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 3kgz_1_B DATA FIRST_RESID 18 DATA SEQUENCE SLRAQTAPGR WDGVAVMPYK QTAEAPFQDV SRQLLFADPN LACEWRYFEV DATA SEQUENCE DEGGYSTLER HAHVHAVMIH RGHGQCLVGE TISDVAQGDL VFIPPMTWHQ DATA SEQUENCE FRANRGDCLG FLCVVNAARD RPQLPTADDL AELRKDERIA DFIRT 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 18 S HA 0.000 nan 4.470 nan 0.000 0.327 18 S C 0.000 174.595 174.600 -0.008 0.000 1.055 18 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 18 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 19 L N 1.697 122.907 121.223 -0.021 0.000 2.349 19 L HA 0.762 5.101 4.340 -0.002 0.000 0.278 19 L C -0.720 176.125 176.870 -0.042 0.000 0.996 19 L CA -0.345 54.483 54.840 -0.021 0.000 0.825 19 L CB 1.527 43.583 42.059 -0.004 0.000 1.243 19 L HN 0.861 nan 8.230 nan 0.000 0.412 20 R N 4.633 125.094 120.500 -0.065 0.000 2.358 20 R HA 0.724 5.063 4.340 -0.002 0.000 0.309 20 R C -0.471 175.850 176.300 0.035 0.000 1.026 20 R CA -0.571 55.496 56.100 -0.055 0.000 0.909 20 R CB 1.568 31.775 30.300 -0.155 0.000 1.153 20 R HN 0.822 nan 8.270 nan 0.000 0.515 21 A N 2.707 125.557 122.820 0.050 0.000 2.425 21 A HA 0.069 4.388 4.320 -0.002 0.000 0.249 21 A C 0.066 177.716 177.584 0.111 0.000 1.084 21 A CA -0.224 51.858 52.037 0.074 0.000 0.781 21 A CB 0.456 19.469 19.000 0.023 0.000 1.019 21 A HN 0.719 nan 8.150 nan 0.000 0.490 22 Q N 0.527 120.376 119.800 0.082 0.000 2.337 22 Q HA 0.236 4.575 4.340 -0.002 0.000 0.270 22 Q C 1.084 176.978 176.000 -0.178 0.000 1.002 22 Q CA 0.865 56.545 55.803 -0.204 0.000 0.888 22 Q CB 0.559 29.125 28.738 -0.286 0.000 1.222 22 Q HN 0.861 nan 8.270 nan 0.000 0.400 23 T N 0.049 114.457 114.554 -0.244 0.000 2.969 23 T HA 0.601 4.950 4.350 -0.002 0.000 0.250 23 T C 0.139 174.733 174.700 -0.176 0.000 1.021 23 T CA 0.197 62.202 62.100 -0.158 0.000 1.003 23 T CB 0.646 69.445 68.868 -0.114 0.000 1.040 23 T HN 0.557 nan 8.240 nan 0.000 0.492 24 A N 1.128 123.791 122.820 -0.262 0.000 2.586 24 A HA 0.727 5.046 4.320 -0.002 0.000 0.290 24 A C -3.271 174.121 177.584 -0.319 0.000 1.086 24 A CA -1.717 50.185 52.037 -0.224 0.000 0.665 24 A CB 0.409 19.307 19.000 -0.170 0.000 1.279 24 A HN 0.011 nan 8.150 nan 0.000 0.423 25 P HA 0.298 nan 4.420 nan 0.000 0.263 25 P C 0.943 178.038 177.300 -0.342 0.000 1.195 25 P CA 2.334 65.272 63.100 -0.270 0.000 0.762 25 P CB 0.465 32.067 31.700 -0.162 0.000 0.799 26 G N 2.341 110.809 108.800 -0.554 0.000 2.203 26 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.263 26 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.263 26 G C -0.012 174.348 174.900 -0.900 0.000 1.012 26 G CA -0.230 44.359 45.100 -0.850 0.000 0.749 26 G HN 0.538 nan 8.290 nan 0.000 0.512 27 R N -0.962 118.894 120.500 -1.074 0.000 2.621 27 R HA 0.596 4.935 4.340 -0.002 0.000 0.284 27 R C -0.785 175.069 176.300 -0.743 0.000 0.998 27 R CA -0.607 55.120 56.100 -0.622 0.000 0.895 27 R CB 1.416 31.539 30.300 -0.295 0.000 1.195 27 R HN 0.315 nan 8.270 nan 0.000 0.450 28 W N 0.914 122.124 121.300 -0.150 0.000 3.032 28 W HA 0.241 4.900 4.660 -0.002 0.000 0.335 28 W C -0.469 175.972 176.519 -0.131 0.000 1.154 28 W CA -0.712 56.540 57.345 -0.154 0.000 1.204 28 W CB 1.762 31.092 29.460 -0.217 0.000 1.416 28 W HN 0.348 nan 8.180 nan 0.000 0.521 29 D N 0.490 120.950 120.400 0.100 0.000 2.487 29 D HA 0.245 4.884 4.640 -0.002 0.000 0.243 29 D C 1.248 177.550 176.300 0.003 0.000 1.154 29 D CA 1.937 55.954 54.000 0.029 0.000 0.876 29 D CB 0.745 41.550 40.800 0.008 0.000 1.161 29 D HN 0.708 nan 8.370 nan 0.000 0.478 30 G N 1.543 110.331 108.800 -0.020 0.000 2.148 30 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.254 30 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.254 30 G C 0.137 174.990 174.900 -0.078 0.000 0.981 30 G CA 0.228 45.296 45.100 -0.054 0.000 0.670 30 G HN 0.493 nan 8.290 nan 0.000 0.528 31 V N 0.614 120.500 119.914 -0.046 0.000 2.409 31 V HA 0.800 4.919 4.120 -0.002 0.000 0.291 31 V C 0.553 176.636 176.094 -0.018 0.000 1.020 31 V CA -0.444 61.815 62.300 -0.067 0.000 0.848 31 V CB 1.535 33.312 31.823 -0.077 0.000 0.990 31 V HN 1.074 nan 8.190 nan 0.000 0.430 32 A N 4.758 127.550 122.820 -0.047 0.000 2.309 32 A HA 0.746 5.065 4.320 -0.002 0.000 0.298 32 A C -0.272 177.295 177.584 -0.028 0.000 1.165 32 A CA -0.438 51.579 52.037 -0.034 0.000 0.821 32 A CB 0.926 19.897 19.000 -0.049 0.000 1.102 32 A HN 0.700 nan 8.150 nan 0.000 0.500 33 V N 3.973 123.881 119.914 -0.010 0.000 2.461 33 V HA 0.263 4.382 4.120 -0.002 0.000 0.275 33 V C -0.076 175.989 176.094 -0.048 0.000 1.047 33 V CA -0.045 62.251 62.300 -0.007 0.000 0.955 33 V CB 0.839 32.674 31.823 0.020 0.000 0.988 33 V HN 0.820 nan 8.190 nan 0.000 0.471 34 M N 7.152 126.696 119.600 -0.093 0.000 2.023 34 M HA 0.430 4.909 4.480 -0.002 0.000 0.325 34 M C -2.758 173.426 176.300 -0.195 0.000 0.963 34 M CA -2.917 52.295 55.300 -0.147 0.000 0.928 34 M CB 1.030 33.512 32.600 -0.197 0.000 1.429 34 M HN 0.284 nan 8.290 nan 0.000 0.404 35 P HA 0.189 nan 4.420 nan 0.000 0.275 35 P C -0.961 176.275 177.300 -0.107 