 0.292 129 G C -2.124 173.090 174.900 0.524 0.000 1.320 129 G CA -0.630 44.756 45.100 0.478 0.000 0.933 129 G HN 0.633 nan 8.290 nan 0.000 0.476 130 W N 2.177 123.636 121.300 0.266 0.000 2.329 130 W HA 0.440 5.100 4.660 0.001 0.000 0.312 130 W C -1.356 175.276 176.519 0.188 0.000 1.054 130 W CA -0.654 56.819 57.345 0.214 0.000 1.245 130 W CB 1.655 31.211 29.460 0.160 0.000 1.255 130 W HN 0.495 nan 8.180 nan 0.000 0.436 131 D N 4.054 124.195 120.400 -0.432 0.000 2.393 131 D HA 0.038 4.678 4.640 0.001 0.000 0.232 131 D C 1.606 177.500 176.300 -0.676 0.000 1.192 131 D CA 0.176 53.962 54.000 -0.356 0.000 0.882 131 D CB 1.377 42.068 40.800 -0.181 0.000 1.038 131 D HN 0.390 nan 8.370 nan 0.000 0.499 132 T N 1.805 116.135 114.554 -0.374 0.000 2.759 132 T HA -0.247 4.103 4.350 0.001 0.000 0.269 132 T C 1.746 176.367 174.700 -0.131 0.000 1.042 132 T CA 0.708 62.707 62.100 -0.169 0.000 1.140 132 T CB -0.245 68.645 68.868 0.036 0.000 0.864 132 T HN 0.351 nan 8.240 nan 0.000 0.455 133 L N 2.150 123.302 121.223 -0.119 0.000 1.973 133 L HA 0.307 4.648 4.340 0.001 0.000 0.208 133 L C 2.705 179.516 176.870 -0.099 0.000 1.073 133 L CA 2.295 57.089 54.840 -0.076 0.000 0.746 133 L CB -1.221 40.809 42.059 -0.050 0.000 0.891 133 L HN 0.382 nan 8.230 nan 0.000 0.433 134 G N -1.631 107.085 108.800 -0.141 0.000 2.813 134 G HA2 -0.107 3.853 3.960 0.001 0.000 0.209 134 G HA3 -0.107 3.853 3.960 0.001 0.000 0.209 134 G C 0.330 175.106 174.900 -0.207 0.000 1.150 134 G CA 0.362 45.381 45.100 -0.135 0.000 0.785 134 G HN 0.705 nan 8.290 nan 0.000 0.535 135 N N -0.465 118.009 118.700 -0.377 0.000 2.714 135 N HA -0.152 4.588 4.740 0.001 0.000 0.253 135 N C -0.454 174.686 175.510 -0.616 0.000 1.024 135 N CA 0.721 53.425 53.050 -0.576 0.000 0.726 135 N CB -0.593 37.858 38.487 -0.060 0.000 0.908 135 N HN 0.385 nan 8.380 nan 0.000 0.542 136 K N 0.493 120.455 120.400 -0.730 0.000 2.375 136 K HA 0.506 4.827 4.320 0.001 0.000 0.249 136 K C -0.436 176.039 176.600 -0.209 0.000 0.942 136 K CA -0.822 55.266 56.287 -0.332 0.000 0.806 136 K CB 2.057 34.433 32.500 -0.206 0.000 1.227 136 K HN 0.016 nan 8.250 nan 0.000 0.430 137 L N 4.220 125.484 121.223 0.069 0.000 2.265 137 L HA 0.449 4.789 4.340 0.001 0.000 0.288 137 L C -0.820 176.125 176.870 0.125 0.000 1.058 137 L CA -0.456 54.553 54.840 0.281 0.000 0.809 137 L CB 0.458 42.733 42.059 0.360 0.000 1.179 137 L HN 0.386 nan 8.230 nan 0.000 0.429 138 L N 4.486 125.830 121.223 0.202 0.000 2.376 138 