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 1e5p_1_B DATA FIRST_RESID 4 DATA SEQUENCE AELQGKWYTI VIAADNLEKI EEGGPLRFYF RHIDcYKNcS EXEITFYVIT DATA SEQUENCE NNQcSKTTVI GYLKGNGTYE TQFEGNNIFQ PLYITSDKIF FTNKNXDRAG DATA SEQUENCE QETNXIVVAG KGNALTPEEN EILVQFAHEK KIPVENILNI LATDTcPE 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.601 177.584 0.028 0.000 1.274 4 A CA 0.000 52.058 52.037 0.036 0.000 0.836 4 A CB 0.000 19.040 19.000 0.067 0.000 0.831 5 E N 3.460 123.672 120.200 0.020 0.000 2.423 5 E HA 0.160 4.510 4.350 0.000 0.000 0.198 5 E C 0.336 176.991 176.600 0.092 0.000 1.038 5 E CA -0.254 56.172 56.400 0.044 0.000 1.011 5 E CB -0.159 29.561 29.700 0.033 0.000 1.118 5 E HN 0.707 nan 8.360 nan 0.000 0.451 6 L N 0.699 121.953 121.223 0.051 0.000 2.313 6 L HA -0.060 4.280 4.340 0.000 0.000 0.214 6 L C 1.700 178.688 176.870 0.197 0.000 1.119 6 L CA 0.592 55.449 54.840 0.029 0.000 0.809 6 L CB -0.223 41.826 42.059 -0.016 0.000 0.933 6 L HN 0.217 nan 8.230 nan 0.000 0.449 7 Q N 0.333 120.215 119.800 0.137 0.000 2.306 7 Q HA 0.523 4.863 4.340 0.000 0.000 0.241 7 Q C 0.048 176.082 176.000 0.057 0.000 0.948 7 Q CA 0.214 56.078 55.803 0.101 0.000 0.886 7 Q CB 1.510 30.256 28.738 0.014 0.000 1.227 7 Q HN 0.079 nan 8.270 nan 0.000 0.457 8 G N 0.978 109.664 108.800 -0.191 0.000 2.334 8 G HA2 -0.090 3.871 3.960 0.000 0.000 0.315 8 G HA3 -0.090 3.871 3.960 0.000 0.000 0.315 8 G C -1.686 172.574 174.900 -1.065 0.000 1.284 8 G CA -0.694 44.091 45.100 -0.525 0.000 0.985 8 G HN 0.750 nan 8.290 nan 0.000 0.504 9 K N -0.469 119.404 120.400 -0.878 0.000 2.276 9 K HA 0.541 4.861 4.320 0.000 0.000 0.283 9 K C -1.127 174.923 176.600 -0.918 0.000 1.044 9 K CA -0.377 55.513 56.287 -0.662 0.000 0.944 9 K CB 0.542 32.850 32.500 -0.320 0.000 1.012 9 K HN 0.461 nan 8.250 nan 0.000 0.472 10 W N 2.685 123.766 121.300 -0.365 0.000 3.217 10 W HA 0.326 4.986 4.660 0.000 0.000 0.323 10 W C -1.266 175.038 176.519 -0.358 0.000 1.216 10 W CA -0.695 56.459 57.345 -0.318 0.000 1.194 10 W CB 1.115 30.305 29.460 -0.450 0.000 1.397 10 W HN 0.419 nan 8.180 nan 0.000 0.537 11 Y N 0.279 120.757 120.300 0.295 0.000 2.562 11 Y HA 0.542 5.092 4.550 0.000 0.000 0.343 11 Y C 0.551 176.617 175.900 0.277 0.000 1.025 11 Y CA -1.181 57.095 58.100 0.294 0.000 1.082 11 Y CB 1.873 40.447 38.460 0.191 0.000 1.264 11 Y HN 0.071 nan 8.280 nan 0.000 0.478 12 T N 3.774 118.584 114.554 0.426 0.000 2.761 12 T HA 0.190 4.540 4.350 0.000 0.000 0.296 12 T C 0.970 175.743 174.700 0.122 0.000 0.934 12 T CA -0.140 62.069 62.100 0.181 0.000 1.091 12 T CB 0.306 69.059 68.868 -0.192 0.000 0.896 12 T HN 0.400 nan 8.240 nan 0.000 0.515 13 I N 2.811 123.418 120.570 0.063 0.000 2.729 13 I HA 0.183 4.353 4.170 0.000 0.000 0.256 13 I C 0.690 176.799 176.117 -0.013 0.000 1.115 13 I CA 0.741 62.062 61.300 0.035 0.000 1.446 13 I CB -0.316 37.696 38.000 0.019 0.000 1.176 13 I HN 0.300 nan 8.210 nan 0.000 0.446 14 V N 2.205 122.090 119.914 -0.048 0.000 2.925 14 V HA 0.511 4.631 4.120 0.000 0.000 0.311 14 V C -0.604 175.440 176.094 -0.084 0.000 1.104 14 V CA -0.587 61.682 62.300 -0.052 0.000 0.954 14 V CB 3.310 35.123 31.823 -0.017 0.000 1.022 14 V HN -0.003 nan 8.190 nan 0.000 0.427 15 I N 2.504 123.021 120.570 -0.089 0.000 2.582 15 I HA 0.850 5.020 4.170 0.000 0.000 0.292 15 I C -0.191 175.906 176.117 -0.034 0.000 1.066 15 I CA -0.685 60.560 61.300 -0.092 0.000 1.053 15 I CB 2.167 40.062 38.000 -0.174 0.000 1.241 15 I HN 0.731 nan 8.210 nan 0.000 0.421 16 A N 4.480 127.300 122.820 -0.000 0.000 2.414 16 A HA 1.005 5.326 4.320 0.000 0.000 0.306 16 A C -1.068 176.527 177.584 0.019 0.000 1.054 16 A CA -0.494 51.552 52.037 0.015 0.000 0.724 16 A CB 1.899 20.923 19.000 0.040 0.000 1.267 16 A HN 0.910 nan 8.150 nan 0.000 0.418 17 A N 1.117 123.945 122.820 0.013 0.000 2.594 17 A HA 0.646 4.966 4.320 0.000 0.000 0.295 17 A C -0.016 177.574 177.584 0.011 0.000 1.071 17 A CA 0.028 52.075 52.037 0.016 0.000 0.685 17 A CB 0.918 19.926 19.000 0.013 0.000 1.285 17 A HN 0.930 nan 8.150 nan 0.000 0.405 18 D N 0.341 120.750 120.400 0.014 0.000 2.269 18 D HA -0.056 4.584 4.640 0.000 0.000 0.208 18 D C -0.186 176.118 176.300 0.008 0.000 0.963 18 D CA 0.882 54.887 54.000 0.009 0.000 0.864 18 D CB -0.069 40.739 40.800 0.012 0.000 0.936 18 D HN 0.256 nan 8.370 nan 0.000 0.505 19 N N 0.812 119.518 118.700 0.009 0.000 2.699 19 N HA 0.115 4.855 4.740 0.000 0.000 0.232 19 N C 0.751 176.265 175.510 0.007 0.000 1.027 19 N CA -0.387 52.668 53.050 0.008 0.000 0.920 19 N CB 1.603 40.095 38.487 0.008 0.000 1.148 19 N HN 0.009 nan 8.380 nan 0.000 0.509 20 L N 1.763 122.989 121.223 0.005 0.000 2.081 20 L HA -0.141 4.199 4.340 0.000 0.000 0.212 20 L C 2.149 179.022 176.870 0.005 0.000 1.080 20 L CA 1.883 56.725 54.840 0.004 0.000 0.754 20 L CB -0.118 41.943 42.059 0.004 