0.000 1.228 35 P CA -0.056 63.006 63.100 -0.064 0.000 0.786 35 P CB 0.367 32.073 31.700 0.010 0.000 0.927 36 Y N 1.010 121.295 120.300 -0.026 0.000 2.359 36 Y HA 0.189 4.739 4.550 -0.001 0.000 0.330 36 Y C 1.283 177.262 175.900 0.131 0.000 1.143 36 Y CA 0.126 58.197 58.100 -0.048 0.000 1.318 36 Y CB 0.595 38.813 38.460 -0.404 0.000 1.234 36 Y HN 0.193 nan 8.280 nan 0.000 0.522 37 K N 2.693 123.288 120.400 0.325 0.000 2.383 37 K HA 0.061 4.380 4.320 -0.002 0.000 0.286 37 K C -0.765 176.032 176.600 0.328 0.000 1.051 37 K CA -0.233 56.206 56.287 0.254 0.000 0.974 37 K CB 0.464 33.069 32.500 0.175 0.000 0.968 37 K HN 0.488 nan 8.250 nan 0.000 0.475 38 Q N 3.047 122.969 119.800 0.202 0.000 2.421 38 Q HA 0.179 4.518 4.340 -0.002 0.000 0.242 38 Q C -0.962 175.037 176.000 -0.003 0.000 1.024 38 Q CA -0.215 55.645 55.803 0.096 0.000 0.891 38 Q CB 0.482 29.268 28.738 0.080 0.000 1.222 38 Q HN 0.716 nan 8.270 nan 0.000 0.483 39 T N -0.302 114.209 114.554 -0.072 0.000 2.929 39 T HA 0.662 5.011 4.350 -0.002 0.000 0.284 39 T C 1.135 175.768 174.700 -0.111 0.000 1.014 39 T CA -0.239 61.822 62.100 -0.065 0.000 1.051 39 T CB 1.627 70.474 68.868 -0.036 0.000 1.028 39 T HN 0.486 nan 8.240 nan 0.000 0.485 40 A N 1.483 124.262 122.820 -0.068 0.000 1.958 40 A HA 0.011 4.330 4.320 -0.002 0.000 0.221 40 A C 2.426 179.961 177.584 -0.081 0.000 1.178 40 A CA 2.318 54.316 52.037 -0.065 0.000 0.642 40 A CB -1.678 17.299 19.000 -0.038 0.000 0.816 40 A HN 1.234 nan 8.150 nan 0.000 0.453 41 E N -0.545 119.606 120.200 -0.082 0.000 2.511 41 E HA 0.502 4.851 4.350 -0.002 0.000 0.196 41 E C 0.879 177.396 176.600 -0.139 0.000 1.066 41 E CA 0.612 56.963 56.400 -0.082 0.000 0.871 41 E CB -1.011 28.658 29.700 -0.051 0.000 0.863 41 E HN 1.102 nan 8.360 nan 0.000 0.520 42 A N 1.894 124.562 122.820 -0.254 0.000 2.511 42 A HA 0.413 4.732 4.320 -0.002 0.000 0.242 42 A C -1.148 176.184 177.584 -0.420 0.000 1.069 42 A CA -0.424 51.310 52.037 -0.505 0.000 0.763 42 A CB 0.397 18.782 19.000 -1.025 0.000 1.001 42 A HN 0.201 nan 8.150 nan 0.000 0.498 43 P HA 0.132 nan 4.420 nan 0.000 0.253 43 P C -0.470 176.896 177.300 0.110 0.000 1.260 43 P CA 0.488 63.574 63.100 -0.024 0.000 0.800 43 P CB -0.466 31.277 31.700 0.071 0.000 1.162 44 F N -2.061 117.867 119.950 -0.036 0.000 2.650 44 F HA 0.774 5.300 4.527 -0.001 0.000 0.320 44 F C -0.774 174.717 175.800 -0.516 0.000 1.091 44 F CA -1.631 56.218 58.000 -0.251 0.000 0.962 44 F CB 1.337 40.214 39.000 -0.204 0.000 1.363 44 F HN -0.331 nan 8.300 nan 0.000 0.482 45 Q N 1.156 120.623 119.800 -0.555 0.000 2.269 45 Q HA 0.302 4.641 4.340 -0.002 0.000 0.263 45 Q C -1.703 174.215 176.000 -0.137 0.000 0.983 45 Q CA -0.537 54.998 55.803 -0.446 0.000 0.777 45 Q CB 1.302 29.555 28.738 -0.809 0.000 1.273 45 Q HN 0.797 nan 8.270 nan 0.000 0.440 46 D N 1.567 121.993 120.400 0.043 0.000 2.828 46 D HA -0.123 4.516 4.640 -0.002 0.000 0.241 46 D C -1.233 175.113 176.300 0.076 0.000 1.142 46 D CA 0.759 54.797 54.000 0.064 0.000 0.755 46 D CB -1.058 39.754 40.800 0.020 0.000 1.014 46 D HN 0.229 nan 8.370 nan 0.000 0.420 47 V N 0.242 120.229 119.914 0.121 0.000 2.680 47 V HA 0.747 4.866 4.120 -0.002 0.000 0.309 47 V C 0.487 176.699 176.094 0.197 0.000 1.052 47 V CA -0.444 61.919 62.300 0.105 0.000 0.908 47 V CB 2.308 34.125 31.823 -0.010 0.000 1.001 47 V HN 0.404 nan 8.190 nan 0.000 0.431 48 S N 4.077 119.865 115.700 0.148 0.000 2.634 48 S HA 0.911 5.380 4.470 -0.002 0.000 0.296 48 S C -0.800 173.849 174.600 0.082 0.000 1.104 48 S CA -1.059 57.184 58.200 0.073 0.000 0.920 48 S CB 2.479 65.691 63.200 0.020 0.000 1.111 48 S HN 0.934 nan 8.310 nan 0.000 0.493 49 R N 0.409 120.858 120.500 -0.085 0.000 2.744 49 R HA 0.705 5.044 4.340 -0.002 0.000 0.279 49 R C -1.375 174.808 176.300 -0.195 0.000 0.977 49 R CA -0.861 55.132 56.100 -0.178 0.000 0.906 49 R CB 1.381 31.605 30.300 -0.127 0.000 1.197 49 R HN 0.722 nan 8.270 nan 0.000 0.463 50 Q N 1.777 121.428 119.800 -0.247 0.000 2.305 50 Q HA 0.322 4.661 4.340 -0.002 0.000 0.271 50 Q C -1.671 174.172 176.000 -0.262 0.000 1.046 50 Q CA -1.157 54.552 55.803 -0.158 0.000 0.798 50 Q CB 2.818 31.573 28.738 0.028 0.000 1.286 50 Q HN 0.488 nan 8.270 nan 0.000 0.435 51 L N 4.039 125.117 121.223 -0.243 0.000 2.255 51 L HA 0.268 4.607 4.340 -0.002 0.000 0.289 51 L C -0.202 176.442 176.870 -0.377 0.000 1.046 51 L CA 0.419 55.109 54.840 -0.249 0.000 0.816 51 L CB 0.351 42.308 42.059 -0.170 0.000 1.197 51 L HN 0.807 nan 8.230 nan 0.000 0.427 52 L N 4.366 125.304 121.223 -0.475 0.000 2.145 52 L HA 0.232 4.571 4.340 -0.002 0.000 0.201 52 L C -0.238 176.050 176.870 -0.969 0.000 1.075 52 L CA 0.629 54.938 54.840 -0.885 0.000 0.773 52 L CB -0.080 41.305 42.059 -1.124 0.000 0.936 52 L HN 0.385 nan 8.230 nan 0.000 0.451 53 F N -0.423 119.357 119.950 -0.284 0.000 2.574 53 F HA 0.677 5.203 4.527 -0.002 0.000 0.313 53 F C -0.287 175.491 175.800 -0.036 0.000 1.130 53 F CA -0.745 57.169 58.000 -0.144 0.000 0.936 53 F CB 1.819 40.779 39.000 -0.067 0.000 1.219 53 F HN -0.219 nan 8.300 nan 0.000 0.445 54 A N 2.708 