L HA 0.561 4.902 4.340 0.001 0.000 0.258 138 L C -0.742 176.146 176.870 0.030 0.000 1.013 138 L CA -0.588 54.258 54.840 0.011 0.000 0.822 138 L CB 2.851 44.693 42.059 -0.363 0.000 1.388 138 L HN 0.419 nan 8.230 nan 0.000 0.413 139 I N 1.224 121.788 120.570 -0.010 0.000 2.336 139 I HA 0.393 4.564 4.170 0.001 0.000 0.292 139 I C -1.081 174.830 176.117 -0.344 0.000 0.991 139 I CA -0.185 61.129 61.300 0.023 0.000 1.227 139 I CB 1.148 39.274 38.000 0.211 0.000 1.366 139 I HN 0.259 nan 8.210 nan 0.000 0.466 140 F N 3.750 123.772 119.950 0.120 0.000 2.522 140 F HA 0.408 4.935 4.527 0.000 0.000 0.324 140 F C 0.273 176.082 175.800 0.014 0.000 1.077 140 F CA -0.685 57.357 58.000 0.069 0.000 0.944 140 F CB 1.482 40.529 39.000 0.079 0.000 1.175 140 F HN 0.343 nan 8.300 nan 0.000 0.468 141 Q N 2.617 122.540 119.800 0.206 0.000 2.466 141 Q HA 0.468 4.809 4.340 0.001 0.000 0.242 141 Q C -1.437 174.644 176.000 0.136 0.000 1.046 141 Q CA -0.490 55.395 55.803 0.136 0.000 0.841 141 Q CB 1.051 29.872 28.738 0.140 0.000 1.193 141 Q HN 0.568 nan 8.270 nan 0.000 0.508 142 V N 4.988 125.025 119.914 0.205 0.000 2.508 142 V HA 0.117 4.238 4.120 0.001 0.000 0.281 142 V C -0.357 175.987 176.094 0.417 0.000 1.041 142 V CA -0.282 62.179 62.300 0.269 0.000 1.016 142 V CB -0.026 31.953 31.823 0.260 0.000 0.984 142 V HN 0.558 nan 8.190 nan 0.000 0.478 143 Y N 3.099 123.525 120.300 0.210 0.000 2.323 143 Y HA 0.392 4.942 4.550 0.001 0.000 0.331 143 Y C 0.927 176.938 175.900 0.185 0.000 1.092 143 Y CA -1.318 56.853 58.100 0.119 0.000 1.150 143 Y CB 0.590 39.083 38.460 0.055 0.000 1.200 143 Y HN 0.834 nan 8.280 nan 0.000 0.472 144 D N 0.141 120.700 120.400 0.265 0.000 3.927 144 D HA -0.328 4.312 4.640 0.001 0.000 0.142 144 D C 0.860 177.487 176.300 0.545 0.000 0.830 144 D CA 2.124 56.313 54.000 0.315 0.000 1.091 144 D CB -0.532 40.474 40.800 0.343 0.000 0.495 144 D HN 0.769 nan 8.370 nan 0.000 0.489 145 H N -0.367 119.060 119.070 0.595 0.000 3.436 145 H HA 0.116 4.672 4.556 0.001 0.000 0.244 145 H C 0.953 176.401 175.328 0.200 0.000 1.009 145 H CA 0.826 57.039 56.048 0.275 0.000 1.129 145 H CB 0.433 30.163 29.762 -0.054 0.000 1.473 145 H HN 0.391 nan 8.280 nan 0.000 0.510 146 Q N 1.292 121.335 119.800 0.404 0.000 2.182 146 Q HA 0.269 4.610 4.340 0.001 0.000 0.270 146 Q C -0.707 175.310 176.000 0.028 0.000 0.861 146 Q CA -0.225 55.753 55.803 0.292 0.000 1.098 146 Q CB 0.396 29.263 28.738 0.215 0.000 1.188 146 Q HN -0.006 nan 8.270 nan 