0.000 0.893 20 L HN 0.512 nan 8.230 nan 0.000 0.433 21 E N -0.235 119.969 120.200 0.007 0.000 2.110 21 E HA -0.244 4.106 4.350 0.000 0.000 0.193 21 E C 1.925 178.531 176.600 0.010 0.000 0.988 21 E CA 1.061 57.466 56.400 0.009 0.000 0.804 21 E CB 0.013 29.718 29.700 0.008 0.000 0.745 21 E HN 0.482 nan 8.360 nan 0.000 0.458 22 K N 0.502 120.908 120.400 0.009 0.000 2.209 22 K HA -0.129 4.191 4.320 0.000 0.000 0.204 22 K C 2.207 178.816 176.600 0.015 0.000 1.048 22 K CA 1.339 57.633 56.287 0.012 0.000 0.940 22 K CB -0.238 32.269 32.500 0.012 0.000 0.729 22 K HN 0.462 nan 8.250 nan 0.000 0.451 23 I N -2.119 118.454 120.570 0.005 0.000 4.018 23 I HA 0.172 4.342 4.170 0.000 0.000 0.337 23 I C 0.362 176.470 176.117 -0.015 0.000 1.327 23 I CA -0.376 60.916 61.300 -0.012 0.000 1.100 23 I CB 0.259 38.241 38.000 -0.029 0.000 1.025 23 I HN -0.237 nan 8.210 nan 0.000 0.396 24 E N 2.744 122.946 120.200 0.003 0.000 2.397 24 E HA 0.170 4.520 4.350 0.000 0.000 0.254 24 E C -0.200 176.417 176.600 0.028 0.000 1.231 24 E CA -0.193 56.214 56.400 0.012 0.000 0.954 24 E CB 0.573 30.282 29.700 0.015 0.000 1.024 24 E HN 0.324 nan 8.360 nan 0.000 0.481 25 E N -0.318 119.907 120.200 0.042 0.000 2.568 25 E HA 0.006 4.356 4.350 0.000 0.000 0.262 25 E C 0.771 177.408 176.600 0.062 0.000 0.961 25 E CA 0.981 57.422 56.400 0.068 0.000 0.945 25 E CB 0.133 29.872 29.700 0.065 0.000 0.924 25 E HN 0.791 nan 8.360 nan 0.000 0.467 26 G N 2.584 111.432 108.800 0.081 0.000 2.212 26 G HA2 -0.290 3.670 3.960 0.000 0.000 0.266 26 G HA3 -0.290 3.670 3.960 0.000 0.000 0.266 26 G C 0.602 175.539 174.900 0.061 0.000 0.978 26 G CA 0.032 45.175 45.100 0.071 0.000 0.632 26 G HN 0.805 nan 8.290 nan 0.000 0.537 27 G N 0.360 109.193 108.800 0.056 0.000 2.527 27 G HA2 0.545 4.505 3.960 0.000 0.000 0.248 27 G HA3 0.545 4.505 3.960 0.000 0.000 0.248 27 G C -0.381 174.556 174.900 0.062 0.000 1.231 27 G CA -0.155 44.971 45.100 0.043 0.000 0.838 27 G HN 0.173 nan 8.290 nan 0.000 0.570 28 P HA 0.001 nan 4.420 nan 0.000 0.229 28 P C 1.148 178.508 177.300 0.100 0.000 1.160 28 P CA 0.669 63.793 63.100 0.040 0.000 0.777 28 P CB 0.341 32.021 31.700 -0.034 0.000 0.814 29 L N -1.018 120.259 121.223 0.090 0.000 2.769 29 L HA 0.269 4.609 4.340 0.000 0.000 0.240 29 L C 1.252 178.211 176.870 0.148 0.000 1.163 29 L CA -0.356 54.561 54.840 0.128 0.000 0.962 29 L CB -0.010 42.089 42.059 0.068 0.000 1.258 29 L HN -0.161 nan 8.230 nan 0.000 0.513 30 R N 1.959 122.517 120.500 0.097 0.000 2.205 30 R HA 0.354 4.694 4.340 0.000 0.000 0.342 30 R C -1.069 175.214 176.300 -0.029 0.000 1.058 30 R CA -0.369 55.702 56.100 -0.050 0.000 0.904 30 R CB 0.319 30.583 30.300 -0.061 0.000 1.089 30 R HN 0.032 nan 8.270 nan 0.000 0.471 31 F N 2.026 121.749 119.950 -0.377 0.000 2.603 31 F HA 0.487 5.014 4.527 0.000 0.000 0.317 31 F C -1.839 173.684 175.800 -0.463 0.000 1.066 31 F CA -1.560 56.247 58.000 -0.323 0.000 0.941 31 F CB 0.957 39.639 39.000 -0.529 0.000 1.291 31 F HN 0.198 nan 8.300 nan 0.000 0.472 32 Y N 2.431 122.793 120.300 0.102 0.000 2.464 32 Y HA 0.466 5.016 4.550 0.000 0.000 0.326 32 Y C -0.539 175.548 175.900 0.312 0.000 0.969 32 Y CA -0.933 57.240 58.100 0.122 0.000 1.270 32 Y CB 0.588 39.193 38.460 0.242 0.000 1.103 32 Y HN 0.513 nan 8.280 nan 0.000 0.491 33 F N 3.113 123.213 119.950 0.251 0.000 2.589 33 F HA 0.085 4.612 4.527 0.000 0.000 0.352 33 F C 1.408 177.331 175.800 0.204 0.000 1.168 33 F CA 0.588 58.755 58.000 0.278 0.000 1.353 33 F CB 0.708 39.808 39.000 0.167 0.000 1.116 33 F HN 0.488 nan 8.300 nan 0.000 0.608 34 R N 0.071 120.821 120.500 0.417 0.000 2.562 34 R HA 0.164 4.504 4.340 0.000 0.000 0.191 34 R C -0.330 176.074 176.300 0.172 0.000 0.835 34 R CA 0.204 56.397 56.100 0.155 0.000 1.036 34 R CB 0.313 30.713 30.300 0.167 0.000 1.437 34 R HN 0.600 nan 8.270 nan 0.000 0.654 35 H N -0.635 118.550 119.070 0.192 0.000 3.064 35 H HA 0.452 5.008 4.556 0.000 0.000 0.352 35 H C -1.274 174.191 175.328 0.228 0.000 1.260 35 H CA -0.516 55.622 56.048 0.150 0.000 1.160 35 H CB 2.230 32.025 29.762 0.055 0.000 1.879 35 H HN -0.111 nan 8.280 nan 0.000 0.544 36 I N 3.257 123.870 120.570 0.071 0.000 2.436 36 I HA 0.179 4.349 4.170 0.000 0.000 0.289 36 I C -0.766 175.432 176.117 0.136 0.000 1.010 36 I CA -0.590 60.798 61.300 0.147 0.000 1.098 36 I CB 1.857 39.921 38.000 0.106 0.000 1.266 36 I HN 0.333 nan 8.210 nan 0.000 0.434 37 D N 5.516 126.003 120.400 0.146 0.000 2.375 37 D HA 0.343 4.983 4.640 0.000 0.000 0.247 37 D C -1.133 175.072 176.300 -0.160 0.000 1.061 37 D CA -0.157 53.844 54.000 0.002 0.000 0.834 37 D CB 2.436 43.265 40.800 0.049 0.000 1.247 37 D HN 0.366 nan 8.370 nan 0.000 0.489 38 c N 2.642 121.067 118.600 -0.292 0.000 2.355 38 c HA 0.520 5.090 4.570 0.000 0.000 0.332 38 c C -0.605 173.208 174.090 -0.462 0.000 1.255 38 c CA -0.565 