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 2fu0_1_A DATA FIRST_RESID 5 DATA SEQUENCE PKSAIIYTTM GDIHISLFYK ECKKTVQNFS VHSINGYYNN CIFHRVIKHF DATA SEQUENCE MVQTGDPSGD GTGGESIWGN EFEDEFFDHL NHSKPFMVSM ANCGPNTNGS DATA SEQUENCE QFFITTVPCP WLDFKHTVFG KVTQGSKIVL DIEKVRTDKR DKPLEDIKIL DATA SEQUENCE NIKIN 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.183 177.300 -0.196 0.000 1.155 5 P CA 0.000 63.037 63.100 -0.105 0.000 0.800 5 P CB 0.000 31.709 31.700 0.014 0.000 0.726 6 K N 0.309 120.558 120.400 -0.251 0.000 2.276 6 K HA 0.308 4.629 4.320 0.001 0.000 0.198 6 K C 0.692 177.254 176.600 -0.064 0.000 1.052 6 K CA 0.643 56.770 56.287 -0.267 0.000 0.984 6 K CB 0.413 32.744 32.500 -0.282 0.000 0.836 6 K HN 0.666 nan 8.250 nan 0.000 0.490 7 S N -0.807 114.865 115.700 -0.047 0.000 2.615 7 S HA 0.754 5.225 4.470 0.001 0.000 0.269 7 S C -1.477 173.121 174.600 -0.004 0.000 1.161 7 S CA -0.812 57.369 58.200 -0.030 0.000 0.817 7 S CB 2.098 65.282 63.200 -0.027 0.000 1.131 7 S HN 0.151 nan 8.310 nan 0.000 0.467 8 A N 0.382 123.193 122.820 -0.015 0.000 2.556 8 A HA 0.872 5.193 4.320 0.001 0.000 0.294 8 A C -1.456 176.042 177.584 -0.143 0.000 1.091 8 A CA -0.894 51.142 52.037 -0.003 0.000 0.704 8 A CB 1.120 20.223 19.000 0.172 0.000 1.300 8 A HN 0.918 nan 8.150 nan 0.000 0.406 9 I N 1.418 121.840 120.570 -0.246 0.000 2.447 9 I HA 0.359 4.530 4.170 0.001 0.000 0.287 9 I C -0.939 174.882 176.117 -0.493 0.000 1.023 9 I CA -0.214 60.743 61.300 -0.572 0.000 1.083 9 I CB 1.750 39.178 38.000 -0.952 0.000 1.245 9 I HN 0.463 nan 8.210 nan 0.000 0.434 10 I N 6.617 126.988 120.570 -0.332 0.000 2.297 10 I HA 0.225 4.396 4.170 0.001 0.000 0.291 10 I C -0.834 175.177 176.117 -0.176 0.000 1.033 10 I CA -0.556 60.678 61.300 -0.109 0.000 1.253 10 I CB 0.324 38.394 38.000 0.117 0.000 1.396 10 I HN 0.405 nan 8.210 nan 0.000 0.476 11 Y N 4.768 125.109 120.300 0.068 0.000 2.365 11 Y HA 0.340 4.891 4.550 0.002 0.000 0.340 11 Y C 1.058 177.022 175.900 0.108 0.000 1.016 11 Y CA -0.492 57.648 58.100 0.067 0.000 1.196 11 Y CB 0.939 39.423 38.460 0.041 0.000 1.167 11 Y HN 0.532 nan 8.280 nan 0.000 0.509 12 T N -2.807 111.884 114.554 0.228 0.000 2.907 12 T HA 0.246 4.596 4.350 0.001 0.000 0.290 12 T C 1.028 175.816 174.700 0.146 0.000 1.066 12 T CA -0.299 61.928 62.100 0.211 0.000 1.012 12 T CB 1.389 70.395 68.868 0.229 0.000 1.184 12 T HN 0.601 nan 8.240 nan 0.000 0.522 13 T N -0.847 113.782 114.554 0.124 0.000 3.051 13 T HA 0.063 4.413 4.350 0.001 0.000 0.269 13 T C 1.456 176.183 174.700 0.045 0.000 1.127 13 T CA 0.664 62.812 62.100 0.079 0.000 1.107 13 T CB -0.494 68.417 68.868 0.072 0.000 0.898 13 T HN 0.595 nan 8.240 nan 0.000 0.517 14 M N 0.691 120.307 119.600 0.026 0.000 2.333 14 M HA 0.418 4.898 4.480 0.001 0.000 0.257 14 M C 1.084 177.385 176.300 0.003 0.000 1.078 14 M CA 0.043 55.338 55.300 -0.009 0.000 1.005 14 M CB 0.830 33.391 32.600 -0.065 0.000 1.444 14 M HN 0.593 nan 8.290 nan 0.000 0.496 15 G N 0.446 109.270 108.800 0.039 0.000 2.343 15 G HA2 -0.075 3.886 3.960 0.001 0.000 0.562 15 G HA3 -0.075 3.886 3.960 0.001 0.000 0.562 15 G C -2.080 172.859 174.900 0.066 0.000 1.269 15 G CA -1.095 44.036 45.100 0.053 0.000 1.011 15 G HN 0.195 nan 8.290 nan 0.000 0.498 16 D N 0.028 120.466 120.400 0.064 0.000 2.256 16 D HA 0.655 5.296 4.640 0.001 0.000 0.246 16 D C -0.092 176.244 176.300 0.061 0.000 1.042 16 D CA -0.049 53.970 54.000 0.032 0.000 0.841 16 D CB 1.809 42.632 40.800 0.038 0.000 1.223 16 D HN 0.519 nan 8.370 nan 0.000 0.470 17 I N 2.168 122.739 120.570 0.003 0.000 2.382 17 I HA 0.165 4.336 4.170 0.001 0.000 0.286 17 I C 0.085 176.199 176.117 -0.005 0.000 1.002 17 I CA -0.617 60.708 61.300 0.040 0.000 1.135 17 I CB 1.191 39.219 38.000 0.048 0.000 1.288 17 I HN 0.143 nan 8.210 nan 0.000 0.448 18 H N 6.948 125.950 119.070 -0.114 0.000 2.473 18 H HA 0.597 5.154 4.556 0.001 0.000 0.327 18 H C -0.650 174.610 175.328 -0.114 0.000 1.105 18 H CA -0.579 55.399 56.048 -0.115 0.000 1.280 18 H CB 2.418 32.119 29.762 -0.102 0.000 1.450 18 H HN 0.383 nan 8.280 nan 0.000 0.492 19 I N 2.253 122.802 120.570 -0.035 0.000 2.533 19 I HA 0.052 4.223 4.170 0.001 0.000 0.290 19 I C -0.075 175.954 176.117 -0.147 0.000 1.056 19 I CA -0.582 60.639 61.300 -0.132 0.000 1.057 19 I CB 2.004 39.884 38.000 -0.201 0.000 1.240 19 I HN 0.549 nan 8.210 nan 0.000 0.423 20 S N 6.825 122.404 115.700 -0.201 0.000 2.554 20 S HA 0.732 5.202 4.470 0.001 0.000 0.278 20 S C -0.627 173.717 174.600 -0.426 0.000 1.242 20 S CA -0.750 57.323 58.200 -0.211 0.000 1.051 20 S CB 1.220 64.338 63.200 -0.136 0.000 0.986 20 S HN 0.444 nan 8.310 nan 0.000 0.502 21 L N 1.866 122.928 121.223 -0.269 0.000 2.325 21 L HA 0.486 4.826 4.340 0.001 0.000 0.278 21 L C -0.738 176.048 176.870 -0.138 0.000 1.023 21 L CA -0.866 53.811 54.840 -0.273 0.000 0.811 21 L CB 0.929 42.988 42.059 0.000 0.000 1.249 21 L HN 0.665 nan 8.230 nan 0.000 0.431 22 F N 2.351 122.341 119.950 0.067 0.000 2.606 22 F HA 0.137 4.665 4.527 0.002 0.000 0.347 22 F C 1.074 176.829 175.800 -0.074 0.000 1.207 22 F CA -1.069 56.898 58.000 -0.055 0.000 1.306 22 F CB -0.869 38.050 39.000 -0.135 0.000 1.657 22 F HN 0.396 nan 8.300 nan 0.000 0.606 23 Y N -0.564 119.800 120.300 0.107 0.000 2.352 23 Y HA -0.065 4.486 4.550 0.001 0.000 0.292 23 Y C 1.784 177.707 175.900 0.038 0.000 1.136 23 Y CA 0.816 58.954 58.100 0.065 0.000 