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 2j8s_1_D DATA FIRST_RESID 11 DATA SEQUENCE GSDLGKKLLE AARAGRDDEV RILMANGADV NAADVVGWTP LHLAAYWGHL DATA SEQUENCE EIVEVLLKNG ADVNAYDTLG STPLHLAAHF GHLEIVEVLL KNGADVNAKD DATA SEQUENCE DNGITPLHLA ANRGHLEIVE VLLKYGADVN AQDKFGKTAF DISINNGNED DATA SEQUENCE LAEILQ 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 11 G C 0.000 174.903 174.900 0.005 0.000 0.946 11 G CA 0.000 45.103 45.100 0.006 0.000 0.502 12 S N -0.741 114.963 115.700 0.007 0.000 2.600 12 S HA 0.613 5.083 4.470 0.001 0.000 0.300 12 S C 0.087 174.690 174.600 0.005 0.000 1.087 12 S CA -0.301 57.902 58.200 0.006 0.000 0.965 12 S CB 2.376 65.581 63.200 0.008 0.000 1.089 12 S HN 0.399 nan 8.310 nan 0.000 0.496 13 D N 1.073 121.475 120.400 0.003 0.000 2.088 13 D HA -0.069 4.572 4.640 0.001 0.000 0.191 13 D C 1.730 178.031 176.300 0.002 0.000 0.992 13 D CA 1.493 55.494 54.000 0.002 0.000 0.831 13 D CB -0.359 40.441 40.800 0.001 0.000 0.973 13 D HN 0.508 nan 8.370 nan 0.000 0.447 14 L N 0.404 121.628 121.223 0.003 0.000 2.418 14 L HA 0.113 4.453 4.340 0.001 0.000 0.218 14 L C 2.441 179.315 176.870 0.007 0.000 1.125 14 L CA 0.537 55.379 54.840 0.003 0.000 0.835 14 L CB -0.441 41.619 42.059 0.002 0.000 0.953 14 L HN 0.066 nan 8.230 nan 0.000 0.454 15 G N 0.298 109.104 108.800 0.010 0.000 2.440 15 G HA2 -0.291 3.669 3.960 0.001 0.000 0.218 15 G HA3 -0.291 3.669 3.960 0.001 0.000 0.218 15 G C 1.712 176.624 174.900 0.020 0.000 1.154 15 G CA 0.486 45.596 45.100 0.017 0.000 0.767 15 G HN 0.110 nan 8.290 nan 0.000 0.552 16 K N 1.132 121.541 120.400 0.014 0.000 2.032 16 K HA -0.113 4.207 4.320 0.001 0.000 0.209 16 K C 2.420 179.026 176.600 0.010 0.000 1.048 16 K CA 1.553 57.848 56.287 0.013 0.000 0.927 16 K CB -0.371 32.133 32.500 0.006 0.000 0.712 16 K HN 0.312 nan 8.250 nan 0.000 0.441 17 K N 0.407 120.810 120.400 0.005 0.000 2.057 17 K HA -0.149 4.171 4.320 0.001 0.000 0.207 17 K C 2.141 178.744 176.600 0.004 0.000 1.049 17 K CA 1.138 57.425 56.287 -0.000 0.000 0.931 17 K CB -0.234 32.264 32.500 -0.003 0.000 0.714 17 K HN 0.063 nan 8.250 nan 0.000 0.440 18 L N 1.486 122.716 121.223 0.011 0.000 2.141 18 L HA -0.086 4.254 4.340 0.001 0.000 0.209 18 L C 1.820 178.710 176.870 0.034 0.000 1.094 18 L CA 1.364 56.215 54.840 0.018 0.000 0.763 18 L CB -0.269 41.803 42.059 0.021 0.000 0.908 18 L HN 0.111 nan 8.230 nan 0.000 0.437 19 L N -0.748 120.500 121.223 0.042 0.000 2.046 19 L HA -0.148 4.193 4.340 0.001 0.000 0.208 19 L C 2.573 179.478 176.870 0.058 0.000 1.077 19 L CA 1.015 55.896 54.840 0.068 0.000 0.747 19 L CB -0.590 41.511 42.059 