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 4azu_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.554 177.584 -0.050 0.000 1.274 1 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 1 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 2 E N 0.146 120.312 120.200 -0.057 0.000 2.328 2 E HA 0.319 4.669 4.350 -0.001 0.000 0.265 2 E C -0.046 176.504 176.600 -0.083 0.000 1.057 2 E CA 0.507 56.880 56.400 -0.046 0.000 0.916 2 E CB -0.243 29.429 29.700 -0.047 0.000 0.993 2 E HN 1.077 nan 8.360 nan 0.000 0.446 3 c N 3.701 122.288 118.600 -0.021 0.000 4.165 3 c HA -0.194 4.375 4.570 -0.001 0.000 0.299 3 c C 0.038 173.819 174.090 -0.516 0.000 1.445 3 c CA 0.917 57.226 56.329 -0.034 0.000 2.029 3 c CB -3.341 39.145 42.510 -0.041 0.000 1.288 3 c HN 0.725 nan 8.230 nan 0.000 0.752 4 S N -2.730 112.604 115.700 -0.610 0.000 2.552 4 S HA 0.784 5.253 4.470 -0.001 0.000 0.272 4 S C -1.154 173.119 174.600 -0.545 0.000 1.150 4 S CA -0.381 57.302 58.200 -0.861 0.000 0.849 4 S CB 1.991 64.900 63.200 -0.485 0.000 1.113 4 S HN 1.215 nan 8.310 nan 0.000 0.458 5 V N 0.776 120.365 119.914 -0.542 0.000 3.049 5 V HA 0.679 4.799 4.120 -0.001 0.000 0.309 5 V C -1.951 173.969 176.094 -0.291 0.000 1.148 5 V CA -0.580 61.557 62.300 -0.271 0.000 0.990 5 V CB 2.245 34.004 31.823 -0.106 0.000 1.039 5 V HN 1.056 nan 8.190 nan 0.000 0.430 6 D N 4.486 124.767 120.400 -0.199 0.000 2.375 6 D HA 0.599 5.239 4.640 -0.001 0.000 0.247 6 D C -0.720 175.490 176.300 -0.150 0.000 1.061 6 D CA 0.196 54.092 54.000 -0.173 0.000 0.834 6 D CB 2.380 43.111 40.800 -0.115 0.000 1.247 6 D HN 0.630 nan 8.370 nan 0.000 0.489 7 I N 0.579 121.052 120.570 -0.161 0.000 2.769 7 I HA 0.304 4.474 4.170 -0.001 0.000 0.298 7 I C -1.472 174.640 176.117 -0.009 0.000 1.128 7 I CA -0.535 60.694 61.300 -0.118 0.000 1.031 7 I CB 1.952 39.775 38.000 -0.295 0.000 1.235 7 I HN 0.122 nan 8.210 nan 0.000 0.423 8 Q N 4.131 123.978 119.800 0.078 0.000 2.365 8 Q HA 0.636 4.976 4.340 -0.001 0.000 0.269 8 Q C -0.770 175.344 176.000 0.190 0.000 1.061 8 Q CA -0.938 54.933 55.803 0.113 0.000 0.816 8 Q CB 2.383 31.166 28.738 0.074 0.000 1.325 8 Q HN 0.817 nan 8.270 nan 0.000 0.446 9 G N 1.812 110.670 108.800 0.097 0.000 2.574 9 G HA2 0.423 4.383 3.960 -0.001 0.000 0.306 9 G HA3 0.423 4.383 3.960 -0.001 0.000 0.306 9 G C -0.747 173.970 174.900 -0.305 0.000 1.334 9 G CA -0.449 44.532 45.100 -0.198 0.000 0.954 9 G HN 0.622 nan 8.290 nan 0.000 0.500 10 N N 0.584 119.132 118.700 -0.255 0.000 2.604 10 N HA 0.297 5.037 4.740 -0.001 0.000 0.297 10 N C 0.056 175.571 175.510 0.008 0.000 1.266 10 N CA -0.985 52.014 53.050 -0.085 0.000 0.961 10 N CB 0.952 39.427 38.487 -0.020 0.000 1.166 10 N HN 0.101 nan 8.380 nan 0.000 0.601 11 D N -1.315 119.143 120.400 0.097 0.000 2.363 11 D HA 0.004 4.643 4.640 -0.001 0.000 0.226 11 D C 0.015 176.324 176.300 0.015 0.000 1.020 11 D CA 0.755 54.818 54.000 0.105 0.000 0.892 11 D CB -0.044 40.816 40.800 0.101 0.000 0.900 11 D HN 0.452 nan 8.370 nan 0.000 0.531 12 Q N -0.624 119.158 119.800 -0.030 0.000 2.189 12 Q HA 0.319 4.658 4.340 -0.001 0.000 0.221 12 Q C 0.141 176.062 176.000 -0.131 0.000 0.848 12 Q CA -0.227 55.538 55.803 -0.063 0.000 1.007 12 Q CB 0.023 28.733 28.738 -0.046 0.000 1.116 12 Q HN 0.103 nan 8.270 nan 0.000 0.481 13 M N 0.558 120.043 119.600 -0.192 0.000 2.253 13 M HA -0.313 4.167 4.480 -0.001 0.000 0.195 13 M C -1.040 175.051 176.300 -0.349 0.000 0.512 13 M CA 0.954 56.040 55.300 -0.357 0.000 0.442 13 M CB -1.483 30.854 32.600 -0.438 0.000 1.189 13 M HN 0.270 nan 8.290 nan 0.000 0.923 14 Q N -0.454 119.138 119.800 -0.346 0.000 2.359 14 Q HA 0.699 5.039 4.340 -0.001 0.000 0.274 14 Q C -0.988 174.865 176.000 -0.244 0.000 1.074 14 Q CA -0.804 54.856 55.803 -0.238 0.000 0.810 14 Q CB 2.163 30.843 28.738 -0.097 0.000 1.342 14 Q HN 0.195 nan 8.270 nan 0.000 0.427 15 F N 1.844 121.770 119.950 -0.040 0.000 2.377 15 F HA 0.188 4.715 4.527 -0.001 0.000 0.328 15 F C 1.450 177.278 175.800 0.046 0.000 1.094 15 F CA -0.923 57.093 58.000 0.026 0.000 1.093 15 F CB 0.853 39.972 39.000 0.198 0.000 1.214 15 F HN 0.601 nan 8.300 nan 0.000 0.518 16 N N -0.701 118.159 118.700 0.267 0.000 2.463 16 N HA -0.048 4.691 4.740 -0.001 0.000 0.181 16 N C 0.300 175.903 175.510 0.155 0.000 1.078 16 N CA 0.445 53.587 53.050 0.153 0.000 0.902 16 N CB -0.046 38.498 38.487 0.095 0.000 0.970 16 N HN 0.492 nan 8.380 nan 0.000 0.451 17 T N -0.086 114.593 114.554 0.208 0.000 