1.227 23 Y CB -0.550 37.937 38.460 0.045 0.000 0.991 23 Y HN 0.092 nan 8.280 nan 0.000 0.545 24 K N 0.472 120.440 120.400 -0.720 0.000 2.057 24 K HA -0.141 4.180 4.320 0.001 0.000 0.207 24 K C 1.547 177.985 176.600 -0.270 0.000 1.049 24 K CA 2.006 58.012 56.287 -0.469 0.000 0.931 24 K CB -0.090 32.088 32.500 -0.536 0.000 0.714 24 K HN 0.431 nan 8.250 nan 0.000 0.440 25 E N -0.037 119.946 120.200 -0.362 0.000 2.065 25 E HA 0.015 4.366 4.350 0.001 0.000 0.191 25 E C 0.678 177.096 176.600 -0.303 0.000 0.960 25 E CA 0.560 56.550 56.400 -0.682 0.000 0.824 25 E CB 0.219 29.112 29.700 -1.346 0.000 0.793 25 E HN 0.116 nan 8.360 nan 0.000 0.459 26 C N 3.004 122.247 119.300 -0.094 0.000 2.865 26 C HA 0.268 4.729 4.460 0.001 0.000 0.545 26 C C 1.297 176.370 174.990 0.139 0.000 1.154 26 C CA -0.730 58.374 59.018 0.143 0.000 1.375 26 C CB -1.266 26.605 27.740 0.219 0.000 1.627 26 C HN 0.318 nan 8.230 nan 0.000 0.623 27 K N 1.147 121.616 120.400 0.115 0.000 2.032 27 K HA -0.174 4.147 4.320 0.001 0.000 0.209 27 K C 2.001 178.663 176.600 0.103 0.000 1.048 27 K CA 1.386 57.736 56.287 0.106 0.000 0.927 27 K CB 0.049 32.601 32.500 0.087 0.000 0.712 27 K HN 0.570 nan 8.250 nan 0.000 0.441 28 K N 0.210 120.665 120.400 0.092 0.000 2.097 28 K HA -0.063 4.258 4.320 0.001 0.000 0.205 28 K C 2.172 178.825 176.600 0.087 0.000 1.050 28 K CA 1.397 57.728 56.287 0.073 0.000 0.938 28 K CB 0.024 32.468 32.500 -0.093 0.000 0.718 28 K HN 0.135 nan 8.250 nan 0.000 0.442 29 T N 0.866 115.510 114.554 0.150 0.000 2.777 29 T HA -0.084 4.267 4.350 0.001 0.000 0.266 29 T C 1.957 176.625 174.700 -0.054 0.000 1.040 29 T CA 0.986 63.170 62.100 0.140 0.000 1.141 29 T CB -0.086 68.871 68.868 0.149 0.000 0.868 29 T HN -0.065 nan 8.240 nan 0.000 0.444 30 V N 1.633 121.570 119.914 0.038 0.000 2.343 30 V HA -0.212 3.909 4.120 0.001 0.000 0.247 30 V C 2.659 178.802 176.094 0.083 0.000 1.051 30 V CA 1.776 64.134 62.300 0.097 0.000 1.036 30 V CB -0.707 31.222 31.823 0.177 0.000 0.654 30 V HN 0.494 nan 8.190 nan 0.000 0.451 31 Q N 0.515 120.337 119.800 0.036 0.000 2.030 31 Q HA -0.308 4.032 4.340 0.001 0.000 0.204 31 Q C 2.199 178.073 176.000 -0.210 0.000 0.986 31 Q CA 2.452 58.226 55.803 -0.047 0.000 0.843 31 Q CB -0.263 28.476 28.738 0.000 0.000 0.904 31 Q HN 0.703 nan 8.270 nan 0.000 0.420 32 N N -0.388 118.134 118.700 -0.296 0.000 2.061 32 N HA -0.222 4.518 4.740 0.001 0.000 0.193 32 N C 1.502 176.867 175.510 -0.242 0.000 1.030 32 N CA 1.812 54.552 53.050 -0.517 0.000 0.856 32 N CB -0.469 37.775 38.487 -0.405 0.000 1.023 32 N HN 0.356 nan 8.380 nan 0.000 0.424 33 F N 0.962 120.806 119.950 -0.177 0.000 2.113 33 F HA -0.103 4.424 4.527 0.001 0.000 0.297 33 F C 2.658 178.494 175.800 0.060 0.000 1.103 33 F CA 1.931 59.925 58.000 -0.009 0.000 1.248 33 F CB -0.856 38.021 39.000 -0.205 0.000 0.999 33 F HN 0.201 nan 8.300 nan 0.000 0.475 34 S N -0.348 115.337 115.700 -0.026 0.000 2.368 34 S HA -0.134 4.337 4.470 0.001 0.000 0.224 34 S C 2.030 176.527 174.600 -0.173 0.000 1.029 34 S CA 1.320 59.457 58.200 -0.105 0.000 0.988 34 S CB -1.221 61.989 63.200 0.016 0.000 0.838 34 S HN 0.201 nan 8.310 nan 0.000 0.462 35 V N 2.257 122.039 119.914 -0.220 0.000 2.295 35 V HA -0.169 3.952 4.120 0.001 0.000 0.246 35 V C 2.804 178.747 176.094 -0.252 0.000 1.049 35 V CA 2.090 64.229 62.300 -0.267 0.000 1.024 35 V CB -1.075 30.514 31.823 -0.391 0.000 0.648 35 V HN 0.540 nan 8.190 nan 0.000 0.447 36 H N 0.289 119.149 119.070 -0.350 0.000 2.319 36 H HA -0.115 4.442 4.556 0.002 0.000 0.299 36 H C 2.657 177.830 175.328 -0.260 0.000 1.092 36 H CA 1.832 57.629 56.048 -0.418 0.000 1.302 36 H CB -0.489 28.845 29.762 -0.713 0.000 1.373 36 H HN 0.372 nan 8.280 nan 0.000 0.497 37 S N 0.186 115.829 115.700 -0.094 0.000 2.348 37 S HA -0.104 4.367 4.470 0.001 0.000 0.221 37 S C 2.477 177.058 174.600 -0.031 0.000 1.033 37 S CA 1.181 59.349 58.200 -0.053 0.000 1.010 37 S CB -0.253 62.765 63.200 -0.304 0.000 0.891 37 S HN 0.276 nan 8.310 nan 0.000 0.442 38 I N 2.118 122.648 120.570 -0.067 0.000 2.226 38 I HA -0.178 3.993 4.170 0.001 0.000 0.245 38 I C 1.581 177.679 176.117 -0.032 0.000 1.100 38 I CA 0.897 62.170 61.300 -0.045 0.000 1.374 38 I CB -0.448 37.515 38.000 -0.061 0.000 1.057 38 I HN 0.208 nan 8.210 nan 0.000 0.413 39 N N 1.076 119.752 118.700 -0.039 0.000 2.609 39 N HA -0.055 4.686 4.740 0.001 0.000 0.190 39 N C 1.418 176.935 175.510 0.010 0.000 1.157 39 N CA 1.151 54.191 53.050 -0.017 0.000 0.918 39 N CB -0.026 38.449 38.487 -0.019 0.000 0.978 39 N HN 0.532 nan 8.380 nan 0.000 0.448 40 G N -0.084 108.726 108.800 0.017 0.000 2.143 40 G HA2 -0.384 3.577 3.960 0.001 0.000 0.249 40 G HA3 -0.384 3.577 3.960 0.001 0.000 0.249 40 G C 0.681 175.585 174.900 0.007 0.000 0.981 40 G CA 0.395 45.507 45.100 0.020 0.000 0.665 40 G HN 0.465 nan 8.290 nan 0.000 0.528 41 Y N 0.110 120.308 120.300 -0.171 0.000 2.256 41 Y HA -0.050 4.502 4.550 0.003 0.000 0.288 41 Y C 2.387 178.091 175.900 -0.325 0.000 1.155 41 Y CA 2.486 60.388 58.100 -0.331 0.000 1.203 41 Y CB -0.039 38.063 38.460 -0.596 0.000 0.980 41 Y HN 0.384 nan 8.280 nan 0.000 0.530 42 Y N -0.273 120.037 120.300 0.017 0.000 2.523 42 Y HA 0.059 4.609 4.550 0.000 0.000 0.279 42 Y C 0.469 176.351 175.900 -0.030 0.000 1.139 42 Y CA -0.297 57.804 58.100 0.002 0.000 1.296 42 Y CB -0.657 37.872 38.460 0.116 0.000 1.045 42 Y HN -0.014 nan 8.280 nan 0.000 