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 2wro_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDEA Q 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 L N 2.563 123.769 121.223 -0.028 0.000 2.740 2 L HA 0.585 4.925 4.340 -0.000 0.000 0.250 2 L C -1.185 175.576 176.870 -0.182 0.000 0.997 2 L CA 0.167 54.989 54.840 -0.030 0.000 0.968 2 L CB 0.686 42.760 42.059 0.025 0.000 1.248 2 L HN 0.644 nan 8.230 nan 0.000 0.476 3 M N 2.878 122.327 119.600 -0.252 0.000 2.924 3 M HA 0.847 5.327 4.480 -0.000 0.000 0.271 3 M C -2.839 173.263 176.300 -0.331 0.000 1.280 3 M CA -1.328 53.621 55.300 -0.585 0.000 0.813 3 M CB 2.134 34.232 32.600 -0.837 0.000 1.658 3 M HN 0.235 nan 8.290 nan 0.000 0.467 4 P HA 0.381 nan 4.420 nan 0.000 0.282 4 P C -0.842 176.426 177.300 -0.052 0.000 1.249 4 P CA -0.350 62.707 63.100 -0.072 0.000 0.806 4 P CB 1.135 32.788 31.700 -0.078 0.000 0.984 5 R N 1.140 121.650 120.500 0.017 0.000 2.313 5 R HA 0.184 4.524 4.340 -0.000 0.000 0.199 5 R C 1.017 177.318 176.300 0.003 0.000 0.958 5 R CA 0.286 56.388 56.100 0.003 0.000 1.047 5 R CB 0.071 30.380 30.300 0.014 0.000 0.955 5 R HN 0.383 nan 8.270 nan 0.000 0.481 6 R N -0.406 120.098 120.500 0.008 0.000 2.728 6 R HA 0.507 4.847 4.340 -0.000 0.000 0.274 6 R C -1.144 175.159 176.300 0.005 0.000 1.030 6 R CA -0.676 55.425 56.100 0.003 0.000 0.876 6 R CB 1.812 32.111 30.300 -0.002 0.000 1.259 6 R HN -0.055 nan 8.270 nan 0.000 0.468 7 M N 0.037 119.627 119.600 -0.016 0.000 3.012 7 M HA 0.282 4.762 4.480 -0.000 0.000 0.272 7 M C -0.066 176.160 176.300 -0.123 0.000 1.187 7 M CA -0.583 54.697 55.300 -0.034 0.000 0.813 7 M CB 2.396 35.006 32.600 0.016 0.000 1.626 7 M HN 0.404 nan 8.290 nan 0.000 0.507 8 K N -0.394 119.848 120.400 -0.262 0.000 2.370 8 K HA 0.269 4.589 4.320 -0.000 0.000 0.194 8 K C -0.965 175.156 176.600 -0.800 0.000 1.070 8 K CA 0.675 56.610 56.287 -0.587 0.000 0.998 8 K CB 0.825 32.811 32.500 -0.857 0.000 0.911 8 K HN 0.460 nan 8.250 nan 0.000 0.533 9 Y N -0.039 120.281 120.300 0.032 0.000 2.361 9 Y HA 0.307 4.857 4.550 -0.000 0.000 0.328 9 Y C 0.725 176.644 175.900 0.032 0.000 1.044 9 Y CA -1.007 57.109 58.100 0.028 0.000 1.085 9 Y CB 1.689 40.164 38.460 0.025 0.000 1.194 9 Y HN -0.227 nan 8.280 nan 0.000 0.438 10 R N 1.694 122.288 120.500 0.157 0.000 2.189 10 R HA 0.113 4.453 4.340 -0.000 0.000 0.218 10 R C -0.531 175.817 176.300 0.080 0.000 1.074 10 R CA 0.918 57.079 56.100 0.101 0.000 0.991 10 R CB 0.318 30.660 30.300 0.070 0.000 0.883 10 R HN 0.551 nan 8.270 nan 0.000 0.457 11 K N 1.334 121.791 120.400 0.094 0.000 2.450 11 K HA 0.142 4.462 4.320 -0.000 0.000 0.257 11 K C -1.243 175.389 176.600 0.053 0.000 0.953 11 K CA -0.575 55.742 56.287 0.049 0.000 0.844 11 K CB 1.987 34.505 32.500 0.029 0.000 1.103 11 K HN 0.134 nan 8.250 nan 0.000 0.429 12 Q N 1.856 121.680 119.800 0.040 0.000 2.365 12 Q HA 0.330 4.670 4.340 -0.000 0.000 0.269 12 Q C -0.827 175.197 176.000 0.039 0.000 1.061 12 Q CA -1.115 54.713 55.803 0.042 0.000 0.816 12 Q CB 1.802 30.582 28.738 0.071 0.000 1.325 12 Q HN 0.334 nan 8.270 nan 0.000 0.446 13 Q N 1.076 120.898 119.800 0.037 0.000 2.428 13 Q HA -0.001 4.339 4.340 -0.000 0.000 0.276 13 Q C 0.619 176.681 176.000 0.104 0.000 1.059 13 Q CA 0.364 56.199 55.803 0.053 0.000 0.923 13 Q CB 0.722 29.478 28.738 0.030 0.000 1.283 13 Q HN 0.579 nan 8.270 nan 0.000 0.447 14 R N 1.632 122.212 120.500 0.133 0.000 2.159 14 R HA -0.092 4.248 4.340 -0.000 0.000 0.237 14 R C 1.057 177.458 176.300 0.168 0.000 1.131 14 R CA 0.604 56.849 56.100 0.242 0.000 0.982 14 R CB -0.680 29.741 30.300 0.201 0.000 0.868 14 R HN 0.929 nan 8.270 nan 0.000 0.453 15 G N 1.203 110.045 108.800 0.069 0.000 2.740 15 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.250 15 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.250 15 G C -0.629 174.226 174.900 -0.076 0.000 1.358 15 G CA 0.188 45.296 45.100 0.013 0.000 0.897 15 G HN 0.432 nan 8.290 nan 0.000 0.567 16 R N -1.368 119.074 120.500 -0.098 0.000 2.698 16 R HA 0.565 4.905 4.340 -0.000 0.000 0.275 16 R C -0.414 175.792 176.300 -0.156 0.000 1.001 16 R CA -1.062 54.948 56.100 -0.151 0.000 0.896 16 R CB 0.993 31.233 30.300 -0.101 0.000 1.218 16 R HN 0.576 nan 8.270 nan 0.000 0.462 17 L N 4.755 125.856 121.223 -0.202 0.000 2.342 17 L HA 0.299 4.639 4.340 -0.000 0.000 0.285 17 L C 0.682 177.485 176.870 -0.112 0.000 1.095 17 L CA -0.077 54.660 54.840 -0.172 0.000 0.843 17 L CB 0.806 42.736 42.059 -0.214 0.000 1.201 17 L HN 0.685 nan 8.230 nan 0.000 0.445 18 K N 2.171 122.522 120.400 -0.081 0.000 3.908 18 K HA 0.643 4.963 4.320 -0.000 0.000 0.232 18 K C 0.416 176.984 176.600 -0.053 0.000 1.059 18 K CA -0.084 56.166 56.287 -0.060 0.000 1.818 18 K CB 0.879 33.352 32.500 -0.046 0.000 2.817 18 K HN 0.598 nan 8.250 nan 0.000 0.754 19 G N -1.221 107.554 108.800 -0.041 0.000 2.818 19 G HA2 0.613 