125.604 122.820 0.127 0.000 2.488 54 A HA 0.656 4.975 4.320 -0.002 0.000 0.295 54 A C -1.959 175.664 177.584 0.066 0.000 1.045 54 A CA -0.477 51.613 52.037 0.089 0.000 0.703 54 A CB 1.858 20.880 19.000 0.036 0.000 1.271 54 A HN 0.734 nan 8.150 nan 0.000 0.400 55 D N 2.704 123.141 120.400 0.062 0.000 2.717 55 D HA 0.396 5.035 4.640 -0.002 0.000 0.223 55 D C -2.230 174.088 176.300 0.030 0.000 1.240 55 D CA -1.145 52.881 54.000 0.043 0.000 0.801 55 D CB 2.531 43.366 40.800 0.058 0.000 1.556 55 D HN 0.113 nan 8.370 nan 0.000 0.462 56 P HA -0.017 nan 4.420 nan 0.000 0.219 56 P C 0.698 178.006 177.300 0.013 0.000 1.146 56 P CA 0.801 63.909 63.100 0.013 0.000 0.808 56 P CB 0.301 32.006 31.700 0.008 0.000 0.779 57 N N -0.944 117.765 118.700 0.015 0.000 2.398 57 N HA 0.051 4.790 4.740 -0.002 0.000 0.188 57 N C 0.072 175.590 175.510 0.012 0.000 1.122 57 N CA 0.116 53.173 53.050 0.011 0.000 0.866 57 N CB 0.101 38.594 38.487 0.009 0.000 0.970 57 N HN 0.169 nan 8.380 nan 0.000 0.462 58 L N 0.331 121.566 121.223 0.020 0.000 2.313 58 L HA 0.480 4.819 4.340 -0.002 0.000 0.283 58 L C 0.904 177.787 176.870 0.022 0.000 1.013 58 L CA -0.388 54.465 54.840 0.022 0.000 0.816 58 L CB 1.505 43.588 42.059 0.039 0.000 1.236 58 L HN -0.098 nan 8.230 nan 0.000 0.419 59 A N 3.262 126.091 122.820 0.014 0.000 2.167 59 A HA 0.160 4.479 4.320 -0.002 0.000 0.214 59 A C 0.676 178.270 177.584 0.016 0.000 1.151 59 A CA 0.420 52.464 52.037 0.011 0.000 0.735 59 A CB -0.505 18.499 19.000 0.005 0.000 0.802 59 A HN 0.646 nan 8.150 nan 0.000 0.467 60 C N -1.068 118.248 119.300 0.027 0.000 2.719 60 C HA 0.653 5.112 4.460 -0.002 0.000 0.327 60 C C -0.162 174.875 174.990 0.079 0.000 1.238 60 C CA -0.878 58.163 59.018 0.039 0.000 1.727 60 C CB 1.567 29.321 27.740 0.024 0.000 2.256 60 C HN 0.587 nan 8.230 nan 0.000 0.489 61 E N 0.221 120.481 120.200 0.099 0.000 2.227 61 E HA 0.381 4.730 4.350 -0.002 0.000 0.268 61 E C -1.531 175.214 176.600 0.241 0.000 0.907 61 E CA -0.410 56.083 56.400 0.154 0.000 0.786 61 E CB 1.692 31.454 29.700 0.104 0.000 1.191 61 E HN 0.589 nan 8.360 nan 0.000 0.411 62 W N 3.871 125.207 121.300 0.060 0.000 2.475 62 W HA 0.409 5.068 4.660 -0.002 0.000 0.320 62 W C -1.053 175.448 176.519 -0.031 0.000 1.022 62 W CA -0.895 56.488 57.345 0.063 0.000 1.240 62 W CB 0.768 30.317 29.460 0.148 0.000 1.328 62 W HN 0.531 nan 8.180 nan 0.000 0.439 63 R N 3.428 124.111 120.500 0.305 0.000 2.919 63 R HA 0.507 4.846 4.340 -0.002 0.000 0.260 63 R C -1.720 174.523 176.300 -0.096 0.000 1.067 63 R CA -1.093 54.950 56.100 -0.094 0.000 1.003 63 R CB 2.891 32.952 30.300 -0.398 0.000 1.192 63 R HN 0.369 nan 8.270 nan 0.000 0.488 64 Y N 1.207 121.214 120.300 -0.487 0.000 2.338 64 Y HA 0.453 5.003 4.550 -0.001 0.000 0.333 64 Y C -1.718 173.808 175.900 -0.624 0.000 0.968 64 Y CA -1.004 56.876 58.100 -0.368 0.000 1.123 64 Y CB 0.862 39.246 38.460 -0.127 0.000 1.165 64 Y HN 0.375 nan 8.280 nan 0.000 0.452 65 F N 4.078 123.455 119.950 -0.955 0.000 2.443 65 F HA 0.469 4.996 4.527 -0.001 0.000 0.335 65 F C -0.069 174.982 175.800 -1.249 0.000 1.104 65 F CA -0.790 56.612 58.000 -0.997 0.000 1.013 65 F CB 1.813 40.149 39.000 -1.106 0.000 1.136 65 F HN 0.498 nan 8.300 nan 0.000 0.470 66 E N 2.091 121.989 120.200 -0.504 0.000 2.218 66 E HA 0.575 4.924 4.350 -0.002 0.000 0.263 66 E C -1.826 174.724 176.600 -0.084 0.000 0.879 66 E CA -0.610 55.600 56.400 -0.317 0.000 0.762 66 E CB 1.738 31.371 29.700 -0.113 0.000 1.166 66 E HN 0.430 nan 8.360 nan 0.000 0.415 67 V N 4.552 124.460 119.914 -0.010 0.000 2.347 67 V HA 0.175 4.295 4.120 -0.002 0.000 0.280 67 V C -0.165 175.970 176.094 0.068 0.000 1.021 67 V CA -0.889 61.450 62.300 0.065 0.000 0.847 67 V CB 1.274 33.189 31.823 0.153 0.000 0.990 67 V HN 0.755 nan 8.190 nan 0.000 0.444 68 D N 2.868 123.301 120.400 0.054 0.000 2.378 68 D HA 0.039 4.678 4.640 -0.002 0.000 0.238 68 D C 0.522 176.853 176.300 0.052 0.000 1.180 68 D CA 0.083 54.113 54.000 0.050 0.000 0.895 68 D CB 0.636 41.459 40.800 0.040 0.000 1.192 68 D HN 0.715 nan 8.370 nan 0.000 0.438 69 E N -0.151 120.075 120.200 0.043 0.000 2.558 69 E HA 0.124 4.473 4.350 -0.002 0.000 0.255 69 E C 0.977 177.601 176.600 0.041 0.000 0.968 69 E CA 0.707 57.129 56.400 0.036 0.000 0.939 69 E CB -0.045 29.670 29.700 0.025 0.000 0.921 69 E HN 0.619 nan 8.360 nan 0.000 0.477 70 G N 2.667 111.497 108.800 0.050 0.000 2.217 70 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.246 70 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.246 70 G C 0.504 175.469 174.900 0.109 0.000 0.990 70 G CA -0.022 45.117 45.100 0.065 0.000 0.627 70 G HN 0.899 nan 8.290 nan 0.000 0.522 71 G N -0.543 108.311 108.800 0.090 0.000 2.543 71 G HA2 0.790 4.749 3.960 -0.002 0.000 0.290 71 G HA3 0.790 4.749 3.960 -0.002 0.000 0.290 71 G C -0.418 174.599 174.900 0.195 0.000 1.310 71 G CA -0.171 44.961 45.100 0.055 0.000 1.025 71 G HN 1.500 nan 8.290 nan 0.000 0.502 72 Y N -2.196 118.156 120.300 0.086 0.000 2.592 72 Y HA 0.643 5.191 4.550 -0.002 0.000 0.334 72 Y C 0.001 175.992 175.900 0.151 0.000 1.136 