2.906 17 T HA 0.444 4.794 4.350 -0.001 0.000 0.295 17 T C -0.625 174.297 174.700 0.370 0.000 1.075 17 T CA -0.729 61.498 62.100 0.212 0.000 1.005 17 T CB 1.122 70.070 68.868 0.133 0.000 1.136 17 T HN 0.331 nan 8.240 nan 0.000 0.498 18 N N 0.921 119.817 118.700 0.325 0.000 2.184 18 N HA 0.475 5.215 4.740 -0.001 0.000 0.234 18 N C -0.645 175.035 175.510 0.283 0.000 1.282 18 N CA -0.363 52.873 53.050 0.310 0.000 0.877 18 N CB 1.071 39.649 38.487 0.151 0.000 1.184 18 N HN 0.615 nan 8.380 nan 0.000 0.510 19 A N 0.493 123.522 122.820 0.348 0.000 2.437 19 A HA 0.682 5.001 4.320 -0.001 0.000 0.293 19 A C -1.451 176.308 177.584 0.292 0.000 1.038 19 A CA -0.584 51.633 52.037 0.300 0.000 0.708 19 A CB 0.948 20.046 19.000 0.163 0.000 1.251 19 A HN 0.207 nan 8.150 nan 0.000 0.409 20 I N 1.794 122.557 120.570 0.323 0.000 2.433 20 I HA 0.450 4.620 4.170 -0.001 0.000 0.292 20 I C -0.285 175.887 176.117 0.093 0.000 1.001 20 I CA -0.381 61.022 61.300 0.171 0.000 1.119 20 I CB 2.584 40.660 38.000 0.126 0.000 1.289 20 I HN 0.586 nan 8.210 nan 0.000 0.438 21 T N 5.470 120.042 114.554 0.031 0.000 2.779 21 T HA 0.484 4.834 4.350 -0.001 0.000 0.280 21 T C -0.352 174.266 174.700 -0.137 0.000 0.987 21 T CA -0.454 61.636 62.100 -0.016 0.000 0.966 21 T CB 1.675 70.559 68.868 0.026 0.000 0.933 21 T HN 0.160 nan 8.240 nan 0.000 0.442 22 V N 3.299 123.075 119.914 -0.230 0.000 2.417 22 V HA 0.371 4.491 4.120 -0.001 0.000 0.291 22 V C -0.042 175.973 176.094 -0.131 0.000 1.024 22 V CA -0.943 61.135 62.300 -0.370 0.000 0.861 22 V CB 1.783 33.275 31.823 -0.552 0.000 0.985 22 V HN 0.817 nan 8.190 nan 0.000 0.436 23 D N 3.318 123.686 120.400 -0.053 0.000 2.256 23 D HA 0.230 4.870 4.640 -0.001 0.000 0.250 23 D C 1.067 177.356 176.300 -0.019 0.000 1.093 23 D CA -0.203 53.788 54.000 -0.015 0.000 0.882 23 D CB 1.436 42.243 40.800 0.012 0.000 1.185 23 D HN 0.450 nan 8.370 nan 0.000 0.437 24 K N 1.009 121.403 120.400 -0.010 0.000 2.152 24 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 24 K C 1.737 178.335 176.600 -0.004 0.000 1.048 24 K CA 1.096 57.379 56.287 -0.006 0.000 0.933 24 K CB 0.044 32.547 32.500 0.004 0.000 0.721 24 K HN 0.338 nan 8.250 nan 0.000 0.447 25 S N 0.630 116.329 115.700 -0.001 0.000 2.469 25 S HA -0.077 4.392 4.470 -0.001 0.000 0.238 25 S C 0.906 175.503 174.600 -0.005 0.000 0.998 25 S CA 0.347 58.546 58.200 -0.002 0.000 0.957 25 S CB -0.343 62.857 63.200 0.000 0.000 0.764 25 S HN 0.279 nan 8.310 nan 0.000 0.514 26 c N 2.877 121.475 118.600 -0.004 0.000 2.576 26 c HA 0.272 4.842 4.570 -0.001 0.000 0.401 26 c C 1.691 175.766 174.090 -0.027 0.000 1.314 26 c CA -0.661 55.664 56.329 -0.007 0.000 1.855 26 c CB 0.352 42.878 42.510 0.026 0.000 2.537 26 c HN 0.364 nan 8.230 nan 0.000 0.578 27 K N 0.834 121.214 120.400 -0.034 0.000 2.103 27 K HA -0.025 4.295 4.320 -0.001 0.000 0.204 27 K C 0.692 177.252 176.600 -0.067 0.000 1.052 27 K CA 1.413 57.677 56.287 -0.039 0.000 0.945 27 K CB 0.004 32.483 32.500 -0.035 0.000 0.722 27 K HN 0.755 nan 8.250 nan 0.000 0.443 28 Q N -1.707 118.037 119.800 -0.094 0.000 2.495 28 Q HA 0.486 4.826 4.340 -0.001 0.000 0.287 28 Q C -1.446 174.449 176.000 -0.175 0.000 1.078 28 Q CA -0.924 54.779 55.803 -0.166 0.000 0.793 28 Q CB 2.300 30.950 28.738 -0.146 0.000 1.459 28 Q HN -0.004 nan 8.270 nan 0.000 0.422 29 F N 0.052 119.652 119.950 -0.583 0.000 2.569 29 F HA 0.529 5.056 4.527 -0.000 0.000 0.312 29 F C -1.185 174.322 175.800 -0.487 0.000 1.109 29 F CA -0.224 57.450 58.000 -0.543 0.000 0.919 29 F CB 2.270 40.868 39.000 -0.669 0.000 1.211 29 F HN 0.370 nan 8.300 nan 0.000 0.446 30 T N 4.914 118.968 114.554 -0.834 0.000 2.829 30 T HA 0.612 4.961 4.350 -0.001 0.000 0.280 30 T C -1.203 173.076 174.700 -0.703 0.000 0.999 30 T CA -0.576 61.184 62.100 -0.567 0.000 0.983 30 T CB 1.685 70.305 68.868 -0.412 0.000 0.968 30 T HN 0.347 nan 8.240 nan 0.000 0.446 31 V N 4.633 124.258 119.914 -0.483 0.000 2.384 31 V HA 0.417 4.536 4.120 -0.001 0.000 0.287 31 V C -0.302 175.535 176.094 -0.429 0.000 1.020 31 V CA -0.989 60.953 62.300 -0.597 0.000 0.850 31 V CB 1.439 32.647 31.823 -1.025 0.000 0.987 31 V HN 0.796 nan 8.190 nan 0.000 0.436 32 N N 4.708 123.194 118.700 -0.357 0.000 2.469 32 N HA 0.434 5.174 4.740 -0.001 0.000 0.253 32 N C -0.961 174.436 175.510 -0.188 0.000 0.970 32 N CA -0.456 52.459 53.050 -0.224 0.000 0.940 32 N CB 2.616 40.996 38.487 -0.178 0.000 1.128 32 N HN 0.474 nan 8.380 nan 0.000 0.503 33 L N 