4.573 3.960 -0.000 0.000 0.286 19 G HA3 0.613 4.573 3.960 -0.000 0.000 0.286 19 G C -1.061 173.820 174.900 -0.031 0.000 1.364 19 G CA -0.230 44.848 45.100 -0.036 0.000 0.938 19 G HN 0.819 nan 8.290 nan 0.000 0.490 20 A N -1.615 121.187 122.820 -0.030 0.000 5.588 20 A HA 0.180 4.500 4.320 -0.000 0.000 0.237 20 A C 1.015 178.580 177.584 -0.032 0.000 2.358 20 A CA 1.687 53.706 52.037 -0.030 0.000 0.707 20 A CB -1.407 17.577 19.000 -0.026 0.000 0.923 20 A HN 2.048 nan 8.150 nan 0.000 0.329 21 T N -1.789 112.746 114.554 -0.031 0.000 3.500 21 T HA 0.307 4.657 4.350 -0.000 0.000 0.285 21 T C 0.726 175.407 174.700 -0.030 0.000 0.851 21 T CA 1.222 63.303 62.100 -0.033 0.000 0.962 21 T CB 0.010 68.850 68.868 -0.046 0.000 1.195 21 T HN 2.170 nan 8.240 nan 0.000 0.576 22 K N 0.721 121.101 120.400 -0.034 0.000 3.548 22 K HA -0.075 4.245 4.320 -0.000 0.000 0.296 22 K C 0.082 176.654 176.600 -0.046 0.000 1.324 22 K CA 1.207 57.477 56.287 -0.028 0.000 0.976 22 K CB -1.344 31.149 32.500 -0.012 0.000 1.294 22 K HN 1.077 nan 8.250 nan 0.000 0.464 23 G N -2.573 106.180 108.800 -0.078 0.000 2.352 23 G HA2 0.498 4.458 3.960 -0.000 0.000 0.303 23 G HA3 0.498 4.458 3.960 -0.000 0.000 0.303 23 G C 0.357 175.161 174.900 -0.160 0.000 1.593 23 G CA 0.328 45.344 45.100 -0.140 0.000 0.963 23 G HN 1.089 nan 8.290 nan 0.000 0.685 24 G N 1.508 110.140 108.800 -0.280 0.000 3.426 24 G HA2 0.014 3.974 3.960 -0.000 0.000 0.196 24 G HA3 0.014 3.974 3.960 -0.000 0.000 0.196 24 G C 1.121 175.885 174.900 -0.226 0.000 1.763 24 G CA 1.092 46.075 45.100 -0.195 0.000 1.210 24 G HN 2.037 nan 8.290 nan 0.000 0.472 25 D N 0.694 120.988 120.400 -0.176 0.000 6.734 25 D HA -0.255 4.385 4.640 -0.000 0.000 0.249 25 D C 1.155 177.421 176.300 -0.056 0.000 1.914 25 D CA 2.426 56.349 54.000 -0.129 0.000 0.743 25 D CB -1.270 39.441 40.800 -0.148 0.000 0.703 25 D HN 1.142 nan 8.370 nan 0.000 0.928 26 Y N -1.541 118.784 120.300 0.042 0.000 2.403 26 Y HA 0.592 5.142 4.550 -0.000 0.000 0.323 26 Y C 1.281 177.399 175.900 0.363 0.000 1.226 26 Y CA -1.656 56.563 58.100 0.198 0.000 1.235 26 Y CB 0.558 39.068 38.460 0.082 0.000 1.248 26 Y HN -0.219 nan 8.280 nan 0.000 0.489 27 V N 1.466 121.852 119.914 0.787 0.000 2.221 27 V HA -0.081 4.039 4.120 -0.000 0.000 0.240 27 V C 1.924 178.284 176.094 0.444 0.000 1.041 27 V CA 3.070 65.635 62.300 0.441 0.000 0.991 27 V CB -1.317 30.593 31.823 0.146 0.000 0.634 27 V HN 1.336 nan 8.190 nan 0.000 0.450 28 A N -2.303 120.633 122.820 0.194 0.000 3.737 28 A HA -0.243 4.077 4.320 -0.000 0.000 0.260 28 A C 0.993 178.177 177.584 -0.667 0.000 1.021 28 A CA 2.076 53.983 52.037 -0.216 0.000 1.356 28 A CB -1.701 17.217 19.000 -0.137 0.000 1.043 28 A HN 0.548 nan 8.150 nan 0.000 0.877 29 F N -1.637 118.343 119.950 0.051 0.000 1.921 29 F HA 0.518 5.045 4.527 0.000 0.000 0.221 29 F C 1.951 177.856 175.800 0.175 0.000 1.250 29 F CA 0.155 58.174 58.000 0.031 0.000 1.296 29 F CB -0.839 38.044 39.000 -0.195 0.000 1.897 29 F HN 0.391 nan 8.300 nan 0.000 0.209 30 G N 0.469 109.642 108.800 0.621 0.000 2.492 30 G HA2 0.066 4.026 3.960 -0.000 0.000 0.308 30 G HA3 0.066 4.026 3.960 -0.000 0.000 0.308 30 G C -0.056 174.949 174.900 0.175 0.000 1.323 30 G CA 0.563 45.926 45.100 0.439 0.000 1.132 30 G HN 0.411 nan 8.290 nan 0.000 0.630 31 D N -2.393 118.073 120.400 0.111 0.000 2.502 31 D HA 0.202 4.842 4.640 -0.000 0.000 0.232 31 D C -0.215 175.709 176.300 -0.627 0.000 1.137 31 D CA 0.430 54.328 54.000 -0.170 0.000 0.827 31 D CB 0.794 41.579 40.800 -0.025 0.000 1.141 31 D HN 0.335 nan 8.370 nan 0.000 0.517 32 Y N 0.092 120.405 120.300 0.022 0.000 3.071 32 Y HA 0.626 5.176 4.550 -0.000 0.000 0.301 32 Y C 0.634 176.549 175.900 0.026 0.000 1.657 32 Y CA -0.840 57.259 58.100 -0.001 0.000 1.078 32 Y CB 1.472 39.943 38.460 0.019 0.000 1.465 32 Y HN -0.107 nan 8.280 nan 0.000 0.496 33 G N -0.036 108.895 108.800 0.219 0.000 2.339 33 G HA2 0.406 4.366 3.960 -0.000 0.000 0.302 33 G HA3 0.406 4.366 3.960 -0.000 0.000 0.302 33 G C -2.893 172.091 174.900 0.140 0.000 1.425 33 G CA -0.915 44.288 45.100 0.172 0.000 0.899 33 G HN 0.487 nan 8.290 nan 0.000 0.619 34 L N 0.522 121.822 121.223 0.128 0.000 2.362 34 L HA 0.901 5.241 4.340 -0.000 0.000 0.275 34 L C -0.342 176.525 176.870 -0.004 0.000 0.998 34 L CA -0.995 53.892 54.840 0.078 0.000 0.820 34 L CB 1.704 43.843 42.059 0.133 0.000 1.270 34 L HN 1.024 nan 8.230 nan 0.000 0.415 35 V N 4.321 124.239 119.914 0.008 0.000 2.960 35 V HA 0.929 5.049 4.120 -0.000 0.000 0.315 35 V C -0.217 175.859 176.094 -0.029 0.000 1.087 35 V CA -0.228 62.063 62.300 -0.015 0.000 0.982 35 V CB 2.097 33.941 31.823 0.035 0.000 1.039 35 V HN 1.048 nan 8.190 nan 0.000 0.437 36 A N 4.358 127.152 122.820 -0.043 0.000 2.316 36 A HA 0.671 4.991 4.320 -0.000 0.000 0.284 36 A C 0.354 177.924 177.584 -0.023 0.000 1.115 36 A CA -0.226 51.788 52.037 -0.038 0.000 