72 Y CA -1.250 56.910 58.100 0.099 0.000 1.042 72 Y CB 0.652 39.119 38.460 0.011 0.000 1.325 72 Y HN 0.746 nan 8.280 nan 0.000 0.457 73 S N 0.197 116.102 115.700 0.341 0.000 2.669 73 S HA 0.476 4.945 4.470 -0.002 0.000 0.270 73 S C 0.105 174.879 174.600 0.291 0.000 1.225 73 S CA -0.103 58.241 58.200 0.240 0.000 0.991 73 S CB 1.203 64.576 63.200 0.289 0.000 0.987 73 S HN 1.184 nan 8.310 nan 0.000 0.552 74 T N 0.635 115.305 114.554 0.193 0.000 2.884 74 T HA 0.306 4.655 4.350 -0.002 0.000 0.298 74 T C -0.107 174.671 174.700 0.131 0.000 0.998 74 T CA -0.781 61.445 62.100 0.209 0.000 1.124 74 T CB 0.075 69.061 68.868 0.197 0.000 0.931 74 T HN 0.680 nan 8.240 nan 0.000 0.531 75 L N 4.615 125.900 121.223 0.104 0.000 2.477 75 L HA 0.416 4.755 4.340 -0.002 0.000 0.272 75 L C 0.180 177.102 176.870 0.087 0.000 1.157 75 L CA 0.680 55.545 54.840 0.042 0.000 0.889 75 L CB -0.624 41.422 42.059 -0.022 0.000 1.158 75 L HN 0.978 nan 8.230 nan 0.000 0.473 76 E N 4.827 125.047 120.200 0.034 0.000 2.429 76 E HA 0.664 5.013 4.350 -0.002 0.000 0.280 76 E C -1.550 174.902 176.600 -0.247 0.000 1.068 76 E CA -1.229 55.218 56.400 0.077 0.000 0.837 76 E CB 1.386 31.100 29.700 0.024 0.000 1.357 76 E HN 0.659 nan 8.360 nan 0.000 0.455 77 R N 0.163 120.427 120.500 -0.394 0.000 2.764 77 R HA 0.741 5.080 4.340 -0.002 0.000 0.270 77 R C -1.505 174.459 176.300 -0.561 0.000 1.014 77 R CA -0.759 54.897 56.100 -0.739 0.000 0.904 77 R CB 1.687 31.261 30.300 -1.210 0.000 1.236 77 R HN 0.873 nan 8.270 nan 0.000 0.466 78 H N -1.579 117.313 119.070 -0.297 0.000 2.987 78 H HA 0.503 5.058 4.556 -0.002 0.000 0.316 78 H C -0.194 174.956 175.328 -0.297 0.000 1.380 78 H CA -0.440 55.444 56.048 -0.274 0.000 1.160 78 H CB 0.995 30.574 29.762 -0.305 0.000 1.865 78 H HN 0.698 nan 8.280 nan 0.000 0.521 79 A N 0.265 123.080 122.820 -0.008 0.000 1.902 79 A HA -0.098 4.221 4.320 -0.002 0.000 0.217 79 A C 0.917 178.497 177.584 -0.006 0.000 1.181 79 A CA 1.410 53.433 52.037 -0.024 0.000 0.623 79 A CB -1.319 17.690 19.000 0.015 0.000 0.818 79 A HN 0.840 nan 8.150 nan 0.000 0.443 80 H N -0.032 119.063 119.070 0.042 0.000 2.790 80 H HA 0.396 4.951 4.556 -0.002 0.000 0.358 80 H C 0.130 175.404 175.328 -0.091 0.000 1.103 80 H CA 0.012 56.026 56.048 -0.056 0.000 1.426 80 H CB 0.279 29.945 29.762 -0.159 0.000 1.424 80 H HN 0.295 nan 8.280 nan 0.000 0.599 81 V N 1.298 121.173 119.914 -0.066 0.000 2.997 81 V HA 0.329 4.448 4.120 -0.002 0.000 0.311 81 V C -0.247 175.707 176.094 -0.233 0.000 1.066 81 V CA -0.741 61.405 62.300 -0.256 0.000 1.039 81 V CB 1.519 33.231 31.823 -0.184 0.000 1.081 81 V HN 0.832 nan 8.190 nan 0.000 0.467 82 H N 1.541 120.454 119.070 -0.261 0.000 2.538 82 H HA 0.776 5.331 4.556 -0.002 0.000 0.353 82 H C -0.263 174.979 175.328 -0.143 0.000 1.109 82 H CA 0.063 56.051 56.048 -0.100 0.000 1.192 82 H CB 1.883 31.586 29.762 -0.098 0.000 1.555 82 H HN 1.104 nan 8.280 nan 0.000 0.518 83 A N 3.771 126.697 122.820 0.177 0.000 2.258 83 A HA 0.562 4.881 4.320 -0.002 0.000 0.316 83 A C -0.552 177.112 177.584 0.133 0.000 1.279 83 A CA -0.537 51.616 52.037 0.193 0.000 0.876 83 A CB 0.413 19.518 19.000 0.175 0.000 1.170 83 A HN 0.363 nan 8.150 nan 0.000 0.520 84 V N 3.711 123.708 119.914 0.137 0.000 2.604 84 V HA 0.623 4.742 4.120 -0.002 0.000 0.305 84 V C -0.098 176.086 176.094 0.150 0.000 1.043 84 V CA -0.450 61.929 62.300 0.132 0.000 0.888 84 V CB 1.805 33.656 31.823 0.046 0.000 0.995 84 V HN 0.981 nan 8.190 nan 0.000 0.429 85 M N 5.149 124.870 119.600 0.202 0.000 2.327 85 M HA 0.578 5.057 4.480 -0.002 0.000 0.298 85 M C -1.393 175.098 176.300 0.318 0.000 1.065 85 M CA -0.692 54.743 55.300 0.225 0.000 0.916 85 M CB 1.526 34.252 32.600 0.210 0.000 1.630 85 M HN 0.421 nan 8.290 nan 0.000 0.442 86 I N 4.011 124.755 120.570 0.290 0.000 2.588 86 I HA 0.034 4.203 4.170 -0.002 0.000 0.283 86 I C 0.564 176.922 176.117 0.402 0.000 1.119 86 I CA 0.476 61.985 61.300 0.349 0.000 1.419 86 I CB 0.377 38.541 38.000 0.273 0.000 1.394 86 I HN 0.889 nan 8.210 nan 0.000 0.562 87 H N 5.921 125.207 119.070 0.360 0.000 2.788 87 H HA 0.334 4.889 4.556 -0.002 0.000 0.262 87 H C 0.348 175.836 175.328 0.267 0.000 0.968 87 H CA 0.312 56.563 56.048 0.338 0.000 1.218 87 H CB 0.718 30.757 29.762 0.462 0.000 1.443 87 H HN 0.629 nan 8.280 nan 0.000 0.478 88 R N -0.050 120.587 120.500 0.228 0.000 2.584 88 R HA 0.443 4.782 4.340 -0.002 0.000 0.276 88 R C -0.244 176.164 176.300 0.179 0.000 1.046 88 R CA 0.005 56.168 56.100 0.105 0.000 0.906 88 R CB 1.232 31.628 30.300 0.160 0.000 1.215 88 R HN 0.490 nan 8.270 nan 0.000 0.449 89 G N 2.683 111.575 108.800 0.153 0.000 2.569 89 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.259 89 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.259 89 G C -1.085 174.007 174.900 0.320 0.000 1.263 89 G CA 0.356 45.587 45.100 0.218 0.000 0.928 89 G HN 1.196 nan 8.290 nan 0.000 0.572 90 H N -1.302 117.845 119.070 0.127 0.000 2.967 90 H HA 0.741 5.296 4.556 -0.001 0.000 0.318 90 H C 0.233 175.653 175.328 0.153 0.000 1.375 90 H CA 0.254 56.385 56.048 0.137 