0.069 0.000 0.896 19 L HN 0.250 nan 8.230 nan 0.000 0.432 20 E N 0.025 120.240 120.200 0.024 0.000 2.152 20 E HA -0.125 4.226 4.350 0.001 0.000 0.192 20 E C 2.236 178.821 176.600 -0.025 0.000 0.983 20 E CA 1.147 57.544 56.400 -0.005 0.000 0.818 20 E CB -0.189 29.499 29.700 -0.020 0.000 0.758 20 E HN 0.438 nan 8.360 nan 0.000 0.467 21 A N 1.536 124.347 122.820 -0.015 0.000 1.858 21 A HA -0.097 4.223 4.320 0.001 0.000 0.216 21 A C 2.416 179.982 177.584 -0.030 0.000 1.190 21 A CA 2.126 54.143 52.037 -0.033 0.000 0.617 21 A CB -0.683 18.303 19.000 -0.022 0.000 0.827 21 A HN 0.262 nan 8.150 nan 0.000 0.443 22 A N -0.777 122.060 122.820 0.028 0.000 2.019 22 A HA -0.133 4.187 4.320 0.001 0.000 0.219 22 A C 2.227 179.910 177.584 0.164 0.000 1.164 22 A CA 1.437 53.530 52.037 0.093 0.000 0.644 22 A CB -0.441 18.639 19.000 0.133 0.000 0.805 22 A HN 0.542 nan 8.150 nan 0.000 0.449 23 R N -0.725 119.816 120.500 0.068 0.000 2.064 23 R HA -0.078 4.262 4.340 0.001 0.000 0.228 23 R C 2.415 178.591 176.300 -0.206 0.000 1.144 23 R CA 1.372 57.419 56.100 -0.088 0.000 0.932 23 R CB -0.439 29.762 30.300 -0.165 0.000 0.833 23 R HN 0.475 nan 8.270 nan 0.000 0.429 24 A N -0.255 122.442 122.820 -0.204 0.000 2.168 24 A HA 0.079 4.399 4.320 0.001 0.000 0.215 24 A C 1.352 178.729 177.584 -0.345 0.000 1.152 24 A CA 1.133 53.035 52.037 -0.224 0.000 0.716 24 A CB -0.285 18.605 19.000 -0.183 0.000 0.794 24 A HN 0.598 nan 8.150 nan 0.000 0.465 25 G N -0.726 107.780 108.800 -0.491 0.000 2.147 25 G HA2 -0.274 3.687 3.960 0.001 0.000 0.244 25 G HA3 -0.274 3.687 3.960 0.001 0.000 0.244 25 G C 0.223 174.868 174.900 -0.424 0.000 1.005 25 G CA 0.147 44.686 45.100 -0.936 0.000 0.713 25 G HN 0.593 nan 8.290 nan 0.000 0.515 26 R N 0.763 121.117 120.500 -0.243 0.000 3.152 26 R HA 0.116 4.456 4.340 0.001 0.000 0.209 26 R C 1.095 177.327 176.300 -0.113 0.000 1.649 26 R CA 0.096 56.106 56.100 -0.149 0.000 1.185 26 R CB 0.035 30.272 30.300 -0.106 0.000 1.258 26 R HN 0.329 nan 8.270 nan 0.000 0.656 27 D N 1.673 122.003 120.400 -0.115 0.000 2.154 27 D HA -0.258 4.382 4.640 0.001 0.000 0.190 27 D C 1.251 177.521 176.300 -0.049 0.000 1.003 27 D CA 1.780 55.736 54.000 -0.073 0.000 0.849 27 D CB 0.090 40.853 40.800 -0.061 0.000 0.942 27 D HN 0.458 nan 8.370 nan 0.000 0.446 28 D N 0.431 120.803 120.400 -0.047 0.000 2.104 28 D HA -0.166 4.474 4.640 0.001 0.000 0.194 28 D C 1.973 178.255 176.300 -0.031 0.000 0.994 28 D CA 1.315 55.294 54.000 -0.034 0.000 0.830 28 D CB -0.053 40.728 40.800 -0.032 0.000 0.959 28 D HN 0.285 nan 8.370 nan 0.000 0.452 29 E N -0.494 119.684 120.200 -0.037 0.000 