0.812 36 A CB 0.606 19.579 19.000 -0.045 0.000 1.064 36 A HN 1.071 nan 8.150 nan 0.000 0.489 37 L N -0.400 120.810 121.223 -0.021 0.000 2.758 37 L HA 0.343 4.683 4.340 -0.000 0.000 0.234 37 L C 0.271 177.127 176.870 -0.022 0.000 1.049 37 L CA 0.056 54.885 54.840 -0.018 0.000 0.908 37 L CB -0.221 41.830 42.059 -0.013 0.000 1.362 37 L HN 0.595 nan 8.230 nan 0.000 0.499 38 E N 2.684 122.870 120.200 -0.023 0.000 2.063 38 E HA 0.337 4.687 4.350 -0.000 0.000 0.265 38 E C -2.401 174.179 176.600 -0.033 0.000 0.919 38 E CA -2.117 54.267 56.400 -0.027 0.000 0.756 38 E CB 1.118 30.805 29.700 -0.022 0.000 1.120 38 E HN -0.002 nan 8.360 nan 0.000 0.414 39 P HA -0.014 nan 4.420 nan 0.000 0.264 39 P C -1.054 176.206 177.300 -0.067 0.000 1.179 39 P CA 0.426 63.491 63.100 -0.059 0.000 0.763 39 P CB 0.613 32.266 31.700 -0.079 0.000 0.806 40 A N 2.158 124.941 122.820 -0.063 0.000 2.586 40 A HA 0.333 4.653 4.320 -0.000 0.000 0.298 40 A C -1.708 175.905 177.584 0.048 0.000 1.013 40 A CA -0.807 51.202 52.037 -0.047 0.000 0.707 40 A CB 0.215 19.214 19.000 -0.002 0.000 1.276 40 A HN 0.289 nan 8.150 nan 0.000 0.414 41 W N 0.929 122.195 121.300 -0.057 0.000 2.210 41 W HA 0.491 5.151 4.660 -0.000 0.000 0.330 41 W C -0.318 176.178 176.519 -0.038 0.000 1.334 41 W CA -0.019 57.284 57.345 -0.071 0.000 1.227 41 W CB 1.037 30.414 29.460 -0.138 0.000 1.178 41 W HN 0.484 nan 8.180 nan 0.000 0.560 42 I N 3.824 124.530 120.570 0.227 0.000 2.389 42 I HA 0.150 4.320 4.170 -0.000 0.000 0.288 42 I C 0.293 176.456 176.117 0.077 0.000 0.999 42 I CA -0.540 60.838 61.300 0.129 0.000 1.129 42 I CB 1.395 39.460 38.000 0.108 0.000 1.288 42 I HN 0.284 nan 8.210 nan 0.000 0.444 43 T N 4.378 118.983 114.554 0.084 0.000 2.743 43 T HA 0.542 4.892 4.350 -0.000 0.000 0.293 43 T C 1.367 176.122 174.700 0.090 0.000 0.945 43 T CA -0.094 62.053 62.100 0.078 0.000 1.030 43 T CB 1.372 70.302 68.868 0.104 0.000 0.912 43 T HN 0.719 nan 8.240 nan 0.000 0.483 44 A N 4.024 126.893 122.820 0.082 0.000 1.969 44 A HA -0.292 4.028 4.320 -0.000 0.000 0.223 44 A C 2.478 180.109 177.584 0.077 0.000 1.218 44 A CA 2.432 54.512 52.037 0.073 0.000 0.667 44 A CB -0.892 18.135 19.000 0.045 0.000 0.826 44 A HN 0.996 nan 8.150 nan 0.000 0.472 45 Q N -0.336 119.509 119.800 0.075 0.000 1.975 45 Q HA -0.295 4.045 4.340 -0.000 0.000 0.205 45 Q C 1.991 178.032 176.000 0.069 0.000 0.990 45 Q CA 2.074 57.915 55.803 0.063 0.000 0.845 45 Q CB -0.979 27.794 28.738 0.058 0.000 0.913 45 Q HN 0.838 nan 8.270 nan 0.000 0.420 46 Q N 0.771 120.620 119.800 0.083 0.000 2.096 46 Q HA -0.091 4.249 4.340 -0.000 0.000 0.204 46 Q C 2.462 178.529 176.000 0.112 0.000 0.982 46 Q CA 1.542 57.400 55.803 0.092 0.000 0.850 46 Q CB -0.385 28.416 28.738 0.106 0.000 0.901 46 Q HN 0.387 nan 8.270 nan 0.000 0.422 47 I N 0.950 121.599 120.570 0.133 0.000 2.074 47 I HA -0.383 3.787 4.170 -0.000 0.000 0.238 47 I C 2.596 178.780 176.117 0.112 0.000 1.037 47 I CA 1.909 63.319 61.300 0.183 0.000 1.301 47 I CB -0.418 37.685 38.000 0.171 0.000 1.016 47 I HN 0.343 nan 8.210 nan 0.000 0.400 48 E N 0.900 121.142 120.200 0.071 0.000 2.110 48 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 48 E C 2.188 178.786 176.600 -0.003 0.000 0.988 48 E CA 1.127 57.542 56.400 0.025 0.000 0.804 48 E CB -0.088 29.631 29.700 0.031 0.000 0.745 48 E HN 0.480 nan 8.360 nan 0.000 0.458 49 A N 0.831 123.664 122.820 0.021 0.000 2.067 49 A HA -0.279 4.041 4.320 -0.000 0.000 0.224 49 A C 2.201 179.777 177.584 -0.012 0.000 1.172 49 A CA 2.247 54.293 52.037 0.015 0.000 0.662 49 A CB -0.671 18.352 19.000 0.038 0.000 0.814 49 A HN 0.463 nan 8.150 nan 0.000 0.468 50 A N -0.276 122.515 122.820 -0.048 0.000 1.909 50 A HA 0.152 4.472 4.320 -0.000 0.000 0.210 50 A C 2.067 179.516 177.584 -0.224 0.000 1.273 50 A CA 1.112 53.067 52.037 -0.136 0.000 0.654 50 A CB -0.540 18.348 19.000 -0.186 0.000 0.945 50 A HN 0.613 nan 8.150 nan 0.000 0.471 51 R N 0.245 120.568 120.500 -0.295 0.000 2.165 51 R HA -0.203 4.137 4.340 -0.000 0.000 0.254 51 R C 1.591 177.823 176.300 -0.114 0.000 1.153 51 R CA 2.460 58.412 56.100 -0.246 0.000 0.971 51 R CB -1.240 28.983 30.300 -0.129 0.000 0.878 51 R HN 0.227 nan 8.270 nan 0.000 0.449 52 V N 1.613 121.485 119.914 -0.071 0.000 2.244 52 V HA -0.272 3.848 4.120 -0.000 0.000 0.235 52 V C 2.690 178.770 176.094 -0.025 0.000 1.026 52 V CA 2.200 64.483 62.300 -0.028 0.000 0.990 52 V CB -1.278 30.536 31.823 -0.015 0.000 0.640 52 V HN 0.673 nan 8.190 nan 0.000 0.463 53 A N -0.779 122.021 122.820 -0.032 0.000 2.001 53 A HA -0.401 3.919 4.320 -0.000 0.000 0.224 53 A C 2.095 179.656 177.584 -0.039 0.000 1.203 53 A CA 3.094 55.115 52.037 -0.025 0.000 0.667 53 A CB -0.739 18.243 19.000 -0.030 0.000 0.823 53 A HN 0.564 nan 8.150 nan 0.000 0.473 54 M N -0.747 118.796 119.600 -0.095 0.000 2.944 54 M HA -0.144 4.336 4.480 -0.000 0.000 0.281 54 M C 