55.637 56.329 -0.210 0.000 1.792 38 c CB -0.569 41.898 42.510 -0.072 0.000 2.300 38 c HN 0.477 nan 8.230 nan 0.000 0.515 39 Y N 1.091 121.433 120.300 0.071 0.000 2.462 39 Y HA 0.446 4.996 4.550 0.000 0.000 0.346 39 Y C 0.375 176.316 175.900 0.069 0.000 0.976 39 Y CA -1.023 57.114 58.100 0.062 0.000 1.044 39 Y CB 1.062 39.554 38.460 0.053 0.000 1.230 39 Y HN 0.690 nan 8.280 nan 0.000 0.455 40 K N 3.239 123.761 120.400 0.203 0.000 3.939 40 K HA -0.301 4.019 4.320 0.000 0.000 0.281 40 K C -0.670 175.995 176.600 0.108 0.000 0.981 40 K CA 0.559 56.930 56.287 0.139 0.000 0.833 40 K CB -1.192 31.395 32.500 0.145 0.000 1.501 40 K HN 0.903 nan 8.250 nan 0.000 0.445 41 N N -1.516 117.233 118.700 0.082 0.000 2.714 41 N HA -0.251 4.489 4.740 0.000 0.000 0.252 41 N C 0.199 175.762 175.510 0.089 0.000 1.014 41 N CA 1.332 54.422 53.050 0.067 0.000 0.735 41 N CB -1.445 37.074 38.487 0.053 0.000 0.924 41 N HN 0.787 nan 8.380 nan 0.000 0.540 42 c N -0.650 118.014 118.600 0.107 0.000 4.185 42 c HA -0.257 4.313 4.570 0.000 0.000 0.297 42 c C 2.050 176.284 174.090 0.239 0.000 1.463 42 c CA 0.987 57.413 56.329 0.162 0.000 2.032 42 c CB -2.352 40.248 42.510 0.151 0.000 1.282 42 c HN 0.795 nan 8.230 nan 0.000 0.770 43 S N -1.479 114.325 115.700 0.174 0.000 2.489 43 S HA 0.060 4.531 4.470 0.000 0.000 0.228 43 S C 0.511 175.241 174.600 0.218 0.000 0.995 43 S CA 1.140 59.425 58.200 0.142 0.000 0.934 43 S CB 0.325 63.579 63.200 0.091 0.000 0.771 43 S HN 0.899 nan 8.310 nan 0.000 0.522 47 I N 3.081 123.695 120.570 0.072 0.000 2.406 47 I HA 0.392 4.562 4.170 0.000 0.000 0.290 47 I C -0.328 175.897 176.117 0.180 0.000 0.999 47 I CA -0.248 61.124 61.300 0.120 0.000 1.124 47 I CB 2.262 40.243 38.000 -0.032 0.000 1.289 47 I HN 0.409 nan 8.210 nan 0.000 0.441 48 T N 6.759 121.443 114.554 0.217 0.000 2.824 48 T HA 0.795 5.145 4.350 0.000 0.000 0.280 48 T C -0.690 174.130 174.700 0.200 0.000 0.995 48 T CA -0.354 61.789 62.100 0.073 0.000 1.009 48 T CB 0.765 69.645 68.868 0.019 0.000 0.955 48 T HN 0.411 nan 8.240 nan 0.000 0.452 49 F N 0.126 119.990 119.950 -0.143 0.000 2.741 49 F HA 0.726 5.253 4.527 0.000 0.000 0.313 49 F C -2.106 173.612 175.800 -0.137 0.000 1.153 49 F CA -1.794 56.176 58.000 -0.050 0.000 0.931 49 F CB 0.869 39.835 39.000 -0.057 0.000 1.335 49 F HN 0.372 nan 8.300 nan 0.000 0.460 50 Y N 0.648 121.139 120.300 0.317 0.000 2.457 50 Y HA 0.747 5.297 4.550 0.000 0.000 0.333 50 Y C -0.436 175.728 175.900 0.441 0.000 1.119 50 Y CA -1.105 57.127 58.100 0.220 0.000 1.143 50 Y CB 2.190 40.761 38.460 0.184 0.000 1.230 50 Y HN 0.558 nan 8.280 nan 0.000 0.469 51 V N 4.458 124.663 119.914 0.485 0.000 2.604 51 V HA 0.444 4.564 4.120 0.000 0.000 0.305 51 V C -0.475 175.829 176.094 0.351 0.000 1.043 51 V CA -0.946 61.633 62.300 0.466 0.000 0.888 51 V CB 1.851 33.911 31.823 0.396 0.000 0.995 51 V HN 0.543 nan 8.190 nan 0.000 0.429 52 I N 3.319 124.092 120.570 0.339 0.000 2.404 52 I HA 0.505 4.675 4.170 0.000 0.000 0.293 52 I C -0.280 175.932 176.117 0.158 0.000 0.992 52 I CA -0.167 61.248 61.300 0.192 0.000 1.149 52 I CB 2.091 40.171 38.000 0.133 0.000 1.315 52 I HN 0.537 nan 8.210 nan 0.000 0.446 53 T N 4.226 118.844 114.554 0.106 0.000 2.892 53 T HA 0.300 4.650 4.350 0.000 0.000 0.311 53 T C -0.008 174.724 174.700 0.053 0.000 1.033 53 T CA -0.563 61.586 62.100 0.082 0.000 0.991 53 T CB 0.333 69.246 68.868 0.075 0.000 0.981 53 T HN 0.764 nan 8.240 nan 0.000 0.457 54 N N 2.666 121.393 118.700 0.045 0.000 2.780 54 N HA -0.204 4.536 4.740 0.000 0.000 0.248 54 N C 0.239 175.759 175.510 0.017 0.000 1.102 54 N CA 0.269 53.337 53.050 0.028 0.000 0.697 54 N CB -0.932 37.569 38.487 0.024 0.000 1.028 54 N HN 0.746 nan 8.380 nan 0.000 0.554 55 N N -0.475 118.234 118.700 0.014 0.000 2.741 55 N HA -0.214 4.526 4.740 0.000 0.000 0.251 55 N C -1.261 174.237 175.510 -0.019 0.000 1.112 55 N CA 1.356 54.399 53.050 -0.012 0.000 0.750 55 N CB -0.300 38.175 38.487 -0.020 0.000 1.119 55 N HN 0.524 nan 8.380 nan 0.000 0.561 56 Q N 0.128 119.930 119.800 0.004 0.000 2.347 56 Q HA 0.324 4.664 4.340 0.000 0.000 0.262 56 Q C -0.463 175.553 176.000 0.026 0.000 0.980 56 Q CA -0.391 55.417 55.803 0.008 0.000 0.867 56 Q CB 1.309 30.062 28.738 0.024 0.000 1.242 56 Q HN 0.312 nan 8.270 nan 0.000 0.453 57 c N 1.743 120.345 118.600 0.005 0.000 2.527 57 c HA 0.441 5.011 4.570 0.000 0.000 0.396 57 c C 0.854 175.058 174.090 0.191 0.000 1.289 57 c CA -0.221 56.143 56.329 0.058 0.000 2.047 57 c CB 0.629 43.045 42.510 -0.157 0.000 2.568 57 c HN 0.685 nan 8.230 nan 0.000 0.573 58 S N 2.479 118.351 115.700 0.286 0.000 2.707 58 S HA 0.350 4.820 4.470 0.000 0.000 0.303 58 S C -0.661 173.989 174.600 0.083 0.000 1.132 58 S CA -0.565 57.741 58.200 0.177 0.000 1.046 58 S CB 0.333 63.592 63.200 0.098 0.000 1.004 58 S HN 0.762 nan 8.310 nan 0.000 