0.538 43 N N 1.450 120.206 118.700 0.092 0.000 2.458 43 N HA -0.061 4.680 4.740 0.001 0.000 0.258 43 N C 0.363 175.877 175.510 0.007 0.000 1.219 43 N CA 0.608 53.693 53.050 0.057 0.000 0.902 43 N CB -0.092 38.416 38.487 0.034 0.000 1.076 43 N HN 0.311 nan 8.380 nan 0.000 0.455 44 N N -1.693 117.023 118.700 0.027 0.000 2.900 44 N HA -0.205 4.536 4.740 0.001 0.000 0.240 44 N C -0.818 174.690 175.510 -0.004 0.000 0.953 44 N CA 0.683 53.739 53.050 0.009 0.000 0.950 44 N CB -1.197 37.281 38.487 -0.016 0.000 1.102 44 N HN 0.485 nan 8.380 nan 0.000 0.593 45 C N 1.375 120.672 119.300 -0.005 0.000 2.653 45 C HA 0.387 4.848 4.460 0.001 0.000 0.421 45 C C 1.469 176.440 174.990 -0.032 0.000 1.334 45 C CA -0.816 58.187 59.018 -0.026 0.000 1.885 45 C CB -1.228 26.510 27.740 -0.003 0.000 2.645 45 C HN 0.328 nan 8.230 nan 0.000 0.601 46 I N -0.069 120.496 120.570 -0.008 0.000 2.934 46 I HA 0.530 4.701 4.170 0.001 0.000 0.315 46 I C -0.597 175.499 176.117 -0.034 0.000 0.997 46 I CA -0.525 60.807 61.300 0.053 0.000 1.184 46 I CB 0.626 38.685 38.000 0.099 0.000 1.400 46 I HN 0.419 nan 8.210 nan 0.000 0.549 47 F N 3.471 123.422 119.950 0.002 0.000 2.509 47 F HA 0.177 4.704 4.527 -0.001 0.000 0.350 47 F C 1.746 177.500 175.800 -0.077 0.000 1.220 47 F CA -0.152 57.804 58.000 -0.074 0.000 1.151 47 F CB -0.151 38.799 39.000 -0.083 0.000 1.379 47 F HN 0.519 nan 8.300 nan 0.000 0.610 48 H N 1.983 121.074 119.070 0.035 0.000 2.535 48 H HA 0.158 4.714 4.556 0.000 0.000 0.273 48 H C 0.431 175.775 175.328 0.027 0.000 0.983 48 H CA 0.111 56.173 56.048 0.024 0.000 1.238 48 H CB 0.378 30.135 29.762 -0.008 0.000 1.412 48 H HN 0.470 nan 8.280 nan 0.000 0.562 49 R N 1.018 121.276 120.500 -0.403 0.000 2.510 49 R HA 0.471 4.812 4.340 0.001 0.000 0.294 49 R C -2.173 174.023 176.300 -0.173 0.000 1.056 49 R CA -0.469 55.495 56.100 -0.228 0.000 0.918 49 R CB 2.066 32.215 30.300 -0.253 0.000 1.187 49 R HN 0.019 nan 8.270 nan 0.000 0.437 50 V N 6.756 126.620 119.914 -0.084 0.000 2.577 50 V HA 0.521 4.642 4.120 0.001 0.000 0.303 50 V C -0.466 175.598 176.094 -0.051 0.000 1.042 50 V CA -0.619 61.639 62.300 -0.071 0.000 0.872 50 V CB 2.054 33.849 31.823 -0.046 0.000 0.998 50 V HN 0.674 nan 8.190 nan 0.000 0.423 51 I N 4.450 124.989 120.570 -0.053 0.000 2.439 51 I HA 0.396 4.567 4.170 0.001 0.000 0.283 51 I C 0.147 176.286 176.117 0.037 0.000 1.023 51 I CA -0.610 60.708 61.300 0.030 0.000 1.100 51 I CB 1.677 39.767 38.000 0.149 0.000 1.238 51 I HN 0.485 nan 8.210 nan 0.000 0.445 52 K N 5.639 126.023 120.400 -0.028 0.000 2.489 52 K HA 0.004 4.325 4.320 0.001 0.000 0.278 52 K C 0.251 176.769 176.600 -0.138 0.000 1.000 52 K CA 0.381 56.554 56.287 -0.189 0.000 1.012 52 K CB 0.203 32.516 32.500 -0.311 0.000 0.903 52 K HN 0.675 nan 8.250 nan 0.000 0.485 53 H N 1.095 120.224 119.070 0.099 0.000 2.899 53 H HA -0.245 4.312 4.556 0.002 0.000 0.282 53 H C -0.092 175.367 175.328 0.219 0.000 1.198 53 H CA 1.209 57.324 56.048 0.112 0.000 1.140 53 H CB -1.477 28.328 29.762 0.072 0.000 1.317 53 H HN 0.621 nan 8.280 nan 0.000 0.375 54 F N 0.337 120.329 119.950 0.069 0.000 1.855 54 F HA 0.424 4.952 4.527 0.002 0.000 0.228 54 F C -0.155 175.666 175.800 0.034 0.000 1.236 54 F CA 1.102 59.148 58.000 0.077 0.000 1.308 54 F CB 0.414 39.455 39.000 0.068 0.000 1.877 54 F HN 0.050 nan 8.300 nan 0.000 0.272 55 M N 1.191 120.660 119.600 -0.217 0.000 2.732 55 M HA 0.582 5.063 4.480 0.001 0.000 0.272 55 M C -1.885 174.293 176.300 -0.204 0.000 1.203 55 M CA -0.973 54.142 55.300 -0.309 0.000 0.841 55 M CB 2.048 34.240 32.600 -0.681 0.000 1.685 55 M HN 0.219 nan 8.290 nan 0.000 0.492 56 V N -0.726 119.155 119.914 -0.056 0.000 2.604 56 V HA 0.876 4.997 4.120 0.001 0.000 0.305 56 V C -1.136 175.004 176.094 0.077 0.000 1.043 56 V CA -0.255 62.054 62.300 0.016 0.000 0.888 56 V CB 1.604 33.459 31.823 0.054 0.000 0.995 56 V HN 1.171 nan 8.190 nan 0.000 0.429 57 Q N 2.476 122.254 119.800 -0.038 0.000 2.375 57 Q HA 0.765 5.106 4.340 0.001 0.000 0.271 57 Q C -0.841 174.898 176.000 -0.433 0.000 1.074 57 Q CA -0.278 55.406 55.803 -0.200 0.000 0.808 57 Q CB 2.610 31.175 28.738 -0.288 0.000 1.327 57 Q HN 1.107 nan 8.270 nan 0.000 0.441 58 T N 0.426 114.660 114.554 -0.533 0.000 2.626 58 T HA 0.652 5.003 4.350 0.001 0.000 0.299 58 T C -0.128 174.338 174.700 -0.390 0.000 1.181 58 T CA 0.512 62.244 62.100 -0.614 0.000 1.053 58 T CB 1.104 69.189 68.868 -1.304 0.000 1.566 58 T HN 1.103 nan 8.240 nan 0.000 0.486 59 G N 1.616 110.265 108.800 -0.252 0.000 2.141 59 G HA2 -0.107 3.853 3.960 0.001 0.000 0.231 59 G HA3 -0.107 3.853 3.960 0.001 0.000 0.231 59 G C -0.374 174.693 174.900 0.277 0.000 0.984 59 G CA 0.402 45.617 45.100 0.193 0.000 0.660 59 G HN 0.816 nan 8.290 nan 0.000 0.525 60 D N 0.278 120.735 120.400 0.095 0.000 2.460 60 D HA 0.539 5.179 4.640 0.001 0.000 0.232 60 D C -0.748 175.501 176.300 -0.085 0.000 1.079 60 D CA -2.216 51.772 54.000 -0.021 0.000 0.864 60 D CB 1.561 42.224 40.800 -0.229 0.000 1.048 60 D HN 0.071 nan 8.370 nan 0.000 0.523 61 P HA -0.136 nan 4.420 nan 0.000 0.218 61 P C 1.380 178.594 177.300 -0.143 0.000 1.148 61 P CA 0.958 63.927 63.100 -0.219 0.000 0.822 61 P CB 0.197 31.639 31.700 -0.430 0.000 0.784 62 S N -1.400 114.229 115.700 -0.119 0.000 2.402 62 S HA 0.035 4.506 4.470 0.001 0.000 0.229 62 S C 1.962 176.511 174.600 -0.085 0.000 1.021 62 S CA 1.249 59.395 58.200 -0.089 