2.077 29 E HA -0.159 4.191 4.350 0.001 0.000 0.193 29 E C 2.104 178.689 176.600 -0.024 0.000 0.989 29 E CA 0.965 57.346 56.400 -0.030 0.000 0.800 29 E CB 0.043 29.721 29.700 -0.036 0.000 0.746 29 E HN 0.137 nan 8.360 nan 0.000 0.452 30 V N 1.682 121.579 119.914 -0.028 0.000 2.332 30 V HA -0.261 3.859 4.120 0.001 0.000 0.248 30 V C 2.692 178.779 176.094 -0.012 0.000 1.055 30 V CA 1.983 64.273 62.300 -0.017 0.000 1.038 30 V CB -0.686 31.127 31.823 -0.017 0.000 0.651 30 V HN 0.315 nan 8.190 nan 0.000 0.450 31 R N 0.128 120.619 120.500 -0.015 0.000 2.081 31 R HA -0.107 4.234 4.340 0.001 0.000 0.235 31 R C 2.151 178.445 176.300 -0.010 0.000 1.131 31 R CA 1.841 57.934 56.100 -0.011 0.000 0.960 31 R CB -0.450 29.842 30.300 -0.013 0.000 0.856 31 R HN 0.506 nan 8.270 nan 0.000 0.436 32 I N 0.836 121.399 120.570 -0.012 0.000 2.315 32 I HA -0.274 3.897 4.170 0.001 0.000 0.248 32 I C 2.309 178.421 176.117 -0.008 0.000 1.117 32 I CA 0.889 62.183 61.300 -0.010 0.000 1.404 32 I CB -0.202 37.790 38.000 -0.012 0.000 1.071 32 I HN 0.144 nan 8.210 nan 0.000 0.419 33 L N -0.234 120.985 121.223 -0.008 0.000 2.191 33 L HA -0.200 4.141 4.340 0.001 0.000 0.212 33 L C 2.601 179.470 176.870 -0.002 0.000 1.103 33 L CA 0.854 55.692 54.840 -0.004 0.000 0.769 33 L CB -0.268 41.788 42.059 -0.004 0.000 0.908 33 L HN 0.288 nan 8.230 nan 0.000 0.438 34 M N -0.917 118.682 119.600 -0.002 0.000 2.156 34 M HA -0.077 4.404 4.480 0.001 0.000 0.264 34 M C 2.529 178.828 176.300 -0.001 0.000 1.067 34 M CA 1.638 56.938 55.300 -0.000 0.000 1.131 34 M CB -1.216 31.383 32.600 -0.001 0.000 1.368 34 M HN 0.241 nan 8.290 nan 0.000 0.416 35 A N 0.425 123.244 122.820 -0.002 0.000 2.125 35 A HA -0.128 4.192 4.320 0.001 0.000 0.219 35 A C 1.711 179.294 177.584 -0.002 0.000 1.156 35 A CA 1.395 53.431 52.037 -0.002 0.000 0.671 35 A CB -0.911 18.087 19.000 -0.004 0.000 0.794 35 A HN 0.694 nan 8.150 nan 0.000 0.459 36 N N -1.483 117.216 118.700 -0.002 0.000 2.205 36 N HA 0.247 4.987 4.740 0.001 0.000 0.201 36 N C 0.837 176.347 175.510 -0.000 0.000 1.128 36 N CA 0.368 53.417 53.050 -0.001 0.000 0.867 36 N CB 0.496 38.982 38.487 -0.002 0.000 0.996 36 N HN 0.539 nan 8.380 nan 0.000 0.503 37 G N 1.462 110.263 108.800 0.001 0.000 2.137 37 G HA2 -0.294 3.666 3.960 0.001 0.000 0.237 37 G HA3 -0.294 3.666 3.960 0.001 0.000 0.237 37 G C 0.213 175.115 174.900 0.003 0.000 1.002 37 G CA 0.055 45.156 45.100 0.002 0.000 0.702 37 G HN 0.473 nan 8.290 nan 0.000 0.515 38 A N 0.374 123.196 122.820 0.004 0.000 2.537 38 A HA 0.421 4.741 4.320 0.001 0.000 0.260 38 A C 0.758 178.347 177.584 0.009 0.000 1.082 38 