0.483 59 K N 3.130 123.463 120.400 -0.112 0.000 2.368 59 K HA 0.400 4.720 4.320 0.000 0.000 0.282 59 K C -0.591 175.742 176.600 -0.444 0.000 1.035 59 K CA 0.321 56.256 56.287 -0.587 0.000 0.973 59 K CB 0.427 32.566 32.500 -0.600 0.000 0.957 59 K HN 0.650 nan 8.250 nan 0.000 0.474 60 T N 1.490 115.636 114.554 -0.680 0.000 2.896 60 T HA 0.327 4.677 4.350 0.000 0.000 0.297 60 T C -0.995 173.211 174.700 -0.823 0.000 1.108 60 T CA -0.736 60.922 62.100 -0.736 0.000 1.004 60 T CB 1.865 70.128 68.868 -1.009 0.000 1.159 60 T HN 0.555 nan 8.240 nan 0.000 0.499 61 T N 0.974 115.233 114.554 -0.491 0.000 2.909 61 T HA 0.757 5.107 4.350 0.000 0.000 0.299 61 T C -1.390 173.236 174.700 -0.124 0.000 1.073 61 T CA -0.526 61.405 62.100 -0.281 0.000 0.999 61 T CB 1.161 69.935 68.868 -0.157 0.000 1.098 61 T HN 0.833 nan 8.240 nan 0.000 0.477 62 V N 1.985 121.891 119.914 -0.014 0.000 3.114 62 V HA 0.783 4.903 4.120 0.000 0.000 0.308 62 V C -1.189 174.898 176.094 -0.012 0.000 1.168 62 V CA -1.074 61.234 62.300 0.012 0.000 1.015 62 V CB 1.813 33.641 31.823 0.009 0.000 1.050 62 V HN 0.926 nan 8.190 nan 0.000 0.433 63 I N 2.128 122.680 120.570 -0.031 0.000 2.404 63 I HA 0.748 4.918 4.170 0.000 0.000 0.293 63 I C 0.708 176.677 176.117 -0.247 0.000 0.992 63 I CA -0.402 60.802 61.300 -0.161 0.000 1.149 63 I CB 1.948 39.791 38.000 -0.262 0.000 1.315 63 I HN 0.982 nan 8.210 nan 0.000 0.446 64 G N 5.075 113.765 108.800 -0.183 0.000 2.388 64 G HA2 0.598 4.558 3.960 0.000 0.000 0.330 64 G HA3 0.598 4.558 3.960 0.000 0.000 0.330 64 G C -1.577 173.247 174.900 -0.127 0.000 1.142 64 G CA -0.251 44.855 45.100 0.011 0.000 0.908 64 G HN 0.395 nan 8.290 nan 0.000 0.473 65 Y N 0.993 121.425 120.300 0.220 0.000 2.335 65 Y HA 0.374 4.925 4.550 0.000 0.000 0.338 65 Y C 0.245 176.108 175.900 -0.063 0.000 0.977 65 Y CA -0.953 57.220 58.100 0.122 0.000 1.114 65 Y CB 2.123 40.613 38.460 0.050 0.000 1.182 65 Y HN 0.474 nan 8.280 nan 0.000 0.463 66 L N 4.546 125.702 121.223 -0.113 0.000 2.455 66 L HA 0.235 4.575 4.340 0.000 0.000 0.272 66 L C -0.436 176.279 176.870 -0.257 0.000 1.174 66 L CA 0.088 54.587 54.840 -0.567 0.000 0.869 66 L CB 0.052 41.783 42.059 -0.546 0.000 1.130 66 L HN 0.605 nan 8.230 nan 0.000 0.474 67 K N 2.838 123.067 120.400 -0.285 0.000 2.267 67 K HA 0.479 4.799 4.320 0.000 0.000 0.236 67 K C 1.105 177.622 176.600 -0.139 0.000 1.030 67 K CA -0.091 56.105 56.287 -0.152 0.000 0.930 67 K CB 0.723 33.152 32.500 -0.119 0.000 1.182 67 K HN 0.704 nan 8.250 nan 0.000 0.474 68 G N 0.873 109.621 108.800 -0.088 0.000 2.422 68 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 68 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 68 G C 0.972 175.831 174.900 -0.068 0.000 1.146 68 G CA 1.046 46.105 45.100 -0.068 0.000 0.769 68 G HN 0.726 nan 8.290 nan 0.000 0.547 69 N N 0.189 118.848 118.700 -0.068 0.000 2.521 69 N HA 0.239 4.979 4.740 0.000 0.000 0.188 69 N C 1.488 176.960 175.510 -0.064 0.000 1.146 69 N CA 0.928 53.946 53.050 -0.053 0.000 0.893 69 N CB -0.176 38.288 38.487 -0.038 0.000 0.975 69 N HN 0.523 nan 8.380 nan 0.000 0.451 70 G N -1.070 107.665 108.800 -0.108 0.000 2.175 70 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 70 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 70 G C 0.202 175.008 174.900 -0.156 0.000 0.982 70 G CA 0.506 45.533 45.100 -0.121 0.000 0.641 70 G HN 0.819 nan 8.290 nan 0.000 0.527 71 T N -1.800 112.653 114.554 -0.168 0.000 2.902 71 T HA 0.706 5.056 4.350 0.000 0.000 0.280 71 T C -0.249 174.235 174.700 -0.358 0.000 0.992 71 T CA -0.660 61.345 62.100 -0.159 0.000 1.015 71 T CB 2.052 70.872 68.868 -0.079 0.000 1.044 71 T HN 0.322 nan 8.240 nan 0.000 0.520 72 Y N -0.315 119.710 120.300 -0.458 0.000 2.429 72 Y HA 0.558 5.108 4.550 0.000 0.000 0.342 72 Y C 0.431 176.053 175.900 -0.463 0.000 1.004 72 Y CA -1.002 56.736 58.100 -0.604 0.000 1.075 72 Y CB 1.923 39.598 38.460 -1.308 0.000 1.214 72 Y HN 0.830 nan 8.280 nan 0.000 0.455 73 E N 1.126 121.322 120.200 -0.006 0.000 2.199 73 E HA 0.552 4.902 4.350 0.000 0.000 0.269 73 E C -1.389 175.366 176.600 0.259 0.000 0.899 73 E CA -0.497 55.973 56.400 0.116 0.000 0.772 73 E CB 1.646 31.413 29.700 0.111 0.000 1.155 73 E HN 0.629 nan 8.360 nan 0.000 0.408 74 T N 2.904 117.624 114.554 0.276 0.000 2.923 74 T HA 0.225 4.575 4.350 0.000 0.000 0.311 74 T C -1.603 173.223 174.700 0.209 0.000 1.183 74 T CA -0.794 61.469 62.100 0.272 0.000 1.020 74 T CB 1.417 70.447 68.868 0.271 0.000 1.165 74 T HN 0.337 nan 8.240 nan 0.000 0.482 75 Q N 3.020 122.940 119.800 0.200 0.000 2.331 75 Q HA 0.597 4.937 4.340 0.000 0.000 0.257 75 Q C -1.253 174.885 176.000 0.229 0.000 0.957 75 Q CA -0.343 55.559 55.803 0.164 0.000 0.923 75 Q CB 1.108 29.923 28.738 0.129 0.000 1.212 75 Q HN 0.635 nan 8.270 nan 0.000 0.443 76 F N 2.243 122.195 119.950 