0.000 0.974 62 S CB -1.566 61.591 63.200 -0.072 0.000 0.800 62 S HN 0.300 nan 8.310 nan 0.000 0.484 63 G N 1.246 109.976 108.800 -0.116 0.000 2.205 63 G HA2 -0.402 3.559 3.960 0.001 0.000 0.261 63 G HA3 -0.402 3.559 3.960 0.001 0.000 0.261 63 G C 0.517 175.334 174.900 -0.139 0.000 0.980 63 G CA 0.877 45.915 45.100 -0.103 0.000 0.632 63 G HN 0.666 nan 8.290 nan 0.000 0.533 64 D N -0.070 120.245 120.400 -0.142 0.000 2.117 64 D HA 0.272 4.912 4.640 0.001 0.000 0.197 64 D C 2.244 178.448 176.300 -0.159 0.000 0.987 64 D CA 3.436 57.371 54.000 -0.108 0.000 0.829 64 D CB -0.488 40.270 40.800 -0.071 0.000 0.961 64 D HN 1.583 nan 8.370 nan 0.000 0.460 65 G N -1.821 106.776 108.800 -0.339 0.000 2.284 65 G HA2 -0.243 3.718 3.960 0.001 0.000 0.201 65 G HA3 -0.243 3.718 3.960 0.001 0.000 0.201 65 G C 1.144 175.965 174.900 -0.132 0.000 0.998 65 G CA 0.800 45.689 45.100 -0.353 0.000 0.651 65 G HN 0.558 nan 8.290 nan 0.000 0.489 66 T N -0.961 113.543 114.554 -0.083 0.000 3.010 66 T HA 0.564 4.915 4.350 0.001 0.000 0.257 66 T C 1.430 176.130 174.700 -0.001 0.000 1.020 66 T CA 1.270 63.363 62.100 -0.011 0.000 0.938 66 T CB 0.992 69.864 68.868 0.006 0.000 1.049 66 T HN 1.238 nan 8.240 nan 0.000 0.522 67 G N 0.278 109.055 108.800 -0.038 0.000 2.535 67 G HA2 0.547 4.508 3.960 0.001 0.000 0.282 67 G HA3 0.547 4.508 3.960 0.001 0.000 0.282 67 G C 0.406 175.338 174.900 0.052 0.000 1.350 67 G CA -0.139 44.959 45.100 -0.003 0.000 1.039 67 G HN 1.221 nan 8.290 nan 0.000 0.509 68 G N -1.201 107.654 108.800 0.091 0.000 2.719 68 G HA2 0.337 4.297 3.960 0.001 0.000 0.686 68 G HA3 0.337 4.297 3.960 0.001 0.000 0.686 68 G C -0.504 174.519 174.900 0.205 0.000 1.201 68 G CA 0.136 45.355 45.100 0.199 0.000 0.768 68 G HN 1.277 nan 8.290 nan 0.000 0.629 69 E N -0.107 120.228 120.200 0.225 0.000 2.356 69 E HA 0.736 5.086 4.350 0.001 0.000 0.275 69 E C 0.408 177.118 176.600 0.183 0.000 0.904 69 E CA -0.468 56.037 56.400 0.176 0.000 0.757 69 E CB 1.661 31.441 29.700 0.133 0.000 1.232 69 E HN 1.379 nan 8.360 nan 0.000 0.442 70 S N 1.397 117.243 115.700 0.245 0.000 2.596 70 S HA 0.043 4.514 4.470 0.001 0.000 0.260 70 S C 1.553 176.036 174.600 -0.195 0.000 1.336 70 S CA -0.191 58.124 58.200 0.193 0.000 0.993 70 S CB 0.095 63.623 63.200 0.546 0.000 0.923 70 S HN 0.749 nan 8.310 nan 0.000 0.567 71 I N -2.427 117.664 120.570 -0.798 0.000 2.700 71 I HA 0.001 4.172 4.170 0.001 0.000 0.261 71 I C 1.195 176.869 176.117 -0.739 0.000 1.219 71 I CA 0.719 61.410 61.300 -1.014 0.000 1.463 71 I CB -0.452 36.728 38.000 -1.367 0.000 1.092 71 I HN 0.567 nan 8.210 nan 0.000 0.452 72 W N 2.072 123.268 121.300 -0.174 0.000 3.256 72 W HA 0.353 5.014 4.660 0.002 0.000 0.269 72 W C 1.891 178.388 176.519 -0.037 0.000 1.310 72 W CA 0.664 57.950 57.345 -0.099 0.000 1.673 72 W CB -0.581 28.824 29.460 -0.092 0.000 1.115 72 W HN 0.513 nan 8.180 nan 0.000 0.686 73 G N 1.249 110.116 108.800 0.111 0.000 3.548 73 G HA2 -0.314 3.647 3.960 0.001 0.000 0.224 73 G HA3 -0.314 3.647 3.960 0.001 0.000 0.224 73 G C 0.501 175.497 174.900 0.159 0.000 1.351 73 G CA 0.486 45.651 45.100 0.108 0.000 0.905 73 G HN 0.195 nan 8.290 nan 0.000 0.561 74 N N 2.487 121.302 118.700 0.192 0.000 2.525 74 N HA 0.360 5.101 4.740 0.001 0.000 0.271 74 N C 0.302 175.966 175.510 0.257 0.000 1.194 74 N CA 0.066 53.223 53.050 0.178 0.000 0.964 74 N CB 0.600 39.167 38.487 0.133 0.000 1.126 74 N HN 0.686 nan 8.380 nan 0.000 0.452 75 E N 0.587 120.905 120.200 0.196 0.000 2.415 75 E HA 0.106 4.457 4.350 0.001 0.000 0.262 75 E C -0.312 176.420 176.600 0.220 0.000 1.038 75 E CA 0.253 56.774 56.400 0.202 0.000 0.921 75 E CB 0.461 30.209 29.700 0.080 0.000 0.950 75 E HN 0.450 nan 8.360 nan 0.000 0.438 76 F N -1.077 118.908 119.950 0.059 0.000 2.661 76 F HA 0.428 4.956 4.527 0.001 0.000 0.347 76 F C 0.169 175.931 175.800 -0.063 0.000 1.086 76 F CA -1.406 56.562 58.000 -0.054 0.000 1.016 76 F CB 0.541 39.450 39.000 -0.152 0.000 1.368 76 F HN 0.261 nan 8.300 nan 0.000 0.505 77 E N 0.723 120.927 120.200 0.006 0.000 2.374 77 E HA 0.108 4.458 4.350 0.001 0.000 0.260 77 E C -1.113 175.356 176.600 -0.218 0.000 1.101 77 E CA -0.426 55.901 56.400 -0.122 0.000 0.907 77 E CB 0.597 30.244 29.700 -0.089 0.000 1.014 77 E HN 0.582 nan 8.360 nan 0.000 0.427 78 D N 1.505 121.698 120.400 -0.345 0.000 2.362 78 D HA 0.119 4.760 4.640 0.001 0.000 0.242 78 D C -0.426 175.527 176.300 -0.579 0.000 1.132 78 D CA 0.321 53.982 54.000 -0.565 0.000 0.907 78 D CB 0.634 40.806 40.800 -1.046 0.000 1.195 78 D HN 0.402 nan 8.370 nan 0.000 0.429 79 E N 1.089 120.989 120.200 -0.499 0.000 2.518 79 E HA 0.211 4.562 4.350 0.001 0.000 0.240 79 E C -0.825 175.643 176.600 -0.220 0.000 0.996 79 E CA -0.550 55.683 56.400 -0.279 0.000 0.768 79 E CB 0.657 30.427 29.700 0.117 0.000 1.329 79 E HN 0.161 nan 8.360 nan 0.000 0.408 80 F N 1.664 121.392 119.950 -0.370 0.000 2.399 80 F HA 0.541 5.069 4.527 0.001 0.000 0.334 80 F C -0.041 175.236 175.800 -0.872 0.000 1.097 80 F CA -1.050 56.564 58.000 -0.643 0.000 1.076 80 F CB 0.539 38.912 39.000 -1.045 0.000 1.162 80 F HN 0.243 nan 8.300 nan 0.000 0.495 81 F N 1.302 121.086 119.950 -0.276 0.000 2.574 81 F HA 0.271 4.799 4.527 0.001 0.000 0.313 81 F C 0.929 176.681 175.800 -0.080 0.000 1.130 81 F CA -0.940 56.985 58.000 -0.124 0.000 0.936 81 F CB 1.564 40.412 39.000 -0.254 0.000 1.219 81 F HN 0.382 nan 8.300 nan 0.000 