2.069 178.398 176.300 0.049 0.000 1.066 54 M CA 2.366 57.581 55.300 -0.141 0.000 1.072 54 M CB -0.878 31.608 32.600 -0.190 0.000 1.199 54 M HN 0.427 nan 8.290 nan 0.000 0.535 55 V N 0.880 120.918 119.914 0.206 0.000 2.311 55 V HA -0.397 3.723 4.120 -0.000 0.000 0.256 55 V C 2.567 178.844 176.094 0.305 0.000 1.077 55 V CA 2.398 64.910 62.300 0.354 0.000 1.067 55 V CB -0.626 31.267 31.823 0.117 0.000 0.659 55 V HN 0.605 nan 8.190 nan 0.000 0.451 56 R N -0.697 119.890 120.500 0.147 0.000 2.122 56 R HA -0.220 4.120 4.340 -0.000 0.000 0.236 56 R C 2.219 178.603 176.300 0.139 0.000 1.129 56 R CA 2.319 58.478 56.100 0.100 0.000 0.925 56 R CB -1.639 28.685 30.300 0.041 0.000 0.850 56 R HN 0.848 nan 8.270 nan 0.000 0.431 57 H N 0.739 119.811 119.070 0.004 0.000 2.708 57 H HA -0.219 4.337 4.556 -0.000 0.000 0.294 57 H C 0.721 176.118 175.328 0.114 0.000 1.048 57 H CA 2.221 58.241 56.048 -0.047 0.000 1.090 57 H CB -0.649 28.949 29.762 -0.275 0.000 1.475 57 H HN 0.137 nan 8.280 nan 0.000 0.721 58 F N 2.944 123.028 119.950 0.223 0.000 2.651 58 F HA 0.258 4.785 4.527 -0.000 0.000 0.369 58 F C 0.374 176.187 175.800 0.021 0.000 1.187 58 F CA -0.961 57.105 58.000 0.111 0.000 1.335 58 F CB -2.066 36.999 39.000 0.109 0.000 1.707 58 F HN 0.042 nan 8.300 nan 0.000 0.637 59 R N 0.402 121.030 120.500 0.214 0.000 2.644 59 R HA -0.055 4.285 4.340 -0.000 0.000 0.265 59 R C 0.671 176.961 176.300 -0.016 0.000 0.985 59 R CA 0.013 56.156 56.100 0.072 0.000 1.097 59 R CB -0.307 30.013 30.300 0.034 0.000 0.931 59 R HN 0.578 nan 8.270 nan 0.000 0.419 60 R N 0.708 121.173 120.500 -0.057 0.000 3.591 60 R HA -0.243 4.097 4.340 -0.000 0.000 0.268 60 R C 0.883 177.098 176.300 -0.141 0.000 1.102 60 R CA 0.906 56.956 56.100 -0.085 0.000 0.732 60 R CB -1.682 28.590 30.300 -0.048 0.000 1.117 60 R HN 0.964 nan 8.270 nan 0.000 0.472 61 G N -1.278 107.358 108.800 -0.273 0.000 2.948 61 G HA2 0.284 4.244 3.960 -0.000 0.000 0.174 61 G HA3 0.284 4.244 3.960 -0.000 0.000 0.174 61 G C 0.846 175.528 174.900 -0.364 0.000 1.839 61 G CA 0.496 45.348 45.100 -0.413 0.000 0.908 61 G HN 0.383 nan 8.290 nan 0.000 0.419 62 G N -1.122 107.370 108.800 -0.513 0.000 2.930 62 G HA2 0.497 4.457 3.960 -0.000 0.000 0.209 62 G HA3 0.497 4.457 3.960 -0.000 0.000 0.209 62 G C -0.240 174.508 174.900 -0.254 0.000 2.018 62 G CA 0.279 45.202 45.100 -0.295 0.000 0.751 62 G HN 0.623 nan 8.290 nan 0.000 0.770 63 K N -0.456 119.790 120.400 -0.257 0.000 2.542 63 K HA 0.570 4.890 4.320 -0.000 0.000 0.259 63 K C -1.773 174.552 176.600 -0.458 0.000 0.932 63 K CA -0.608 55.535 56.287 -0.241 0.000 0.820 63 K CB 1.956 34.407 32.500 -0.082 0.000 1.345 63 K HN 0.336 nan 8.250 nan 0.000 0.432 64 I N 2.910 123.216 120.570 -0.440 0.000 2.892 64 I HA 0.581 4.751 4.170 -0.000 0.000 0.306 64 I C -1.021 174.782 176.117 -0.524 0.000 1.078 64 I CA -1.099 59.858 61.300 -0.571 0.000 1.032 64 I CB 1.504 39.390 38.000 -0.190 0.000 1.229 64 I HN 0.458 nan 8.210 nan 0.000 0.435 65 F N 3.414 123.398 119.950 0.056 0.000 2.613 65 F HA 0.640 5.167 4.527 -0.000 0.000 0.314 65 F C -0.380 175.494 175.800 0.123 0.000 1.075 65 F CA -1.171 56.837 58.000 0.012 0.000 0.945 65 F CB 1.376 40.303 39.000 -0.121 0.000 1.310 65 F HN 0.195 nan 8.300 nan 0.000 0.467 66 I N -0.604 120.152 120.570 0.310 0.000 2.495 66 I HA 0.520 4.690 4.170 -0.000 0.000 0.277 66 I C 0.398 176.619 176.117 0.173 0.000 1.045 66 I CA -0.715 60.785 61.300 0.333 0.000 1.135 66 I CB 1.833 40.049 38.000 0.360 0.000 1.241 66 I HN 0.632 nan 8.210 nan 0.000 0.469 67 R N 4.056 124.624 120.500 0.114 0.000 2.397 67 R HA 0.021 4.361 4.340 -0.000 0.000 0.213 67 R C 0.651 176.980 176.300 0.048 0.000 1.102 67 R CA 0.975 57.100 56.100 0.042 0.000 1.040 67 R CB -0.632 29.690 30.300 0.037 0.000 0.844 67 R HN 0.777 nan 8.270 nan 0.000 0.478 68 I N -3.726 116.895 120.570 0.084 0.000 2.947 68 I HA 0.579 4.749 4.170 -0.000 0.000 0.314 68 I C -0.749 175.518 176.117 0.249 0.000 1.028 68 I CA -1.066 60.306 61.300 0.121 0.000 1.077 68 I CB 1.467 39.516 38.000 0.081 0.000 1.274 68 I HN -0.285 nan 8.210 nan 0.000 0.485 69 F N 3.912 123.881 119.950 0.032 0.000 2.839 69 F HA 0.444 4.971 4.527 0.000 0.000 0.344 69 F C -2.520 173.301 175.800 0.036 0.000 1.242 69 F CA -2.201 55.816 58.000 0.027 0.000 1.091 69 F CB 1.894 40.901 39.000 0.013 0.000 1.374 69 F HN 0.325 nan 8.300 nan 0.000 0.553 70 P HA -0.000 nan 4.420 nan 0.000 0.286 70 P C 0.272 177.408 177.300 -0.273 0.000 1.577 70 P CA 0.266 63.246 63.100 -0.199 0.000 0.805 70 P CB -0.411 31.229 31.700 -0.100 0.000 1.706 71 D N -0.495 119.668 120.400 -0.395 0.000 2.403 71 D HA -0.106 4.534 4.640 -0.000 0.000 0.260 71 D C 0.159 176.471 176.300 0.020 0.000 1.243 71 D CA 0.234 54.087 54.000 -0.246 0.000 0.918 71 D CB -0.098 40.605 40.800 -0.162 0.000 0.939 71 D HN 0.281 nan 8.370 nan 0.000 0.507 72 K N 1.255 121.689 120.400 0.057 0.000 