0.002 0.000 2.775 76 F HA 0.103 4.630 4.527 0.000 0.000 0.339 76 F C -0.478 175.302 175.800 -0.033 0.000 1.159 76 F CA -0.398 57.592 58.000 -0.017 0.000 1.145 76 F CB 0.980 39.942 39.000 -0.063 0.000 1.408 76 F HN 0.556 nan 8.300 nan 0.000 0.597 77 E N 3.442 123.258 120.200 -0.640 0.000 2.360 77 E HA -0.155 4.196 4.350 0.000 0.000 0.238 77 E C 0.464 176.960 176.600 -0.174 0.000 1.186 77 E CA 1.546 57.681 56.400 -0.441 0.000 0.719 77 E CB -1.405 27.973 29.700 -0.537 0.000 1.236 77 E HN 1.640 nan 8.360 nan 0.000 0.386 78 G N 0.283 109.021 108.800 -0.104 0.000 2.447 78 G HA2 -0.202 3.758 3.960 0.000 0.000 0.220 78 G HA3 -0.202 3.758 3.960 0.000 0.000 0.220 78 G C -0.606 174.301 174.900 0.013 0.000 1.261 78 G CA -0.254 44.824 45.100 -0.035 0.000 1.000 78 G HN 0.279 nan 8.290 nan 0.000 0.515 79 N N 1.040 119.756 118.700 0.027 0.000 2.438 79 N HA 0.506 5.246 4.740 0.000 0.000 0.282 79 N C -0.556 174.995 175.510 0.070 0.000 1.037 79 N CA -0.520 52.563 53.050 0.055 0.000 0.942 79 N CB 0.561 39.075 38.487 0.045 0.000 1.136 79 N HN 0.586 nan 8.380 nan 0.000 0.481 80 N N 3.513 122.277 118.700 0.108 0.000 2.342 80 N HA 0.411 5.151 4.740 0.000 0.000 0.293 80 N C -0.949 174.668 175.510 0.178 0.000 1.026 80 N CA -0.357 52.774 53.050 0.136 0.000 0.857 80 N CB 1.799 40.373 38.487 0.146 0.000 1.256 80 N HN 0.479 nan 8.380 nan 0.000 0.484 81 I N 3.175 123.838 120.570 0.155 0.000 2.382 81 I HA 0.359 4.529 4.170 0.000 0.000 0.285 81 I C -0.706 175.527 176.117 0.193 0.000 1.007 81 I CA -0.824 60.551 61.300 0.124 0.000 1.142 81 I CB 0.335 38.375 38.000 0.066 0.000 1.289 81 I HN 0.414 nan 8.210 nan 0.000 0.453 82 F N 4.461 124.470 119.950 0.099 0.000 2.611 82 F HA 0.833 5.360 4.527 0.000 0.000 0.324 82 F C -0.779 175.153 175.800 0.219 0.000 1.061 82 F CA -0.766 57.303 58.000 0.114 0.000 0.954 82 F CB 1.666 40.681 39.000 0.025 0.000 1.301 82 F HN 0.421 nan 8.300 nan 0.000 0.482 83 Q N 1.689 121.757 119.800 0.447 0.000 2.426 83 Q HA 0.407 4.747 4.340 0.000 0.000 0.278 83 Q C -3.122 173.093 176.000 0.358 0.000 1.007 83 Q CA -2.291 53.724 55.803 0.354 0.000 0.850 83 Q CB 3.222 32.058 28.738 0.163 0.000 1.427 83 Q HN 0.466 nan 8.270 nan 0.000 0.391 84 P HA 0.121 nan 4.420 nan 0.000 0.276 84 P C -0.170 177.077 177.300 -0.088 0.000 1.235 84 P CA 0.141 63.153 63.100 -0.147 0.000 0.772 84 P CB 0.819 32.358 31.700 -0.268 0.000 0.871 85 L N 2.283 123.412 121.223 -0.158 0.000 2.253 85 L HA 0.178 4.518 4.340 0.000 0.000 0.205 85 L C 0.416 177.327 176.870 0.067 0.000 1.078 85 L CA 0.926 55.667 54.840 -0.164 0.000 0.805 85 L CB -0.081 41.556 42.059 -0.704 0.000 0.963 85 L HN 0.342 nan 8.230 nan 0.000 0.459 86 Y N 0.203 120.449 120.300 -0.089 0.000 2.390 86 Y HA 0.537 5.087 4.550 -0.000 0.000 0.324 86 Y C -1.349 174.565 175.900 0.023 0.000 1.151 86 Y CA -1.479 56.627 58.100 0.011 0.000 1.053 86 Y CB 1.099 39.581 38.460 0.038 0.000 1.277 86 Y HN -0.163 nan 8.280 nan 0.000 0.432 87 I N 6.278 126.557 120.570 -0.485 0.000 2.436 87 I HA 0.569 4.739 4.170 0.000 0.000 0.289 87 I C -0.180 175.645 176.117 -0.486 0.000 1.010 87 I CA -0.630 60.418 61.300 -0.420 0.000 1.098 87 I CB 2.195 40.031 38.000 -0.273 0.000 1.266 87 I HN 0.720 nan 8.210 nan 0.000 0.434 88 T N 0.115 114.485 114.554 -0.306 0.000 2.883 88 T HA 0.266 4.617 4.350 0.000 0.000 0.284 88 T C 0.976 175.685 174.700 0.014 0.000 1.041 88 T CA -0.114 61.891 62.100 -0.159 0.000 1.007 88 T CB 1.621 70.445 68.868 -0.074 0.000 1.220 88 T HN 0.557 nan 8.240 nan 0.000 0.552 89 S N -0.575 115.151 115.700 0.043 0.000 2.453 89 S HA -0.033 4.437 4.470 0.000 0.000 0.231 89 S C 0.781 175.457 174.600 0.127 0.000 1.005 89 S CA 0.863 59.110 58.200 0.079 0.000 0.949 89 S CB -0.467 62.751 63.200 0.030 0.000 0.774 89 S HN 0.696 nan 8.310 nan 0.000 0.510 90 D N 0.600 121.090 120.400 0.150 0.000 2.431 90 D HA 0.282 4.922 4.640 0.000 0.000 0.227 90 D C 0.255 176.756 176.300 0.335 0.000 1.030 90 D CA 0.651 54.747 54.000 0.160 0.000 0.897 90 D CB 0.359 41.223 40.800 0.107 0.000 1.058 90 D HN 0.282 nan 8.370 nan 0.000 0.500 91 K N 0.498 121.049 120.400 0.251 0.000 2.477 91 K HA 0.566 4.886 4.320 0.000 0.000 0.255 91 K C -0.733 175.748 176.600 -0.197 0.000 0.952 91 K CA -0.581 55.752 56.287 0.077 0.000 0.826 91 K CB 2.964 35.489 32.500 0.043 0.000 1.331 91 K HN -0.120 nan 8.250 nan 0.000 0.437 92 I N 1.822 122.090 120.570 -0.503 0.000 2.478 92 I HA 0.340 4.510 4.170 0.000 0.000 0.287 92 I C -0.954 174.838 176.117 -0.542 0.000 1.042 92 I CA -0.799 60.110 61.300 -0.651 0.000 1.067 92 I CB 1.086 38.388 38.000 -1.164 0.000 1.233 92 I HN 0.317 nan 8.210 nan 0.000 0.431 93 F N 6.014 125.742 119.950 -0.370 0.000 2.391 93 F HA 0.498 5.025 4.527 -0.000 0.000 0.359 93 F C -0.245 175.333 175.800 -0.371 0.000 1.122 93 F CA -0.395 57.484 58.000 -0.202 0.000 1.120 93 F CB 0.561 39.562 39.000 