0.000 0.464 147 T N 1.195 115.788 114.554 0.066 0.000 2.916 147 T HA 0.398 4.748 4.350 0.001 0.000 0.305 147 T C -0.513 174.007 174.700 -0.299 0.000 1.119 147 T CA -0.414 61.562 62.100 -0.207 0.000 1.008 147 T CB 1.127 70.023 68.868 0.047 0.000 1.129 147 T HN 0.278 nan 8.240 nan 0.000 0.480 148 N N 0.863 119.265 118.700 -0.496 0.000 3.006 148 N HA -0.125 4.616 4.740 0.001 0.000 0.246 148 N C -1.032 174.375 175.510 -0.173 0.000 1.128 148 N CA 0.872 53.653 53.050 -0.448 0.000 0.697 148 N CB -1.523 36.419 38.487 -0.908 0.000 1.057 148 N HN 0.667 nan 8.380 nan 0.000 0.557 149 F N -2.169 117.619 119.950 -0.270 0.000 2.703 149 F HA 0.822 5.349 4.527 0.000 0.000 0.308 149 F C -2.568 173.012 175.800 -0.367 0.000 1.126 149 F CA -1.622 56.101 58.000 -0.462 0.000 0.959 149 F CB 0.232 38.828 39.000 -0.673 0.000 1.297 149 F HN -0.168 nan 8.300 nan 0.000 0.441 150 P HA 0.492 nan 4.420 nan 0.000 0.281 150 P C -0.995 176.287 177.300 -0.032 0.000 1.281 150 P CA -0.545 62.478 63.100 -0.128 0.000 0.811 150 P CB 1.497 33.149 31.700 -0.079 0.000 1.154 151 L N -0.366 120.835 121.223 -0.036 0.000 2.436 151 L HA 0.379 4.719 4.340 0.001 0.000 0.265 151 L C 1.625 178.503 176.870 0.013 0.000 1.168 151 L CA 1.035 55.877 54.840 0.004 0.000 0.815 151 L CB 0.023 42.074 42.059 -0.013 0.000 1.109 151 L HN 0.877 nan 8.230 nan 0.000 0.462 152 G N 2.526 111.344 108.800 0.029 0.000 2.179 152 G HA2 -0.236 3.725 3.960 0.001 0.000 0.260 152 G HA3 -0.236 3.725 3.960 0.001 0.000 0.260 152 G C 0.234 175.162 174.900 0.046 0.000 0.977 152 G CA -0.486 44.635 45.100 0.035 0.000 0.641 152 G HN 0.328 nan 8.290 nan 0.000 0.533 153 I N 1.621 122.208 120.570 0.029 0.000 2.533 153 I HA 0.236 4.406 4.170 0.001 0.000 0.284 153 I C 0.932 177.092 176.117 0.070 0.000 1.109 153 I CA -0.294 61.028 61.300 0.036 0.000 1.412 153 I CB 1.113 39.059 38.000 -0.090 0.000 1.396 153 I HN -0.084 nan 8.210 nan 0.000 0.543 154 V N 9.573 129.595 119.914 0.181 0.000 2.348 154 V HA 0.221 4.342 4.120 0.001 0.000 0.270 154 V C -1.938 174.266 176.094 0.183 0.000 1.037 154 V CA -1.572 60.837 62.300 0.182 0.000 0.872 154 V CB 1.007 32.996 31.823 0.276 0.000 1.002 154 V HN 0.608 nan 8.190 nan 0.000 0.464 155 P HA 0.246 nan 4.420 nan 0.000 0.276 155 P C 0.194 177.576 177.300 0.137 0.000 1.230 155 P CA 0.003 63.150 63.100 0.079 0.000 0.776 155 P CB 1.723 33.387 31.700 -0.060 0.000 0.888 156 L N 2.031 123.380 121.223 0.209 0.000 2.541 156 L HA 0.300 4.641 4.340 0.001 0.000 0.187 156 L C 