0.445 82 D N 0.563 121.187 120.400 0.373 0.000 2.149 82 D HA -0.226 4.414 4.640 0.001 0.000 0.194 82 D C 1.975 178.394 176.300 0.199 0.000 1.001 82 D CA 1.968 56.189 54.000 0.369 0.000 0.849 82 D CB -0.266 40.715 40.800 0.301 0.000 0.939 82 D HN 0.688 nan 8.370 nan 0.000 0.449 83 H N -0.252 118.871 119.070 0.089 0.000 2.555 83 H HA 0.124 4.681 4.556 0.001 0.000 0.269 83 H C 0.550 175.797 175.328 -0.136 0.000 0.988 83 H CA 0.069 56.103 56.048 -0.024 0.000 1.178 83 H CB -0.277 29.452 29.762 -0.055 0.000 1.373 83 H HN 0.115 nan 8.280 nan 0.000 0.588 84 L N 3.252 124.170 121.223 -0.508 0.000 2.277 84 L HA 0.273 4.614 4.340 0.001 0.000 0.284 84 L C -0.597 176.094 176.870 -0.297 0.000 1.028 84 L CA -0.611 53.911 54.840 -0.529 0.000 0.835 84 L CB 0.890 42.568 42.059 -0.634 0.000 1.215 84 L HN 0.313 nan 8.230 nan 0.000 0.425 85 N N -0.507 118.031 118.700 -0.269 0.000 2.972 85 N HA 0.292 5.033 4.740 0.001 0.000 0.262 85 N C -0.496 174.836 175.510 -0.296 0.000 1.478 85 N CA -0.943 51.981 53.050 -0.210 0.000 0.841 85 N CB 0.731 39.199 38.487 -0.031 0.000 1.512 85 N HN 0.250 nan 8.380 nan 0.000 0.548 86 H N -1.459 117.573 119.070 -0.064 0.000 2.550 86 H HA 0.280 4.837 4.556 0.001 0.000 0.304 86 H C 0.708 175.984 175.328 -0.087 0.000 1.086 86 H CA 0.017 56.008 56.048 -0.095 0.000 1.089 86 H CB 0.014 29.674 29.762 -0.170 0.000 1.528 86 H HN 0.657 nan 8.280 nan 0.000 0.539 87 S N -0.324 115.393 115.700 0.029 0.000 2.423 87 S HA -0.051 4.420 4.470 0.001 0.000 0.231 87 S C 0.844 175.457 174.600 0.020 0.000 1.014 87 S CA 0.471 58.687 58.200 0.026 0.000 0.965 87 S CB 0.224 63.440 63.200 0.026 0.000 0.785 87 S HN 0.251 nan 8.310 nan 0.000 0.495 88 K N 2.174 122.583 120.400 0.014 0.000 2.156 88 K HA 0.516 4.837 4.320 0.001 0.000 0.250 88 K C -2.782 173.806 176.600 -0.021 0.000 0.955 88 K CA -2.712 53.585 56.287 0.016 0.000 0.855 88 K CB 1.305 33.832 32.500 0.044 0.000 1.101 88 K HN 0.099 nan 8.250 nan 0.000 0.434 89 P HA 0.103 nan 4.420 nan 0.000 0.275 89 P C -0.546 176.621 177.300 -0.222 0.000 1.266 89 P CA -0.175 62.725 63.100 -0.332 0.000 0.793 89 P CB 0.166 31.436 31.700 -0.717 0.000 1.074 90 F N -4.405 115.567 119.950 0.036 0.000 3.058 90 F HA -0.171 4.357 4.527 0.001 0.000 0.295 90 F C 0.422 176.198 175.800 -0.039 0.000 0.875 90 F CA 0.319 58.320 58.000 0.002 0.000 1.150 90 F CB -2.264 36.734 39.000 -0.003 0.000 1.175 90 F HN 0.120 nan 8.300 nan 0.000 0.599 91 M N 0.160 119.784 119.600 0.039 0.000 2.342 91 M HA 0.599 5.079 4.480 0.001 0.000 0.332 91 M C 0.225 176.423 176.300 -0.169 0.000 1.166 91 M CA -0.825 54.439 55.300 -0.060 0.000 1.086 91 M CB 1.222 33.773 32.600 -0.081 0.000 1.541 91 M HN -0.141 nan 8.290 nan 0.000 0.462 92 V N 1.828 121.521 119.914 -0.368 0.000 2.384 92 V HA 0.576 4.697 4.120 0.001 0.000 0.287 92 V C -0.103 175.504 176.094 -0.812 0.000 1.020 92 V CA -0.360 61.569 62.300 -0.618 0.000 0.850 92 V CB 1.426 32.717 31.823 -0.886 0.000 0.987 92 V HN 0.953 nan 8.190 nan 0.000 0.436 93 S N 4.826 120.113 115.700 -0.688 0.000 2.595 93 S HA 0.666 5.137 4.470 0.001 0.000 0.281 93 S C -0.589 173.962 174.600 -0.081 0.000 1.117 93 S CA -0.823 57.129 58.200 -0.413 0.000 0.873 93 S CB 1.890 64.759 63.200 -0.551 0.000 1.108 93 S HN 0.549 nan 8.310 nan 0.000 0.477 94 M N 2.347 122.157 119.600 0.350 0.000 2.200 94 M HA 0.370 4.851 4.480 0.001 0.000 0.355 94 M C 0.445 177.111 176.300 0.610 0.000 1.283 94 M CA -0.408 55.160 55.300 0.445 0.000 1.124 94 M CB 0.266 33.047 32.600 0.301 0.000 1.625 94 M HN 0.820 nan 8.290 nan 0.000 0.463 95 A N 4.644 127.851 122.820 0.645 0.000 2.407 95 A HA 0.499 4.820 4.320 0.001 0.000 0.248 95 A C 0.186 178.036 177.584 0.444 0.000 1.082 95 A CA -0.255 52.172 52.037 0.649 0.000 0.785 95 A CB -0.032 19.241 19.000 0.454 0.000 1.020 95 A HN 0.980 nan 8.150 nan 0.000 0.489 96 N N -1.657 117.279 118.700 0.392 0.000 3.020 96 N HA 0.390 5.130 4.740 0.001 0.000 0.248 96 N C -1.165 174.437 175.510 0.153 0.000 1.480 96 N CA -0.547 52.614 53.050 0.185 0.000 0.874 96 N CB 0.802 39.325 38.487 0.060 0.000 1.433 96 N HN 0.256 nan 8.380 nan 0.000 0.530 97 C N 0.349 119.703 119.300 0.090 0.000 2.624 97 C HA 0.932 5.393 4.460 0.001 0.000 0.263 97 C C 0.761 175.781 174.990 0.050 0.000 1.587 97 C CA 0.355 59.420 59.018 0.079 0.000 1.718 97 C CB -1.378 26.406 27.740 0.074 0.000 3.050 97 C HN 1.100 nan 8.230 nan 0.000 0.517 98 G N 1.963 110.780 108.800 0.029 0.000 2.371 98 G HA2 0.048 4.009 3.960 0.001 0.000 0.663 98 G HA3 0.048 4.009 3.960 0.001 0.000 0.663 98 G C -3.361 171.545 174.900 0.010 0.000 1.311 98 G CA -1.127 43.986 45.100 0.023 0.000 0.985 98 G HN 0.003 nan 8.290 nan 0.000 0.566 99 P HA 0.239 nan 4.420 nan 0.000 0.265 99 P C 0.150 177.440 177.300 -0.016 0.000 1.193 99 P CA 0.425 63.543 63.100 0.031 0.000 0.765 99 P CB 0.164 31.897 31.700 0.055 0.000 0.823 100 N N 0.112 118.773 118.700 -0.066 0.000 2.714 100 N HA -0.152 4.589 4.740 0.001 0.000 0.252 100 N C -0.071 175.386 175.510 -0.089 0.000 1.014 100 N CA 1.648 54.635 53.050 -0.105 0.000 0.735 100 N CB -2.049 36.394 38.487 -0.073 0.000 0.924 100 N HN 0.563 nan 8.380 nan 0.000 0.540 101 T N -4.404 110.091 114.554 -0.097 0.000 3.380 101 T HA 0.179 4.529 4.350 0.001 0.000 0.289 101 T C 0.070 174.717 174.700 -0.088 0.000 1.012 101 T CA -0.713 61.355 62.100 -0.055 0.000 0.944 101 T CB 0.148 69.017 68.868 0.002 0.000 1.172 101 T HN 0.070 nan 8.240 nan 