0.001 0.000 1.142 93 F HN 0.160 nan 8.300 nan 0.000 0.483 94 F N 0.832 120.777 119.950 -0.008 0.000 2.458 94 F HA 0.530 5.057 4.527 0.000 0.000 0.330 94 F C 0.544 176.333 175.800 -0.017 0.000 1.082 94 F CA -0.795 57.201 58.000 -0.006 0.000 0.995 94 F CB 1.990 41.004 39.000 0.023 0.000 1.170 94 F HN 0.238 nan 8.300 nan 0.000 0.478 95 T N 2.435 117.117 114.554 0.214 0.000 2.888 95 T HA 0.392 4.742 4.350 0.000 0.000 0.284 95 T C -1.085 173.739 174.700 0.206 0.000 1.017 95 T CA -0.565 61.615 62.100 0.134 0.000 1.022 95 T CB 0.768 69.664 68.868 0.046 0.000 1.013 95 T HN 0.740 nan 8.240 nan 0.000 0.465 96 N N 2.915 121.703 118.700 0.147 0.000 2.324 96 N HA 0.344 5.084 4.740 0.000 0.000 0.285 96 N C -1.708 173.862 175.510 0.101 0.000 1.076 96 N CA -0.611 52.529 53.050 0.149 0.000 0.864 96 N CB 1.670 40.201 38.487 0.073 0.000 1.632 96 N HN 0.480 nan 8.380 nan 0.000 0.478 97 K N 1.824 122.286 120.400 0.103 0.000 2.394 97 K HA 0.297 4.617 4.320 0.000 0.000 0.260 97 K C -0.797 175.842 176.600 0.065 0.000 0.967 97 K CA -0.614 55.715 56.287 0.071 0.000 0.855 97 K CB 1.618 34.157 32.500 0.064 0.000 1.101 97 K HN 0.522 nan 8.250 nan 0.000 0.433 101 R N -0.368 120.114 120.500 -0.028 0.000 2.189 101 R HA 0.306 4.646 4.340 0.000 0.000 0.218 101 R C 1.346 177.637 176.300 -0.016 0.000 1.074 101 R CA 1.203 57.289 56.100 -0.023 0.000 0.991 101 R CB -0.384 29.898 30.300 -0.030 0.000 0.883 101 R HN 0.315 nan 8.270 nan 0.000 0.457 102 A N 0.514 123.326 122.820 -0.014 0.000 2.251 102 A HA 0.342 4.662 4.320 0.000 0.000 0.209 102 A C 1.613 179.194 177.584 -0.006 0.000 1.187 102 A CA 0.438 52.470 52.037 -0.009 0.000 0.823 102 A CB -0.133 18.862 19.000 -0.009 0.000 0.846 102 A HN 0.619 nan 8.150 nan 0.000 0.486 103 G N -1.157 107.640 108.800 -0.005 0.000 2.175 103 G HA2 -0.292 3.668 3.960 0.000 0.000 0.244 103 G HA3 -0.292 3.668 3.960 0.000 0.000 0.244 103 G C 0.259 175.160 174.900 0.001 0.000 0.982 103 G CA 0.349 45.448 45.100 -0.001 0.000 0.641 103 G HN 0.765 nan 8.290 nan 0.000 0.527 104 Q N 0.425 120.225 119.800 -0.000 0.000 2.361 104 Q HA 0.421 4.761 4.340 0.000 0.000 0.276 104 Q C -0.168 175.835 176.000 0.006 0.000 1.022 104 Q CA 0.309 56.113 55.803 0.002 0.000 0.898 104 Q CB 0.381 29.119 28.738 0.000 0.000 1.246 104 Q HN 0.312 nan 8.270 nan 0.000 0.410 105 E N 1.634 121.840 120.200 0.009 0.000 2.151 105 E HA 0.330 4.680 4.350 0.000 0.000 0.275 105 E C -1.591 175.019 176.600 0.016 0.000 0.936 105 E CA -0.278 56.131 56.400 0.015 0.000 0.777 105 E CB 1.737 31.447 29.700 0.017 0.000 1.108 105 E HN 0.502 nan 8.360 nan 0.000 0.401 106 T N 4.659 119.225 114.554 0.020 0.000 2.812 106 T HA 0.468 4.818 4.350 0.000 0.000 0.282 106 T C -0.395 174.323 174.700 0.030 0.000 0.990 106 T CA -0.937 61.176 62.100 0.021 0.000 0.960 106 T CB 0.634 69.513 68.868 0.018 0.000 0.948 106 T HN 0.351 nan 8.240 nan 0.000 0.438 110 V N 5.963 125.958 119.914 0.135 0.000 2.540 110 V HA 0.539 4.659 4.120 0.000 0.000 0.302 110 V C -0.471 175.688 176.094 0.109 0.000 1.035 110 V CA -0.783 61.580 62.300 0.106 0.000 0.873 110 V CB 2.202 34.113 31.823 0.146 0.000 0.992 110 V HN 0.395 nan 8.190 nan 0.000 0.428 111 V N 4.152 124.045 119.914 -0.035 0.000 2.334 111 V HA 0.735 4.855 4.120 0.000 0.000 0.281 111 V C 0.496 176.515 176.094 -0.124 0.000 1.016 111 V CA -0.450 61.709 62.300 -0.236 0.000 0.832 111 V CB 1.331 32.901 31.823 -0.423 0.000 0.999 111 V HN 0.986 nan 8.190 nan 0.000 0.439 112 A N 3.892 126.615 122.820 -0.161 0.000 2.303 112 A HA 0.977 5.297 4.320 0.000 0.000 0.317 112 A C 0.413 177.980 177.584 -0.029 0.000 1.149 112 A CA 0.169 52.122 52.037 -0.140 0.000 0.822 112 A CB 1.331 19.976 19.000 -0.592 0.000 1.131 112 A HN 1.150 nan 8.150 nan 0.000 0.493 113 G N -0.082 108.878 108.800 0.267 0.000 2.649 113 G HA2 0.477 4.437 3.960 0.000 0.000 0.290 113 G HA3 0.477 4.437 3.960 0.000 0.000 0.290 113 G C -0.151 174.985 174.900 0.393 0.000 1.426 113 G CA -0.548 44.771 45.100 0.365 0.000 0.794 113 G HN 0.415 nan 8.290 nan 0.000 0.483 114 K N -0.475 120.051 120.400 0.210 0.000 2.366 114 K HA 0.186 4.506 4.320 0.000 0.000 0.198 114 K C 1.594 178.293 176.600 0.164 0.000 1.044 114 K CA 1.139 57.484 56.287 0.097 0.000 0.973 114 K CB 0.797 33.265 32.500 -0.054 0.000 0.767 114 K HN 1.067 nan 8.250 nan 0.000 0.475 115 G N 0.933 109.799 108.800 0.109 0.000 3.611 115 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 115 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 115 G C -0.192 174.700 174.900 -0.014 0.000 1.023 115 G CA -0.308 44.782 45.100 -0.017 0.000 0.887 115 G HN 0.415 nan 8.290 nan 0.000 0.420 116 N N 1.557 120.264 118.700 0.012 0.000 2.381 116 N HA 0.627 5.367 4.740 0.000 0.000 0.254 116 N C 0.427 175.952 175.510 0.024 0.000 1.264 116 N CA 0.283 53.339 53.050 0.010 0.000 0.942 116 N CB 0.704 39.199 38.487 0.014 0.000 