2.464 72 K HA 0.313 4.633 4.320 -0.000 0.000 0.252 72 K C -2.861 173.681 176.600 -0.096 0.000 1.000 72 K CA -2.217 54.078 56.287 0.012 0.000 0.951 72 K CB 1.578 34.061 32.500 -0.029 0.000 1.183 72 K HN -0.255 nan 8.250 nan 0.000 0.445 73 P HA -0.149 nan 4.420 nan 0.000 0.253 73 P C -0.994 176.089 177.300 -0.361 0.000 1.170 73 P CA 0.215 63.068 63.100 -0.412 0.000 0.806 73 P CB -0.164 31.436 31.700 -0.167 0.000 0.775 74 Y N 4.195 124.110 120.300 -0.643 0.000 2.385 74 Y HA 0.225 4.775 4.550 -0.000 0.000 0.346 74 Y C 0.485 176.169 175.900 -0.359 0.000 1.270 74 Y CA 0.248 58.034 58.100 -0.523 0.000 1.472 74 Y CB 0.478 38.651 38.460 -0.479 0.000 1.354 74 Y HN 0.215 nan 8.280 nan 0.000 0.611 75 T N 5.557 120.271 114.554 0.267 0.000 3.355 75 T HA 0.304 4.654 4.350 -0.000 0.000 0.324 75 T C -0.896 173.827 174.700 0.039 0.000 0.932 75 T CA -0.893 61.230 62.100 0.040 0.000 1.032 75 T CB 0.811 69.689 68.868 0.018 0.000 1.027 75 T HN 0.528 nan 8.240 nan 0.000 0.456 76 K N 1.742 122.087 120.400 -0.092 0.000 2.306 76 K HA 0.686 5.006 4.320 -0.000 0.000 0.236 76 K C -0.582 175.982 176.600 -0.061 0.000 1.013 76 K CA -0.936 55.300 56.287 -0.085 0.000 0.857 76 K CB 1.498 33.874 32.500 -0.207 0.000 1.214 76 K HN 0.262 nan 8.250 nan 0.000 0.449 77 K N 1.125 121.501 120.400 -0.039 0.000 2.238 77 K HA 0.434 4.754 4.320 -0.000 0.000 0.239 77 K C -2.514 174.064 176.600 -0.036 0.000 0.987 77 K CA -2.060 54.210 56.287 -0.029 0.000 0.857 77 K CB 1.492 33.986 32.500 -0.010 0.000 1.154 77 K HN 0.367 nan 8.250 nan 0.000 0.439 78 P HA 0.115 nan 4.420 nan 0.000 0.282 78 P C -0.456 176.833 177.300 -0.020 0.000 1.274 78 P CA -0.391 62.693 63.100 -0.028 0.000 0.770 78 P CB 0.416 32.103 31.700 -0.022 0.000 0.867 79 L N 3.481 124.692 121.223 -0.021 0.000 2.685 79 L HA -0.221 4.119 4.340 -0.000 0.000 0.305 79 L C 0.792 177.657 176.870 -0.009 0.000 1.258 79 L CA 0.826 55.658 54.840 -0.013 0.000 0.876 79 L CB -0.102 41.949 42.059 -0.013 0.000 1.124 79 L HN 0.681 nan 8.230 nan 0.000 0.507 80 E N 0.342 120.539 120.200 -0.005 0.000 3.496 80 E HA -0.237 4.113 4.350 -0.000 0.000 0.300 80 E C -0.330 176.268 176.600 -0.003 0.000 0.877 80 E CA 0.637 57.035 56.400 -0.003 0.000 1.050 80 E CB -0.988 28.710 29.700 -0.004 0.000 1.532 80 E HN 0.424 nan 8.360 nan 0.000 0.447 81 V N 1.006 120.918 119.914 -0.004 0.000 2.686 81 V HA 0.271 4.391 4.120 -0.000 0.000 0.295 81 V C 0.796 176.890 176.094 -0.000 0.000 1.057 81 V CA -0.408 61.891 62.300 -0.003 0.000 1.012 81 V CB 1.069 32.889 31.823 -0.005 0.000 1.006 81 V HN 0.106 nan 8.190 nan 0.000 0.477 82 R N 4.949 125.449 120.500 0.000 0.000 2.726 82 R HA 0.310 4.650 4.340 -0.000 0.000 0.272 82 R C 0.152 176.454 176.300 0.003 0.000 1.097 82 R CA -0.721 55.380 56.100 0.002 0.000 1.198 82 R CB 0.126 30.427 30.300 0.001 0.000 1.114 82 R HN 0.623 nan 8.270 nan 0.000 0.550 83 M N 0.370 119.973 119.600 0.004 0.000 2.131 83 M HA 0.018 4.498 4.480 -0.000 0.000 0.283 83 M C 1.667 177.969 176.300 0.004 0.000 1.225 83 M CA 0.909 56.212 55.300 0.005 0.000 1.153 83 M CB -0.773 31.831 32.600 0.006 0.000 1.380 83 M HN 0.906 nan 8.290 nan 0.000 0.458 84 G N 1.077 109.880 108.800 0.006 0.000 2.698 84 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.346 84 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.346 84 G C -0.013 174.889 174.900 0.003 0.000 1.287 84 G CA 0.838 45.941 45.100 0.005 0.000 0.990 84 G HN 0.771 nan 8.290 nan 0.000 0.545 85 K N 0.972 121.373 120.400 0.002 0.000 3.730 85 K HA -0.121 4.199 4.320 -0.000 0.000 0.276 85 K C 1.211 177.811 176.600 0.001 0.000 0.904 85 K CA 2.118 58.406 56.287 0.001 0.000 0.741 85 K CB -1.857 30.643 32.500 0.001 0.000 1.542 85 K HN 2.655 nan 8.250 nan 0.000 0.446 86 G N -0.108 108.693 108.800 0.002 0.000 2.785 86 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 86 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 86 G C -0.853 174.048 174.900 0.003 0.000 1.251 86 G CA 0.187 45.288 45.100 0.002 0.000 1.129 86 G HN 0.438 nan 8.290 nan 0.000 0.573 87 K N -0.095 120.307 120.400 0.002 0.000 2.361 87 K HA 0.488 4.808 4.320 -0.000 0.000 0.348 87 K C 0.344 176.943 176.600 -0.002 0.000 1.382 87 K CA 0.438 56.727 56.287 0.003 0.000 1.184 87 K CB -0.103 32.400 32.500 0.005 0.000 1.420 87 K HN 2.089 nan 8.250 nan 0.000 0.460 88 G N 3.344 112.142 108.800 -0.004 0.000 2.863 88 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.225 88 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.225 88 G C 0.059 174.943 174.900 -0.026 0.000 1.152 88 G CA 0.187 45.278 45.100 -0.016 0.000 0.857 88 G HN 0.721 nan 8.290 nan 0.000 0.527 89 N N -0.660 118.016 118.700 -0.041 0.000 2.290 89 N HA 0.366 5.106 4.740 -0.000 0.000 0.269 89 N C 0.689 176.151 175.510 -0.080 0.000 1.295 89 N CA -0.596 52.425 53.050 -0.049 0.000 0.932 89 N CB 0.076 38.534 38.487 -0.049 0.000 1.128 89 N HN 0.392 nan 8.380 nan 