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 1b66_1_A DATA FIRST_RESID 7 DATA SEQUENCE LRRRARLSRL VSFSASHRLH SPSLSAEENL KVFGKCNNPN GHGHNYKVVV DATA SEQUENCE TIHGEIDPVT GMVMNLTDLK EYMEEAIMKP LDHKNLDLDV PYFADVVSTT DATA SEQUENCE ENVAVYIWEN LQRLLPVGAL YKVKVYETDN NIVVYKGE 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.862 176.870 -0.014 0.000 1.165 7 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 7 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 8 R N 0.811 121.301 120.500 -0.017 0.000 2.670 8 R HA 0.752 5.093 4.340 0.001 0.000 0.289 8 R C -0.673 175.613 176.300 -0.023 0.000 0.965 8 R CA -0.914 55.175 56.100 -0.019 0.000 0.899 8 R CB 2.072 32.361 30.300 -0.019 0.000 1.173 8 R HN 0.545 nan 8.270 nan 0.000 0.456 9 R N 1.779 122.267 120.500 -0.020 0.000 2.590 9 R HA 0.149 4.490 4.340 0.001 0.000 0.274 9 R C 0.015 176.297 176.300 -0.030 0.000 1.061 9 R CA 0.172 56.259 56.100 -0.022 0.000 1.081 9 R CB 0.603 30.893 30.300 -0.016 0.000 0.984 9 R HN 0.296 nan 8.270 nan 0.000 0.448 10 R N 0.891 121.369 120.500 -0.036 0.000 2.532 10 R HA 0.657 4.998 4.340 0.001 0.000 0.295 10 R C -0.808 175.468 176.300 -0.041 0.000 0.968 10 R CA -0.578 55.492 56.100 -0.050 0.000 0.916 10 R CB 2.089 32.345 30.300 -0.074 0.000 1.124 10 R HN 0.652 nan 8.270 nan 0.000 0.463 11 A N 2.234 125.033 122.820 -0.036 0.000 2.593 11 A HA 0.642 4.962 4.320 0.001 0.000 0.290 11 A C -1.113 176.458 177.584 -0.020 0.000 1.126 11 A CA -0.908 51.113 52.037 -0.028 0.000 0.695 11 A CB 1.616 20.607 19.000 -0.014 0.000 1.290 11 A HN 0.658 nan 8.150 nan 0.000 0.414 12 R N -0.276 120.205 120.500 -0.031 0.000 2.445 12 R HA 0.594 4.935 4.340 0.001 0.000 0.308 12 R C -1.566 174.741 176.300 0.011 0.000 0.961 12 R CA -0.609 55.474 56.100 -0.029 0.000 0.862 12 R CB 1.828 32.067 30.300 -0.102 0.000 1.144 12 R HN 0.529 nan 8.270 nan 0.000 0.447 13 L N 1.401 122.646 121.223 0.037 0.000 2.333 13 L HA 0.490 4.830 4.340 0.001 0.000 0.280 13 L C -1.076 175.831 176.870 0.062 0.000 1.004 13 L CA 0.064 54.931 54.840 0.045 0.000 0.820 13 L CB 2.127 44.212 42.059 0.043 0.000 1.247 13 L HN 0.508 nan 8.230 nan 0.000 0.416 14 S N 4.747 120.485 115.700 0.063 0.000 2.536 14 S HA 0.749 5.219 4.470 0.001 0.000 0.298 14 S C -0.939 173.703 174.600 0.071 0.000 1.083 14 S CA -0.736 57.511 58.200 0.077 0.000 0.995 14 S CB 2.004 65.258 63.200 0.089 0.000 1.058 14 S HN 0.677 nan 8.310 nan 0.000 0.488 15 R N 1.831 122.378 120.500 0.079 0.000 2.686 15 R HA 0.642 4.982 4.340 0.001 0.000 0.283 15 R C -1.805 174.547 176.300 0.087 0.000 0.978 15 R CA -0.665 55.479 56.100 0.073 0.000 0.897 15 R CB 1.199 31.541 30.300 0.071 0.000 1.192 15 R HN 0.689 nan 8.270 nan 0.000 0.457 16 L N 5.148 126.417 121.223 0.077 0.000 2.334 16 L HA 0.748 5.088 4.340 0.001 0.000 0.273 16 L C -1.079 175.841 176.870 0.084 0.000 1.013 16 L CA -0.785 54.105 54.840 0.084 0.000 0.816 16 L CB 1.883 43.974 42.059 0.053 0.000 1.278 16 L HN 0.604 nan 8.230 nan 0.000 0.431 17 V N 0.426 120.407 119.914 0.111 0.000 3.147 17 V HA 0.835 4.955 4.120 0.001 0.000 0.306 17 V C -0.881 175.303 176.094 0.151 0.000 1.209 17 V CA -0.323 62.052 62.300 0.125 0.000 1.023 17 V CB 1.781 33.693 31.823 0.149 0.000 1.059 17 V HN 0.840 nan 8.190 nan 0.000 0.435 18 S N 2.419 118.204 115.700 0.142 0.000 2.548 18 S HA 0.957 5.427 4.470 0.001 0.000 0.286 18 S C -0.898 173.820 174.600 0.197 0.000 1.098 18 S CA -0.634 57.631 58.200 0.109 0.000 0.930 18 S CB 1.730 64.937 63.200 0.011 0.000 1.070 18 S HN 1.958 nan 8.310 nan 0.000 0.480 19 F N -1.166 118.839 119.950 0.092 0.000 2.599 19 F HA 0.876 5.404 4.527 0.001 0.000 0.311 19 F C -0.699 175.132 175.800 0.053 0.000 1.076 19 F CA -1.001 57.029 58.000 0.052 0.000 0.937 19 F CB 1.351 40.368 39.000 0.028 0.000 1.282 19 F HN 0.467 nan 8.300 nan 0.000 0.460 20 S N 1.564 117.293 115.700 0.049 0.000 2.451 20 S HA 0.897 5.368 4.470 0.001 0.000 0.301 20 S C -0.581 174.025 174.600 0.011 0.000 1.116 20 S CA -0.358 57.777 58.200 -0.109 0.000 1.093 20 S CB 1.147 64.106 63.200 -0.402 0.000 1.017 20 S HN 1.070 nan 8.310 nan 0.000 0.482 21 A N 2.295 125.175 122.820 0.100 0.000 2.594 21 A HA 0.817 5.137 4.320 0.001 0.000 0.295 21 A C -0.484 177.134 177.584 0.057 0.000 1.071 21 A CA -0.874 51.234 52.037 0.118 0.000 0.685 21 A CB 1.228 20.365 19.000 0.228 0.000 1.285 21 A HN 0.812 nan 8.150 nan 0.000 0.405 22 S N 0.195 115.898 115.700 0.005 0.000 2.621 22 S HA 0.963 5.433 4.470 0.001 0.000 0.302 22 S C -0.380 174.230 174.600 0.017 0.000 1.093 22 S CA 0.020 58.198 58.200 -0.037 0.000 1.017 22 S CB 1.129 64.302 63.200 -0.044 0.000 1.077 22 S HN 1.903 nan 8.310 nan 0.000 0.517 23 H N -0.979 117.930 119.070 -0.268 0.000 2.876 23 H HA 0.684 5.240 4.556 0.000 0.000 0.284 23 H C -1.286 173.881 175.328 -0.267 0.000 1.445 23 H