0.706 177.702 176.870 0.210 0.000 1.098 156 L CA 0.332 55.307 54.840 0.225 0.000 0.846 156 L CB -0.077 42.164 42.059 0.302 0.000 1.151 156 L HN 0.252 nan 8.230 nan 0.000 0.492 157 L N 0.662 122.048 121.223 0.272 0.000 2.409 157 L HA 0.595 4.936 4.340 0.001 0.000 0.272 157 L C -1.299 175.812 176.870 0.402 0.000 0.980 157 L CA -0.226 54.787 54.840 0.289 0.000 0.826 157 L CB 1.782 43.999 42.059 0.264 0.000 1.268 157 L HN -0.099 nan 8.230 nan 0.000 0.407 158 L N 5.019 126.486 121.223 0.407 0.000 2.354 158 L HA 0.623 4.963 4.340 0.001 0.000 0.269 158 L C -1.359 175.840 176.870 0.549 0.000 1.005 158 L CA -0.915 54.194 54.840 0.448 0.000 0.819 158 L CB 2.177 44.416 42.059 0.299 0.000 1.311 158 L HN 0.500 nan 8.230 nan 0.000 0.423 159 L N 2.366 123.793 121.223 0.340 0.000 2.377 159 L HA 0.429 4.769 4.340 0.001 0.000 0.270 159 L C -0.683 176.041 176.870 -0.243 0.000 0.991 159 L CA -0.247 54.522 54.840 -0.118 0.000 0.851 159 L CB 1.169 42.919 42.059 -0.514 0.000 1.218 159 L HN 0.398 nan 8.230 nan 0.000 0.420 160 D N 5.047 124.969 120.400 -0.798 0.000 2.382 160 D HA 0.124 4.764 4.640 0.001 0.000 0.259 160 D C 0.426 176.323 176.300 -0.672 0.000 1.224 160 D CA 0.148 53.244 54.000 -1.507 0.000 0.894 160 D CB 0.827 40.422 40.800 -2.009 0.000 1.127 160 D HN 0.444 nan 8.370 nan 0.000 0.487 161 M N 2.998 122.280 119.600 -0.529 0.000 2.484 161 M HA 0.128 4.609 4.480 0.001 0.000 0.307 161 M C -0.614 175.622 176.300 -0.108 0.000 1.149 161 M CA -0.523 54.684 55.300 -0.155 0.000 0.972 161 M CB -0.603 31.912 32.600 -0.141 0.000 1.400 161 M HN 0.326 nan 8.290 nan 0.000 0.508 162 W N 1.709 122.628 121.300 -0.634 0.000 2.190 162 W HA 0.110 4.771 4.660 0.001 0.000 0.330 162 W C 1.540 177.604 176.519 -0.759 0.000 1.299 162 W CA 0.130 57.056 57.345 -0.699 0.000 1.215 162 W CB 0.402 29.231 29.460 -1.052 0.000 1.147 162 W HN 0.309 nan 8.180 nan 0.000 0.563 163 E N 0.430 120.329 120.200 -0.502 0.000 2.171 163 E HA -0.296 4.054 4.350 0.001 0.000 0.197 163 E C 1.913 178.019 176.600 -0.825 0.000 0.997 163 E CA 1.721 57.660 56.400 -0.769 0.000 0.810 163 E CB -0.212 29.206 29.700 -0.470 0.000 0.738 163 E HN 0.617 nan 8.360 nan 0.000 0.467 164 H N -1.447 117.356 119.070 -0.444 0.000 2.561 164 H HA 0.189 4.746 4.556 0.000 0.000 0.278 164 H C 1.625 176.593 175.328 -0.600 0.000 1.014 164 H CA 0.601 56.375 56.048 -0.456 0.000 1.211 164 H CB 0.126 29.571 29.762 -0.528 0.000 1.365 164 H HN 0.108 nan 8.280 nan 0.000 0.594 165 A N 1.060 123.502 