2.285 123.436 121.223 -0.120 0.000 2.309 33 L HA 0.494 4.834 4.340 -0.001 0.000 0.282 33 L C -0.005 176.889 176.870 0.041 0.000 1.036 33 L CA -0.159 54.661 54.840 -0.033 0.000 0.806 33 L CB 1.210 43.297 42.059 0.047 0.000 1.220 33 L HN 0.539 nan 8.230 nan 0.000 0.429 34 S N 2.459 118.206 115.700 0.079 0.000 2.632 34 S HA 0.540 5.010 4.470 -0.001 0.000 0.289 34 S C -1.010 173.710 174.600 0.200 0.000 1.115 34 S CA -0.702 57.567 58.200 0.115 0.000 0.889 34 S CB 1.496 64.739 63.200 0.071 0.000 1.116 34 S HN 0.752 nan 8.310 nan 0.000 0.486 35 H N 2.343 121.475 119.070 0.104 0.000 2.791 35 H HA 0.486 5.042 4.556 -0.000 0.000 0.272 35 H C -2.910 172.467 175.328 0.082 0.000 1.188 35 H CA -2.081 54.047 56.048 0.132 0.000 1.436 35 H CB 1.031 30.877 29.762 0.139 0.000 1.467 35 H HN 0.476 nan 8.280 nan 0.000 0.500 36 P HA 0.314 nan 4.420 nan 0.000 0.267 36 P C 0.504 177.964 177.300 0.267 0.000 1.200 36 P CA 0.836 64.050 63.100 0.191 0.000 0.772 36 P CB 1.419 33.187 31.700 0.113 0.000 0.855 37 G N 2.715 111.601 108.800 0.143 0.000 2.318 37 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.367 37 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.367 37 G C -0.337 174.581 174.900 0.029 0.000 1.260 37 G CA -0.183 44.981 45.100 0.108 0.000 1.055 37 G HN 0.480 nan 8.290 nan 0.000 0.484 38 N N -0.850 117.853 118.700 0.005 0.000 2.082 38 N HA 0.307 5.046 4.740 -0.001 0.000 0.228 38 N C 0.122 175.597 175.510 -0.059 0.000 1.341 38 N CA -0.269 52.761 53.050 -0.032 0.000 0.873 38 N CB 0.980 39.460 38.487 -0.011 0.000 1.137 38 N HN 0.439 nan 8.380 nan 0.000 0.505 39 L N 2.564 123.748 121.223 -0.064 0.000 2.350 39 L HA 0.461 4.800 4.340 -0.001 0.000 0.275 39 L C -1.873 174.909 176.870 -0.147 0.000 1.099 39 L CA -1.777 53.020 54.840 -0.071 0.000 0.808 39 L CB 0.763 42.806 42.059 -0.027 0.000 1.149 39 L HN -0.073 nan 8.230 nan 0.000 0.442 40 P HA 0.006 nan 4.420 nan 0.000 0.273 40 P C -0.016 177.221 177.300 -0.106 0.000 1.250 40 P CA -0.462 62.580 63.100 -0.098 0.000 0.793 40 P CB 0.990 32.665 31.700 -0.042 0.000 1.011 41 K N 1.213 121.573 120.400 -0.068 0.000 2.063 41 K HA -0.171 4.149 4.320 -0.001 0.000 0.208 41 K C 1.695 178.330 176.600 0.059 0.000 1.048 41 K CA 1.885 58.158 56.287 -0.023 0.000 0.928 41 K CB -0.430 32.092 32.500 0.037 0.000 0.713 41 K HN 0.501 nan 8.250 nan 0.000 0.442 42 N N 0.320 119.091 118.700 0.118 0.000 2.453 42 N HA -0.104 4.635 4.740 -0.001 0.000 0.183 42 N C 1.471 177.146 175.510 0.274 0.000 1.041 42 N CA 1.134 54.337 53.050 0.254 0.000 0.900 42 N CB 0.037 38.625 38.487 0.169 0.000 0.961 42 N HN 0.069 nan 8.380 nan 0.000 0.443 43 V N -0.409 119.540 119.914 0.058 0.000 2.788 43 V HA 0.181 4.301 4.120 -0.001 0.000 0.241 43 V C 1.229 177.185 176.094 -0.230 0.000 1.083 43 V CA 0.733 63.043 62.300 0.018 0.000 1.103 43 V CB -0.152 31.676 31.823 0.008 0.000 0.800 43 V HN 0.237 nan 8.190 nan 0.000 0.476 44 M N 1.166 120.541 119.600 -0.374 0.000 3.181 44 M HA 0.533 5.013 4.480 -0.001 0.000 0.422 44 M C 0.364 176.284 176.300 -0.633 0.000 1.481 44 M CA -0.558 54.477 55.300 -0.441 0.000 0.783 44 M CB 0.164 32.685 32.600 -0.130 0.000 1.437 44 M HN 0.179 nan 8.290 nan 0.000 0.505 45 G N 0.631 108.940 108.800 -0.818 0.000 2.491 45 G HA2 0.375 4.335 3.960 -0.001 0.000 0.238 45 G HA3 0.375 4.335 3.960 -0.001 0.000 0.238 45 G C -0.815 173.856 174.900 -0.382 0.000 1.277 45 G CA 0.013 44.887 45.100 -0.376 0.000 0.851 45 G HN 0.599 nan 8.290 nan 0.000 0.573 46 H N 0.458 119.638 119.070 0.184 0.000 2.851 46 H HA 0.411 4.967 4.556 -0.000 0.000 0.372 46 H C -0.224 175.274 175.328 0.284 0.000 1.158 46 H CA -0.863 55.309 56.048 0.207 0.000 1.159 46 H CB 2.353 32.181 29.762 0.111 0.000 1.757 46 H HN 0.699 nan 8.280 nan 0.000 0.546 47 N N 0.182 119.162 118.700 0.466 0.000 2.571 47 N HA 0.224 4.963 4.740 -0.001 0.000 0.273 47 N C -1.589 174.230 175.510 0.514 0.000 1.340 47 N CA -0.971 52.329 53.050 0.417 0.000 0.789 47 N CB 1.750 40.431 38.487 0.324 0.000 1.514 47 N HN 0.600 nan 8.380 nan 0.000 0.499 48 W N 1.139 122.570 121.300 0.218 0.000 2.471 48 W HA 0.700 5.360 4.660 -0.001 0.000 0.318 48 W C -1.794 174.729 176.519 0.008 0.000 1.034 48 W CA -0.555 56.856 57.345 0.110 0.000 1.224 48 W CB 1.060 30.491 29.460 -0.048 0.000 1.335 48 W HN 0.348 nan 8.180 nan 0.000 0.452 49 V N 7.718 127.294 119.914 -0.564 0.000 2.604 49 V HA 0.489 4.609 4.120 -0.001 0.000 0.305 49 V C -0.955 174.392 176.094 -1.244 0.000 1.043 49 V CA -1.061 