0.000 0.532 90 V N -0.412 119.444 119.914 -0.096 0.000 3.336 90 V HA 0.231 4.351 4.120 -0.000 0.000 0.304 90 V C 0.743 176.714 176.094 -0.205 0.000 1.073 90 V CA -0.089 62.112 62.300 -0.164 0.000 1.074 90 V CB 1.061 32.785 31.823 -0.163 0.000 1.161 90 V HN 0.616 nan 8.190 nan 0.000 0.460 91 E N 0.481 120.500 120.200 -0.301 0.000 3.245 91 E HA 0.343 4.693 4.350 -0.000 0.000 0.225 91 E C 0.529 176.986 176.600 -0.238 0.000 1.199 91 E CA 0.607 56.816 56.400 -0.318 0.000 1.004 91 E CB -0.043 29.295 29.700 -0.604 0.000 3.119 91 E HN 0.736 nan 8.360 nan 0.000 0.560 92 G N -0.691 107.954 108.800 -0.257 0.000 3.135 92 G HA2 0.581 4.541 3.960 -0.000 0.000 0.159 92 G HA3 0.581 4.541 3.960 -0.000 0.000 0.159 92 G C -1.212 173.577 174.900 -0.186 0.000 1.244 92 G CA -0.164 44.917 45.100 -0.032 0.000 0.965 92 G HN 0.078 nan 8.290 nan 0.000 0.599 93 Y N -2.271 118.013 120.300 -0.026 0.000 2.655 93 Y HA 0.588 5.138 4.550 -0.000 0.000 0.336 93 Y C 0.114 175.911 175.900 -0.171 0.000 1.154 93 Y CA -0.751 57.279 58.100 -0.117 0.000 1.055 93 Y CB 2.185 40.554 38.460 -0.151 0.000 1.295 93 Y HN 0.546 nan 8.280 nan 0.000 0.465 94 V N -1.614 118.238 119.914 -0.103 0.000 3.112 94 V HA 1.054 5.173 4.120 -0.000 0.000 0.310 94 V C -1.121 174.937 176.094 -0.059 0.000 1.364 94 V CA -1.296 60.908 62.300 -0.159 0.000 1.058 94 V CB 1.375 32.884 31.823 -0.522 0.000 1.079 94 V HN 1.052 nan 8.190 nan 0.000 0.463 95 A N -0.447 122.402 122.820 0.047 0.000 2.413 95 A HA 0.782 5.102 4.320 -0.000 0.000 0.307 95 A C -0.311 177.378 177.584 0.175 0.000 1.087 95 A CA -0.564 51.531 52.037 0.095 0.000 0.750 95 A CB 1.941 20.989 19.000 0.080 0.000 1.296 95 A HN 1.499 nan 8.150 nan 0.000 0.423 96 V N 2.369 122.364 119.914 0.136 0.000 2.506 96 V HA -0.010 4.110 4.120 -0.000 0.000 0.313 96 V C 0.477 176.614 176.094 0.072 0.000 1.716 96 V CA 0.497 62.867 62.300 0.117 0.000 1.690 96 V CB -1.283 30.592 31.823 0.087 0.000 1.389 96 V HN 0.621 nan 8.190 nan 0.000 0.483 97 V N 0.321 120.282 119.914 0.079 0.000 2.302 97 V HA 0.261 4.381 4.120 -0.000 0.000 0.244 97 V C 0.492 176.586 176.094 -0.000 0.000 1.160 97 V CA -0.413 61.906 62.300 0.032 0.000 1.127 97 V CB -0.706 31.138 31.823 0.035 0.000 1.253 97 V HN 0.509 nan 8.190 nan 0.000 0.496 98 K N 5.264 125.657 120.400 -0.012 0.000 2.292 98 K HA 0.392 4.712 4.320 -0.000 0.000 0.270 98 K C -2.592 173.990 176.600 -0.030 0.000 1.062 98 K CA -1.903 54.368 56.287 -0.027 0.000 0.916 98 K CB 1.453 33.937 32.500 -0.027 0.000 1.166 98 K HN 0.357 nan 8.250 nan 0.000 0.458 99 P HA -0.215 nan 4.420 nan 0.000 0.258 99 P C 0.529 177.810 177.300 -0.030 0.000 1.136 99 P CA 1.417 64.498 63.100 -0.031 0.000 0.761 99 P CB 0.288 31.970 31.700 -0.030 0.000 0.724 100 G N 1.634 110.417 108.800 -0.028 0.000 2.227 100 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.168 100 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.168 100 G C 0.070 174.949 174.900 -0.035 0.000 1.006 100 G CA -0.539 44.542 45.100 -0.031 0.000 0.684 100 G HN 0.669 nan 8.290 nan 0.000 0.489 101 R N 1.291 121.770 120.500 -0.036 0.000 2.265 101 R HA 0.629 4.969 4.340 -0.000 0.000 0.319 101 R C 0.244 176.520 176.300 -0.041 0.000 1.006 101 R CA -0.392 55.684 56.100 -0.041 0.000 0.880 101 R CB 1.036 31.313 30.300 -0.039 0.000 1.077 101 R HN 0.153 nan 8.270 nan 0.000 0.454 102 V N 7.110 127.013 119.914 -0.018 0.000 2.583 102 V HA 0.125 4.245 4.120 -0.000 0.000 0.287 102 V C 1.122 177.167 176.094 -0.081 0.000 1.051 102 V CA 0.076 62.372 62.300 -0.005 0.000 1.010 102 V CB 1.258 33.134 31.823 0.088 0.000 0.988 102 V HN 0.886 nan 8.190 nan 0.000 0.478 103 M N 3.347 122.812 119.600 -0.225 0.000 2.755 103 M HA 0.363 4.843 4.480 -0.000 0.000 0.247 103 M C -0.217 175.876 176.300 -0.346 0.000 1.275 103 M CA 1.205 56.223 55.300 -0.470 0.000 1.252 103 M CB 0.303 32.292 32.600 -1.018 0.000 1.215 103 M HN 0.484 nan 8.290 nan 0.000 0.527 104 F N 1.034 121.039 119.950 0.091 0.000 2.556 104 F HA 0.513 5.040 4.527 -0.000 0.000 0.327 104 F C -0.429 175.440 175.800 0.114 0.000 1.059 104 F CA -1.101 56.955 58.000 0.093 0.000 0.953 104 F CB 1.302 40.335 39.000 0.056 0.000 1.227 104 F HN 0.086 nan 8.300 nan 0.000 0.478 105 E N 0.109 120.502 120.200 0.322 0.000 2.367 105 E HA 0.494 4.844 4.350 -0.000 0.000 0.292 105 E C -1.670 174.996 176.600 0.111 0.000 0.900 105 E CA -0.980 55.576 56.400 0.260 0.000 0.807 105 E CB 1.533 31.428 29.700 0.325 0.000 1.337 105 E HN 0.543 nan 8.360 nan 0.000 0.394 106 V N 0.491 120.474 119.914 0.115 0.000 2.863 106 V HA 0.987 5.107 4.120 -0.000 0.000 0.307 106 V C -0.028 176.138 176.094 0.120 0.000 1.061 106 V CA -0.032 62.285 62.300 0.027 0.000 1.024 106 V CB 1.216 33.149 31.823 0.184 0.000 1.049 106 V HN 0.952 nan 8.190 nan 0.000 0.471 107 A N 1.413 124.256 122.820 0.038 0.000 2.566 107 A HA 0.815 5.135 4.320 -0.000 0.000 0.297 107 A C 0.377 177.993 177.584 