122.820 -0.631 0.000 2.072 165 A HA 0.076 4.396 4.320 0.001 0.000 0.216 165 A C 1.449 178.733 177.584 -0.500 0.000 1.156 165 A CA 0.653 52.355 52.037 -0.559 0.000 0.701 165 A CB -0.427 18.241 19.000 -0.552 0.000 0.816 165 A HN 0.586 nan 8.150 nan 0.000 0.458 166 F N -6.446 113.206 119.950 -0.498 0.000 2.964 166 F HA 0.366 4.894 4.527 0.000 0.000 0.371 166 F C 1.287 177.033 175.800 -0.090 0.000 1.026 166 F CA -0.805 56.928 58.000 -0.445 0.000 1.106 166 F CB -0.217 38.194 39.000 -0.982 0.000 1.135 166 F HN -0.015 nan 8.300 nan 0.000 0.557 167 Y N 1.773 121.719 120.300 -0.590 0.000 2.114 167 Y HA -0.215 4.336 4.550 0.000 0.000 0.282 167 Y C 2.309 178.175 175.900 -0.057 0.000 1.165 167 Y CA 2.414 60.344 58.100 -0.283 0.000 1.148 167 Y CB -0.275 37.958 38.460 -0.379 0.000 0.972 167 Y HN 0.176 nan 8.280 nan 0.000 0.504 168 L N -0.323 120.945 121.223 0.075 0.000 2.079 168 L HA -0.299 4.042 4.340 0.001 0.000 0.210 168 L C 2.466 179.329 176.870 -0.011 0.000 1.081 168 L CA 2.128 57.003 54.840 0.058 0.000 0.752 168 L CB -0.387 41.708 42.059 0.059 0.000 0.896 168 L HN 0.406 nan 8.230 nan 0.000 0.433 169 Q N -1.498 118.285 119.800 -0.028 0.000 2.287 169 Q HA -0.098 4.242 4.340 0.001 0.000 0.201 169 Q C 1.632 177.471 176.000 -0.268 0.000 0.946 169 Q CA 0.625 56.335 55.803 -0.155 0.000 0.868 169 Q CB 0.166 28.797 28.738 -0.179 0.000 0.967 169 Q HN 0.439 nan 8.270 nan 0.000 0.516 170 Y N 0.381 120.699 120.300 0.029 0.000 2.457 170 Y HA 0.242 4.792 4.550 0.000 0.000 0.263 170 Y C 0.563 176.403 175.900 -0.101 0.000 1.164 170 Y CA -0.040 58.078 58.100 0.031 0.000 1.274 170 Y CB 0.610 39.149 38.460 0.131 0.000 1.097 170 Y HN 0.054 nan 8.280 nan 0.000 0.523 171 K N 0.237 120.494 120.400 -0.238 0.000 1.882 171 K HA -0.335 3.986 4.320 0.001 0.000 0.199 171 K C 1.080 177.281 176.600 -0.665 0.000 1.562 171 K CA 1.737 57.553 56.287 -0.786 0.000 0.515 171 K CB -1.279 31.000 32.500 -0.368 0.000 0.682 171 K HN 0.418 nan 8.250 nan 0.000 0.843 172 N N 0.937 119.461 118.700 -0.292 0.000 2.512 172 N HA -0.060 4.681 4.740 0.001 0.000 0.183 172 N C 0.106 175.661 175.510 0.075 0.000 1.073 172 N CA 1.212 54.300 53.050 0.063 0.000 0.911 172 N CB 0.041 38.591 38.487 0.106 0.000 0.964 172 N HN 0.179 nan 8.380 nan 0.000 0.447 173 V N 3.060 122.997 119.914 0.039 0.000 2.149 173 V HA 0.037 4.157 4.120 0.001 0.000 0.245 173 V C 1.741 177.777 176.094 -0.098 0.000 1.349 173 V CA -0.356 61.953 62.300 0.016 0.000 1.289 173 V CB -0.266 31.601 31.823 