0.000 0.502 102 N N 1.663 120.194 118.700 -0.282 0.000 2.468 102 N HA 0.328 5.069 4.740 0.001 0.000 0.265 102 N C 0.819 176.242 175.510 -0.144 0.000 1.199 102 N CA 0.434 53.232 53.050 -0.421 0.000 0.928 102 N CB 1.632 39.380 38.487 -1.232 0.000 1.059 102 N HN 0.606 nan 8.380 nan 0.000 0.467 103 G N 0.743 109.611 108.800 0.113 0.000 3.157 103 G HA2 0.070 4.031 3.960 0.001 0.000 0.206 103 G HA3 0.070 4.031 3.960 0.001 0.000 0.206 103 G C 0.754 175.900 174.900 0.411 0.000 1.903 103 G CA 0.124 45.392 45.100 0.281 0.000 0.771 103 G HN 0.529 nan 8.290 nan 0.000 0.750 104 S N -1.192 114.748 115.700 0.399 0.000 2.589 104 S HA 0.268 4.738 4.470 0.001 0.000 0.235 104 S C 0.726 175.743 174.600 0.695 0.000 1.051 104 S CA -0.137 58.388 58.200 0.541 0.000 0.978 104 S CB 0.139 63.566 63.200 0.378 0.000 0.929 104 S HN 0.398 nan 8.310 nan 0.000 0.523 105 Q N 1.197 121.291 119.800 0.491 0.000 2.352 105 Q HA 0.533 4.873 4.340 0.001 0.000 0.260 105 Q C -0.838 175.477 176.000 0.524 0.000 0.976 105 Q CA -0.106 55.954 55.803 0.428 0.000 0.881 105 Q CB 0.629 29.556 28.738 0.315 0.000 1.235 105 Q HN 0.661 nan 8.270 nan 0.000 0.419 106 F N -0.248 119.887 119.950 0.309 0.000 2.662 106 F HA 0.772 5.300 4.527 0.001 0.000 0.312 106 F C -1.356 174.596 175.800 0.254 0.000 1.113 106 F CA -1.544 56.629 58.000 0.289 0.000 0.951 106 F CB 1.077 40.270 39.000 0.323 0.000 1.344 106 F HN 0.444 nan 8.300 nan 0.000 0.462 107 F N -0.271 119.798 119.950 0.197 0.000 2.650 107 F HA 0.884 5.412 4.527 0.000 0.000 0.320 107 F C -1.769 174.079 175.800 0.080 0.000 1.091 107 F CA -1.753 56.250 58.000 0.004 0.000 0.962 107 F CB 1.732 40.657 39.000 -0.125 0.000 1.363 107 F HN 0.454 nan 8.300 nan 0.000 0.482 108 I N 1.789 122.488 120.570 0.216 0.000 2.418 108 I HA 0.349 4.520 4.170 0.001 0.000 0.287 108 I C -0.228 175.989 176.117 0.167 0.000 1.008 108 I CA -0.798 60.580 61.300 0.129 0.000 1.104 108 I CB 2.408 40.511 38.000 0.172 0.000 1.264 108 I HN 0.866 nan 8.210 nan 0.000 0.438 109 T N 0.271 114.900 114.554 0.126 0.000 2.882 109 T HA 0.241 4.592 4.350 0.001 0.000 0.287 109 T C 0.853 175.498 174.700 -0.092 0.000 1.014 109 T CA -0.150 61.995 62.100 0.076 0.000 1.049 109 T CB 1.404 70.331 68.868 0.099 0.000 1.001 109 T HN 0.766 nan 8.240 nan 0.000 0.525 110 T N -2.128 112.351 114.554 -0.124 0.000 3.040 110 T HA 0.412 4.763 4.350 0.001 0.000 0.266 110 T C 0.445 174.932 174.700 -0.355 0.000 1.005 110 T CA 0.150 62.040 62.100 -0.350 0.000 0.906 110 T CB -0.478 68.352 68.868 -0.063 0.000 1.082 110 T HN 1.115 nan 8.240 nan 0.000 0.531 111 V N -2.968 116.853 119.914 -0.155 0.000 3.147 111 V HA 0.762 4.883 4.120 0.001 0.000 0.306 111 V C -3.383 172.690 176.094 -0.036 0.000 1.209 111 V CA -3.170 59.099 62.300 -0.051 0.000 1.023 111 V CB 1.631 33.520 31.823 0.110 0.000 1.059 111 V HN -0.201 nan 8.190 nan 0.000 0.435 112 P HA 0.237 nan 4.420 nan 0.000 0.262 112 P C -0.299 176.936 177.300 -0.109 0.000 1.182 112 P CA 0.156 63.245 63.100 -0.018 0.000 0.761 112 P CB 0.244 31.963 31.700 0.031 0.000 0.795 113 C N 6.256 125.362 119.300 -0.323 0.000 3.163 113 C HA 0.191 4.651 4.460 0.001 0.000 0.228 113 C C -0.877 173.533 174.990 -0.967 0.000 1.593 113 C CA -1.135 57.188 59.018 -1.158 0.000 1.489 113 C CB 0.112 27.226 27.740 -1.044 0.000 2.294 113 C HN 0.563 nan 8.230 nan 0.000 0.508 114 P HA -0.140 nan 4.420 nan 0.000 0.221 114 P C 1.268 178.543 177.300 -0.042 0.000 1.145 114 P CA 1.399 64.449 63.100 -0.082 0.000 0.795 114 P CB -0.085 31.658 31.700 0.071 0.000 0.775 115 W N -0.159 121.148 121.300 0.011 0.000 2.611 115 W HA 0.066 4.726 4.660 0.001 0.000 0.251 115 W C 1.388 177.919 176.519 0.020 0.000 1.265 115 W CA 0.186 57.532 57.345 0.002 0.000 1.295 115 W CB -1.658 27.783 29.460 -0.031 0.000 1.129 115 W HN -0.205 nan 8.180 nan 0.000 0.630 116 L N 0.945 121.867 121.223 -0.502 0.000 2.567 116 L HA 0.095 4.436 4.340 0.001 0.000 0.225 116 L C 0.301 177.149 176.870 -0.037 0.000 1.119 116 L CA -0.019 54.633 54.840 -0.313 0.000 0.871 116 L CB -0.747 40.844 42.059 -0.781 0.000 1.036 116 L HN -0.224 nan 8.230 nan 0.000 0.459 117 D N 0.545 120.989 120.400 0.073 0.000 2.458 117 D HA 0.044 4.684 4.640 0.001 0.000 0.243 117 D C 0.537 176.895 176.300 0.096 0.000 1.146 117 D CA 0.324 54.448 54.000 0.207 0.000 0.877 117 D CB 0.441 41.389 40.800 0.248 0.000 1.176 117 D HN -0.002 nan 8.370 nan 0.000 0.461 118 F N 0.118 119.764 119.950 -0.506 0.000 3.006 118 F HA -0.329 4.199 4.527 0.001 0.000 0.289 118 F C 1.522 176.688 175.800 -1.056 0.000 0.772 118 F CA 0.810 58.042 58.000 -1.280 0.000 1.162 118 F CB -0.910 37.687 39.000 -0.672 0.000 1.382 118 F HN 0.419 nan 8.300 nan 0.000 0.406 119 K N -1.501 118.681 120.400 -0.363 0.000 2.424 119 K HA 0.226 4.547 4.320 0.001 0.000 0.198 119 K C 0.343 176.954 176.600 0.017 0.000 1.190 119 K CA 0.270 56.525 56.287 -0.054 0.000 0.935 119 K CB 0.650 33.194 32.500 0.072 0.000 1.087 119 K HN 0.257 nan 8.250 nan 0.000 0.524 120 H N 0.890 120.136 119.070 0.293 0.000 2.600 120 H HA 0.192 4.749 4.556 0.001 0.000 0.357 120 H C -0.693 174.939 175.328 0.506 0.000 1.106 120 H CA -0.571 55.739 56.048 0.437 0.000 1.193 120 H CB 1.967 31.994 29.762 0.442 0.000 1.594 120 H HN -0.138 nan 8.280 nan 0.000 0.526 121 T N 3.125 117.991 114.554 0.519 0.000 2.784 121 T HA 0.065 4.416 4.350 0.001 0.000 0.291 121 T C 0.687 175.595 174.700 0.347 0.000 0.942 121 T CA -0.265 62.067 