1.190 116 N HN 0.729 nan 8.380 nan 0.000 0.495 117 A N 0.034 122.866 122.820 0.020 0.000 2.406 117 A HA 0.333 4.653 4.320 0.000 0.000 0.243 117 A C -0.107 177.502 177.584 0.043 0.000 1.082 117 A CA -0.486 51.567 52.037 0.027 0.000 0.786 117 A CB -0.268 18.746 19.000 0.023 0.000 1.029 117 A HN 0.569 nan 8.150 nan 0.000 0.495 118 L N 1.346 122.599 121.223 0.050 0.000 2.456 118 L HA 0.239 4.580 4.340 0.000 0.000 0.272 118 L C 1.567 178.484 176.870 0.078 0.000 1.189 118 L CA 0.786 55.673 54.840 0.078 0.000 0.846 118 L CB 0.423 42.540 42.059 0.097 0.000 1.111 118 L HN 0.911 nan 8.230 nan 0.000 0.475 119 T N 0.585 115.194 114.554 0.092 0.000 2.754 119 T HA 0.254 4.604 4.350 0.000 0.000 0.286 119 T C -1.795 172.950 174.700 0.074 0.000 0.997 119 T CA -1.366 60.778 62.100 0.074 0.000 0.982 119 T CB 0.493 69.406 68.868 0.075 0.000 1.027 119 T HN 0.433 nan 8.240 nan 0.000 0.529 120 P HA -0.058 nan 4.420 nan 0.000 0.215 120 P C 1.478 178.806 177.300 0.047 0.000 1.153 120 P CA 1.175 64.302 63.100 0.045 0.000 0.853 120 P CB 0.033 31.751 31.700 0.030 0.000 0.788 121 E N -0.307 119.919 120.200 0.044 0.000 2.077 121 E HA -0.199 4.151 4.350 0.000 0.000 0.193 121 E C 1.970 178.604 176.600 0.055 0.000 0.989 121 E CA 1.040 57.457 56.400 0.029 0.000 0.800 121 E CB -0.326 29.387 29.700 0.022 0.000 0.746 121 E HN 0.417 nan 8.360 nan 0.000 0.452 122 E N 0.558 120.838 120.200 0.132 0.000 2.110 122 E HA -0.140 4.210 4.350 0.000 0.000 0.193 122 E C 1.899 178.660 176.600 0.268 0.000 0.988 122 E CA 0.587 57.147 56.400 0.268 0.000 0.804 122 E CB 0.039 29.946 29.700 0.346 0.000 0.745 122 E HN 0.161 nan 8.360 nan 0.000 0.458 123 N N 0.773 119.573 118.700 0.168 0.000 2.244 123 N HA -0.179 4.561 4.740 0.000 0.000 0.183 123 N C 1.791 177.364 175.510 0.104 0.000 1.016 123 N CA 0.991 54.127 53.050 0.143 0.000 0.866 123 N CB -0.038 38.506 38.487 0.095 0.000 0.980 123 N HN 0.144 nan 8.380 nan 0.000 0.430 124 E N 1.335 121.564 120.200 0.048 0.000 2.072 124 E HA -0.003 4.347 4.350 0.000 0.000 0.191 124 E C 2.002 178.559 176.600 -0.071 0.000 0.985 124 E CA 0.736 57.131 56.400 -0.009 0.000 0.801 124 E CB -0.308 29.368 29.700 -0.041 0.000 0.750 124 E HN 0.313 nan 8.360 nan 0.000 0.452 125 I N 0.585 121.080 120.570 -0.124 0.000 2.163 125 I HA -0.276 3.894 4.170 0.000 0.000 0.243 125 I C 2.549 178.549 176.117 -0.194 0.000 1.085 125 I CA 1.062 62.153 61.300 -0.348 0.000 1.347 125 I CB -0.352 37.330 38.000 -0.529 0.000 1.044 125 I HN 0.252 nan 8.210 nan 0.000 0.408 126 L N 0.465 121.802 121.223 0.190 0.000 2.012 126 L HA -0.227 4.113 4.340 0.000 0.000 0.210 126 L C 2.618 179.621 176.870 0.222 0.000 1.073 126 L CA 1.642 56.713 54.840 0.385 0.000 0.748 126 L CB -0.151 42.136 42.059 0.380 0.000 0.891 126 L HN 0.056 nan 8.230 nan 0.000 0.431 127 V N -0.004 119.993 119.914 0.138 0.000 2.407 127 V HA -0.325 3.795 4.120 0.000 0.000 0.248 127 V C 2.492 178.708 176.094 0.204 0.000 1.055 127 V CA 1.893 64.287 62.300 0.157 0.000 1.049 127 V CB -0.568 31.344 31.823 0.149 0.000 0.662 127 V HN 0.563 nan 8.190 nan 0.000 0.455 128 Q N -1.094 118.722 119.800 0.027 0.000 2.084 128 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 128 Q C 2.190 178.183 176.000 -0.012 0.000 0.978 128 Q CA 1.713 57.478 55.803 -0.063 0.000 0.844 128 Q CB -0.231 28.326 28.738 -0.301 0.000 0.898 128 Q HN 0.574 nan 8.270 nan 0.000 0.426 129 F N 0.508 120.488 119.950 0.050 0.000 2.186 129 F HA -0.115 4.412 4.527 0.000 0.000 0.299 129 F C 2.349 178.190 175.800 0.069 0.000 1.090 129 F CA 0.879 58.912 58.000 0.056 0.000 1.307 129 F CB -0.863 38.182 39.000 0.076 0.000 1.019 129 F HN 0.052 nan 8.300 nan 0.000 0.489 130 A N -0.518 122.445 122.820 0.237 0.000 1.877 130 A HA -0.205 4.116 4.320 0.000 0.000 0.216 130 A C 2.179 179.765 177.584 0.004 0.000 1.186 130 A CA 1.738 53.826 52.037 0.085 0.000 0.620 130 A CB -1.109 17.895 19.000 0.006 0.000 0.822 130 A HN 0.415 nan 8.150 nan 0.000 0.443 131 H N -0.827 118.283 119.070 0.068 0.000 2.352 131 H HA -0.150 4.407 4.556 0.000 0.000 0.299 131 H C 2.143 177.502 175.328 0.053 0.000 1.097 131 H CA 1.829 57.902 56.048 0.042 0.000 1.311 131 H CB -0.181 29.588 29.762 0.012 0.000 1.377 131 H HN 0.781 nan 8.280 nan 0.000 0.504 132 E N 0.859 121.171 120.200 0.186 0.000 2.110 132 E HA -0.138 4.212 4.350 0.000 0.000 0.193 132 E C 1.306 177.979 176.600 0.122 0.000 0.988 132 E CA 0.854 57.342 56.400 0.146 0.000 0.804 132 E CB 0.275 30.083 29.700 0.180 0.000 0.745 132 E HN 0.130 nan 8.360 nan 0.000 0.458 133 K N 0.516 120.989 120.400 0.121 0.000 2.404 133 K HA 0.071 4.391 4.320 0.000 0.000 0.194 133 K C -0.095 176.539 176.600 0.057 0.000 1.023 133 K CA 0.106 56.447 56.287 0.088 0.000 1.094 133 K CB 0.441 32.998 32.500 0.095 0.000 0.841 133 K HN 0.107 nan 8.250 nan 0.000 0.523 134 K N 0.728 121.156 120.400 0.047 0.000 3.181 