0.000 1.132 90 H CB 1.180 31.006 29.762 0.107 0.000 1.848 90 H HN 2.328 nan 8.280 nan 0.000 0.524 91 G N -0.094 108.812 108.800 0.177 0.000 2.393 91 G HA2 0.377 4.336 3.960 -0.002 0.000 0.264 91 G HA3 0.377 4.336 3.960 -0.002 0.000 0.264 91 G C -1.815 173.206 174.900 0.202 0.000 1.221 91 G CA -0.704 44.478 45.100 0.137 0.000 0.912 91 G HN 0.662 nan 8.290 nan 0.000 0.483 92 Q N -1.289 118.654 119.800 0.237 0.000 2.495 92 Q HA 0.597 4.936 4.340 -0.002 0.000 0.287 92 Q C -1.097 175.032 176.000 0.215 0.000 1.078 92 Q CA -0.839 55.096 55.803 0.220 0.000 0.793 92 Q CB 2.935 31.856 28.738 0.305 0.000 1.459 92 Q HN 1.166 nan 8.270 nan 0.000 0.422 93 C N -0.514 118.774 119.300 -0.020 0.000 2.797 93 C HA 0.835 5.294 4.460 -0.002 0.000 0.306 93 C C -1.170 173.566 174.990 -0.424 0.000 1.207 93 C CA -1.017 57.850 59.018 -0.252 0.000 1.507 93 C CB 0.497 27.838 27.740 -0.664 0.000 2.028 93 C HN 0.873 nan 8.230 nan 0.000 0.475 94 L N 3.249 124.252 121.223 -0.367 0.000 2.282 94 L HA 0.830 5.169 4.340 -0.002 0.000 0.288 94 L C -0.675 176.067 176.870 -0.213 0.000 1.033 94 L CA -0.157 54.475 54.840 -0.347 0.000 0.807 94 L CB 1.406 43.364 42.059 -0.169 0.000 1.209 94 L HN 0.735 nan 8.230 nan 0.000 0.423 95 V N 6.887 126.700 119.914 -0.169 0.000 2.419 95 V HA 0.740 4.859 4.120 -0.002 0.000 0.287 95 V C 0.760 176.830 176.094 -0.039 0.000 1.017 95 V CA 0.264 62.514 62.300 -0.083 0.000 0.844 95 V CB 0.261 32.018 31.823 -0.111 0.000 1.011 95 V HN 1.183 nan 8.190 nan 0.000 0.429 96 G N 4.817 113.633 108.800 0.026 0.000 2.720 96 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.293 96 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.293 96 G C 0.574 175.495 174.900 0.035 0.000 1.256 96 G CA 0.548 45.675 45.100 0.046 0.000 0.974 96 G HN 0.587 nan 8.290 nan 0.000 0.551 97 E N 1.039 121.237 120.200 -0.003 0.000 2.476 97 E HA 0.185 4.534 4.350 -0.002 0.000 0.199 97 E C 0.484 177.042 176.600 -0.070 0.000 1.021 97 E CA 0.796 57.182 56.400 -0.025 0.000 0.907 97 E CB 0.704 30.395 29.700 -0.015 0.000 0.974 97 E HN 0.414 nan 8.360 nan 0.000 0.489 98 T N 2.043 116.543 114.554 -0.089 0.000 2.771 98 T HA 0.492 4.841 4.350 -0.002 0.000 0.281 98 T C 0.285 174.862 174.700 -0.206 0.000 0.982 98 T CA -0.380 61.648 62.100 -0.120 0.000 0.978 98 T CB 1.379 70.196 68.868 -0.084 0.000 0.930 98 T HN -0.058 nan 8.240 nan 0.000 0.447 99 I N 2.918 123.335 120.570 -0.255 0.000 2.321 99 I HA 0.352 4.521 4.170 -0.002 0.000 0.291 99 I C 0.204 176.175 176.117 -0.242 0.000 0.998 99 I CA -0.366 60.693 61.300 -0.401 0.000 1.227 99 I CB 1.246 38.931 38.000 -0.526 0.000 1.368 99 I HN 0.540 nan 8.210 nan 0.000 0.466 100 S N 4.419 119.993 115.700 -0.209 0.000 2.532 100 S HA 0.372 4.841 4.470 -0.002 0.000 0.301 100 S C -0.828 173.750 174.600 -0.037 0.000 1.083 100 S CA -0.943 57.200 58.200 -0.094 0.000 1.025 100 S CB 1.629 64.792 63.200 -0.061 0.000 1.056 100 S HN 0.440 nan 8.310 nan 0.000 0.494 101 D N 2.331 122.739 120.400 0.014 0.000 2.389 101 D HA 0.357 4.996 4.640 -0.002 0.000 0.247 101 D C -0.012 176.345 176.300 0.094 0.000 1.128 101 D CA 0.004 54.048 54.000 0.074 0.000 0.884 101 D CB 1.149 41.997 40.800 0.080 0.000 1.194 101 D HN 0.371 nan 8.370 nan 0.000 0.441 102 V N -1.459 118.543 119.914 0.147 0.000 2.735 102 V HA 0.938 5.057 4.120 -0.002 0.000 0.310 102 V C -0.527 175.694 176.094 0.212 0.000 1.061 102 V CA -0.851 61.550 62.300 0.168 0.000 0.913 102 V CB 1.534 33.476 31.823 0.197 0.000 1.005 102 V HN 0.660 nan 8.190 nan 0.000 0.428 103 A N 2.831 125.758 122.820 0.179 0.000 2.530 103 A HA 0.702 5.021 4.320 -0.002 0.000 0.288 103 A C -0.310 177.371 177.584 0.161 0.000 1.172 103 A CA -0.951 51.192 52.037 0.176 0.000 0.733 103 A CB 1.506 20.558 19.000 0.087 0.000 1.320 103 A HN 1.073 nan 8.150 nan 0.000 0.419 104 Q N -0.335 119.549 119.800 0.140 0.000 2.398 104 Q HA 0.261 4.600 4.340 -0.002 0.000 0.329 104 Q C 1.216 177.293 176.000 0.127 0.000 1.079 104 Q CA 2.005 57.886 55.803 0.129 0.000 1.041 104 Q CB -0.032 28.751 28.738 0.075 0.000 1.084 104 Q HN 2.070 nan 8.270 nan 0.000 0.386 105 G N 3.827 112.726 108.800 0.164 0.000 2.241 105 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.244 105 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.244 105 G C -0.388 174.599 174.900 0.144 0.000 0.998 105 G CA 0.097 45.290 45.100 0.154 0.000 0.621 105 G HN 0.697 nan 8.290 nan 0.000 0.519 106 D N 0.889 121.375 120.400 0.144 0.000 2.424 106 D HA 0.463 5.102 4.640 -0.002 0.000 0.244 106 D C 0.950 177.332 176.300 0.136 0.000 1.134 106 D CA 0.227 54.303 54.000 0.126 0.000 0.881 106 D CB 0.739 41.614 40.800 0.125 0.000 1.191 106 D HN 0.383 nan 8.370 nan 0.000 0.445 107 L N 1.769 123.061 121.223 0.114 0.000 2.275 107 L HA 0.435 4.774 4.340 -0.002 0.000 0.288 107 L C -0.349 176.597 176.870 0.125 0.000 1.046 107 L CA -0.849 54.062 54.840 0.118 0.000 0.805 107 L CB 1.208 43.324 42.059 0.094 0.000 1.193 107 L HN -0.039 nan 8.230 nan 0.000 0.426 108 V N 3.711 123.713 119.914 0.146 0.000 2.487 108 V HA 0.369 4.488 4.120 -0.002 0.000 0.298 108 V C -0.711 175.497 