A CA 0.826 52.867 52.037 0.006 0.000 0.765 38 A CB 0.099 19.103 19.000 0.006 0.000 1.019 38 A HN 0.786 nan 8.150 nan 0.000 0.507 39 D N 2.719 123.124 120.400 0.009 0.000 2.659 39 D HA 0.005 4.646 4.640 0.001 0.000 0.264 39 D C 1.419 177.728 176.300 0.016 0.000 1.329 39 D CA 0.902 54.909 54.000 0.011 0.000 0.963 39 D CB 0.211 41.017 40.800 0.011 0.000 1.136 39 D HN 0.587 nan 8.370 nan 0.000 0.554 40 V N 1.637 121.559 119.914 0.014 0.000 3.330 40 V HA -0.122 3.999 4.120 0.001 0.000 0.273 40 V C 1.303 177.410 176.094 0.021 0.000 1.179 40 V CA 1.336 63.646 62.300 0.017 0.000 1.174 40 V CB -0.746 31.083 31.823 0.010 0.000 0.794 40 V HN 0.398 nan 8.190 nan 0.000 0.527 41 N N 0.455 119.166 118.700 0.018 0.000 2.238 41 N HA 0.479 5.220 4.740 0.001 0.000 0.222 41 N C 0.573 176.099 175.510 0.027 0.000 1.133 41 N CA 0.518 53.579 53.050 0.018 0.000 0.854 41 N CB 0.372 38.863 38.487 0.006 0.000 1.041 41 N HN 0.722 nan 8.380 nan 0.000 0.510 42 A N 0.242 123.083 122.820 0.034 0.000 2.366 42 A HA 0.717 5.038 4.320 0.001 0.000 0.250 42 A C 0.044 177.663 177.584 0.058 0.000 1.099 42 A CA 0.146 52.205 52.037 0.038 0.000 0.794 42 A CB 0.248 19.270 19.000 0.037 0.000 1.056 42 A HN 0.324 nan 8.150 nan 0.000 0.499 43 A N 0.439 123.292 122.820 0.055 0.000 2.594 43 A HA 0.591 4.911 4.320 0.001 0.000 0.296 43 A C -0.790 176.828 177.584 0.056 0.000 1.061 43 A CA -0.228 51.854 52.037 0.074 0.000 0.689 43 A CB 0.775 19.812 19.000 0.061 0.000 1.280 43 A HN 1.036 nan 8.150 nan 0.000 0.406 44 D N 0.447 120.887 120.400 0.067 0.000 2.447 44 D HA 0.292 4.932 4.640 0.001 0.000 0.265 44 D C 1.590 177.887 176.300 -0.005 0.000 1.250 44 D CA 0.305 54.318 54.000 0.020 0.000 1.046 44 D CB -0.197 40.601 40.800 -0.003 0.000 1.095 44 D HN 0.969 nan 8.370 nan 0.000 0.555 45 V N -1.792 118.100 119.914 -0.037 0.000 2.720 45 V HA -0.159 3.961 4.120 0.001 0.000 0.256 45 V C 1.743 177.806 176.094 -0.053 0.000 1.082 45 V CA 1.842 64.117 62.300 -0.042 0.000 1.101 45 V CB -1.253 30.539 31.823 -0.053 0.000 0.693 45 V HN 0.571 nan 8.190 nan 0.000 0.479 46 V N -2.393 117.467 119.914 -0.091 0.000 3.621 46 V HA 0.744 4.864 4.120 0.001 0.000 0.285 46 V C 1.630 177.740 176.094 0.028 0.000 1.346 46 V CA 0.606 62.847 62.300 -0.098 0.000 1.104 46 V CB -0.672 30.972 31.823 -0.298 0.000 0.913 46 V HN 1.209 nan 8.190 nan 0.000 0.432 47 G N -1.258 107.577 108.800 0.058 0.000 2.141 47 G HA2 -0.279 3.682 3.960 0.001 0.000 0.231 47 G HA3 -0.279 3.682 3.960 0.001 0.000 0.231 47 G C -0.069 174.892 174.900 0.103 0.000 0.984 47 G CA 0.030 45.180 45.100 0.084 0.000 0.660 47 G HN 0.581 nan 8.290 nan 0.000 