0.073 0.000 1.401 173 V HN 0.383 nan 8.190 nan 0.000 0.501 174 K N 2.275 122.514 120.400 -0.268 0.000 2.209 174 K HA -0.123 4.197 4.320 0.001 0.000 0.204 174 K C 1.633 177.992 176.600 -0.401 0.000 1.048 174 K CA 1.707 57.590 56.287 -0.672 0.000 0.940 174 K CB -0.308 31.731 32.500 -0.767 0.000 0.729 174 K HN 0.593 nan 8.250 nan 0.000 0.451 175 V N -1.095 118.699 119.914 -0.201 0.000 2.719 175 V HA -0.108 4.012 4.120 0.001 0.000 0.252 175 V C 1.384 177.468 176.094 -0.017 0.000 1.065 175 V CA 1.565 63.823 62.300 -0.071 0.000 1.086 175 V CB -0.302 31.538 31.823 0.028 0.000 0.700 175 V HN 0.059 nan 8.190 nan 0.000 0.467 176 D N 0.069 120.422 120.400 -0.078 0.000 2.183 176 D HA -0.048 4.592 4.640 0.001 0.000 0.203 176 D C 1.702 177.801 176.300 -0.336 0.000 0.969 176 D CA 1.338 55.298 54.000 -0.067 0.000 0.842 176 D CB -0.188 40.671 40.800 0.098 0.000 0.957 176 D HN 0.588 nan 8.370 nan 0.000 0.484 177 F N 1.560 121.034 119.950 -0.792 0.000 2.163 177 F HA 0.025 4.552 4.527 0.000 0.000 0.297 177 F C 2.060 177.643 175.800 -0.362 0.000 1.094 177 F CA 1.301 58.718 58.000 -0.971 0.000 1.290 177 F CB -0.413 38.058 39.000 -0.881 0.000 1.017 177 F HN -0.074 nan 8.300 nan 0.000 0.483 178 A N 0.433 122.932 122.820 -0.535 0.000 1.972 178 A HA -0.180 4.140 4.320 0.001 0.000 0.219 178 A C 2.294 179.802 177.584 -0.128 0.000 1.169 178 A CA 1.768 53.547 52.037 -0.430 0.000 0.635 178 A CB -0.674 18.202 19.000 -0.205 0.000 0.810 178 A HN 0.477 nan 8.150 nan 0.000 0.446 179 K N -0.631 119.762 120.400 -0.012 0.000 2.062 179 K HA 0.061 4.381 4.320 0.001 0.000 0.205 179 K C 2.303 178.956 176.600 0.089 0.000 1.051 179 K CA 0.875 57.230 56.287 0.112 0.000 0.941 179 K CB -0.245 32.296 32.500 0.067 0.000 0.719 179 K HN 0.417 nan 8.250 nan 0.000 0.440 180 A N 1.133 123.943 122.820 -0.015 0.000 1.972 180 A HA -0.189 4.131 4.320 0.001 0.000 0.219 180 A C 1.911 179.465 177.584 -0.051 0.000 1.169 180 A CA 1.093 53.164 52.037 0.057 0.000 0.635 180 A CB -0.717 18.392 19.000 0.181 0.000 0.810 180 A HN 0.394 nan 8.150 nan 0.000 0.446 181 F N -0.301 119.430 119.950 -0.364 0.000 2.087 181 F HA -0.262 4.265 4.527 0.000 0.000 0.299 181 F C 1.830 177.393 175.800 -0.396 0.000 1.100 181 F CA 1.874 59.593 58.000 -0.468 0.000 1.226 181 F CB -0.735 37.832 39.000 -0.722 0.000 0.983 181 F HN 0.412 nan 8.300 nan 0.000 0.479 182 W N 0.695 121.805 121.300 -0.317 0.000 2.424 182 W HA -0.163 4.497 4.660 0.000 0.000 0.264 182 W C 1.962 178.274 176.519 -0.344 