CA -1.321 54.586 56.048 -0.235 0.000 1.141 23 H CB 1.183 30.821 29.762 -0.206 0.000 1.816 23 H HN 0.830 nan 8.280 nan 0.000 0.511 24 R N 1.739 122.024 120.500 -0.358 0.000 2.548 24 R HA 0.358 4.698 4.340 0.001 0.000 0.280 24 R C -1.654 174.428 176.300 -0.363 0.000 1.061 24 R CA -0.821 55.101 56.100 -0.297 0.000 0.915 24 R CB 1.824 32.051 30.300 -0.121 0.000 1.210 24 R HN 0.667 nan 8.270 nan 0.000 0.442 25 L N 4.753 125.720 121.223 -0.427 0.000 2.315 25 L HA 0.353 4.693 4.340 0.001 0.000 0.283 25 L C -0.541 175.879 176.870 -0.750 0.000 1.089 25 L CA -0.196 54.210 54.840 -0.724 0.000 0.833 25 L CB 0.518 42.033 42.059 -0.908 0.000 1.170 25 L HN 0.669 nan 8.230 nan 0.000 0.442 26 H N 1.762 120.447 119.070 -0.642 0.000 3.129 26 H HA 0.284 4.840 4.556 0.001 0.000 0.342 26 H C -1.341 173.960 175.328 -0.045 0.000 1.092 26 H CA -0.343 55.564 56.048 -0.234 0.000 1.310 26 H CB 1.834 31.536 29.762 -0.100 0.000 1.932 26 H HN 0.425 nan 8.280 nan 0.000 0.507 27 S N 5.235 120.754 115.700 -0.301 0.000 2.478 27 S HA 0.331 4.802 4.470 0.001 0.000 0.312 27 S C -2.089 172.371 174.600 -0.233 0.000 1.094 27 S CA -1.677 56.448 58.200 -0.126 0.000 1.081 27 S CB 1.239 64.472 63.200 0.055 0.000 1.007 27 S HN 0.644 nan 8.310 nan 0.000 0.475 28 P HA 0.084 nan 4.420 nan 0.000 0.242 28 P C 0.649 177.943 177.300 -0.010 0.000 1.197 28 P CA 0.304 63.404 63.100 0.001 0.000 0.765 28 P CB 0.098 31.837 31.700 0.065 0.000 0.936 29 S N -0.792 114.894 115.700 -0.023 0.000 2.501 29 S HA 0.085 4.555 4.470 0.001 0.000 0.220 29 S C 0.770 175.356 174.600 -0.023 0.000 0.997 29 S CA 0.217 58.409 58.200 -0.013 0.000 0.919 29 S CB -0.150 63.046 63.200 -0.006 0.000 0.778 29 S HN 0.061 nan 8.310 nan 0.000 0.523 30 L N 2.008 123.203 121.223 -0.047 0.000 2.334 30 L HA 0.472 4.812 4.340 0.001 0.000 0.272 30 L C 0.728 177.574 176.870 -0.039 0.000 1.020 30 L CA -0.543 54.266 54.840 -0.050 0.000 0.812 30 L CB 1.277 43.298 42.059 -0.063 0.000 1.264 30 L HN 0.108 nan 8.230 nan 0.000 0.439 31 S N 0.861 116.553 115.700 -0.013 0.000 2.608 31 S HA 0.395 4.865 4.470 0.001 0.000 0.261 31 S C 1.299 175.927 174.600 0.048 0.000 1.314 31 S CA 0.001 58.211 58.200 0.017 0.000 0.992 31 S CB 0.650 63.857 63.200 0.013 0.000 0.935 31 S HN 0.736 nan 8.310 nan 0.000 0.564 32 A N 0.335 123.205 122.820 0.083 0.000 1.908 32 A HA -0.145 4.176 4.320 0.001 0.000 0.218 32 A C 2.166 179.806 177.584 0.093 0.000 1.181 32 A CA 1.850 53.964 52.037 0.128 0.000 0.627 32 A CB -1.187 17.870 19.000 0.095 0.000 0.818 32 A HN 0.992 nan 8.150 nan 0.000 0.445 33 E N -0.432 119.799 120.200 0.051 0.000 2.107 33 E HA -0.169 4.181 4.350 0.001 0.000 0.191 33 E C 1.910 178.518 176.600 0.014 0.000 0.982 33 E CA 1.014 57.433 56.400 0.031 0.000 0.809 33 E CB -0.073 29.636 29.700 0.016 0.000 0.756 33 E HN 0.760 nan 8.360 nan 0.000 0.459 34 E N 0.347 120.547 120.200 -0.001 0.000 2.072 34 E HA -0.152 4.199 4.350 0.001 0.000 0.191 34 E C 2.026 178.593 176.600 -0.054 0.000 0.985 34 E CA 0.595 56.971 56.400 -0.039 0.000 0.801 34 E CB -0.058 29.612 29.700 -0.051 0.000 0.750 34 E HN 0.240 nan 8.360 nan 0.000 0.452 35 N N 1.208 119.914 118.700 0.010 0.000 2.104 35 N HA -0.175 4.565 4.740 0.001 0.000 0.190 35 N C 1.999 177.607 175.510 0.164 0.000 1.024 35 N CA 0.804 53.928 53.050 0.123 0.000 0.853 35 N CB -0.187 38.413 38.487 0.188 0.000 1.008 35 N HN 0.193 nan 8.380 nan 0.000 0.424 36 L N 1.572 122.861 121.223 0.111 0.000 2.027 36 L HA -0.162 4.178 4.340 0.001 0.000 0.206 36 L C 2.519 179.407 176.870 0.031 0.000 1.074 36 L CA 1.478 56.370 54.840 0.087 0.000 0.745 36 L CB -0.239 41.856 42.059 0.060 0.000 0.898 36 L HN 0.084 nan 8.230 nan 0.000 0.433 37 K N -0.596 119.795 120.400 -0.015 0.000 2.026 37 K HA -0.168 4.152 4.320 0.001 0.000 0.208 37 K C 1.825 178.365 176.600 -0.100 0.000 1.048 37 K CA 2.075 58.333 56.287 -0.049 0.000 0.929 37 K CB -0.067 32.398 32.500 -0.058 0.000 0.713 37 K HN 0.290 nan 8.250 nan 0.000 0.439 38 V N 0.481 120.273 119.914 -0.204 0.000 2.323 38 V HA -0.163 3.957 4.120 0.001 0.000 0.244 38 V C 1.845 177.708 176.094 -0.386 0.000 1.041 38 V CA 1.588 63.648 62.300 -0.401 0.000 1.025 38 V CB -0.448 30.927 31.823 -0.746 0.000 0.656 38 V HN 0.237 nan 8.190 nan 0.000 0.451 39 F N 0.216 120.166 119.950 -0.001 0.000 2.746 39 F HA 0.502 5.030 4.527 0.001 0.000 0.297 39 F C 1.816 177.609 175.800 -0.013 0.000 1.113 39 F CA 0.221 58.222 58.000 0.002 0.000 1.367 39 F CB -0.926 38.082 39.000 0.013 0.000 1.111 39 F HN 0.252 nan 8.300 nan 0.000 0.590 40 G N 2.035 110.909 108.800 0.123 0.000 2.652 40 G HA2 -0.459 3.502 3.960 0.001 0.000 0.318 40 G HA3 -0.459 3.502 3.960 0.001 0.000 0.318 40 G C 1.502 176.426 174.900 0.039 0.000 1.295 40 G CA 0.901 46.036 45.100 0.059 0.000 0.999 40 G HN 0.440 nan 8.290 nan 0.000 0.548 41 K N 0.068 