60.807 62.300 -0.719 0.000 0.888 49 V CB 1.498 32.893 31.823 -0.713 0.000 0.995 49 V HN 0.431 nan 8.190 nan 0.000 0.429 50 L N 4.917 125.604 121.223 -0.892 0.000 2.341 50 L HA 0.922 5.262 4.340 -0.001 0.000 0.278 50 L C -0.005 176.696 176.870 -0.282 0.000 1.005 50 L CA 0.540 54.970 54.840 -0.684 0.000 0.818 50 L CB 1.856 43.512 42.059 -0.671 0.000 1.259 50 L HN 0.911 nan 8.230 nan 0.000 0.418 51 S N 1.099 116.788 115.700 -0.020 0.000 2.705 51 S HA 0.736 5.206 4.470 -0.001 0.000 0.280 51 S C -0.294 174.457 174.600 0.252 0.000 1.174 51 S CA -0.181 58.106 58.200 0.145 0.000 0.823 51 S CB 1.003 64.348 63.200 0.242 0.000 1.162 51 S HN 0.872 nan 8.310 nan 0.000 0.487 52 T N -1.388 113.282 114.554 0.194 0.000 2.813 52 T HA 0.601 4.951 4.350 -0.001 0.000 0.297 52 T C 1.575 176.287 174.700 0.019 0.000 1.036 52 T CA -0.214 61.916 62.100 0.050 0.000 1.044 52 T CB 0.436 69.273 68.868 -0.052 0.000 0.993 52 T HN 1.279 nan 8.240 nan 0.000 0.535 53 A N 1.155 123.937 122.820 -0.064 0.000 1.972 53 A HA 0.192 4.512 4.320 -0.001 0.000 0.219 53 A C 2.621 180.165 177.584 -0.067 0.000 1.169 53 A CA 1.614 53.617 52.037 -0.057 0.000 0.635 53 A CB -1.478 17.473 19.000 -0.081 0.000 0.810 53 A HN 1.229 nan 8.150 nan 0.000 0.446 54 A N -0.250 122.530 122.820 -0.067 0.000 1.972 54 A HA -0.143 4.177 4.320 -0.001 0.000 0.219 54 A C 1.603 179.160 177.584 -0.046 0.000 1.169 54 A CA 1.791 53.794 52.037 -0.057 0.000 0.635 54 A CB -0.346 18.623 19.000 -0.052 0.000 0.810 54 A HN 0.439 nan 8.150 nan 0.000 0.446 55 D N -1.291 119.095 120.400 -0.022 0.000 2.354 55 D HA 0.017 4.656 4.640 -0.001 0.000 0.209 55 D C 1.713 177.997 176.300 -0.026 0.000 1.015 55 D CA 0.516 54.514 54.000 -0.005 0.000 0.867 55 D CB -0.178 40.645 40.800 0.039 0.000 0.933 55 D HN 0.538 nan 8.370 nan 0.000 0.520 56 M N 0.605 120.154 119.600 -0.085 0.000 2.088 56 M HA -0.351 4.128 4.480 -0.001 0.000 0.256 56 M C 2.135 178.227 176.300 -0.347 0.000 1.071 56 M CA 1.787 56.889 55.300 -0.330 0.000 1.097 56 M CB 0.106 32.403 32.600 -0.505 0.000 1.315 56 M HN -0.160 nan 8.290 nan 0.000 0.406 57 Q N 0.085 119.748 119.800 -0.228 0.000 2.061 57 Q HA -0.092 4.248 4.340 -0.001 0.000 0.204 57 Q C 1.898 177.832 176.000 -0.109 0.000 0.984 57 Q CA 2.484 58.184 55.803 -0.173 0.000 0.846 57 Q CB -1.087 27.578 28.738 -0.122 0.000 0.902 57 Q HN 0.669 nan 8.270 nan 0.000 0.421 58 G N -0.533 108.225 108.800 -0.070 0.000 2.440 58 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.218 58 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.218 58 G C 1.470 176.362 174.900 -0.012 0.000 1.154 58 G CA 1.083 46.163 45.100 -0.033 0.000 0.767 58 G HN 0.316 nan 8.290 nan 0.000 0.552 59 V N 0.322 120.240 119.914 0.007 0.000 2.343 59 V HA -0.163 3.957 4.120 -0.001 0.000 0.247 59 V C 3.003 179.140 176.094 0.072 0.000 1.051 59 V CA 1.486 63.833 62.300 0.078 0.000 1.036 59 V CB -0.324 31.635 31.823 0.226 0.000 0.654 59 V HN 0.253 nan 8.190 nan 0.000 0.451 60 V N -0.209 119.697 119.914 -0.012 0.000 2.270 60 V HA -0.256 3.864 4.120 -0.001 0.000 0.245 60 V C 2.591 178.673 176.094 -0.020 0.000 1.043 60 V CA 2.647 64.933 62.300 -0.024 0.000 1.014 60 V CB -0.938 30.790 31.823 -0.159 0.000 0.645 60 V HN 0.612 nan 8.190 nan 0.000 0.447 61 T N -0.173 114.358 114.554 -0.038 0.000 2.652 61 T HA -0.216 4.133 4.350 -0.001 0.000 0.267 61 T C 1.624 176.320 174.700 -0.006 0.000 1.039 61 T CA 1.863 63.945 62.100 -0.029 0.000 1.153 61 T CB -0.410 68.438 68.868 -0.033 0.000 0.863 61 T HN 0.454 nan 8.240 nan 0.000 0.428 62 D N 0.593 120.995 120.400 0.004 0.000 2.224 62 D HA 0.034 4.673 4.640 -0.001 0.000 0.205 62 D C 2.298 178.617 176.300 0.031 0.000 0.965 62 D CA 0.866 54.874 54.000 0.013 0.000 0.852 62 D CB -0.695 40.111 40.800 0.011 0.000 0.947 62 D HN 0.484 nan 8.370 nan 0.000 0.494 63 G N 0.840 109.670 108.800 0.050 0.000 2.402 63 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.216 63 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.216 63 G C 1.560 176.550 174.900 0.151 0.000 1.162 63 G CA 0.571 45.724 45.100 0.088 0.000 0.777 63 G HN 0.208 nan 8.290 nan 0.000 0.539 64 M N 0.971 120.622 119.600 0.085 0.000 2.108 64 M HA -0.023 4.457 4.480 -0.001 0.000 0.261 64 M C 2.658 179.036 176.300 0.130 0.000 1.066 64 M CA 1.810 57.144 55.300 0.055 0.000 1.107 64 M CB -0.087 32.475 32.600 -0.063 0.000 1.356 64 M HN 0.271 nan 8.290 nan 0.000 0.406 65 A N -0.917 121.941 122.820 0.064 0.000 2.121 65 A HA -0.068 4.252 4.320 -0.001 0.000 0.218 65 A C 1.997 179.600 177.584 0.032 0.000 1.154 65 A CA 1.710 53.772 52.037 0.041 0.000 0.679 65 A CB -0.581 18.428 19.000 0.015 0.000 0.795 65 A HN 0.605 nan 8.150 nan 0.000 0.458 66 S N -1.081 114.639 115.700 0.032 0.000 2.461 66 S HA 0.390 4.860 4.470 -0.001 0.000 0.228 66 S C 1.076 175.595 174.600 -0.135 0.000 1.005 66 S CA 0.735 58.912 58.200 -0.039 0.000 0.942 66 S CB -0.291 62.885 63.200 -0.042 0.000 0.776 66 S HN 1.679 nan 8.310 nan 0.000 0.514 67 G N 0.733 109.398 108.800 -0.226 0.000 2.662 67 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.686 67 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.686 67 G C -0.041 174.247 174.900 -1.021 0.000 1.271 67 G CA -0.305 44.543 45.100 -0.419 0.000 0.816 67 G HN 0.195 nan 8.290 nan 0.000 0.608 68 L N 0.633 121.347 121.223 -0.849 0.000 2.056 68 L HA 0.079 4.419 4.340 -0.001 0.000 0.207 68 L C 2.726 179.375 176.870 -0.367 0.000 1.078 68 L CA 2.996 57.403 54.840 -0.722 0.000 0.749 68 L CB -0.605 41.348 42.059 -0.176 0.000 0.901 68 L HN 0.824 nan 8.230 nan 0.000 0.433 69 D N -1.390 118.864 120.400 -0.242 0.000 2.263 69 D HA -0.206 4.434 4.640 -0.001 0.000 0.208 69 D C 1.118 177.338 176.300 -0.134 0.000 0.971 69 D CA 0.867 54.786 54.000 -0.136 0.000 0.867 69 D CB -0.293 40.451 40.800 -0.093 0.000 0.929 69 D HN 0.267 nan 8.370 nan 0.000 0.492 70 K N 0.491 120.771 120.400 -0.200 0.000 2.446 70 K HA 0.044 4.364 4.320 -0.001 0.000 0.203 70 K C -0.288 176.229 176.600 -0.138 0.000 1.027 70 K CA -0.217 55.986 56.287 -0.141 0.000 1.166 70 K CB 0.097 32.519 32.500 -0.130 0.000 0.869 70 K HN -0.062 nan 8.250 nan 0.000 0.504 71 D N 0.186 120.488 120.400 -0.164 0.000 2.811 71 D HA -0.221 4.418 4.640 -0.001 0.000 0.231 71 D C -0.733 175.588 176.300 0.036 0.000 1.157 71 D CA 0.597 54.573 54.000 -0.040 0.000 0.716 71 D CB -1.724 39.108 40.800 0.053 0.000 1.077 71 D HN 0.268 nan 8.370 nan 0.000 0.428 72 Y N -2.444 117.846 120.300 -0.018 0.000 3.225 72 Y HA -0.265 4.285 4.550 -0.001 0.000 0.211 72 Y C 0.414 176.298 175.900 -0.026 0.000 1.223 72 Y CA 0.632 58.704 58.100 -0.047 0.000 1.284 72 Y CB -1.362 37.041 38.460 -0.094 0.000 1.367 72 Y HN 0.371 nan 8.280 nan 0.000 0.566 73 L N 0.248 121.490 121.223 0.031 0.000 2.464 73 L HA 0.311 4.651 4.340 -0.001 0.000 0.266 73 L C 0.118 176.962 176.870 -0.043 0.000 0.965 73 L CA -1.111 53.717 54.840 -0.019 0.000 0.833 73 L CB 2.008 43.987 42.059 -0.134 0.000 1.296 73 L HN 0.015 nan 8.230 nan 0.000 0.405 74 K N 4.512 124.897 120.400 -0.025 0.000 2.447 74 K HA 0.208 4.527 4.320 -0.001 0.000 0.281 74 K C -2.351 174.228 176.600 -0.035 0.000 1.031 74 K CA -1.142 55.132 56.287 -0.022 0.000 1.019 74 K CB 0.806 33.302 32.500 -0.006 0.000 0.918 74 K HN 0.180 nan 8.250 nan 0.000 0.476 75 P HA -0.000 nan 4.420 nan 0.000 0.268 75 P C -1.128 176.172 177.300 -0.001 0.000 1.204 75 P CA 0.277 63.368 63.100 -0.015 0.000 0.768 75 P CB 0.415 32.111 31.700 -0.007 0.000 0.842 76 D N -0.496 119.913 120.400 0.015 0.000 2.772 76 D HA -0.184 4.456 4.640 -0.001 0.000 0.233 76 D C -0.088 176.225 176.300 0.021 0.000 1.143 76 D CA 0.966 54.983 54.000 0.029 0.000 0.700 76 D CB -1.121 39.695 40.800 0.026 0.000 1.076 76 D HN 0.467 nan 8.370 nan 0.000 0.430 77 D N 0.569 120.974 120.400 0.009 0.000 2.401 77 D HA 0.059 4.699 4.640 -0.001 0.000 0.254 77 D C 1.324 177.639 176.300 0.025 0.000 1.192 77 D CA 0.488 54.494 54.000 0.011 0.000 0.885 77 D CB 0.883 41.682 40.800 -0.002 0.000 1.147 77 D HN 0.166 nan 8.370 nan 0.000 0.478 78 S N 3.885 119.602 115.700 0.028 0.000 2.481 78 S HA -0.075 4.394 4.470 -0.001 0.000 0.231 78 S C 1.530 176.154 174.600 0.039 0.000 0.996 78 S CA 0.326 58.547 58.200 0.034 0.000 0.942 78 S CB 0.093 63.310 63.200 0.029 0.000 0.768 78 S HN 0.511 nan 8.310 nan 0.000 0.520 79 R N 0.691 121.215 120.500 0.040 0.000 2.275 79 R HA 0.237 4.577 4.340 -0.001 0.000 0.199 79 R C -0.319 176.014 176.300 0.054 0.000 0.989 79 R CA 0.119 56.249 56.100 0.050 0.000 1.016 79 R CB -0.049 30.283 30.300 0.052 0.000 0.918 79 R HN 0.259 nan 8.270 nan 0.000 0.473 80 V N 1.909 121.848 119.914 0.041 0.000 2.408 80 V HA 0.068 4.188 4.120 -0.001 0.000 0.267 80 V C 1.401 177.505 176.094 0.017 0.000 1.047 80 V CA 0.053 62.367 62.300 0.022 0.000 0.937 80 V CB 1.215 33.050 31.823 0.019 0.000 0.999 80 V HN 0.187 nan 8.190 nan 0.000 0.472 81 I N 3.594 124.136 120.570 -0.047 0.000 2.333 81 I HA 0.173 4.343 4.170 -0.001 0.000 0.246 81 I C 1.082 177.127 176.117 -0.121 0.000 1.106 81 I CA 1.221 62.464 61.300 -0.095 0.000 1.411 81 I CB 0.124 38.005 38.000 -0.199 0.000 1.082 81 I HN 0.715 nan 8.210 nan 0.000 0.420 82 A N -0.232 122.500 122.820 -0.147 0.000 2.604 82 A HA 0.692 5.011 4.320 -0.001 0.000 0.295 82 A C -1.365 176.267 177.584 0.080 0.000 1.067 82 A CA -0.446 51.559 52.037 -0.054 0.000 0.683 82 A CB 0.990 19.886 19.000 -0.173 0.000 1.281 82 A HN 0.472 nan 8.150 nan 0.000 0.407 83 H N -1.684 117.443 119.070 0.095 0.000 3.037 83 H HA 0.766 5.321 4.556 -0.001 0.000 0.336 83 H C -0.287 175.148 175.328 0.179 0.000 1.323 83 H CA -0.149 55.978 56.048 0.131 0.000 1.159 83 H CB 0.809 30.591 29.762 0.034 0.000 1.882 83 H HN 0.921 nan 8.280 nan 0.000 0.535 84 T N -0.767 113.964 114.554 0.295 0.000 2.884 84 T HA 0.465 4.815 4.350 -0.001 0.000 0.277 84 T C 0.046 174.931 174.700 0.310 0.000 0.976 84 T CA -1.260 60.959 62.100 0.198 0.000 0.956 84 T CB 0.972 69.968 68.868 0.213 0.000 1.113 84 T HN 0.585 nan 8.240 nan 0.000 0.554 85 K N -0.034 120.494 120.400 0.214 0.000 2.132 85 K HA 0.381 4.700 4.320 -0.001 0.000 0.240 85 K C -0.294 176.439 176.600 0.220 0.000 1.036 85 K CA -0.795 55.618 56.287 0.210 0.000 0.888 85 K CB 0.230 32.814 32.500 0.140 0.000 1.071 85 K HN 0.564 nan 8.250 nan 0.000 0.502 86 L N 2.001 123.345 121.223 0.202 0.000 2.281 86 L HA 0.326 4.666 4.340 -0.001 0.000 0.285 86 L C -0.306 176.674 176.870 0.183 0.000 1.074 86 L CA -0.098 54.878 54.840 0.226 0.000 0.817 86 L CB 0.095 42.301 42.059 0.246 0.000 1.168 86 L HN 0.540 nan 8.230 nan 0.000 0.434 87 I N 1.910 122.600 120.570 0.199 0.000 2.603 87 I HA 0.878 5.048 4.170 -0.001 0.000 0.300 87 I C 0.392 176.596 176.117 0.146 0.000 1.017 87 I CA -0.661 60.734 61.300 0.159 0.000 1.098 87 I CB 1.784 39.889 38.000 0.175 0.000 1.279 87 I HN 0.598 nan 8.210 nan 0.000 0.437 88 G N 2.559 111.364 108.800 0.008 0.000 2.537 88 G HA2 0.491 4.450 3.960 -0.001 0.000 0.297 88 G HA3 0.491 4.450 3.960 -0.001 0.000 0.297 88 G C -0.257 174.372 174.900 -0.452 0.000 1.310 88 G CA -0.533 44.448 45.100 -0.199 0.000 1.027 88 G HN 0.921 nan 8.290 nan 0.000 0.505 89 S N -1.550 113.701 115.700 -0.748 0.000 2.572 89 S HA 0.417 4.886 4.470 -0.001 0.000 0.279 89 S C 1.430 175.911 174.600 -0.199 0.000 1.341 89 S CA 0.567 58.396 58.200 -0.618 0.000 1.043 89 S CB 0.989 63.937 63.200 -0.420 0.000 0.887 89 S HN 2.397 nan 8.310 nan 0.000 0.516 90 G N 1.020 109.779 108.800 -0.068 0.000 2.184 90 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.264 90 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.264 90 G C -0.151 174.750 174.900 0.002 0.000 0.975 90 G CA 0.517 45.607 45.100 -0.017 0.000 0.642 90 G HN 0.833 nan 8.290 nan 0.000 0.536 91 E N -0.524 119.683 120.200 0.013 0.000 2.239 91 E HA 0.725 5.074 4.350 -0.001 0.000 0.261 91 E C -0.170 176.469 176.600 0.066 0.000 1.016 91 E CA -0.802 55.618 56.400 0.034 0.000 0.882 91 E CB 1.350 31.070 29.700 0.033 0.000 1.190 91 E HN 0.118 nan 8.360 nan 0.000 0.415 92 K N 0.699 121.131 120.400 0.054 0.000 2.502 92 K HA 0.414 4.734 4.320 -0.001 0.000 0.257 92 K C -2.094 174.533 176.600 0.044 0.000 0.938 92 K CA -0.452 55.865 56.287 0.050 0.000 0.819 92 K CB 1.893 34.407 32.500 0.024 0.000 1.333 92 K HN 0.381 nan 8.250 nan 0.000 0.434 93 D N 0.392 120.816 120.400 0.039 0.000 2.654 93 D HA 0.560 5.200 4.640 -0.001 0.000 0.231 93 D C -1.542 174.751 176.300 -0.011 0.000 1.239 93 D CA -0.204 53.812 54.000 0.027 0.000 0.790 93 D CB 1.964 42.802 40.800 0.064 0.000 1.480 93 D HN 0.463 nan 8.370 nan 0.000 0.442 94 S N 0.134 115.813 115.700 -0.034 0.000 2.632 94 S HA 0.828 5.297 4.470 -0.001 0.000 0.289 94 S C -1.383 173.179 174.600 -0.065 0.000 1.115 94 S CA -0.797 57.353 58.200 -0.083 0.000 0.889 94 S CB 2.064 65.203 63.200 -0.101 0.000 1.116 94 S HN 0.394 nan 8.310 nan 0.000 0.486 95 V N 1.357 121.222 119.914 -0.081 0.000 2.808 95 V HA 0.681 4.801 4.120 -0.001 0.000 0.308 95 V C -1.338 174.762 176.094 0.011 0.000 1.099 95 V CA -0.146 62.149 62.300 -0.008 0.000 0.920 95 V CB 2.290 34.149 31.823 0.059 0.000 1.014 95 V HN 0.977 nan 8.190 nan 0.000 0.425 96 T N 7.529 122.101 114.554 0.030 0.000 2.792 96 T HA 0.732 5.082 4.350 -0.001 0.000 0.280 96 T C -0.844 173.928 174.700 0.121 0.000 0.990 96 T CA -0.115 61.982 62.100 -0.006 0.000 0.960 96 T CB 0.824 69.649 68.868 -0.072 0.000 0.939 96 T HN 0.673 nan 8.240 nan 0.000 0.439 97 F N -0.341 119.623 119.950 0.024 0.000 2.603 97 F HA 0.738 5.265 4.527 -0.001 0.000 