0.525 48 W N 2.059 123.197 121.300 -0.270 0.000 2.253 48 W HA 0.423 5.083 4.660 0.000 0.000 0.322 48 W C 1.201 177.714 176.519 -0.010 0.000 1.342 48 W CA 0.457 57.602 57.345 -0.334 0.000 1.218 48 W CB 0.916 30.278 29.460 -0.163 0.000 1.205 48 W HN 0.327 nan 8.180 nan 0.000 0.551 49 T N 0.874 115.686 114.554 0.430 0.000 2.944 49 T HA 0.273 4.624 4.350 0.001 0.000 0.284 49 T C -1.953 172.883 174.700 0.226 0.000 1.010 49 T CA -1.914 60.366 62.100 0.300 0.000 1.025 49 T CB 1.756 70.770 68.868 0.244 0.000 1.079 49 T HN 0.102 nan 8.240 nan 0.000 0.516 50 P HA -0.102 nan 4.420 nan 0.000 0.217 50 P C 1.543 178.912 177.300 0.114 0.000 1.148 50 P CA 0.466 63.643 63.100 0.128 0.000 0.834 50 P CB -0.013 31.736 31.700 0.081 0.000 0.783 51 L N -1.487 119.770 121.223 0.057 0.000 2.027 51 L HA -0.159 4.182 4.340 0.001 0.000 0.206 51 L C 2.181 179.032 176.870 -0.033 0.000 1.074 51 L CA 2.005 56.837 54.840 -0.014 0.000 0.745 51 L CB -1.393 40.606 42.059 -0.099 0.000 0.898 51 L HN 0.020 nan 8.230 nan 0.000 0.433 52 H N -1.307 117.707 119.070 -0.094 0.000 2.289 52 H HA -0.192 4.364 4.556 0.000 0.000 0.296 52 H C 2.053 177.308 175.328 -0.121 0.000 1.091 52 H CA 2.098 57.972 56.048 -0.290 0.000 1.274 52 H CB -0.171 29.179 29.762 -0.686 0.000 1.364 52 H HN 0.154 nan 8.280 nan 0.000 0.490 53 L N 0.335 121.704 121.223 0.244 0.000 1.955 53 L HA -0.208 4.132 4.340 0.001 0.000 0.213 53 L C 2.750 179.886 176.870 0.443 0.000 1.072 53 L CA 1.859 56.974 54.840 0.458 0.000 0.755 53 L CB -1.727 40.609 42.059 0.462 0.000 0.888 53 L HN 0.382 nan 8.230 nan 0.000 0.432 54 A N -0.272 122.728 122.820 0.299 0.000 1.927 54 A HA -0.230 4.091 4.320 0.001 0.000 0.220 54 A C 2.494 180.143 177.584 0.108 0.000 1.185 54 A CA 2.382 54.562 52.037 0.238 0.000 0.639 54 A CB -0.724 18.376 19.000 0.166 0.000 0.820 54 A HN 0.482 nan 8.150 nan 0.000 0.451 55 A N -1.738 121.137 122.820 0.092 0.000 1.873 55 A HA -0.024 4.297 4.320 0.001 0.000 0.215 55 A C 2.130 179.784 177.584 0.117 0.000 1.186 55 A CA 1.576 53.651 52.037 0.064 0.000 0.616 55 A CB -0.848 18.179 19.000 0.045 0.000 0.823 55 A HN 0.706 nan 8.150 nan 0.000 0.442 56 Y N -0.677 119.610 120.300 -0.022 0.000 2.053 56 Y HA -0.276 4.274 4.550 0.001 0.000 0.277 56 Y C 1.935 177.639 175.900 -0.326 0.000 1.159 56 Y CA 2.143 60.139 58.100 -0.173 0.000 1.125 56 Y CB -0.600 37.707 38.460 -0.256 0.000 0.969 56 Y HN 0.438 nan 8.280 nan 0.000 0.492 57 W N 0.399 121.639 121.300 -0.100 0.000 2.961 57 W HA 0.227 4.887 4.660 0.000 0.000 0.240 57 W C 1.596 177.625 176.519 -0.817 0.000 1.305 57 W CA 0.854 57.956 57.345 -0.405 0.000 1.465 57 W CB -0.459 