120.461 120.400 -0.011 0.000 2.160 41 K HA -0.022 4.298 4.320 0.001 0.000 0.206 41 K C 2.722 179.218 176.600 -0.172 0.000 1.047 41 K CA 2.564 58.805 56.287 -0.076 0.000 0.930 41 K CB -1.099 31.348 32.500 -0.090 0.000 0.720 41 K HN 1.187 nan 8.250 nan 0.000 0.450 42 C N 2.363 121.572 119.300 -0.152 0.000 2.449 42 C HA 0.077 4.537 4.460 0.001 0.000 0.283 42 C C 2.166 177.103 174.990 -0.088 0.000 1.453 42 C CA 0.806 59.667 59.018 -0.260 0.000 1.779 42 C CB -1.488 26.230 27.740 -0.036 0.000 1.779 42 C HN 0.686 nan 8.230 nan 0.000 0.546 43 N N 1.042 119.746 118.700 0.007 0.000 2.398 43 N HA -0.067 4.674 4.740 0.001 0.000 0.188 43 N C 0.293 175.817 175.510 0.022 0.000 1.122 43 N CA -0.060 53.029 53.050 0.065 0.000 0.866 43 N CB -0.315 38.284 38.487 0.187 0.000 0.970 43 N HN 0.615 nan 8.380 nan 0.000 0.462 44 N N 2.099 120.789 118.700 -0.016 0.000 2.142 44 N HA -0.092 4.648 4.740 0.001 0.000 0.282 44 N C -1.753 173.753 175.510 -0.007 0.000 1.342 44 N CA -0.699 52.343 53.050 -0.012 0.000 0.831 44 N CB 0.923 39.397 38.487 -0.022 0.000 1.083 44 N HN 0.090 nan 8.380 nan 0.000 0.492 45 P HA -0.182 nan 4.420 nan 0.000 0.216 45 P C 0.238 177.512 177.300 -0.044 0.000 1.154 45 P CA 1.319 64.388 63.100 -0.052 0.000 0.865 45 P CB 0.161 31.833 31.700 -0.046 0.000 0.789 46 N N -1.096 117.592 118.700 -0.020 0.000 2.398 46 N HA 0.126 4.866 4.740 0.001 0.000 0.188 46 N C 1.024 176.532 175.510 -0.002 0.000 1.122 46 N CA 1.054 54.096 53.050 -0.014 0.000 0.866 46 N CB 0.048 38.530 38.487 -0.009 0.000 0.970 46 N HN 0.130 nan 8.380 nan 0.000 0.462 47 G N 0.837 109.650 108.800 0.021 0.000 2.757 47 G HA2 -0.171 3.789 3.960 0.001 0.000 0.638 47 G HA3 -0.171 3.789 3.960 0.001 0.000 0.638 47 G C -0.796 174.180 174.900 0.127 0.000 1.344 47 G CA -0.179 44.949 45.100 0.048 0.000 0.855 47 G HN 0.527 nan 8.290 nan 0.000 0.537 48 H N -1.652 117.380 119.070 -0.062 0.000 2.950 48 H HA 0.853 5.409 4.556 0.001 0.000 0.272 48 H C 0.225 175.494 175.328 -0.099 0.000 1.495 48 H CA -0.156 55.838 56.048 -0.090 0.000 1.183 48 H CB 1.230 30.923 29.762 -0.116 0.000 1.867 48 H HN 2.134 nan 8.280 nan 0.000 0.597 49 G N -0.873 107.740 108.800 -0.312 0.000 2.682 49 G HA2 0.528 4.488 3.960 0.001 0.000 0.290 49 G HA3 0.528 4.488 3.960 0.001 0.000 0.290 49 G C -1.842 172.637 174.900 -0.700 0.000 1.425 49 G CA -0.611 44.250 45.100 -0.398 0.000 0.807 49 G HN 0.743 nan 8.290 nan 0.000 0.482 50 H N -0.345 118.610 119.070 -0.192 0.000 3.016 50 H HA 0.362 4.919 4.556 0.000 0.000 0.362 50 H C -0.915 174.201 175.328 -0.354 0.000 1.233 50 H CA -0.790 55.034 56.048 -0.373 0.000 1.124 50 H CB 2.253 31.484 29.762 -0.884 0.000 1.850 50 H HN 0.348 nan 8.280 nan 0.000 0.549 51 N N 1.993 120.574 118.700 -0.197 0.000 2.678 51 N HA 0.121 4.861 4.740 0.001 0.000 0.231 51 N C -0.774 174.556 175.510 -0.300 0.000 1.038 51 N CA -0.189 52.747 53.050 -0.190 0.000 0.932 51 N CB 0.222 38.639 38.487 -0.116 0.000 1.176 51 N HN 0.320 nan 8.380 nan 0.000 0.511 52 Y N 0.963 120.961 120.300 -0.504 0.000 2.425 52 Y HA 0.095 4.645 4.550 0.001 0.000 0.331 52 Y C 1.089 176.750 175.900 -0.398 0.000 1.157 52 Y CA 0.328 58.072 58.100 -0.594 0.000 1.372 52 Y CB 0.984 38.638 38.460 -1.342 0.000 1.253 52 Y HN 0.038 nan 8.280 nan 0.000 0.536 53 K N 2.488 122.886 120.400 -0.003 0.000 2.274 53 K HA 0.608 4.929 4.320 0.001 0.000 0.262 53 K C -1.531 175.213 176.600 0.239 0.000 0.961 53 K CA -0.688 55.632 56.287 0.055 0.000 0.833 53 K CB 1.667 34.114 32.500 -0.089 0.000 1.102 53 K HN 0.335 nan 8.250 nan 0.000 0.436 54 V N 3.612 123.670 119.914 0.239 0.000 2.487 54 V HA 0.350 4.471 4.120 0.001 0.000 0.298 54 V C -0.547 175.686 176.094 0.231 0.000 1.028 54 V CA -0.967 61.502 62.300 0.283 0.000 0.860 54 V CB 1.832 33.849 31.823 0.322 0.000 0.991 54 V HN 0.424 nan 8.190 nan 0.000 0.427 55 V N 5.556 125.614 119.914 0.240 0.000 2.357 55 V HA 0.459 4.579 4.120 0.001 0.000 0.284 55 V C -0.183 176.008 176.094 0.163 0.000 1.018 55 V CA -0.577 61.838 62.300 0.192 0.000 0.841 55 V CB 1.843 33.796 31.823 0.216 0.000 0.991 55 V HN 0.606 nan 8.190 nan 0.000 0.437 56 V N 4.310 124.303 119.914 0.131 0.000 2.398 56 V HA 0.495 4.615 4.120 0.001 0.000 0.286 56 V C 0.274 176.426 176.094 0.097 0.000 1.026 56 V CA -0.161 62.201 62.300 0.103 0.000 0.868 56 V CB 2.050 33.915 31.823 0.070 0.000 0.982 56 V HN 0.945 nan 8.190 nan 0.000 0.443 57 T N 6.729 121.349 114.554 0.110 0.000 2.792 57 T HA 0.607 4.957 4.350 0.001 0.000 0.280 57 T C -0.336 174.434 174.700 0.117 0.000 0.990 57 T CA -0.259 61.920 62.100 0.133 0.000 0.960 57 T CB 1.248 70.254 68.868 0.229 0.000 0.939 57 T HN 0.603 nan 8.240 nan 0.000 0.439 58 I N 1.829 122.454 120.570 0.091 0.000 2.797 58 I HA 0.711 4.882 4.170 0.001 0.000 0.307 58 I C -0.624 175.583 176.117 0.151 0.000 1.033 58 I CA -1.041 