0.054 0.000 1.059 107 A CA -0.052 52.060 52.037 0.125 0.000 0.691 107 A CB 1.093 20.210 19.000 0.195 0.000 1.282 107 A HN 2.655 nan 8.150 nan 0.000 0.401 108 G N -0.180 108.669 108.800 0.081 0.000 2.148 108 G HA2 0.099 4.059 3.960 -0.000 0.000 0.203 108 G HA3 0.099 4.059 3.960 -0.000 0.000 0.203 108 G C -0.041 174.866 174.900 0.011 0.000 0.993 108 G CA 0.206 45.324 45.100 0.031 0.000 0.661 108 G HN 1.650 nan 8.290 nan 0.000 0.518 109 V N -0.297 119.648 119.914 0.052 0.000 3.126 109 V HA 0.826 4.946 4.120 -0.000 0.000 0.314 109 V C 0.849 176.960 176.094 0.029 0.000 1.138 109 V CA -0.156 62.174 62.300 0.051 0.000 1.034 109 V CB 1.760 33.667 31.823 0.139 0.000 1.075 109 V HN 0.457 nan 8.190 nan 0.000 0.442 110 T N -0.212 114.347 114.554 0.007 0.000 2.901 110 T HA 0.094 4.444 4.350 -0.000 0.000 0.301 110 T C 1.072 175.654 174.700 -0.197 0.000 1.012 110 T CA 0.385 62.461 62.100 -0.040 0.000 1.135 110 T CB 0.656 69.518 68.868 -0.011 0.000 0.936 110 T HN 0.918 nan 8.240 nan 0.000 0.539 111 E N 2.704 122.753 120.200 -0.253 0.000 2.130 111 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 111 E C 1.709 178.119 176.600 -0.318 0.000 0.998 111 E CA 1.825 57.907 56.400 -0.530 0.000 0.806 111 E CB -0.069 29.570 29.700 -0.103 0.000 0.738 111 E HN 0.915 nan 8.360 nan 0.000 0.459 112 E N 0.259 120.370 120.200 -0.148 0.000 2.035 112 E HA -0.330 4.020 4.350 -0.000 0.000 0.204 112 E C 2.178 178.702 176.600 -0.126 0.000 1.025 112 E CA 2.031 58.375 56.400 -0.093 0.000 0.835 112 E CB -0.111 29.566 29.700 -0.039 0.000 0.764 112 E HN 0.397 nan 8.360 nan 0.000 0.457 113 Q N -0.052 119.681 119.800 -0.113 0.000 1.993 113 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 113 Q C 2.329 178.151 176.000 -0.296 0.000 0.984 113 Q CA 1.390 57.105 55.803 -0.146 0.000 0.837 113 Q CB -0.305 28.435 28.738 0.003 0.000 0.902 113 Q HN 0.427 nan 8.270 nan 0.000 0.423 114 A N 1.199 123.850 122.820 -0.283 0.000 1.896 114 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 114 A C 2.031 179.446 177.584 -0.281 0.000 1.206 114 A CA 1.831 53.681 52.037 -0.313 0.000 0.647 114 A CB -0.644 18.095 19.000 -0.434 0.000 0.828 114 A HN 0.322 nan 8.150 nan 0.000 0.455 115 M N -1.068 118.370 119.600 -0.269 0.000 2.530 115 M HA -0.107 4.373 4.480 -0.000 0.000 0.261 115 M C 1.724 177.938 176.300 -0.143 0.000 1.067 115 M CA 1.693 56.906 55.300 -0.146 0.000 1.071 115 M CB -0.909 31.629 32.600 -0.103 0.000 1.405 115 M HN 0.673 nan 8.290 nan 0.000 0.478 116 E N 0.100 120.161 120.200 -0.232 0.000 2.175 116 E HA 0.214 4.564 4.350 -0.000 0.000 0.193 116 E C 1.873 178.233 176.600 -0.400 0.000 0.962 116 E CA 1.325 57.566 56.400 -0.265 0.000 0.981 116 E CB -0.649 28.876 29.700 -0.292 0.000 1.093 116 E HN 0.142 nan 8.360 nan 0.000 0.483 117 A N 1.835 124.233 122.820 -0.703 0.000 1.944 117 A HA -0.282 4.038 4.320 -0.000 0.000 0.222 117 A C 2.404 179.724 177.584 -0.440 0.000 1.237 117 A CA 2.267 53.807 52.037 -0.829 0.000 0.668 117 A CB -1.270 17.038 19.000 -1.153 0.000 0.830 117 A HN 0.373 nan 8.150 nan 0.000 0.471 118 L N -2.054 119.000 121.223 -0.280 0.000 1.961 118 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 118 L C 2.714 179.553 176.870 -0.052 0.000 1.072 118 L CA 1.833 56.612 54.840 -0.101 0.000 0.749 118 L CB -0.636 41.416 42.059 -0.011 0.000 0.889 118 L HN 0.445 nan 8.230 nan 0.000 0.432 119 R N 0.034 120.504 120.500 -0.050 0.000 2.234 119 R HA -0.283 4.057 4.340 -0.000 0.000 0.262 119 R C 2.123 178.490 176.300 0.112 0.000 1.150 119 R CA 2.077 58.186 56.100 0.014 0.000 0.981 119 R CB -0.325 29.983 30.300 0.014 0.000 0.899 119 R HN 0.321 nan 8.270 nan 0.000 0.458 120 I N -0.044 120.571 120.570 0.076 0.000 2.142 120 I HA -0.214 3.956 4.170 -0.000 0.000 0.240 120 I C 2.582 178.791 176.117 0.152 0.000 1.078 120 I CA 1.538 62.934 61.300 0.159 0.000 1.343 120 I CB -1.839 36.166 38.000 0.009 0.000 1.046 120 I HN 0.219 nan 8.210 nan 0.000 0.405 121 A N 1.332 124.181 122.820 0.049 0.000 2.009 121 A HA -0.208 4.112 4.320 -0.000 0.000 0.222 121 A C 2.459 180.129 177.584 0.143 0.000 1.175 121 A CA 2.135 54.218 52.037 0.077 0.000 0.651 121 A CB -1.488 17.557 19.000 0.075 0.000 0.815 121 A HN 0.507 nan 8.150 nan 0.000 0.459 122 G N -2.186 106.661 108.800 0.077 0.000 2.471 122 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.219 122 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.219 122 G C 1.374 176.189 174.900 -0.143 0.000 1.125 122 G CA 1.001 46.072 45.100 -0.047 0.000 0.775 122 G HN 0.780 nan 8.290 nan 0.000 0.548 123 H N -0.000 119.095 119.070 0.042 0.000 2.520 123 H HA 0.126 4.682 4.556 -0.000 0.000 0.279 123 H C 1.943 177.295 175.328 0.040 0.000 0.990 123 H CA 0.568 56.636 56.048 0.033 0.000 1.288 123 H CB 0.360 30.134 29.762 0.018 0.000 1.446 123 H HN 0.183 nan 8.280 nan 0.000 0.538 124 K N 0.932 121.428 120.400 0.161 0.000 2.365 124 K HA 0.069 