176.094 0.189 0.000 1.028 108 V CA -0.492 61.896 62.300 0.147 0.000 0.860 108 V CB 1.956 33.867 31.823 0.148 0.000 0.991 108 V HN 0.433 nan 8.190 nan 0.000 0.427 109 F N 6.133 126.103 119.950 0.034 0.000 2.427 109 F HA 0.680 5.206 4.527 -0.001 0.000 0.346 109 F C -0.198 175.608 175.800 0.009 0.000 1.120 109 F CA -0.850 57.167 58.000 0.028 0.000 1.033 109 F CB 1.134 40.141 39.000 0.011 0.000 1.126 109 F HN 0.349 nan 8.300 nan 0.000 0.462 110 I N 8.867 129.026 120.570 -0.685 0.000 2.359 110 I HA 0.312 4.481 4.170 -0.002 0.000 0.284 110 I C -2.234 173.422 176.117 -0.768 0.000 1.018 110 I CA -1.994 58.988 61.300 -0.529 0.000 1.173 110 I CB 1.168 38.932 38.000 -0.394 0.000 1.326 110 I HN 0.412 nan 8.210 nan 0.000 0.462 111 P HA 0.360 nan 4.420 nan 0.000 0.279 111 P C -2.653 174.512 177.300 -0.226 0.000 1.282 111 P CA -2.002 60.944 63.100 -0.257 0.000 0.788 111 P CB -0.398 31.329 31.700 0.045 0.000 1.139 112 P HA 0.082 nan 4.420 nan 0.000 0.267 112 P C 0.376 177.560 177.300 -0.193 0.000 1.200 112 P CA 0.461 63.471 63.100 -0.149 0.000 0.772 112 P CB -0.192 31.465 31.700 -0.071 0.000 0.855 113 M N -0.953 118.487 119.600 -0.266 0.000 2.169 113 M HA -0.170 4.309 4.480 -0.002 0.000 0.196 113 M C -0.658 175.402 176.300 -0.401 0.000 0.355 113 M CA 1.325 56.412 55.300 -0.354 0.000 0.396 113 M CB -2.898 29.546 32.600 -0.260 0.000 1.125 113 M HN 0.320 nan 8.290 nan 0.000 0.939 114 T N -0.756 113.574 114.554 -0.373 0.000 2.792 114 T HA 0.465 4.814 4.350 -0.002 0.000 0.280 114 T C -0.070 174.506 174.700 -0.207 0.000 0.990 114 T CA -0.505 61.439 62.100 -0.259 0.000 0.960 114 T CB 0.802 69.583 68.868 -0.144 0.000 0.939 114 T HN 0.359 nan 8.240 nan 0.000 0.439 115 W N 4.779 126.042 121.300 -0.062 0.000 2.193 115 W HA 0.253 4.912 4.660 -0.001 0.000 0.338 115 W C 1.205 177.696 176.519 -0.046 0.000 1.310 115 W CA -0.014 57.265 57.345 -0.110 0.000 1.243 115 W CB 0.363 29.762 29.460 -0.100 0.000 1.165 115 W HN 0.666 nan 8.180 nan 0.000 0.566 116 H N 0.580 119.735 119.070 0.142 0.000 3.046 116 H HA 0.541 5.097 4.556 -0.001 0.000 0.361 116 H C -1.684 173.666 175.328 0.036 0.000 1.235 116 H CA -1.285 54.763 56.048 -0.000 0.000 1.146 116 H CB 1.810 31.526 29.762 -0.077 0.000 1.859 116 H HN 0.557 nan 8.280 nan 0.000 0.548 117 Q N 1.900 121.705 119.800 0.008 0.000 2.438 117 Q HA 0.424 4.763 4.340 -0.002 0.000 0.272 117 Q C -2.147 173.818 176.000 -0.058 0.000 0.994 117 Q CA -0.594 55.256 55.803 0.078 0.000 0.887 117 Q CB 2.539 31.357 28.738 0.134 0.000 1.432 117 Q HN 0.480 nan 8.270 nan 0.000 0.392 118 F N 1.826 121.885 119.950 0.182 0.000 2.443 118 F HA 0.610 5.136 4.527 -0.002 0.000 0.335 118 F C 0.159 176.085 175.800 0.210 0.000 1.104 118 F CA -0.568 57.533 58.000 0.170 0.000 1.013 118 F CB 1.670 40.706 39.000 0.059 0.000 1.136 118 F HN 0.288 nan 8.300 nan 0.000 0.470 119 R N 1.625 122.332 120.500 0.346 0.000 2.534 119 R HA 0.638 4.977 4.340 -0.002 0.000 0.301 119 R C -0.704 175.723 176.300 0.211 0.000 0.961 119 R CA -1.095 55.135 56.100 0.217 0.000 0.871 119 R CB 1.943 32.225 30.300 -0.031 0.000 1.170 119 R HN 0.706 nan 8.270 nan 0.000 0.446 120 A N 3.177 126.101 122.820 0.174 0.000 3.091 120 A HA 0.028 4.347 4.320 -0.002 0.000 0.264 120 A C 0.299 177.917 177.584 0.056 0.000 1.673 120 A CA -0.416 51.686 52.037 0.108 0.000 1.362 120 A CB -0.703 18.355 19.000 0.097 0.000 1.137 120 A HN 0.745 nan 8.150 nan 0.000 0.617 121 N N -0.050 118.681 118.700 0.053 0.000 2.380 121 N HA 0.076 4.815 4.740 -0.002 0.000 0.255 121 N C 0.143 175.664 175.510 0.018 0.000 1.158 121 N CA -0.309 52.760 53.050 0.032 0.000 0.878 121 N CB 0.366 38.870 38.487 0.029 0.000 1.138 121 N HN 0.322 nan 8.380 nan 0.000 0.509 122 R N -0.176 120.294 120.500 -0.049 0.000 2.616 122 R HA 0.299 4.638 4.340 -0.002 0.000 0.427 122 R C 0.436 176.658 176.300 -0.130 0.000 1.030 122 R CA 0.246 56.300 56.100 -0.076 0.000 1.133 122 R CB 0.092 30.332 30.300 -0.101 0.000 1.444 122 R HN 0.376 nan 8.270 nan 0.000 0.578 123 G N 1.111 109.864 108.800 -0.077 0.000 2.132 123 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.234 123 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.234 123 G C -0.309 174.572 174.900 -0.032 0.000 0.989 123 G CA 0.426 45.513 45.100 -0.022 0.000 0.676 123 G HN 0.360 nan 8.290 nan 0.000 0.522 124 D N -1.226 119.113 120.400 -0.101 0.000 2.615 124 D HA 0.580 5.219 4.640 -0.002 0.000 0.267 124 D C 1.092 177.376 176.300 -0.027 0.000 1.236 124 D CA 0.266 54.233 54.000 -0.056 0.000 0.839 124 D CB 1.077 41.813 40.800 -0.106 0.000 1.380 124 D HN 0.659 nan 8.370 nan 0.000 0.433 125 C N 0.614 119.930 119.300 0.027 0.000 2.563 125 C HA 0.829 5.288 4.460 -0.002 0.000 0.358 125 C C -0.065 174.975 174.990 0.084 0.000 1.336 125 C CA -0.693 58.359 59.018 0.057 0.000 2.454 125 C CB -0.168 27.615 27.740 0.071 0.000 2.448 125 C HN 0.482 nan 8.230 nan 0.000 0.670 126 L N 1.772 123.069 121.223 0.124 0.000 2.441 126 L HA 0.763 5.102 4.340 -0.002 0.000 0.270 126 L C -0.090 176.892 176.870 0.188 0.000 0.973 126 L CA 0.202 55.157 54.840 0.193 0.000 0.842 126 L CB 1.240 43.445 