60.317 61.300 0.098 0.000 1.071 58 I CB 1.998 40.027 38.000 0.048 0.000 1.255 58 I HN 0.935 nan 8.210 nan 0.000 0.445 59 H N 1.575 120.649 119.070 0.007 0.000 2.928 59 H HA 0.939 5.496 4.556 0.000 0.000 0.371 59 H C -0.485 174.821 175.328 -0.037 0.000 1.186 59 H CA -0.879 55.133 56.048 -0.060 0.000 1.134 59 H CB 2.389 32.044 29.762 -0.179 0.000 1.824 59 H HN 1.115 nan 8.280 nan 0.000 0.554 60 G N 0.662 109.423 108.800 -0.064 0.000 2.317 60 G HA2 0.157 4.117 3.960 0.001 0.000 0.293 60 G HA3 0.157 4.117 3.960 0.001 0.000 0.293 60 G C -1.619 173.232 174.900 -0.081 0.000 1.287 60 G CA -1.093 43.933 45.100 -0.124 0.000 0.850 60 G HN 0.703 nan 8.290 nan 0.000 0.515 61 E N -0.472 119.687 120.200 -0.068 0.000 2.343 61 E HA 0.405 4.755 4.350 0.001 0.000 0.269 61 E C -0.156 176.428 176.600 -0.027 0.000 1.047 61 E CA -0.335 56.037 56.400 -0.047 0.000 0.874 61 E CB 1.862 31.536 29.700 -0.042 0.000 1.033 61 E HN 0.328 nan 8.360 nan 0.000 0.409 62 I N 2.335 122.893 120.570 -0.020 0.000 2.396 62 I HA -0.028 4.143 4.170 0.001 0.000 0.289 62 I C 0.763 176.874 176.117 -0.009 0.000 1.056 62 I CA -0.150 61.143 61.300 -0.011 0.000 1.365 62 I CB 0.299 38.294 38.000 -0.009 0.000 1.407 62 I HN 0.415 nan 8.210 nan 0.000 0.509 63 D N 9.708 130.105 120.400 -0.005 0.000 2.493 63 D HA -0.013 4.627 4.640 0.001 0.000 0.240 63 D C -1.350 174.947 176.300 -0.004 0.000 1.142 63 D CA -0.995 53.002 54.000 -0.004 0.000 0.872 63 D CB 1.471 42.271 40.800 -0.000 0.000 1.173 63 D HN 0.343 nan 8.370 nan 0.000 0.467 64 P HA -0.090 nan 4.420 nan 0.000 0.223 64 P C 1.383 178.681 177.300 -0.003 0.000 1.151 64 P CA 0.365 63.462 63.100 -0.005 0.000 0.787 64 P CB 0.624 32.321 31.700 -0.005 0.000 0.788 65 V N 0.760 120.673 119.914 -0.002 0.000 2.403 65 V HA -0.091 4.029 4.120 0.001 0.000 0.239 65 V C 2.877 178.971 176.094 -0.000 0.000 1.041 65 V CA 2.499 64.799 62.300 -0.001 0.000 1.051 65 V CB -1.546 30.276 31.823 -0.001 0.000 0.704 65 V HN 0.227 nan 8.190 nan 0.000 0.472 66 T N -1.928 112.626 114.554 0.000 0.000 3.023 66 T HA 0.142 4.492 4.350 0.001 0.000 0.266 66 T C 1.593 176.295 174.700 0.002 0.000 1.093 66 T CA 1.172 63.273 62.100 0.002 0.000 1.129 66 T CB 0.192 69.062 68.868 0.003 0.000 0.899 66 T HN 1.115 nan 8.240 nan 0.000 0.491 67 G N 1.430 110.231 108.800 0.002 0.000 2.148 67 G HA2 -0.242 3.718 3.960 0.001 0.000 0.254 67 G HA3 -0.242 3.718 3.960 0.001 0.000 0.254 67 G C -0.056 174.847 174.900 0.004 0.000 0.981 67 G CA 0.437 45.538 45.100 0.002 0.000 0.670 67 G HN 0.623 nan 8.290 nan 0.000 0.528 68 M N -0.255 119.348 119.600 0.006 0.000 2.336 68 M HA 0.488 4.968 4.480 0.001 0.000 0.342 68 M C 1.524 177.831 176.300 0.011 0.000 1.128 68 M CA -0.853 54.454 55.300 0.011 0.000 1.016 68 M CB 2.086 34.694 32.600 0.014 0.000 1.665 68 M HN -0.130 nan 8.290 nan 0.000 0.445 69 V N 2.132 122.054 119.914 0.014 0.000 2.379 69 V HA 0.046 4.167 4.120 0.001 0.000 0.245 69 V C 0.525 176.633 176.094 0.023 0.000 1.044 69 V CA 1.310 63.618 62.300 0.013 0.000 1.036 69 V CB 0.070 31.904 31.823 0.018 0.000 0.664 69 V HN 0.871 nan 8.190 nan 0.000 0.453 70 M N -0.248 119.373 119.600 0.035 0.000 2.365 70 M HA 0.348 4.828 4.480 0.001 0.000 0.288 70 M C -1.219 175.110 176.300 0.048 0.000 1.152 70 M CA -0.498 54.834 55.300 0.052 0.000 0.948 70 M CB 1.676 34.321 32.600 0.075 0.000 1.729 70 M HN 0.102 nan 8.290 nan 0.000 0.487 71 N N 4.225 122.951 118.700 0.043 0.000 2.434 71 N HA 0.078 4.818 4.740 0.001 0.000 0.268 71 N C 0.687 176.217 175.510 0.032 0.000 1.256 71 N CA 0.325 53.391 53.050 0.027 0.000 0.914 71 N CB 0.651 39.145 38.487 0.012 0.000 1.088 71 N HN 0.885 nan 8.380 nan 0.000 0.478 72 L N 2.872 124.112 121.223 0.029 0.000 2.189 72 L HA -0.241 4.099 4.340 0.001 0.000 0.214 72 L C 2.045 178.925 176.870 0.017 0.000 1.097 72 L CA 1.204 56.063 54.840 0.032 0.000 0.764 72 L CB -0.407 41.668 42.059 0.028 0.000 0.900 72 L HN 0.576 nan 8.230 nan 0.000 0.436 73 T N -0.989 113.565 114.554 -0.001 0.000 2.746 73 T HA -0.180 4.170 4.350 0.001 0.000 0.267 73 T C 1.400 176.065 174.700 -0.058 0.000 1.039 73 T CA 1.550 63.635 62.100 -0.024 0.000 1.142 73 T CB -0.184 68.666 68.868 -0.030 0.000 0.866 73 T HN 0.358 nan 8.240 nan 0.000 0.444 74 D N 0.823 121.185 120.400 -0.064 0.000 2.117 74 D HA -0.020 4.621 4.640 0.001 0.000 0.198 74 D C 2.010 178.236 176.300 -0.122 0.000 0.982 74 D CA 0.477 54.374 54.000 -0.172 0.000 0.828 74 D CB -0.477 40.269 40.800 -0.089 0.000 0.967 74 D HN 0.165 nan 8.370 nan 0.000 0.464 75 L N 1.326 122.602 121.223 0.088 0.000 2.046 75 L HA -0.149 4.191 4.340 0.001 0.000 0.208 75 L C 1.907 178.845 176.870 0.113 0.000 1.077 75 L CA 1.759 56.716 54.840 0.196 0.000 0.747 75 L CB -0.360 41.780 42.059 0.135 0.000 0.896 75 L HN -0.129 nan 8.230 nan 0.000 0.432 76 K N -0.463 119.962 