0.317 97 F C -0.648 175.177 175.800 0.041 0.000 1.066 97 F CA -1.536 56.486 58.000 0.037 0.000 0.941 97 F CB 0.844 39.883 39.000 0.065 0.000 1.291 97 F HN 0.186 nan 8.300 nan 0.000 0.472 98 D N 1.559 122.030 120.400 0.120 0.000 2.351 98 D HA 0.187 4.827 4.640 -0.001 0.000 0.251 98 D C 1.118 177.454 176.300 0.059 0.000 1.137 98 D CA -0.138 53.877 54.000 0.025 0.000 0.879 98 D CB 2.197 43.031 40.800 0.057 0.000 1.181 98 D HN 0.487 nan 8.370 nan 0.000 0.448 99 V N 2.148 122.031 119.914 -0.051 0.000 3.141 99 V HA -0.185 3.934 4.120 -0.001 0.000 0.265 99 V C 2.221 178.337 176.094 0.036 0.000 1.126 99 V CA 1.654 63.940 62.300 -0.024 0.000 1.141 99 V CB -0.565 31.213 31.823 -0.075 0.000 0.743 99 V HN 0.592 nan 8.190 nan 0.000 0.492 100 S N 0.051 115.776 115.700 0.042 0.000 2.474 100 S HA -0.153 4.316 4.470 -0.001 0.000 0.235 100 S C 1.705 176.345 174.600 0.067 0.000 0.997 100 S CA 0.818 59.046 58.200 0.048 0.000 0.949 100 S CB -0.404 62.819 63.200 0.039 0.000 0.766 100 S HN 0.641 nan 8.310 nan 0.000 0.517 101 K N 0.585 121.041 120.400 0.094 0.000 2.504 101 K HA 0.222 4.542 4.320 -0.001 0.000 0.195 101 K C 0.031 176.668 176.600 0.062 0.000 1.036 101 K CA 0.292 56.633 56.287 0.091 0.000 0.984 101 K CB -0.244 32.328 32.500 0.119 0.000 0.788 101 K HN 0.443 nan 8.250 nan 0.000 0.488 102 L N 0.943 122.190 121.223 0.039 0.000 2.334 102 L HA 0.374 4.714 4.340 -0.001 0.000 0.272 102 L C -0.315 176.632 176.870 0.129 0.000 1.020 102 L CA -0.945 53.889 54.840 -0.010 0.000 0.812 102 L CB 1.430 43.379 42.059 -0.184 0.000 1.264 102 L HN -0.118 nan 8.230 nan 0.000 0.439 103 K N 1.132 121.693 120.400 0.268 0.000 2.318 103 K HA 0.365 4.685 4.320 -0.001 0.000 0.249 103 K C -0.769 175.942 176.600 0.186 0.000 0.942 103 K CA -0.771 55.627 56.287 0.184 0.000 0.808 103 K CB 2.101 34.695 32.500 0.158 0.000 1.189 103 K HN 0.406 nan 8.250 nan 0.000 0.428 104 E N 1.439 121.705 120.200 0.110 0.000 2.415 104 E HA 0.176 4.525 4.350 -0.001 0.000 0.263 104 E C 0.548 177.185 176.600 0.061 0.000 0.995 104 E CA 1.967 58.416 56.400 0.083 0.000 0.915 104 E CB 0.405 30.137 29.700 0.053 0.000 0.951 104 E HN 0.794 nan 8.360 nan 0.000 0.449 105 G N 3.488 112.318 108.800 0.050 0.000 2.143 105 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.248 105 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.248 105 G C 0.113 174.992 174.900 -0.034 0.000 0.991 105 G CA 0.401 45.508 45.100 0.011 0.000 0.689 105 G HN 0.548 nan 8.290 nan 0.000 0.522 106 E N -0.021 120.140 120.200 -0.066 0.000 2.191 106 E HA 0.558 4.908 4.350 -0.001 0.000 0.274 106 E C 0.262 176.593 176.600 -0.449 0.000 0.948 106 E CA -0.706 55.541 56.400 -0.255 0.000 0.802 106 E CB 0.698 30.232 29.700 -0.275 0.000 1.137 106 E HN 0.430 nan 8.360 nan 0.000 0.397 107 Q N 2.411 121.952 119.800 -0.432 0.000 2.267 107 Q HA 0.287 4.626 4.340 -0.001 0.000 0.255 107 Q C -1.325 174.360 176.000 -0.525 0.000 0.923 107 Q CA -0.213 55.393 55.803 -0.327 0.000 0.925 107 Q CB 1.007 29.645 28.738 -0.166 0.000 1.195 107 Q HN 0.420 nan 8.270 nan 0.000 0.417 108 Y N 1.093 121.410 120.300 0.027 0.000 2.468 108 Y HA 0.543 5.093 4.550 -0.000 0.000 0.342 108 Y C -0.121 175.804 175.900 0.042 0.000 1.021 108 Y CA -1.061 57.059 58.100 0.034 0.000 1.079 108 Y CB 1.443 39.927 38.460 0.040 0.000 1.226 108 Y HN 0.406 nan 8.280 nan 0.000 0.460 109 M N 3.868 123.594 119.600 0.211 0.000 2.395 109 M HA 0.381 4.861 4.480 -0.001 0.000 0.307 109 M C -1.115 175.278 176.300 0.155 0.000 1.091 109 M CA -1.015 54.371 55.300 0.143 0.000 0.919 109 M CB 1.443 34.132 32.600 0.149 0.000 1.662 109 M HN 0.633 nan 8.290 nan 0.000 0.440 110 F N 1.920 121.856 119.950 -0.023 0.000 2.470 110 F HA 0.971 5.498 4.527 -0.000 0.000 0.329 110 F C -0.913 174.826 175.800 -0.100 0.000 1.072 110 F CA -1.136 56.588 58.000 -0.460 0.000 0.989 110 F CB 1.030 39.607 39.000 -0.704 0.000 1.193 110 F HN 0.528 nan 8.300 nan 0.000 0.481 111 F N 0.008 119.932 119.950 -0.045 0.000 2.817 111 F HA 0.568 5.094 4.527 -0.001 0.000 0.317 111 F C -1.583 174.397 175.800 0.301 0.000 1.168 111 F CA -1.944 56.161 58.000 0.175 0.000 0.911 111 F CB 0.481 39.499 39.000 0.031 0.000 1.337 111 F HN 0.854 nan 8.300 nan 0.000 0.464 112 C N 1.438 121.072 119.300 0.558 0.000 2.355 112 C HA 0.674 5.133 4.460 -0.001 0.000 0.332 112 C C 1.232 176.465 174.990 0.405 0.000 1.255 112 C CA 0.602 59.884 59.018 0.440 0.000 1.792 112 C CB 0.678 28.625 27.740 0.346 0.000 2.300 112 C HN 1.044 nan 8.230 