62.100 0.386 0.000 1.161 121 T CB -0.055 68.948 68.868 0.226 0.000 0.885 121 T HN 0.187 nan 8.240 nan 0.000 0.534 122 V N 6.468 126.510 119.914 0.215 0.000 2.408 122 V HA 0.260 4.381 4.120 0.001 0.000 0.267 122 V C 0.530 176.780 176.094 0.261 0.000 1.047 122 V CA -0.182 62.153 62.300 0.059 0.000 0.937 122 V CB -0.056 31.653 31.823 -0.189 0.000 0.999 122 V HN 0.972 nan 8.190 nan 0.000 0.472 123 F N 2.286 122.273 119.950 0.062 0.000 2.746 123 F HA 0.825 5.353 4.527 0.000 0.000 0.320 123 F C 0.607 176.220 175.800 -0.312 0.000 1.097 123 F CA -0.025 57.998 58.000 0.038 0.000 1.195 123 F CB 0.366 39.339 39.000 -0.045 0.000 1.056 123 F HN 0.511 nan 8.300 nan 0.000 0.562 124 G N 1.075 109.363 108.800 -0.853 0.000 2.600 124 G HA2 0.543 4.504 3.960 0.001 0.000 0.293 124 G HA3 0.543 4.504 3.960 0.001 0.000 0.293 124 G C -2.142 172.316 174.900 -0.736 0.000 1.408 124 G CA -0.985 43.430 45.100 -1.141 0.000 0.782 124 G HN 0.384 nan 8.290 nan 0.000 0.482 125 K N -1.012 119.040 120.400 -0.580 0.000 2.523 125 K HA 0.669 4.990 4.320 0.001 0.000 0.257 125 K C -1.258 175.245 176.600 -0.162 0.000 0.932 125 K CA -0.874 55.281 56.287 -0.220 0.000 0.812 125 K CB 2.290 34.792 32.500 0.003 0.000 1.326 125 K HN 0.383 nan 8.250 nan 0.000 0.433 126 V N 2.922 122.801 119.914 -0.059 0.000 2.521 126 V HA 0.062 4.182 4.120 0.001 0.000 0.286 126 V C 1.153 177.218 176.094 -0.049 0.000 1.034 126 V CA 0.565 62.835 62.300 -0.050 0.000 1.045 126 V CB 0.871 32.678 31.823 -0.026 0.000 0.974 126 V HN 1.104 nan 8.190 nan 0.000 0.480 127 T N 0.895 115.418 114.554 -0.051 0.000 2.971 127 T HA 0.227 4.578 4.350 0.001 0.000 0.252 127 T C 0.339 174.982 174.700 -0.095 0.000 1.022 127 T CA -0.004 62.065 62.100 -0.052 0.000 0.980 127 T CB 0.367 69.217 68.868 -0.030 0.000 1.044 127 T HN 0.572 nan 8.240 nan 0.000 0.501 128 Q N -0.467 119.269 119.800 -0.107 0.000 2.352 128 Q HA 0.471 4.812 4.340 0.001 0.000 0.270 128 Q C -0.269 175.651 176.000 -0.134 0.000 1.006 128 Q CA 0.018 55.707 55.803 -0.189 0.000 0.880 128 Q CB 1.480 29.971 28.738 -0.411 0.000 1.392 128 Q HN 0.513 nan 8.270 nan 0.000 0.401 129 G N 1.511 110.215 108.800 -0.160 0.000 2.131 129 G HA2 -0.305 3.656 3.960 0.001 0.000 0.223 129 G HA3 -0.305 3.656 3.960 0.001 0.000 0.223 129 G C 0.669 175.450 174.900 -0.198 0.000 0.990 129 G CA 0.714 45.741 45.100 -0.121 0.000 0.671 129 G HN 0.931 nan 8.290 nan 0.000 0.521 130 S N 0.066 115.549 115.700 -0.362 0.000 2.400 130 S HA -0.176 4.295 4.470 0.001 0.000 0.232 130 S C 2.058 176.399 174.600 -0.432 0.000 1.025 130 S CA 1.989 59.761 58.200 -0.712 0.000 0.993 130 S CB -0.175 62.163 63.200 -1.436 0.000 0.808 130 S HN 0.787 nan 8.310 nan 0.000 0.478 131 K N 1.056 121.302 120.400 -0.256 0.000 2.147 131 K HA 0.014 4.335 4.320 0.001 0.000 0.205 131 K C 1.876 178.425 176.600 -0.085 0.000 1.049 131 K CA 1.382 57.593 56.287 -0.127 0.000 0.936 131 K CB -0.356 32.090 32.500 -0.091 0.000 0.722 131 K HN 0.371 nan 8.250 nan 0.000 0.446 132 I N 0.670 121.183 120.570 -0.096 0.000 2.252 132 I HA -0.202 3.969 4.170 0.001 0.000 0.245 132 I C 2.146 178.208 176.117 -0.091 0.000 1.102 132 I CA 0.947 62.200 61.300 -0.080 0.000 1.385 132 I CB -1.034 36.928 38.000 -0.064 0.000 1.064 132 I HN 0.017 nan 8.210 nan 0.000 0.414 133 V N 1.140 121.013 119.914 -0.068 0.000 2.343 133 V HA -0.248 3.873 4.120 0.001 0.000 0.247 133 V C 2.631 178.743 176.094 0.030 0.000 1.051 133 V CA 1.452 63.747 62.300 -0.008 0.000 1.036 133 V CB -0.654 31.252 31.823 0.137 0.000 0.654 133 V HN 0.319 nan 8.190 nan 0.000 0.451 134 L N -0.186 121.084 121.223 0.078 0.000 2.083 134 L HA -0.179 4.162 4.340 0.001 0.000 0.209 134 L C 2.377 179.247 176.870 0.001 0.000 1.083 134 L CA 1.429 56.319 54.840 0.083 0.000 0.752 134 L CB -0.746 41.385 42.059 0.120 0.000 0.899 134 L HN 0.347 nan 8.230 nan 0.000 0.433 135 D N 0.388 120.769 120.400 -0.032 0.000 2.097 135 D HA -0.151 4.490 4.640 0.001 0.000 0.195 135 D C 2.289 178.538 176.300 -0.085 0.000 0.989 135 D CA 1.280 55.248 54.000 -0.052 0.000 0.827 135 D CB -0.131 40.634 40.800 -0.058 0.000 0.966 135 D HN 0.282 nan 8.370 nan 0.000 0.456 136 I N 1.306 121.795 120.570 -0.135 0.000 2.208 136 I HA -0.282 3.889 4.170 0.001 0.000 0.245 136 I C 2.397 178.427 176.117 -0.144 0.000 1.097 136 I CA 1.476 62.652 61.300 -0.206 0.000 1.363 136 I CB -0.400 37.355 38.000 -0.409 0.000 1.051 136 I HN 0.128 nan 8.210 nan 0.000 0.413 137 E N 1.440 121.577 120.200 -0.106 0.000 2.347 137 E HA -0.187 4.163 4.350 0.001 0.000 0.196 137 E C 1.753 178.294 176.600 -0.098 0.000 1.008 137 E CA 0.851 57.196 56.400 -0.092 0.000 0.852 137 E CB -0.154 29.503 29.700 -0.073 0.000 0.783 137 E HN 0.439 nan 8.360 nan 0.000 0.505 138 K N 1.227 121.578 120.400 -0.082 0.000 2.426 138 K HA 0.076 4.397 4.320 0.001 0.000 0.193 138 K C 0.715 177.284 176.600 -0.051 0.000 1.028 138 K CA 0.401 56.646 56.287 -0.070 0.000 1.047 138 K CB 0.642 33.114 32.500 -0.047 0.000 0.821 138 K HN 0.162 nan 8.250 nan 0.000 0.513 139 V N -0.125 119.758 119.914 -0.053 0.000 2.963 139 V HA 0.142 4.263 4.120 0.001 0.000 0.306 139 V C 0.245 176.324 176.094 -0.026 0.000 1.077 139 V CA -0.878 61.400 62.300 -0.037 0.000 1.124 139 V CB 0.711 32.510 31.823 -0.040 0.000 0.987 139 V HN 0.133 nan 8.190 nan 0.000 0.487 140 R N 2.289 122.781 120.500 -0.014 0.000 2.449 140 R HA 0.365 4.705 4.340 0.001 0.000 0.296 140 R C 0.276 176.574 176.300 -0.002 