0.000 1.229 182 W CA 0.678 57.805 57.345 -0.363 0.000 1.208 182 W CB -0.630 28.785 29.460 -0.075 0.000 1.127 182 W HN 0.019 nan 8.180 nan 0.000 0.588 183 N N -0.152 118.410 118.700 -0.231 0.000 2.446 183 N HA -0.068 4.672 4.740 0.001 0.000 0.179 183 N C 1.326 176.590 175.510 -0.409 0.000 1.054 183 N CA 1.449 54.272 53.050 -0.377 0.000 0.905 183 N CB -0.088 37.888 38.487 -0.852 0.000 0.973 183 N HN 0.196 nan 8.380 nan 0.000 0.448 184 V N -2.408 117.237 119.914 -0.447 0.000 3.176 184 V HA 0.342 4.463 4.120 0.001 0.000 0.332 184 V C 0.402 176.198 176.094 -0.497 0.000 1.414 184 V CA -0.456 61.607 62.300 -0.396 0.000 1.133 184 V CB 0.011 31.641 31.823 -0.322 0.000 1.088 184 V HN -0.281 nan 8.190 nan 0.000 0.473 185 V N 2.682 122.222 119.914 -0.624 0.000 2.508 185 V HA 0.238 4.358 4.120 0.001 0.000 0.281 185 V C 0.685 176.397 176.094 -0.636 0.000 1.041 185 V CA 0.237 62.054 62.300 -0.804 0.000 1.016 185 V CB 0.839 32.008 31.823 -1.091 0.000 0.984 185 V HN 0.596 nan 8.190 nan 0.000 0.478 186 N N 4.440 122.852 118.700 -0.481 0.000 2.807 186 N HA 0.131 4.871 4.740 0.001 0.000 0.259 186 N C 0.624 176.007 175.510 -0.213 0.000 1.149 186 N CA -0.138 52.764 53.050 -0.247 0.000 1.042 186 N CB -0.005 38.419 38.487 -0.104 0.000 1.367 186 N HN 0.697 nan 8.380 nan 0.000 0.516 187 W N 2.001 123.284 121.300 -0.029 0.000 2.421 187 W HA -0.107 4.553 4.660 0.000 0.000 0.270 187 W C 2.068 178.579 176.519 -0.013 0.000 1.233 187 W CA 0.607 57.937 57.345 -0.024 0.000 1.226 187 W CB 0.027 29.450 29.460 -0.063 0.000 1.121 187 W HN 0.568 nan 8.180 nan 0.000 0.579 188 A N 0.001 122.928 122.820 0.178 0.000 1.969 188 A HA -0.246 4.075 4.320 0.001 0.000 0.218 188 A C 1.595 179.242 177.584 0.104 0.000 1.169 188 A CA 2.145 54.254 52.037 0.119 0.000 0.635 188 A CB -0.799 18.250 19.000 0.082 0.000 0.810 188 A HN 0.307 nan 8.150 nan 0.000 0.445 189 D N -0.618 119.835 120.400 0.087 0.000 2.103 189 D HA -0.096 4.544 4.640 0.001 0.000 0.199 189 D C 1.810 178.173 176.300 0.105 0.000 0.978 189 D CA 1.491 55.539 54.000 0.081 0.000 0.829 189 D CB -0.025 40.812 40.800 0.061 0.000 0.981 189 D HN 0.134 nan 8.370 nan 0.000 0.464 190 V N 0.282 120.270 119.914 0.124 0.000 2.343 190 V HA -0.238 3.883 4.120 0.001 0.000 0.247 190 V C 2.492 178.715 176.094 0.215 0.000 1.051 190 V CA 1.745 64.155 62.300 0.182 0.000 1.036 190 V CB -0.738 31.225 31.823 0.234 0.000 0.654 190 V HN 0.245 nan 8.190 nan 0.000 0.451 191 Q N -0.333 119.590 119.800 0.206 0.000 2.124 