4.389 4.320 -0.000 0.000 0.199 124 K C 1.167 177.834 176.600 0.111 0.000 1.045 124 K CA 0.236 56.592 56.287 0.114 0.000 0.962 124 K CB 0.224 32.775 32.500 0.085 0.000 0.759 124 K HN 0.221 nan 8.250 nan 0.000 0.469 125 L N 1.514 122.804 121.223 0.111 0.000 2.472 125 L HA 0.155 4.495 4.340 -0.000 0.000 0.256 125 L C -1.246 175.669 176.870 0.075 0.000 1.111 125 L CA -1.232 53.670 54.840 0.103 0.000 0.800 125 L CB 0.220 42.339 42.059 0.100 0.000 1.286 125 L HN -0.118 nan 8.230 nan 0.000 0.479 126 P HA 0.171 nan 4.420 nan 0.000 0.275 126 P C -0.067 177.255 177.300 0.037 0.000 1.310 126 P CA 0.332 63.467 63.100 0.058 0.000 0.904 126 P CB 0.633 32.375 31.700 0.071 0.000 1.381 127 I N -4.055 116.530 120.570 0.026 0.000 3.617 127 I HA 0.587 4.757 4.170 -0.000 0.000 0.283 127 I C -0.455 175.654 176.117 -0.013 0.000 1.160 127 I CA -1.575 59.729 61.300 0.006 0.000 1.084 127 I CB 1.312 39.313 38.000 0.003 0.000 1.365 127 I HN -0.454 nan 8.210 nan 0.000 0.494 128 K N 0.612 121.000 120.400 -0.020 0.000 2.095 128 K HA 0.546 4.866 4.320 -0.000 0.000 0.252 128 K C -0.518 176.064 176.600 -0.029 0.000 0.977 128 K CA -0.242 56.025 56.287 -0.032 0.000 0.900 128 K CB 1.949 34.435 32.500 -0.024 0.000 1.060 128 K HN 0.927 nan 8.250 nan 0.000 0.449 129 T N -1.391 113.142 114.554 -0.036 0.000 2.604 129 T HA 0.598 4.948 4.350 -0.000 0.000 0.267 129 T C -0.990 173.705 174.700 -0.008 0.000 0.923 129 T CA -0.856 61.231 62.100 -0.021 0.000 1.077 129 T CB 1.866 70.724 68.868 -0.017 0.000 1.392 129 T HN 0.500 nan 8.240 nan 0.000 0.531 130 K N -0.362 120.043 120.400 0.009 0.000 2.622 130 K HA 0.479 4.799 4.320 -0.000 0.000 0.263 130 K C -2.238 174.391 176.600 0.048 0.000 0.947 130 K CA -0.648 55.654 56.287 0.026 0.000 0.885 130 K CB 1.433 33.950 32.500 0.028 0.000 1.362 130 K HN 0.645 nan 8.250 nan 0.000 0.413 131 I N 4.047 124.653 120.570 0.060 0.000 2.404 131 I HA 0.449 4.619 4.170 -0.000 0.000 0.293 131 I C -0.045 176.130 176.117 0.097 0.000 0.992 131 I CA -0.642 60.708 61.300 0.084 0.000 1.149 131 I CB 1.679 39.728 38.000 0.082 0.000 1.315 131 I HN 0.341 nan 8.210 nan 0.000 0.446 132 V N 3.585 123.557 119.914 0.097 0.000 3.139 132 V HA 0.647 4.767 4.120 -0.000 0.000 0.310 132 V C 0.134 176.182 176.094 -0.077 0.000 1.260 132 V CA -0.884 61.456 62.300 0.067 0.000 1.064 132 V CB 1.790 33.717 31.823 0.173 0.000 1.160 132 V HN 0.687 nan 8.190 nan 0.000 0.470 133 R N -0.944 119.425 120.500 -0.219 0.000 2.495 133 R HA 0.598 4.938 4.340 -0.000 0.000 0.109 133 R C 0.837 176.675 176.300 -0.770 0.000 1.362 133 R CA -0.488 55.364 56.100 -0.415 0.000 1.165 133 R CB 0.657 30.823 30.300 -0.224 0.000 1.003 133 R HN 0.650 nan 8.270 nan 0.000 0.412 134 R N -0.067 120.144 120.500 -0.481 0.000 2.555 134 R HA 0.163 4.503 4.340 -0.000 0.000 0.312 134 R C 0.582 176.989 176.300 0.177 0.000 0.938 134 R CA -0.012 55.886 56.100 -0.338 0.000 1.112 134 R CB 0.560 30.742 30.300 -0.197 0.000 1.535 134 R HN 0.505 nan 8.270 nan 0.000 0.525 135 D N 2.380 122.884 120.400 0.174 0.000 2.984 135 D HA -0.326 4.314 4.640 -0.000 0.000 0.266 135 D C 1.478 177.887 176.300 0.182 0.000 1.083 135 D CA 2.511 56.618 54.000 0.178 0.000 0.985 135 D CB -0.211 40.696 40.800 0.179 0.000 1.137 135 D HN 0.342 nan 8.370 nan 0.000 0.495 136 A N -0.376 122.565 122.820 0.202 0.000 2.195 136 A HA 0.029 4.349 4.320 -0.000 0.000 0.210 136 A C 1.486 179.094 177.584 0.039 0.000 1.165 136 A CA -0.097 51.969 52.037 0.047 0.000 0.806 136 A CB -0.646 18.322 19.000 -0.053 0.000 0.847 136 A HN 0.338 nan 8.150 nan 0.000 0.482 137 Y N 1.711 122.022 120.300 0.018 0.000 2.749 137 Y HA -0.062 4.488 4.550 -0.000 0.000 0.321 137 Y C -0.280 175.584 175.900 -0.060 0.000 1.195 137 Y CA -0.093 58.027 58.100 0.034 0.000 1.338 137 Y CB -0.286 38.211 38.460 0.061 0.000 1.017 137 Y HN 0.295 nan 8.280 nan 0.000 0.517 138 D N 1.349 121.786 120.400 0.063 0.000 2.317 138 D HA 0.140 4.780 4.640 -0.000 0.000 0.234 138 D C -0.162 176.086 176.300 -0.086 0.000 1.112 138 D CA -0.151 53.833 54.000 -0.027 0.000 0.840 138 D CB 1.375 42.169 40.800 -0.010 0.000 1.078 138 D HN 0.180 nan 8.370 nan 0.000 0.486 139 E N 1.288 121.391 120.200 -0.161 0.000 2.683 139 E HA 0.476 4.826 4.350 -0.000 0.000 0.224 139 E C -0.046 176.469 176.600 -0.141 0.000 1.046 139 E CA -0.635 55.661 56.400 -0.173 0.000 0.811 139 E CB 1.480 31.002 29.700 -0.296 0.000 1.296 139 E HN 0.473 nan 8.360 nan 0.000 0.421 140 A N 1.378 124.142 122.820 -0.094 0.000 2.039 140 A HA 0.570 4.889 4.320 -0.000 0.000 0.205 140 A C 0.043 177.594 177.584 -0.055 0.000 2.297 140 A CA 0.350 52.342 52.037 -0.075 0.000 1.472 140 A CB 0.749 19.711 19.000 -0.064 0.000 1.030 140 A HN 0.282 nan 8.150 nan 0.000 0.511 141 Q N 0.000 119.774 119.800 -0.043 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.783 55.803 -0.033 0.000 1.022 141 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481