120.400 0.040 0.000 2.032 76 K HA -0.212 4.109 4.320 0.001 0.000 0.209 76 K C 1.951 178.551 176.600 -0.000 0.000 1.048 76 K CA 2.042 58.344 56.287 0.025 0.000 0.927 76 K CB -0.246 32.258 32.500 0.007 0.000 0.712 76 K HN 0.462 nan 8.250 nan 0.000 0.441 77 E N -0.178 119.979 120.200 -0.072 0.000 2.058 77 E HA -0.205 4.145 4.350 0.001 0.000 0.194 77 E C 2.016 178.562 176.600 -0.090 0.000 0.997 77 E CA 1.413 57.737 56.400 -0.128 0.000 0.801 77 E CB -0.196 29.357 29.700 -0.246 0.000 0.746 77 E HN 0.320 nan 8.360 nan 0.000 0.450 78 Y N 0.363 120.649 120.300 -0.022 0.000 2.181 78 Y HA -0.171 4.380 4.550 0.000 0.000 0.288 78 Y C 2.314 178.191 175.900 -0.039 0.000 1.146 78 Y CA 1.138 59.215 58.100 -0.038 0.000 1.164 78 Y CB -0.349 38.083 38.460 -0.048 0.000 0.982 78 Y HN 0.037 nan 8.280 nan 0.000 0.515 79 M N -0.805 118.879 119.600 0.139 0.000 2.229 79 M HA -0.164 4.316 4.480 0.001 0.000 0.264 79 M C 2.089 178.417 176.300 0.047 0.000 1.063 79 M CA 1.590 56.937 55.300 0.078 0.000 1.114 79 M CB -0.211 32.439 32.600 0.083 0.000 1.387 79 M HN 0.108 nan 8.290 nan 0.000 0.420 80 E N 1.066 121.288 120.200 0.038 0.000 2.051 80 E HA -0.245 4.106 4.350 0.001 0.000 0.192 80 E C 1.747 178.353 176.600 0.010 0.000 0.991 80 E CA 1.756 58.169 56.400 0.021 0.000 0.799 80 E CB -0.009 29.696 29.700 0.008 0.000 0.748 80 E HN 0.383 nan 8.360 nan 0.000 0.449 81 E N -0.404 119.804 120.200 0.013 0.000 2.072 81 E HA -0.035 4.315 4.350 0.001 0.000 0.191 81 E C 1.723 178.320 176.600 -0.005 0.000 0.985 81 E CA 1.527 57.932 56.400 0.008 0.000 0.801 81 E CB -0.397 29.316 29.700 0.021 0.000 0.750 81 E HN 0.289 nan 8.360 nan 0.000 0.452 82 A N -0.675 122.141 122.820 -0.008 0.000 2.072 82 A HA 0.159 4.479 4.320 0.001 0.000 0.216 82 A C 1.939 179.487 177.584 -0.060 0.000 1.156 82 A CA 0.841 52.843 52.037 -0.058 0.000 0.701 82 A CB -0.046 18.907 19.000 -0.079 0.000 0.816 82 A HN 0.316 nan 8.150 nan 0.000 0.458 83 I N -2.154 118.386 120.570 -0.050 0.000 3.650 83 I HA 0.025 4.195 4.170 0.001 0.000 0.261 83 I C 2.182 178.178 176.117 -0.202 0.000 1.154 83 I CA 0.120 61.345 61.300 -0.126 0.000 1.418 83 I CB -0.229 37.738 38.000 -0.055 0.000 1.539 83 I HN 0.056 nan 8.210 nan 0.000 0.449 84 M N 1.346 120.898 119.600 -0.080 0.000 2.067 84 M HA -0.161 4.320 4.480 0.001 0.000 0.260 84 M C 2.214 178.493 176.300 -0.034 0.000 1.069 84 M CA 1.876 57.154 55.300 -0.036 0.000 1.117 84 M CB -1.297 31.325 32.600 0.037 0.000 1.334 84 M HN 0.115 nan 8.290 nan 0.000 0.407 85 K N -0.337 120.053 120.400 -0.017 0.000 2.032 85 K HA -0.151 4.170 4.320 0.001 0.000 0.209 85 K C -0.406 176.189 176.600 -0.010 0.000 1.048 85 K CA 1.678 57.963 56.287 -0.003 0.000 0.927 85 K CB -1.161 31.341 32.500 0.003 0.000 0.712 85 K HN 0.335 nan 8.250 nan 0.000 0.441 86 P HA -0.021 nan 4.420 nan 0.000 0.234 86 P C 1.152 178.400 177.300 -0.086 0.000 1.175 86 P CA 1.055 64.152 63.100 -0.004 0.000 0.801 86 P CB 0.308 32.065 31.700 0.094 0.000 0.891 87 L N -0.992 120.099 121.223 -0.220 0.000 2.500 87 L HA 0.234 4.574 4.340 0.001 0.000 0.219 87 L C 0.874 177.610 176.870 -0.222 0.000 1.057 87 L CA -0.060 54.536 54.840 -0.405 0.000 0.854 87 L CB -0.537 40.894 42.059 -1.046 0.000 1.078 87 L HN -0.102 nan 8.230 nan 0.000 0.480 88 D N 0.032 120.370 120.400 -0.105 0.000 2.417 88 D HA 0.016 4.657 4.640 0.001 0.000 0.250 88 D C 0.019 176.416 176.300 0.161 0.000 1.166 88 D CA 0.281 54.354 54.000 0.121 0.000 0.881 88 D CB 0.159 41.073 40.800 0.190 0.000 1.164 88 D HN 0.157 nan 8.370 nan 0.000 0.467 89 H N 1.306 120.452 119.070 0.128 0.000 2.756 89 H HA -0.153 4.403 4.556 0.001 0.000 0.315 89 H C -0.559 174.800 175.328 0.051 0.000 1.210 89 H CA 0.932 57.027 56.048 0.079 0.000 1.150 89 H CB -0.583 29.213 29.762 0.057 0.000 1.463 89 H HN 0.224 nan 8.280 nan 0.000 0.427 90 K N 0.565 121.006 120.400 0.068 0.000 2.444 90 K HA 0.402 4.723 4.320 0.001 0.000 0.252 90 K C -0.004 176.605 176.600 0.015 0.000 0.993 90 K CA -1.028 55.282 56.287 0.038 0.000 0.847 90 K CB 1.504 34.006 32.500 0.003 0.000 1.340 90 K HN 0.177 nan 8.250 nan 0.000 0.446 91 N N 2.597 121.300 118.700 0.005 0.000 2.485 91 N HA 0.152 4.892 4.740 0.001 0.000 0.243 91 N C 0.940 176.432 175.510 -0.030 0.000 0.987 91 N CA -0.072 52.973 53.050 -0.008 0.000 0.940 91 N CB 0.555 39.043 38.487 0.001 0.000 1.122 91 N HN 0.514 nan 8.380 nan 0.000 0.509 92 L N 1.970 123.144 121.223 -0.082 0.000 2.021 92 L HA -0.226 4.115 4.340 0.001 0.000 0.215 92 L C 1.325 178.159 176.870 -0.060 0.000 1.074 92 L CA 1.410 56.144 54.840 -0.176 0.000 0.760 92 L CB -0.232 41.550 42.059 -0.462 0.000 0.889 92 L HN 0.508 nan 8.230 nan 0.000 0.433 93 D N -0.202 120.180 120.400 -0.031 0.000 2.224 93 D HA -0.083 4.558 4.640 0.001 0.000 0.205 93 D C 2.226 178.560 176.300 0.056 0.000 0.965 93 D CA 1.165 