191 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 191 Q C 2.583 178.682 176.000 0.165 0.000 0.977 191 Q CA 1.859 57.764 55.803 0.170 0.000 0.850 191 Q CB -0.270 28.539 28.738 0.117 0.000 0.901 191 Q HN 0.615 nan 8.270 nan 0.000 0.429 192 S N -0.015 115.758 115.700 0.121 0.000 2.368 192 S HA -0.117 4.353 4.470 0.001 0.000 0.224 192 S C 1.812 176.450 174.600 0.065 0.000 1.029 192 S CA 0.986 59.233 58.200 0.079 0.000 0.988 192 S CB 0.040 63.279 63.200 0.065 0.000 0.838 192 S HN 0.254 nan 8.310 nan 0.000 0.462 193 R N -1.018 119.537 120.500 0.091 0.000 2.092 193 R HA -0.054 4.286 4.340 0.001 0.000 0.231 193 R C 2.249 178.574 176.300 0.042 0.000 1.119 193 R CA 1.632 57.774 56.100 0.071 0.000 0.970 193 R CB -0.508 29.857 30.300 0.109 0.000 0.864 193 R HN 0.603 nan 8.270 nan 0.000 0.440 194 Y N 0.900 121.181 120.300 -0.031 0.000 2.181 194 Y HA -0.176 4.375 4.550 0.001 0.000 0.288 194 Y C 2.141 177.921 175.900 -0.200 0.000 1.146 194 Y CA 1.298 59.331 58.100 -0.112 0.000 1.164 194 Y CB -0.346 38.081 38.460 -0.055 0.000 0.982 194 Y HN 0.033 nan 8.280 nan 0.000 0.515 195 A N 0.461 123.169 122.820 -0.186 0.000 1.930 195 A HA -0.056 4.264 4.320 0.001 0.000 0.217 195 A C 2.403 179.826 177.584 -0.269 0.000 1.175 195 A CA 1.745 53.635 52.037 -0.245 0.000 0.627 195 A CB -1.420 17.548 19.000 -0.054 0.000 0.815 195 A HN 0.601 nan 8.150 nan 0.000 0.443 196 A N -0.228 122.481 122.820 -0.184 0.000 1.898 196 A HA 0.236 4.556 4.320 0.001 0.000 0.216 196 A C 2.464 179.925 177.584 -0.205 0.000 1.181 196 A CA 1.847 53.799 52.037 -0.142 0.000 0.620 196 A CB -0.876 18.083 19.000 -0.068 0.000 0.819 196 A HN 0.975 nan 8.150 nan 0.000 0.442 197 A N -0.292 122.340 122.820 -0.314 0.000 1.930 197 A HA -0.043 4.277 4.320 0.001 0.000 0.217 197 A C 2.286 179.487 177.584 -0.638 0.000 1.175 197 A CA 2.203 53.998 52.037 -0.404 0.000 0.627 197 A CB -1.119 17.607 19.000 -0.456 0.000 0.815 197 A HN 0.716 nan 8.150 nan 0.000 0.443 198 T N -2.940 111.087 114.554 -0.878 0.000 3.100 198 T HA 0.194 4.544 4.350 0.001 0.000 0.253 198 T C 1.064 175.561 174.700 -0.337 0.000 1.118 198 T CA 0.606 62.254 62.100 -0.753 0.000 1.058 198 T CB -0.200 68.048 68.868 -1.034 0.000 0.953 198 T HN 0.151 nan 8.240 nan 0.000 0.515 199 S N 0.000 115.537 115.700 -0.272 0.000 2.498 199 S HA 0.000 4.470 4.470 0.001 0.000 0.327 199 S CA 0.000 58.114 58.200 -0.144 0.000 1.107 199 S CB 0.000 63.130 63.200 -0.117 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517