0.000 1.047 140 R CA 0.676 56.772 56.100 -0.006 0.000 1.018 140 R CB 0.396 30.696 30.300 -0.001 0.000 0.962 140 R HN 1.147 nan 8.270 nan 0.000 0.428 141 T N -0.104 114.451 114.554 0.001 0.000 2.924 141 T HA 0.306 4.656 4.350 0.001 0.000 0.291 141 T C -0.309 174.398 174.700 0.012 0.000 1.045 141 T CA -1.183 60.921 62.100 0.007 0.000 1.015 141 T CB 1.723 70.594 68.868 0.005 0.000 1.103 141 T HN 0.566 nan 8.240 nan 0.000 0.496 142 D N 0.364 120.775 120.400 0.017 0.000 2.447 142 D HA 0.239 4.879 4.640 0.001 0.000 0.265 142 D C 0.991 177.303 176.300 0.019 0.000 1.250 142 D CA -0.751 53.260 54.000 0.018 0.000 1.046 142 D CB 0.543 41.355 40.800 0.021 0.000 1.095 142 D HN 0.557 nan 8.370 nan 0.000 0.555 143 K N -1.273 119.138 120.400 0.019 0.000 2.442 143 K HA 0.019 4.340 4.320 0.001 0.000 0.198 143 K C 1.351 177.965 176.600 0.024 0.000 1.042 143 K CA 0.470 56.769 56.287 0.020 0.000 0.958 143 K CB 0.131 32.641 32.500 0.017 0.000 0.766 143 K HN 0.245 nan 8.250 nan 0.000 0.474 144 R N 0.656 121.173 120.500 0.028 0.000 2.393 144 R HA 0.014 4.355 4.340 0.001 0.000 0.244 144 R C -0.511 175.812 176.300 0.039 0.000 0.920 144 R CA 0.236 56.357 56.100 0.036 0.000 1.076 144 R CB 0.281 30.605 30.300 0.041 0.000 1.119 144 R HN 0.174 nan 8.270 nan 0.000 0.524 145 D N 0.438 120.856 120.400 0.030 0.000 3.099 145 D HA -0.171 4.470 4.640 0.001 0.000 0.213 145 D C -0.056 176.257 176.300 0.020 0.000 1.121 145 D CA 1.008 55.020 54.000 0.021 0.000 0.951 145 D CB -0.792 40.018 40.800 0.016 0.000 1.102 145 D HN 0.243 nan 8.370 nan 0.000 0.423 146 K N 1.189 121.611 120.400 0.036 0.000 2.227 146 K HA 0.364 4.685 4.320 0.001 0.000 0.280 146 K C -2.632 173.990 176.600 0.036 0.000 1.041 146 K CA -1.612 54.705 56.287 0.049 0.000 0.905 146 K CB 1.244 33.783 32.500 0.066 0.000 1.068 146 K HN -0.275 nan 8.250 nan 0.000 0.470 147 P HA -0.094 nan 4.420 nan 0.000 0.264 147 P C 0.506 177.823 177.300 0.028 0.000 1.183 147 P CA 0.256 63.371 63.100 0.026 0.000 0.763 147 P CB 0.514 32.232 31.700 0.030 0.000 0.807 148 L N 0.773 122.007 121.223 0.019 0.000 2.017 148 L HA -0.111 4.230 4.340 0.001 0.000 0.208 148 L C 1.195 178.077 176.870 0.020 0.000 1.073 148 L CA 1.455 56.306 54.840 0.018 0.000 0.745 148 L CB -0.445 41.621 42.059 0.013 0.000 0.894 148 L HN 0.408 nan 8.230 nan 0.000 0.432 149 E N 0.885 121.096 120.200 0.019 0.000 2.200 149 E HA 0.126 4.476 4.350 0.001 0.000 0.283 149 E C -0.885 175.736 176.600 0.034 0.000 1.015 149 E CA -0.419 55.994 56.400 0.022 0.000 0.819 149 E CB 1.058 30.767 29.700 0.016 0.000 1.081 149 E HN 0.038 nan 8.360 nan 0.000 0.397 150 D N 2.365 122.791 120.400 0.043 0.000 2.493 150 D HA 0.051 4.692 4.640 0.001 0.000 0.240 150 D C 0.053 176.399 176.300 0.076 0.000 1.142 150 D CA 0.546 54.585 54.000 0.065 0.000 0.872 150 D CB 0.410 41.246 40.800 0.059 0.000 1.173 150 D HN 0.276 nan 8.370 nan 0.000 0.467 151 I N 2.764 123.405 120.570 0.119 0.000 2.362 151 I HA 0.230 4.400 4.170 0.001 0.000 0.289 151 I C 0.621 176.908 176.117 0.284 0.000 0.994 151 I CA -0.606 60.782 61.300 0.146 0.000 1.158 151 I CB 1.114 39.150 38.000 0.059 0.000 1.315 151 I HN -0.106 nan 8.210 nan 0.000 0.451 152 K N 6.409 126.945 120.400 0.228 0.000 2.259 152 K HA 0.614 4.935 4.320 0.001 0.000 0.252 152 K C -0.748 175.999 176.600 0.244 0.000 0.936 152 K CA -0.884 55.524 56.287 0.203 0.000 0.810 152 K CB 2.724 35.294 32.500 0.116 0.000 1.143 152 K HN 0.486 nan 8.250 nan 0.000 0.427 153 I N 4.423 125.104 120.570 0.185 0.000 2.416 153 I HA -0.018 4.152 4.170 0.001 0.000 0.288 153 I C 1.350 177.556 176.117 0.148 0.000 1.051 153 I CA -0.015 61.396 61.300 0.185 0.000 1.375 153 I CB 0.569 38.643 38.000 0.123 0.000 1.407 153 I HN 0.506 nan 8.210 nan 0.000 0.516 154 L N 5.018 126.342 121.223 0.169 0.000 2.145 154 L HA 0.127 4.467 4.340 0.001 0.000 0.201 154 L C 0.627 177.569 176.870 0.119 0.000 1.075 154 L CA 0.795 55.708 54.840 0.122 0.000 0.773 154 L CB -0.182 41.945 42.059 0.113 0.000 0.936 154 L HN 0.660 nan 8.230 nan 0.000 0.451 155 N N -1.184 117.636 118.700 0.200 0.000 2.710 155 N HA 0.470 5.211 4.740 0.001 0.000 0.257 155 N C -1.644 174.059 175.510 0.322 0.000 1.327 155 N CA -0.497 52.679 53.050 0.211 0.000 0.861 155 N CB 1.761 40.313 38.487 0.109 0.000 1.532 155 N HN -0.044 nan 8.380 nan 0.000 0.499 156 I N 1.207 121.913 120.570 0.227 0.000 2.447 156 I HA 0.340 4.510 4.170 0.001 0.000 0.287 156 I C -0.304 175.898 176.117 0.142 0.000 1.023 156 I CA -0.827 60.574 61.300 0.167 0.000 1.083 156 I CB 1.952 39.992 38.000 0.067 0.000 1.245 156 I HN 0.384 nan 8.210 nan 0.000 0.434 157 K N 6.823 127.324 120.400 0.169 0.000 2.201 157 K HA 0.547 4.867 4.320 0.001 0.000 0.278 157 K C -1.040 175.584 176.600 0.040 0.000 1.027 157 K CA -0.503 55.865 56.287 0.134 0.000 0.909 157 K CB 1.079 33.720 32.500 0.235 0.000 1.062 157 K HN 0.444 nan 8.250 nan 0.000 0.465 158 I N 3.957 124.541 120.570 0.024 0.000 2.378 158 I HA 0.223 4.393 4.170 0.001 0.000 0.291 158 I C -0.151 175.965 176.117 -0.001 0.000 0.992 158 I CA -0.704 60.602 61.300 0.011 0.000 1.154 158 I CB 1.220 39.217 38.000 -0.004 0.000 1.315 158 I HN 0.773 nan 8.210 nan 0.000 0.448 159 N N 0.000 118.694 118.700 -0.010 0.000 1.763 159 N HA 0.000 4.741 4.740 0.001 0.000 0.220 159 N CA 0.000 53.035 53.050 -0.024 0.000 0.885 159 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 159 N HN 0.000 nan 8.380 nan 0.000 0.667