42.059 0.243 0.000 1.239 126 L HN 1.197 nan 8.230 nan 0.000 0.406 127 G N 4.083 113.018 108.800 0.225 0.000 2.513 127 G HA2 0.684 4.643 3.960 -0.002 0.000 0.317 127 G HA3 0.684 4.643 3.960 -0.002 0.000 0.317 127 G C -1.570 173.505 174.900 0.293 0.000 1.277 127 G CA -0.489 44.652 45.100 0.068 0.000 0.955 127 G HN 0.622 nan 8.290 nan 0.000 0.484 128 F N 0.235 120.168 119.950 -0.028 0.000 2.601 128 F HA 0.718 5.244 4.527 -0.002 0.000 0.309 128 F C -0.767 175.158 175.800 0.209 0.000 1.089 128 F CA -1.743 56.339 58.000 0.136 0.000 0.940 128 F CB 1.306 40.261 39.000 -0.074 0.000 1.273 128 F HN 0.324 nan 8.300 nan 0.000 0.450 129 L N 2.455 123.987 121.223 0.514 0.000 2.371 129 L HA 0.495 4.834 4.340 -0.002 0.000 0.272 129 L C -0.299 176.808 176.870 0.394 0.000 1.124 129 L CA -0.632 54.482 54.840 0.456 0.000 0.816 129 L CB 1.275 43.636 42.059 0.505 0.000 1.129 129 L HN 0.911 nan 8.230 nan 0.000 0.448 130 C N 3.616 123.114 119.300 0.331 0.000 2.516 130 C HA 0.662 5.121 4.460 -0.002 0.000 0.338 130 C C -0.436 174.668 174.990 0.190 0.000 1.132 130 C CA -0.384 58.814 59.018 0.300 0.000 1.310 130 C CB 1.069 29.102 27.740 0.489 0.000 1.898 130 C HN 0.564 nan 8.230 nan 0.000 0.452 131 V N 6.874 126.837 119.914 0.083 0.000 2.417 131 V HA 0.757 4.876 4.120 -0.002 0.000 0.291 131 V C 0.004 176.178 176.094 0.133 0.000 1.024 131 V CA -0.194 62.116 62.300 0.017 0.000 0.861 131 V CB 1.557 33.258 31.823 -0.204 0.000 0.985 131 V HN 0.916 nan 8.190 nan 0.000 0.436 132 V N 1.832 121.827 119.914 0.135 0.000 3.078 132 V HA 0.698 4.817 4.120 -0.002 0.000 0.311 132 V C -0.408 175.709 176.094 0.039 0.000 1.138 132 V CA -1.183 61.189 62.300 0.119 0.000 1.007 132 V CB 2.233 34.140 31.823 0.139 0.000 1.045 132 V HN 0.654 nan 8.190 nan 0.000 0.432 133 N N 1.429 120.131 118.700 0.003 0.000 2.441 133 N HA 0.353 5.092 4.740 -0.002 0.000 0.251 133 N C 1.193 176.676 175.510 -0.046 0.000 1.242 133 N CA 0.531 53.573 53.050 -0.014 0.000 0.898 133 N CB 1.573 40.052 38.487 -0.013 0.000 1.100 133 N HN 1.061 nan 8.380 nan 0.000 0.443 134 A N 1.302 124.109 122.820 -0.021 0.000 1.969 134 A HA 0.104 4.423 4.320 -0.002 0.000 0.218 134 A C 0.850 178.407 177.584 -0.045 0.000 1.169 134 A CA 1.291 53.315 52.037 -0.021 0.000 0.635 134 A CB -0.228 18.772 19.000 0.000 0.000 0.810 134 A HN 0.682 nan 8.150 nan 0.000 0.445 135 A N 0.634 123.427 122.820 -0.045 0.000 2.253 135 A HA 0.635 4.954 4.320 -0.002 0.000 0.316 135 A C 0.183 177.723 177.584 -0.074 0.000 1.327 135 A CA -0.611 51.399 52.037 -0.046 0.000 0.917 135 A CB 0.174 19.161 19.000 -0.021 0.000 1.162 135 A HN 0.681 nan 8.150 nan 0.000 0.535 136 R N 1.895 122.331 120.500 -0.108 0.000 2.692 136 R HA 0.484 4.823 4.340 -0.002 0.000 0.269 136 R C -1.664 174.582 176.300 -0.090 0.000 1.030 136 R CA -0.830 55.177 56.100 -0.155 0.000 0.882 136 R CB 0.848 30.856 30.300 -0.486 0.000 1.250 136 R HN 0.540 nan 8.270 nan 0.000 0.465 137 D N 1.266 121.682 120.400 0.028 0.000 2.358 137 D HA 0.170 4.809 4.640 -0.002 0.000 0.244 137 D C -0.481 175.884 176.300 0.110 0.000 1.163 137 D CA -0.433 53.617 54.000 0.082 0.000 0.945 137 D CB 0.771 41.638 40.800 0.112 0.000 1.152 137 D HN 0.310 nan 8.370 nan 0.000 0.451 138 R N 0.476 121.033 120.500 0.095 0.000 2.531 138 R HA 0.348 4.687 4.340 -0.002 0.000 0.273 138 R C -2.059 174.337 176.300 0.160 0.000 1.070 138 R CA -1.436 54.728 56.100 0.107 0.000 1.112 138 R CB 0.004 30.352 30.300 0.081 0.000 1.049 138 R HN 0.398 nan 8.270 nan 0.000 0.508 139 P HA 0.057 nan 4.420 nan 0.000 0.269 139 P C -0.899 176.496 177.300 0.158 0.000 1.209 139 P CA 0.026 63.277 63.100 0.251 0.000 0.776 139 P CB 0.527 32.380 31.700 0.255 0.000 0.876 140 Q N 1.394 121.265 119.800 0.118 0.000 2.333 140 Q HA 0.446 4.785 4.340 -0.002 0.000 0.265 140 Q C -0.557 175.548 176.000 0.174 0.000 0.989 140 Q CA -0.597 55.262 55.803 0.094 0.000 0.842 140 Q CB 1.232 29.979 28.738 0.015 0.000 1.262 140 Q HN 0.354 nan 8.270 nan 0.000 0.451 141 L N 3.827 125.165 121.223 0.191 0.000 2.399 141 L HA 0.481 4.820 4.340 -0.002 0.000 0.266 141 L C -1.881 175.150 176.870 0.268 0.000 1.114 141 L CA -2.128 52.846 54.840 0.222 0.000 0.804 141 L CB 0.251 42.387 42.059 0.127 0.000 1.146 141 L HN 0.392 nan 8.230 nan 0.000 0.451 142 P HA 0.097 nan 4.420 nan 0.000 0.276 142 P C -0.364 176.929 177.300 -0.011 0.000 1.230 142 P CA -0.350 62.725 63.100 -0.041 0.000 0.776 142 P CB 0.757 32.156 31.700 -0.503 0.000 0.888 143 T N -0.670 113.901 114.554 0.028 0.000 2.732 143 T HA 0.335 4.684 4.350 -0.002 0.000 0.287 143 T C 1.595 176.272 174.700 -0.039 0.000 0.993 143 T CA -0.015 62.091 62.100 0.009 0.000 0.966 143 T CB 0.239 69.129 68.868 0.036 0.000 1.047 143 T HN 0.355 nan 8.240 nan 0.000 0.527 144 A N 0.407 123.210 122.820 -0.029 0.000 1.940 144 A HA -0.117 4.202 4.320 -0.002 0.000 0.219 144 A C 1.983 179.538 177.584 -0.048 0.000 1.176 144 A CA 2.127 54.139 52.037 -0.042 0.000 0.631 144 A CB -1.292 17.692 19.000 -0.027 0.000 0.814 144 A HN 0.926 nan 8.150 nan 0.000 0.446 145 D N -0.102 120.281 120.400 -0.028 0.000 2.097 145 D HA -0.094 4.545 4.640 -0.002 0.000 0.197 145 D C 1.496 177.771 176.300 -0.043 0.000 0.984 145 D CA 1.281 55.267 54.000 -0.023 0.000 0.826 145 D CB -0.196 40.606 40.800 0.003 0.000 0.973 145 D HN 0.375 nan 8.370 nan 0.000 0.460 146 D N 0.027 120.398 120.400 -0.049 0.000 2.116 146 D HA -0.137 4.502 4.640 -0.002 0.000 0.193 146 D C 2.251 178.404 176.300 -0.245 0.000 0.998 146 D CA 0.646 54.575 54.000 -0.119 0.000 0.836 146 D CB -0.289 40.426 40.800 -0.142 0.000 0.951 146 D HN 0.256 nan 8.370 nan 0.000 0.449 147 L N 0.633 121.719 121.223 -0.229 0.000 2.093 147 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 147 L C 2.592 179.369 176.870 -0.154 0.000 1.085 147 L CA 0.988 55.692 54.840 -0.226 0.000 0.755 147 L CB -0.382 41.569 42.059 -0.181 0.000 0.904 147 L HN -0.030 nan 8.230 nan 0.000 0.435 148 A N 0.320 123.075 122.820 -0.108 0.000 1.902 148 A HA -0.237 4.082 4.320 -0.002 0.000 0.217 148 A C 2.441 179.981 177.584 -0.073 0.000 1.181 148 A CA 2.068 54.059 52.037 -0.077 0.000 0.623 148 A CB -0.879 18.090 19.000 -0.053 0.000 0.818 148 A HN 0.425 nan 8.150 nan 0.000 0.443 149 E N 0.068 120.223 120.200 -0.074 0.000 2.058 149 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 149 E C 1.959 178.514 176.600 -0.074 0.000 0.997 149 E CA 1.589 57.956 56.400 -0.055 0.000 0.801 149 E CB -0.959 28.724 29.700 -0.028 0.000 0.746 149 E HN 0.629 nan 8.360 nan 0.000 0.450 150 L N -0.733 120.410 121.223 -0.134 0.000 2.093 150 L HA -0.056 4.284 4.340 -0.002 0.000 0.208 150 L C 2.818 179.626 176.870 -0.104 0.000 1.085 150 L CA 1.251 56.003 54.840 -0.147 0.000 0.755 150 L CB -0.131 41.768 42.059 -0.267 0.000 0.904 150 L HN 0.198 nan 8.230 nan 0.000 0.435 151 R N -0.113 120.327 120.500 -0.100 0.000 2.323 151 R HA -0.037 4.302 4.340 -0.002 0.000 0.198 151 R C 1.854 178.122 176.300 -0.053 0.000 0.988 151 R CA 0.194 56.249 56.100 -0.074 0.000 1.041 151 R CB -0.007 30.247 30.300 -0.076 0.000 0.926 151 R HN 0.301 nan 8.270 nan 0.000 0.476 152 K N 0.494 120.865 120.400 -0.048 0.000 2.211 152 K HA -0.081 4.238 4.320 -0.002 0.000 0.203 152 K C 0.454 177.037 176.600 -0.030 0.000 1.050 152 K CA 0.653 56.920 56.287 -0.034 0.000 0.945 152 K CB 0.060 32.544 32.500 -0.027 0.000 0.732 152 K HN 0.137 nan 8.250 nan 0.000 0.451 153 D N 0.789 121.169 120.400 -0.034 0.000 2.313 153 D HA 0.048 4.687 4.640 -0.002 0.000 0.239 153 D C 0.958 177.241 176.300 -0.028 0.000 1.142 153 D CA 0.267 54.249 54.000 -0.030 0.000 0.847 153 D CB 1.394 42.175 40.800 -0.033 0.000 1.082 153 D HN 0.237 nan 8.370 nan 0.000 0.480 154 E N 3.719 123.906 120.200 -0.022 0.000 2.110 154 E HA -0.257 4.092 4.350 -0.002 0.000 0.193 154 E C 2.150 178.744 176.600 -0.010 0.000 0.988 154 E CA 2.113 58.502 56.400 -0.018 0.000 0.804 154 E CB -0.807 28.885 29.700 -0.014 0.000 0.745 154 E HN 0.676 nan 8.360 nan 0.000 0.458 155 R N 0.456 120.949 120.500 -0.012 0.000 2.073 155 R HA 0.088 4.427 4.340 -0.002 0.000 0.234 155 R C 2.565 178.875 176.300 0.016 0.000 1.134 155 R CA 1.619 57.716 56.100 -0.005 0.000 0.952 155 R CB -1.137 29.145 30.300 -0.029 0.000 0.850 155 R HN 0.609 nan 8.270 nan 0.000 0.433 156 I N 0.530 121.096 120.570 -0.007 0.000 2.252 156 I HA -0.173 3.996 4.170 -0.002 0.000 0.245 156 I C 3.117 179.252 176.117 0.031 0.000 1.102 156 I CA 1.176 62.483 61.300 0.012 0.000 1.385 156 I CB -0.388 37.591 38.000 -0.034 0.000 1.064 156 I HN 0.472 nan 8.210 nan 0.000 0.414 157 A N 0.537 123.351 122.820 -0.010 0.000 1.908 157 A HA -0.332 3.987 4.320 -0.002 0.000 0.218 157 A C 1.995 179.565 177.584 -0.023 0.000 1.181 157 A CA 2.503 54.521 52.037 -0.032 0.000 0.627 157 A CB -0.834 18.143 19.000 -0.039 0.000 0.818 157 A HN 0.482 nan 8.150 nan 0.000 0.445 158 D N -1.911 118.492 120.400 0.005 0.000 2.144 158 D HA -0.145 4.495 4.640 -0.002 0.000 0.199 158 D C 1.572 177.881 176.300 0.014 0.000 0.984 158 D CA 1.396 55.400 54.000 0.005 0.000 0.834 158 D CB -0.185 40.630 40.800 0.025 0.000 0.955 158 D HN 0.419 nan 8.370 nan 0.000 0.465 159 F N 1.429 121.326 119.950 -0.088 0.000 2.179 159 F HA 0.153 4.679 4.527 -0.002 0.000 0.292 159 F C 0.852 176.569 175.800 -0.138 0.000 1.089 159 F CA 0.180 58.123 58.000 -0.096 0.000 1.295 159 F CB -0.255 38.695 39.000 -0.082 0.000 1.041 159 F HN -0.084 nan 8.300 nan 0.000 0.487 160 I N 1.118 121.645 120.570 -0.073 0.000 2.754 160 I HA 0.218 4.388 4.170 -0.002 0.000 0.285 160 I C -0.414 175.479 176.117 -0.373 0.000 1.166 160 I CA -0.385 60.793 61.300 -0.204 0.000 1.417 160 I CB 0.441 38.382 38.000 -0.098 0.000 1.382 160 I HN 0.035 nan 8.210 nan 0.000 0.588 161 R N 4.208 124.416 120.500 -0.488 0.000 2.513 161 R HA 0.506 4.845 4.340 -0.002 0.000 0.301 161 R C -0.425 175.637 176.300 -0.397 0.000 0.968 161 R CA -0.548 55.162 56.100 -0.650 0.000 0.872 161 R CB 2.096 31.495 30.300 -1.502 0.000 1.177 161 R HN 0.961 nan 8.270 nan 0.000 0.444 162 T N 0.000 114.417 114.554 -0.228 0.000 3.816 162 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 162 T CA 0.000 62.054 62.100 -0.076 0.000 1.349 162 T CB 0.000 68.814 68.868 -0.089 0.000 0.612 162 T HN 0.000 nan 8.240 nan 0.000 0.658