55.192 54.000 0.045 0.000 0.852 93 D CB 0.182 40.994 40.800 0.020 0.000 0.947 93 D HN 0.410 nan 8.370 nan 0.000 0.494 94 L N 0.194 121.435 121.223 0.031 0.000 2.575 94 L HA 0.097 4.438 4.340 0.001 0.000 0.228 94 L C 1.214 178.105 176.870 0.034 0.000 1.075 94 L CA 0.386 55.243 54.840 0.030 0.000 0.867 94 L CB 0.420 42.488 42.059 0.015 0.000 1.097 94 L HN -0.241 nan 8.230 nan 0.000 0.485 95 D N -0.346 120.073 120.400 0.032 0.000 2.379 95 D HA 0.134 4.774 4.640 0.001 0.000 0.208 95 D C 0.152 176.480 176.300 0.046 0.000 1.065 95 D CA 0.533 54.552 54.000 0.032 0.000 0.848 95 D CB 1.533 42.345 40.800 0.020 0.000 0.949 95 D HN 0.004 nan 8.370 nan 0.000 0.509 96 V N 2.301 122.261 119.914 0.077 0.000 2.349 96 V HA 0.155 4.276 4.120 0.001 0.000 0.284 96 V C -1.635 174.544 176.094 0.142 0.000 1.014 96 V CA -1.404 60.962 62.300 0.110 0.000 0.826 96 V CB 2.061 33.966 31.823 0.136 0.000 1.009 96 V HN -0.215 nan 8.190 nan 0.000 0.431 97 P HA -0.255 nan 4.420 nan 0.000 0.218 97 P C 1.512 178.848 177.300 0.060 0.000 1.154 97 P CA 1.550 64.698 63.100 0.081 0.000 0.872 97 P CB 0.082 31.830 31.700 0.080 0.000 0.790 98 Y N -0.862 119.400 120.300 -0.063 0.000 2.241 98 Y HA -0.188 4.362 4.550 0.000 0.000 0.286 98 Y C 1.493 177.166 175.900 -0.379 0.000 1.166 98 Y CA 1.500 59.470 58.100 -0.216 0.000 1.203 98 Y CB -0.784 37.543 38.460 -0.222 0.000 0.977 98 Y HN -0.137 nan 8.280 nan 0.000 0.529 99 F N -0.720 119.250 119.950 0.033 0.000 2.732 99 F HA 0.287 4.815 4.527 0.000 0.000 0.303 99 F C 2.080 177.850 175.800 -0.049 0.000 1.110 99 F CA 0.325 58.307 58.000 -0.031 0.000 1.355 99 F CB -0.588 38.415 39.000 0.005 0.000 1.081 99 F HN 0.125 nan 8.300 nan 0.000 0.565 100 A N 0.478 123.330 122.820 0.053 0.000 1.930 100 A HA -0.170 4.150 4.320 0.001 0.000 0.217 100 A C 1.675 179.263 177.584 0.005 0.000 1.175 100 A CA 2.051 54.109 52.037 0.036 0.000 0.627 100 A CB -0.461 18.547 19.000 0.013 0.000 0.815 100 A HN 0.388 nan 8.150 nan 0.000 0.443 101 D N -1.958 118.404 120.400 -0.063 0.000 2.469 101 D HA 0.271 4.911 4.640 0.001 0.000 0.215 101 D C -0.205 176.037 176.300 -0.098 0.000 1.154 101 D CA -0.106 53.850 54.000 -0.074 0.000 0.832 101 D CB -0.095 40.648 40.800 -0.094 0.000 1.008 101 D HN 0.093 nan 8.370 nan 0.000 0.506 102 V N 1.011 120.863 119.914 -0.104 0.000 2.656 102 V HA 0.319 4.440 4.120 0.001 0.000 0.307 102 V C 0.184 176.380 176.094 0.170 0.000 1.051 102 V CA -1.147 61.116 62.300 -0.061 0.000 0.893 102 V CB 2.364 33.979 31.823 -0.346 0.000 0.999 102 V HN -0.072 nan 8.190 nan 0.000 0.426 103 V N 3.932 123.936 119.914 0.150 0.000 2.585 103 V HA 0.075 4.195 4.120 0.001 0.000 0.296 103 V C 1.177 177.416 176.094 0.243 0.000 1.035 103 V CA 0.303 62.682 62.300 0.132 0.000 1.084 103 V CB 1.566 33.435 31.823 0.077 0.000 0.953 103 V HN 1.088 nan 8.190 nan 0.000 0.483 104 S N 2.288 118.075 115.700 0.145 0.000 3.122 104 S HA 0.074 4.544 4.470 0.001 0.000 0.249 104 S C 0.646 175.332 174.600 0.143 0.000 1.334 104 S CA -0.314 57.888 58.200 0.004 0.000 1.251 104 S CB -1.068 61.921 63.200 -0.352 0.000 1.034 104 S HN 0.943 nan 8.310 nan 0.000 0.478 105 T N -1.276 113.389 114.554 0.186 0.000 2.748 105 T HA 0.155 4.505 4.350 0.001 0.000 0.304 105 T C 1.446 176.246 174.700 0.167 0.000 1.041 105 T CA -0.104 62.113 62.100 0.196 0.000 1.033 105 T CB 0.098 69.077 68.868 0.186 0.000 0.995 105 T HN 0.279 nan 8.240 nan 0.000 0.536 106 T N 0.813 115.456 114.554 0.149 0.000 2.759 106 T HA -0.107 4.243 4.350 0.001 0.000 0.269 106 T C 1.831 176.601 174.700 0.116 0.000 1.042 106 T CA 1.730 63.909 62.100 0.131 0.000 1.140 106 T CB -0.437 68.481 68.868 0.082 0.000 0.864 106 T HN 0.728 nan 8.240 nan 0.000 0.455 107 E N 1.469 121.727 120.200 0.097 0.000 2.038 107 E HA -0.112 4.238 4.350 0.001 0.000 0.195 107 E C 2.267 178.899 176.600 0.053 0.000 1.000 107 E CA 1.111 57.542 56.400 0.051 0.000 0.803 107 E CB -0.215 29.508 29.700 0.038 0.000 0.750 107 E HN 0.331 nan 8.360 nan 0.000 0.448 108 N N -0.212 118.581 118.700 0.154 0.000 2.396 108 N HA -0.073 4.668 4.740 0.001 0.000 0.180 108 N C 1.630 177.379 175.510 0.398 0.000 1.028 108 N CA 0.511 53.724 53.050 0.273 0.000 0.893 108 N CB 0.055 38.788 38.487 0.410 0.000 0.967 108 N HN 0.027 nan 8.380 nan 0.000 0.440 109 V N 1.236 121.346 119.914 0.325 0.000 2.379 109 V HA -0.099 4.021 4.120 0.001 0.000 0.245 109 V C 2.384 178.631 176.094 0.255 0.000 1.044 109 V CA 1.578 64.058 62.300 0.299 0.000 1.036 109 V CB -0.777 31.080 31.823 0.056 0.000 0.664 109 V HN 0.241 nan 8.190 nan 0.000 0.453 110 A N -0.109 122.821 122.820 0.184 0.000 1.877 110 A HA -0.168 4.152 4.320 0.001 0.000 0.216 110 A C 2.404 180.096 177.584 0.181 0.000 1.186 110 A CA 2.130 54.282 52.037 0.191 0.000 0.620 110 A CB -0.739 18.359 19.000 0.162 0.000 0.822 110 A HN 0.310 nan 8.150 