134 K HA -0.153 4.167 4.320 0.000 0.000 0.269 134 K C -0.659 175.942 176.600 0.002 0.000 1.097 134 K CA 0.363 56.663 56.287 0.022 0.000 0.783 134 K CB -1.656 30.863 32.500 0.032 0.000 1.267 134 K HN 0.170 nan 8.250 nan 0.000 0.484 135 I N 1.168 121.726 120.570 -0.019 0.000 2.389 135 I HA 0.252 4.422 4.170 0.000 0.000 0.288 135 I C -2.102 173.969 176.117 -0.076 0.000 0.999 135 I CA -2.588 58.698 61.300 -0.024 0.000 1.129 135 I CB 1.511 39.514 38.000 0.005 0.000 1.288 135 I HN -0.152 nan 8.210 nan 0.000 0.444 136 P HA 0.000 nan 4.420 nan 0.000 0.265 136 P C 0.977 178.230 177.300 -0.077 0.000 1.193 136 P CA -0.102 62.953 63.100 -0.075 0.000 0.765 136 P CB 0.733 32.413 31.700 -0.033 0.000 0.823 137 V N 3.158 123.010 119.914 -0.105 0.000 2.594 137 V HA -0.218 3.902 4.120 0.000 0.000 0.253 137 V C 2.126 178.212 176.094 -0.014 0.000 1.069 137 V CA 1.911 64.178 62.300 -0.056 0.000 1.082 137 V CB -1.167 30.635 31.823 -0.035 0.000 0.680 137 V HN 0.665 nan 8.190 nan 0.000 0.469 138 E N 0.508 120.701 120.200 -0.011 0.000 2.409 138 E HA -0.193 4.157 4.350 0.000 0.000 0.198 138 E C 1.032 177.632 176.600 0.000 0.000 1.024 138 E CA 1.046 57.447 56.400 0.000 0.000 0.861 138 E CB -0.622 29.080 29.700 0.002 0.000 0.788 138 E HN 0.746 nan 8.360 nan 0.000 0.521 139 N N 0.744 119.441 118.700 -0.005 0.000 2.276 139 N HA 0.191 4.931 4.740 0.000 0.000 0.212 139 N C -0.221 175.290 175.510 0.002 0.000 1.127 139 N CA -0.185 52.864 53.050 -0.002 0.000 0.834 139 N CB 0.390 38.874 38.487 -0.004 0.000 1.014 139 N HN 0.114 nan 8.380 nan 0.000 0.491 140 I N 2.217 122.791 120.570 0.007 0.000 2.312 140 I HA 0.181 4.351 4.170 0.000 0.000 0.291 140 I C -0.370 175.752 176.117 0.009 0.000 1.031 140 I CA -0.223 61.086 61.300 0.015 0.000 1.293 140 I CB 0.863 38.881 38.000 0.031 0.000 1.403 140 I HN -0.131 nan 8.210 nan 0.000 0.484 141 L N 6.556 127.777 121.223 -0.003 0.000 2.313 141 L HA 0.391 4.731 4.340 0.000 0.000 0.283 141 L C -0.347 176.516 176.870 -0.012 0.000 1.013 141 L CA -0.652 54.183 54.840 -0.008 0.000 0.816 141 L CB 1.253 43.299 42.059 -0.021 0.000 1.236 141 L HN 0.518 nan 8.230 nan 0.000 0.419 142 N N 3.257 121.958 118.700 0.001 0.000 2.415 142 N HA 0.215 4.955 4.740 0.000 0.000 0.246 142 N C 0.878 176.394 175.510 0.010 0.000 1.078 142 N CA -0.167 52.886 53.050 0.006 0.000 0.942 142 N CB 0.718 39.214 38.487 0.015 0.000 1.140 142 N HN 0.607 nan 8.380 nan 0.000 0.501 143 I N 0.032 120.603 120.570 0.001 0.000 4.018 143 I HA 0.225 4.395 4.170 0.000 0.000 0.337 143 I C 1.191 177.384 176.117 0.128 0.000 1.327 143 I CA -0.149 61.173 61.300 0.037 0.000 1.100 143 I CB 0.209 38.175 38.000 -0.056 0.000 1.025 143 I HN 0.291 nan 8.210 nan 0.000 0.396 144 L N 2.385 123.664 121.223 0.094 0.000 2.079 144 L HA -0.038 4.302 4.340 0.000 0.000 0.210 144 L C 2.603 179.520 176.870 0.078 0.000 1.081 144 L CA 2.199 57.109 54.840 0.116 0.000 0.752 144 L CB -0.538 41.555 42.059 0.056 0.000 0.896 144 L HN 0.353 nan 8.230 nan 0.000 0.433 145 A N -1.394 121.456 122.820 0.049 0.000 2.070 145 A HA -0.190 4.130 4.320 0.000 0.000 0.220 145 A C 2.158 179.753 177.584 0.020 0.000 1.159 145 A CA 1.878 53.926 52.037 0.020 0.000 0.656 145 A CB -1.173 17.836 19.000 0.015 0.000 0.800 145 A HN 0.624 nan 8.150 nan 0.000 0.453 146 T N -2.999 111.598 114.554 0.071 0.000 3.107 146 T HA 0.075 4.425 4.350 0.000 0.000 0.249 146 T C 0.357 175.005 174.700 -0.087 0.000 1.096 146 T CA 0.344 62.473 62.100 0.048 0.000 1.012 146 T CB -0.180 68.768 68.868 0.134 0.000 0.977 146 T HN 0.248 nan 8.240 nan 0.000 0.527 147 D N 3.431 123.767 120.400 -0.107 0.000 2.416 147 D HA 0.070 4.710 4.640 0.000 0.000 0.240 147 D C 1.069 177.193 176.300 -0.294 0.000 1.250 147 D CA 0.060 53.816 54.000 -0.406 0.000 0.967 147 D CB 0.673 41.406 40.800 -0.112 0.000 1.059 147 D HN 0.443 nan 8.370 nan 0.000 0.512 148 T N -0.339 114.016 114.554 -0.331 0.000 3.206 148 T HA 0.162 4.512 4.350 0.000 0.000 0.253 148 T C 0.900 175.431 174.700 -0.280 0.000 1.042 148 T CA -0.550 61.410 62.100 -0.233 0.000 0.931 148 T CB -0.709 68.056 68.868 -0.172 0.000 1.029 148 T HN 0.234 nan 8.240 nan 0.000 0.564 149 c N 2.342 120.697 118.600 -0.409 0.000 2.382 149 c HA 0.554 5.124 4.570 0.000 0.000 0.363 149 c C -2.012 171.837 174.090 -0.403 0.000 1.213 149 c CA -1.698 54.278 56.329 -0.589 0.000 2.363 149 c CB 0.655 42.462 42.510 -1.170 0.000 2.397 149 c HN 0.328 nan 8.230 nan 0.000 0.573 150 P HA 0.105 nan 4.420 nan 0.000 0.263 150 P C -0.111 177.212 177.300 0.038 0.000 1.175 150 P CA 0.462 63.510 63.100 -0.086 0.000 0.761 150 P CB 0.328 32.033 31.700 0.008 0.000 0.794 151 E N 0.000 120.255 120.200 0.091 0.000 2.725 151 E HA 0.000 4.350 4.350 0.000 0.000 0.291 151 E CA 0.000 56.538 56.400 0.230 0.000 0.976 151 E CB 0.000 29.799 29.700 0.164 0.000 0.812 151 E HN 0.000 nan 8.360 nan 0.000 0.440