28.832 29.460 -0.283 0.000 1.135 57 W HN 0.376 nan 8.180 nan 0.000 0.688 58 G N 0.830 109.158 108.800 -0.787 0.000 2.246 58 G HA2 -0.285 3.676 3.960 0.001 0.000 0.273 58 G HA3 -0.285 3.676 3.960 0.001 0.000 0.273 58 G C -0.274 174.320 174.900 -0.510 0.000 1.055 58 G CA -0.269 44.166 45.100 -1.110 0.000 0.851 58 G HN 0.412 nan 8.290 nan 0.000 0.500 59 H N -0.214 118.787 119.070 -0.115 0.000 2.741 59 H HA 0.323 4.880 4.556 0.000 0.000 0.261 59 H C 1.470 176.774 175.328 -0.040 0.000 1.365 59 H CA -0.425 55.593 56.048 -0.048 0.000 1.266 59 H CB 0.997 30.759 29.762 -0.001 0.000 1.485 59 H HN 0.239 nan 8.280 nan 0.000 0.529 60 L N 2.690 123.945 121.223 0.053 0.000 1.990 60 L HA -0.230 4.110 4.340 0.001 0.000 0.213 60 L C 1.728 178.618 176.870 0.033 0.000 1.072 60 L CA 1.927 56.783 54.840 0.027 0.000 0.755 60 L CB -0.066 42.002 42.059 0.016 0.000 0.889 60 L HN 0.375 nan 8.230 nan 0.000 0.432 61 E N -0.096 120.124 120.200 0.034 0.000 2.049 61 E HA -0.235 4.116 4.350 0.001 0.000 0.198 61 E C 2.188 178.800 176.600 0.021 0.000 1.007 61 E CA 2.105 58.516 56.400 0.020 0.000 0.809 61 E CB -0.452 29.253 29.700 0.008 0.000 0.749 61 E HN 0.588 nan 8.360 nan 0.000 0.450 62 I N 0.166 120.756 120.570 0.033 0.000 2.454 62 I HA -0.225 3.945 4.170 0.001 0.000 0.254 62 I C 1.893 178.032 176.117 0.037 0.000 1.156 62 I CA 0.529 61.850 61.300 0.034 0.000 1.433 62 I CB -0.108 37.923 38.000 0.052 0.000 1.082 62 I HN 0.017 nan 8.210 nan 0.000 0.432 63 V N 0.594 120.532 119.914 0.039 0.000 2.379 63 V HA -0.222 3.898 4.120 0.001 0.000 0.245 63 V C 2.293 178.391 176.094 0.007 0.000 1.044 63 V CA 1.718 64.031 62.300 0.021 0.000 1.036 63 V CB -0.523 31.308 31.823 0.013 0.000 0.664 63 V HN 0.413 nan 8.190 nan 0.000 0.453 64 E N -0.104 120.102 120.200 0.008 0.000 2.077 64 E HA -0.166 4.185 4.350 0.001 0.000 0.193 64 E C 2.256 178.858 176.600 0.003 0.000 0.989 64 E CA 1.440 57.843 56.400 0.004 0.000 0.800 64 E CB -0.175 29.528 29.700 0.006 0.000 0.746 64 E HN 0.434 nan 8.360 nan 0.000 0.452 65 V N 1.579 121.496 119.914 0.006 0.000 2.270 65 V HA -0.260 3.860 4.120 0.001 0.000 0.245 65 V C 2.358 178.455 176.094 0.004 0.000 1.043 65 V CA 1.479 63.782 62.300 0.004 0.000 1.014 65 V CB -0.493 31.332 31.823 0.004 0.000 0.645 65 V HN 0.267 nan 8.190 nan 0.000 0.447 66 L N -0.609 120.618 121.223 0.007 0.000 2.043 66 L HA -0.243 4.098 4.340 0.001 0.000 0.212 66 L C 2.444 179.313 176.870 -0.002 0.000 1.075 66 L CA 1.652 56.495 54.840 0.005 0.000 0.752 66 L CB -0.637 41.427 42.059 0.009 0.000 0.891 66 L HN 0.315 nan 8.230 nan 0.000 0.432 67 L N -0.498 120.722 121.223 -0.006 0.000 