nan 0.000 0.443 111 V N -1.255 118.645 119.914 -0.023 0.000 2.287 111 V HA -0.309 3.811 4.120 0.001 0.000 0.248 111 V C 2.376 178.473 176.094 0.005 0.000 1.053 111 V CA 2.250 64.454 62.300 -0.160 0.000 1.027 111 V CB -1.053 30.580 31.823 -0.317 0.000 0.646 111 V HN 0.737 nan 8.190 nan 0.000 0.447 112 Y N 0.478 120.650 120.300 -0.213 0.000 2.128 112 Y HA -0.268 4.282 4.550 0.000 0.000 0.284 112 Y C 2.235 178.013 175.900 -0.203 0.000 1.154 112 Y CA 1.999 59.809 58.100 -0.482 0.000 1.149 112 Y CB -0.233 37.902 38.460 -0.542 0.000 0.976 112 Y HN 0.200 nan 8.280 nan 0.000 0.505 113 I N -0.795 119.782 120.570 0.012 0.000 2.252 113 I HA -0.306 3.865 4.170 0.001 0.000 0.245 113 I C 2.503 178.590 176.117 -0.051 0.000 1.102 113 I CA 1.234 62.508 61.300 -0.042 0.000 1.385 113 I CB -0.673 37.406 38.000 0.132 0.000 1.064 113 I HN 0.522 nan 8.210 nan 0.000 0.414 114 W N 2.603 123.878 121.300 -0.041 0.000 2.317 114 W HA -0.242 4.418 4.660 0.001 0.000 0.318 114 W C 2.218 178.685 176.519 -0.087 0.000 1.227 114 W CA 1.960 59.308 57.345 0.004 0.000 1.269 114 W CB -0.385 29.203 29.460 0.214 0.000 1.155 114 W HN 0.206 nan 8.180 nan 0.000 0.484 115 E N 0.092 120.341 120.200 0.081 0.000 2.058 115 E HA -0.280 4.070 4.350 0.001 0.000 0.194 115 E C 1.815 178.264 176.600 -0.252 0.000 0.997 115 E CA 1.749 58.109 56.400 -0.067 0.000 0.801 115 E CB -0.525 29.107 29.700 -0.114 0.000 0.746 115 E HN 0.195 nan 8.360 nan 0.000 0.450 116 N N 0.746 119.207 118.700 -0.399 0.000 2.069 116 N HA -0.152 4.588 4.740 0.001 0.000 0.191 116 N C 1.878 177.224 175.510 -0.273 0.000 1.031 116 N CA 0.930 53.751 53.050 -0.382 0.000 0.852 116 N CB -0.304 37.881 38.487 -0.504 0.000 1.018 116 N HN 0.113 nan 8.380 nan 0.000 0.423 117 L N 0.642 121.688 121.223 -0.295 0.000 2.083 117 L HA -0.161 4.180 4.340 0.001 0.000 0.209 117 L C 2.261 178.912 176.870 -0.365 0.000 1.083 117 L CA 0.954 55.606 54.840 -0.312 0.000 0.752 117 L CB -0.366 41.479 42.059 -0.357 0.000 0.899 117 L HN 0.193 nan 8.230 nan 0.000 0.433 118 Q N 0.181 119.741 119.800 -0.401 0.000 2.170 118 Q HA -0.187 4.154 4.340 0.001 0.000 0.203 118 Q C 2.264 178.139 176.000 -0.208 0.000 0.976 118 Q CA 1.389 56.994 55.803 -0.330 0.000 0.858 118 Q CB -0.274 28.300 28.738 -0.273 0.000 0.907 118 Q HN 0.528 nan 8.270 nan 0.000 0.433 119 R N -0.255 120.141 120.500 -0.173 0.000 2.152 119 R HA -0.088 4.252 4.340 0.001 0.000 0.232 119 R C 1.698 177.936 176.300 -0.102 0.000 1.117 119 R CA 0.794 56.825 56.100 -0.114 0.000 0.981 119 R CB 0.008 30.250 30.300 -0.098 0.000 0.870 119 R HN 0.130 nan 8.270 nan 0.000 0.451 120 L N -0.363 120.775 121.223 -0.142 0.000 2.467 120 L HA 0.160 4.501 4.340 0.001 0.000 0.213 120 L C 0.745 177.455 176.870 -0.267 0.000 1.053 120 L CA 0.542 55.318 54.840 -0.106 0.000 0.847 120 L CB -0.183 41.877 42.059 0.003 0.000 1.075 120 L HN -0.029 nan 8.230 nan 0.000 0.479 121 L N 0.744 121.685 121.223 -0.470 0.000 2.452 121 L HA 0.208 4.548 4.340 0.001 0.000 0.267 121 L C -1.803 174.889 176.870 -0.298 0.000 1.188 121 L CA -1.762 52.720 54.840 -0.597 0.000 0.821 121 L CB -0.127 41.592 42.059 -0.566 0.000 1.102 121 L HN -0.094 nan 8.230 nan 0.000 0.470 122 P HA -0.000 nan 4.420 nan 0.000 0.267 122 P C -0.645 176.596 177.300 -0.099 0.000 1.200 122 P CA -0.336 62.703 63.100 -0.102 0.000 0.772 122 P CB 0.443 32.107 31.700 -0.060 0.000 0.855 123 V N 2.493 122.370 119.914 -0.061 0.000 2.694 123 V HA 0.187 4.307 4.120 0.001 0.000 0.306 123 V C 1.705 177.787 176.094 -0.021 0.000 1.054 123 V CA 1.710 63.985 62.300 -0.042 0.000 1.161 123 V CB -0.308 31.502 31.823 -0.021 0.000 0.916 123 V HN 1.039 nan 8.190 nan 0.000 0.490 124 G N 3.447 112.251 108.800 0.007 0.000 2.184 124 G HA2 -0.266 3.694 3.960 0.001 0.000 0.264 124 G HA3 -0.266 3.694 3.960 0.001 0.000 0.264 124 G C 0.955 175.922 174.900 0.111 0.000 0.975 124 G CA 0.682 45.821 45.100 0.066 0.000 0.642 124 G HN 1.331 nan 8.290 nan 0.000 0.536 125 A N -0.645 122.192 122.820 0.029 0.000 1.872 125 A HA 0.524 4.844 4.320 0.001 0.000 0.214 125 A C 1.368 178.997 177.584 0.075 0.000 1.187 125 A CA 1.516 53.581 52.037 0.048 0.000 0.614 125 A CB -0.084 18.876 19.000 -0.067 0.000 0.826 125 A HN 1.292 nan 8.150 nan 0.000 0.442 126 L N -0.826 120.336 121.223 -0.102 0.000 2.462 126 L HA 0.225 4.565 4.340 0.001 0.000 0.272 126 L C 0.569 177.388 176.870 -0.085 0.000 1.166 126 L CA 0.400 55.099 54.840 -0.236 0.000 0.880 126 L CB 0.517 42.170 42.059 -0.677 0.000 1.142 126 L HN 0.426 nan 8.230 nan 0.000 0.473 127 Y N 4.938 125.126 120.300 -0.185 0.000 2.609 127 Y HA 0.359 4.910 4.550 0.000 0.000 0.281 127 Y C 0.470 176.433 175.900 0.104 0.000 1.132 127 Y CA 0.344 58.316 58.100 -0.212 0.000 1.264 127 Y CB 0.418 38.587 38.460 -0.486 0.000 1.325 127 Y HN 0.624 nan 8.280 nan 0.000 0.514 128 