nan 0.000 0.515 113 T N 2.051 116.804 114.554 0.331 0.000 3.105 113 T HA 0.179 4.529 4.350 -0.001 0.000 0.253 113 T C 0.226 174.983 174.700 0.096 0.000 1.047 113 T CA -0.221 62.029 62.100 0.250 0.000 0.944 113 T CB -0.359 68.653 68.868 0.241 0.000 1.016 113 T HN 0.636 nan 8.240 nan 0.000 0.544 114 F N 3.742 123.644 119.950 -0.081 0.000 2.602 114 F HA 0.318 4.845 4.527 -0.001 0.000 0.367 114 F C -2.323 173.172 175.800 -0.509 0.000 1.126 114 F CA -2.337 55.432 58.000 -0.385 0.000 1.321 114 F CB 0.348 39.021 39.000 -0.545 0.000 1.094 114 F HN -0.053 nan 8.300 nan 0.000 0.594 115 P HA 0.073 nan 4.420 nan 0.000 0.255 115 P C 0.414 177.627 177.300 -0.146 0.000 1.161 115 P CA 1.939 64.688 63.100 -0.585 0.000 0.768 115 P CB 0.049 31.262 31.700 -0.810 0.000 0.746 116 G N 2.482 111.265 108.800 -0.028 0.000 2.205 116 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.261 116 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.261 116 G C 1.055 176.101 174.900 0.243 0.000 0.980 116 G CA 0.253 45.414 45.100 0.101 0.000 0.632 116 G HN 0.663 nan 8.290 nan 0.000 0.533 117 H N 0.796 119.927 119.070 0.101 0.000 2.470 117 H HA 0.017 4.572 4.556 -0.001 0.000 0.289 117 H C 2.923 178.274 175.328 0.038 0.000 1.033 117 H CA 1.185 57.282 56.048 0.083 0.000 1.331 117 H CB 0.169 30.019 29.762 0.147 0.000 1.414 117 H HN 0.639 nan 8.280 nan 0.000 0.545 118 S N 1.070 116.875 115.700 0.174 0.000 2.419 118 S HA -0.153 4.317 4.470 -0.001 0.000 0.235 118 S C 2.327 176.947 174.600 0.033 0.000 1.019 118 S CA 0.713 58.978 58.200 0.109 0.000 0.982 118 S CB -0.257 62.964 63.200 0.035 0.000 0.789 118 S HN 0.427 nan 8.310 nan 0.000 0.490 119 A N 1.515 124.346 122.820 0.018 0.000 2.019 119 A HA 0.169 4.489 4.320 -0.001 0.000 0.219 119 A C 2.210 179.788 177.584 -0.010 0.000 1.164 119 A CA 1.374 53.406 52.037 -0.009 0.000 0.644 119 A CB -0.477 18.519 19.000 -0.006 0.000 0.805 119 A HN 0.597 nan 8.150 nan 0.000 0.449 120 L N -2.509 118.709 121.223 -0.007 0.000 2.609 120 L HA 0.291 4.631 4.340 -0.001 0.000 0.230 120 L C 0.572 177.421 176.870 -0.035 0.000 1.064 120 L CA 0.176 54.997 54.840 -0.032 0.000 0.873 120 L CB -0.197 41.820 42.059 -0.070 0.000 1.139 120 L HN 0.292 nan 8.230 nan 0.000 0.490 121 M N 3.203 122.785 119.600 -0.030 0.000 2.208 121 M HA 0.290 4.769 4.480 -0.001 0.000 0.352 121 M C -0.694 175.751 176.300 0.242 0.000 1.137 121 M CA -0.041 55.222 55.300 -0.060 0.000 1.091 121 M CB 0.697 33.045 32.600 -0.420 0.000 1.309 121 M HN -0.000 nan 8.290 nan 0.000 0.408 122 K N 1.492 122.027 120.400 0.225 0.000 2.597 122 K HA 0.891 5.211 4.320 -0.001 0.000 0.282 122 K C -1.437 174.979 176.600 -0.306 0.000 0.975 122 K CA -0.605 55.699 56.287 0.027 0.000 0.867 122 K CB 1.724 34.225 32.500 0.001 0.000 1.465 122 K HN 0.558 nan 8.250 nan 0.000 0.417 123 G N -0.026 108.235 108.800 -0.898 0.000 2.550 123 G HA2 0.514 4.474 3.960 -0.001 0.000 0.293 123 G HA3 0.514 4.474 3.960 -0.001 0.000 0.293 123 G C -1.399 173.080 174.900 -0.702 0.000 1.402 123 G CA -0.283 44.299 45.100 -0.864 0.000 0.784 123 G HN 0.903 nan 8.290 nan 0.000 0.482 124 T N -1.663 112.777 114.554 -0.190 0.000 2.907 124 T HA 0.697 5.046 4.350 -0.001 0.000 0.284 124 T C -0.368 174.500 174.700 0.279 0.000 1.004 124 T CA -0.588 61.535 62.100 0.038 0.000 1.063 124 T CB 1.828 70.726 68.868 0.051 0.000 0.992 124 T HN 0.836 nan 8.240 nan 0.000 0.483 125 L N 1.924 123.333 121.223 0.309 0.000 2.333 125 L HA 0.692 5.032 4.340 -0.001 0.000 0.280 125 L C -0.762 176.256 176.870 0.246 0.000 1.004 125 L CA -0.235 54.791 54.840 0.311 0.000 0.820 125 L CB 1.998 44.251 42.059 0.324 0.000 1.247 125 L HN 0.870 nan 8.230 nan 0.000 0.416 126 T N 5.602 120.248 114.554 0.153 0.000 2.861 126 T HA 0.386 4.735 4.350 -0.001 0.000 0.287 126 T C -1.110 173.630 174.700 0.065 0.000 1.003 126 T CA -0.425 61.757 62.100 0.136 0.000 0.977 126 T CB 1.712 70.638 68.868 0.098 0.000 0.996 126 T HN 0.436 nan 8.240 nan 0.000 0.448 127 L N 5.269 126.546 121.223 0.090 0.000 2.257 127 L HA 0.593 4.932 4.340 -0.001 0.000 0.290 127 L C -0.065 176.826 176.870 0.036 0.000 1.044 127 L CA -0.333 54.528 54.840 0.034 0.000 0.810 127 L CB 0.309 42.409 42.059 0.068 0.000 1.193 127 L HN 0.813 nan 8.230 nan 0.000 0.425 128 K N 0.000 120.407 120.400 0.012 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 128 K CA 0.000 56.298 56.287 0.018 0.000 0.838 128 K CB 0.000 32.511 32.500 0.018 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543