K N 0.274 120.717 120.400 0.072 0.000 2.568 128 K HA 0.566 4.887 4.320 0.001 0.000 0.273 128 K C -2.338 174.385 176.600 0.205 0.000 0.951 128 K CA -0.744 55.593 56.287 0.084 0.000 0.854 128 K CB 2.183 34.628 32.500 -0.091 0.000 1.424 128 K HN -0.206 nan 8.250 nan 0.000 0.427 129 V N 3.342 123.413 119.914 0.263 0.000 2.443 129 V HA 0.381 4.501 4.120 0.001 0.000 0.293 129 V C -0.856 175.348 176.094 0.184 0.000 1.021 129 V CA -0.732 61.720 62.300 0.253 0.000 0.848 129 V CB 1.578 33.627 31.823 0.377 0.000 0.998 129 V HN 0.677 nan 8.190 nan 0.000 0.424 130 K N 4.220 124.709 120.400 0.149 0.000 2.307 130 K HA 0.760 5.080 4.320 0.001 0.000 0.263 130 K C -1.567 175.100 176.600 0.111 0.000 0.973 130 K CA -0.450 55.883 56.287 0.078 0.000 0.846 130 K CB 1.901 34.434 32.500 0.056 0.000 1.100 130 K HN 0.465 nan 8.250 nan 0.000 0.438 131 V N 5.513 125.457 119.914 0.050 0.000 2.409 131 V HA 0.303 4.423 4.120 0.001 0.000 0.291 131 V C -1.271 174.837 176.094 0.024 0.000 1.020 131 V CA -0.811 61.570 62.300 0.136 0.000 0.848 131 V CB 0.971 32.907 31.823 0.189 0.000 0.990 131 V HN 0.643 nan 8.190 nan 0.000 0.430 132 Y N 2.661 122.993 120.300 0.054 0.000 2.404 132 Y HA 0.293 4.844 4.550 0.000 0.000 0.344 132 Y C 1.267 177.094 175.900 -0.121 0.000 0.970 132 Y CA -0.401 57.685 58.100 -0.024 0.000 1.180 132 Y CB 1.253 39.692 38.460 -0.035 0.000 1.138 132 Y HN 0.739 nan 8.280 nan 0.000 0.510 133 E N 1.712 121.855 120.200 -0.095 0.000 2.076 133 E HA -0.060 4.290 4.350 0.001 0.000 0.190 133 E C 0.305 176.592 176.600 -0.522 0.000 0.979 133 E CA 1.222 57.327 56.400 -0.493 0.000 0.807 133 E CB 0.484 29.915 29.700 -0.448 0.000 0.761 133 E HN 0.747 nan 8.360 nan 0.000 0.454 134 T N -3.113 111.314 114.554 -0.210 0.000 2.778 134 T HA 0.173 4.523 4.350 0.001 0.000 0.293 134 T C 0.185 174.900 174.700 0.025 0.000 1.144 134 T CA -0.655 61.389 62.100 -0.092 0.000 1.010 134 T CB 1.048 69.887 68.868 -0.048 0.000 1.325 134 T HN -0.225 nan 8.240 nan 0.000 0.515 135 D N 0.323 120.742 120.400 0.031 0.000 2.264 135 D HA -0.025 4.616 4.640 0.001 0.000 0.208 135 D C 1.173 177.541 176.300 0.114 0.000 0.966 135 D CA 1.096 55.144 54.000 0.080 0.000 0.864 135 D CB -0.163 40.651 40.800 0.024 0.000 0.933 135 D HN 0.453 nan 8.370 nan 0.000 0.499 136 N N 0.220 118.954 118.700 0.058 0.000 2.325 136 N HA 0.009 4.749 4.740 0.001 0.000 0.182 136 N C -0.541 174.981 175.510 0.019 0.000 1.088 136 N CA 0.140 53.214 53.050 0.040 0.000 0.879 136 N CB 0.368 38.869 38.487 0.024 0.000 0.983 136 N HN 0.017 nan 8.380 nan 0.000 0.471 137 N N 0.709 119.410 118.700 0.003 0.000 2.483 137 N HA 0.394 5.134 4.740 0.001 0.000 0.267 137 N C -1.031 174.440 175.510 -0.064 0.000 0.998 137 N CA -0.217 52.816 53.050 -0.029 0.000 0.918 137 N CB 1.844 40.307 38.487 -0.039 0.000 1.215 137 N HN -0.001 nan 8.380 nan 0.000 0.500 138 I N 0.774 121.281 120.570 -0.104 0.000 2.647 138 I HA 0.504 4.674 4.170 0.001 0.000 0.295 138 I C -0.572 175.463 176.117 -0.137 0.000 1.078 138 I CA -1.121 60.047 61.300 -0.219 0.000 1.048 138 I CB 2.495 40.257 38.000 -0.398 0.000 1.239 138 I HN -0.060 nan 8.210 nan 0.000 0.421 139 V N 5.850 125.696 119.914 -0.114 0.000 2.588 139 V HA 0.456 4.577 4.120 0.001 0.000 0.304 139 V C -0.449 175.631 176.094 -0.023 0.000 1.042 139 V CA -0.713 61.564 62.300 -0.037 0.000 0.877 139 V CB 2.517 34.352 31.823 0.021 0.000 0.996 139 V HN 0.418 nan 8.190 nan 0.000 0.425 140 V N 5.158 125.069 119.914 -0.006 0.000 2.384 140 V HA 0.457 4.577 4.120 0.001 0.000 0.287 140 V C -1.224 174.900 176.094 0.051 0.000 1.020 140 V CA -0.637 61.666 62.300 0.004 0.000 0.850 140 V CB 1.589 33.388 31.823 -0.041 0.000 0.987 140 V HN 0.754 nan 8.190 nan 0.000 0.436 141 Y N 4.565 124.807 120.300 -0.096 0.000 2.350 141 Y HA 0.504 5.054 4.550 0.001 0.000 0.338 141 Y C 0.546 176.236 175.900 -0.350 0.000 0.961 141 Y CA -1.231 56.747 58.100 -0.204 0.000 1.100 141 Y CB 2.012 40.383 38.460 -0.149 0.000 1.179 141 Y HN 0.595 nan 8.280 nan 0.000 0.454 142 K N 3.727 123.407 120.400 -1.200 0.000 2.564 142 K HA 0.336 4.656 4.320 0.001 0.000 0.205 142 K C 0.740 176.275 176.600 -1.776 0.000 1.053 142 K CA 0.366 55.935 56.287 -1.197 0.000 1.072 142 K CB 0.724 32.801 32.500 -0.704 0.000 0.822 142 K HN 0.997 nan 8.250 nan 0.000 0.497 143 G N 1.561 108.638 108.800 -2.872 0.000 2.143 143 G HA2 -0.286 3.674 3.960 0.001 0.000 0.249 143 G HA3 -0.286 3.674 3.960 0.001 0.000 0.249 143 G C -0.167 174.233 174.900 -0.833 0.000 0.981 143 G CA 0.232 44.136 45.100 -1.993 0.000 0.665 143 G HN 0.412 nan 8.290 nan 0.000 0.528 144 E N 0.000 119.760 120.200 -0.734 0.000 2.725 144 E HA 0.000 4.350 4.350 0.001 0.000 0.291 144 E CA 0.000 56.229 56.400 -0.285 0.000 0.976 144 E CB 0.000 29.551 29.700 -0.248 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440