2.083 67 L HA -0.215 4.126 4.340 0.001 0.000 0.209 67 L C 2.545 179.412 176.870 -0.005 0.000 1.083 67 L CA 1.289 56.123 54.840 -0.010 0.000 0.752 67 L CB -0.446 41.605 42.059 -0.014 0.000 0.899 67 L HN 0.217 nan 8.230 nan 0.000 0.433 68 K N -0.141 120.257 120.400 -0.002 0.000 2.283 68 K HA -0.070 4.250 4.320 0.001 0.000 0.202 68 K C 0.834 177.434 176.600 -0.000 0.000 1.048 68 K CA 0.710 56.996 56.287 -0.000 0.000 0.948 68 K CB 0.023 32.523 32.500 0.001 0.000 0.742 68 K HN 0.286 nan 8.250 nan 0.000 0.458 69 N N 0.104 118.803 118.700 -0.000 0.000 2.546 69 N HA 0.056 4.797 4.740 0.001 0.000 0.286 69 N C -0.012 175.498 175.510 -0.000 0.000 1.259 69 N CA 0.429 53.479 53.050 0.000 0.000 0.939 69 N CB 1.377 39.865 38.487 0.002 0.000 1.243 69 N HN 0.303 nan 8.380 nan 0.000 0.511 70 G N 0.516 109.315 108.800 -0.002 0.000 2.148 70 G HA2 -0.317 3.643 3.960 0.001 0.000 0.254 70 G HA3 -0.317 3.643 3.960 0.001 0.000 0.254 70 G C 0.371 175.267 174.900 -0.006 0.000 0.981 70 G CA 0.223 45.321 45.100 -0.003 0.000 0.670 70 G HN 0.583 nan 8.290 nan 0.000 0.528 71 A N 0.135 122.950 122.820 -0.009 0.000 2.511 71 A HA 0.439 4.759 4.320 0.001 0.000 0.242 71 A C 0.588 178.157 177.584 -0.025 0.000 1.069 71 A CA 0.666 52.694 52.037 -0.016 0.000 0.763 71 A CB 0.317 19.306 19.000 -0.019 0.000 1.001 71 A HN 0.495 nan 8.150 nan 0.000 0.498 72 D N 2.612 122.994 120.400 -0.031 0.000 2.346 72 D HA 0.044 4.684 4.640 0.001 0.000 0.260 72 D C 0.873 177.137 176.300 -0.059 0.000 1.252 72 D CA 0.150 54.129 54.000 -0.034 0.000 0.895 72 D CB 1.057 41.836 40.800 -0.034 0.000 1.097 72 D HN 0.187 nan 8.370 nan 0.000 0.489 73 V N 4.555 124.440 119.914 -0.048 0.000 3.444 73 V HA -0.039 4.081 4.120 0.001 0.000 0.271 73 V C 0.566 176.621 176.094 -0.065 0.000 1.188 73 V CA 1.032 63.293 62.300 -0.065 0.000 1.168 73 V CB -0.424 31.371 31.823 -0.047 0.000 0.810 73 V HN 0.512 nan 8.190 nan 0.000 0.500 74 N N 0.498 119.178 118.700 -0.034 0.000 2.377 74 N HA 0.326 5.066 4.740 0.001 0.000 0.259 74 N C 0.188 175.736 175.510 0.064 0.000 1.332 74 N CA 0.449 53.508 53.050 0.017 0.000 0.877 74 N CB 1.110 39.629 38.487 0.053 0.000 1.299 74 N HN 0.408 nan 8.380 nan 0.000 0.501 75 A N 1.038 123.839 122.820 -0.032 0.000 2.445 75 A HA 0.376 4.697 4.320 0.001 0.000 0.242 75 A C -0.406 177.243 177.584 0.107 0.000 1.075 75 A CA 0.182 52.197 52.037 -0.037 0.000 0.777 75 A CB -0.154 18.814 19.000 -0.054 0.000 1.013 75 A HN 0.332 nan 8.150 nan 0.000 0.493 76 Y N -0.292 120.110 120.300 0.170 0.000 2.545 76 Y HA 0.635 5.185 4.550 0.000 0.000 0.348 76 Y C -0.275 175.712 175.900 0.146 0.000 1.002 76 Y CA -1.727 56.493 58.100 0.200 0.000 1.039 76 Y CB 0.693 39.215 38.460 0.103 0.000 1.271 76 Y HN 0.746 nan 8.280 nan 0.000 0.467 77 D N -0.775 119.770 120.400 0.242 0.000 2.447 77 D HA 0.190 4.830 4.640 0.001 0.000 0.265 77 D C 0.802 177.250 176.300 0.245 0.000 1.250 77 D CA -0.384 53.717 54.000 0.167 0.000 1.046 77 D CB 0.349 41.351 40.800 0.336 0.000 1.095 77 D HN 0.629 nan 8.370 nan 0.000 0.555 78 T N -0.688 113.970 114.554 0.174 0.000 2.897 78 T HA -0.081 4.269 4.350 0.001 0.000 0.271 78 T C 1.060 175.833 174.700 0.120 0.000 1.084 78 T CA 0.881 63.058 62.100 0.129 0.000 1.123 78 T CB -0.208 68.699 68.868 0.065 0.000 0.865 78 T HN 0.179 nan 8.240 nan 0.000 0.496 79 L N -0.230 121.070 121.223 0.129 0.000 2.769 79 L HA 0.426 4.766 4.340 0.001 0.000 0.240 79 L C 1.593 178.483 176.870 0.034 0.000 1.163 79 L CA 0.371 55.253 54.840 0.069 0.000 0.962 79 L CB -0.116 41.978 42.059 0.059 0.000 1.258 79 L HN 0.343 nan 8.230 nan 0.000 0.513 80 G N -0.948 107.908 108.800 0.093 0.000 2.136 80 G HA2 -0.266 3.695 3.960 0.001 0.000 0.242 80 G HA3 -0.266 3.695 3.960 0.001 0.000 0.242 80 G C 0.474 175.343 174.900 -0.051 0.000 0.989 80 G CA 0.429 45.528 45.100 -0.002 0.000 0.682 80 G HN 0.336 nan 8.290 nan 0.000 0.522 81 S N 0.368 116.058 115.700 -0.015 0.000 2.541 81 S HA 0.767 5.237 4.470 0.001 0.000 0.283 81 S C 0.717 175.392 174.600 0.126 0.000 1.196 81 S CA 0.590 58.676 58.200 -0.189 0.000 1.062 81 S CB 0.987 64.097 63.200 -0.150 0.000 1.009 81 S HN 1.136 nan 8.310 nan 0.000 0.502 82 T N 2.463 117.203 114.554 0.310 0.000 2.948 82 T HA 0.514 4.864 4.350 0.001 0.000 0.285 82 T C -2.288 172.447 174.700 0.058 0.000 1.019 82 T CA -1.945 60.299 62.100 0.240 0.000 1.013 82 T CB 0.985 69.998 68.868 0.241 0.000 1.117 82 T HN 0.232 nan 8.240 nan 0.000 0.533 83 P HA -0.035 nan 4.420 nan 0.000 0.219 83 P C 1.520 178.796 177.300 -0.040 0.000 1.146 83 P CA 0.282 63.256 63.100 -0.210 0.000 0.808 83 P CB 0.001 31.514 31.700 -0.313 0.000 0.779 84 L N -1.596 119.604 121.223 -0.039 0.000 2.156 84 L HA -0.130 4.210 4.340 0.001 0.000 0.208 84 L C 2.099 178.961 176.870 -0.014 0.000 1.095 84 L CA 1.942 56.750 54.840 -0.053 0.000 0.770 84 L CB -1.243 40.745 42.059 -0.118 0.000 0.914 84 L HN 0.011 nan 8.230 nan 0.000 0.439 85 H N -1.540 117.543 119.070 0.022 0.000 2.267 85 H HA -0.177 4.379 4.556 0.001 0.000 0.297 85 H C 1.995 177.404 175.328 0.135 0.000 1.080 85 H CA 2.211 58.294 56.048 0.058 0.000 1.278 85 H CB -0.147 29.648 29.762 0.055 0.000 1.365 85 H HN 0.173 nan 8.280 nan 0.000 0.489 86 L N 0.421 121.829 121.223 0.309 0.000 1.970 86 L HA -0.207 4.133 4.340 0.001 0.000 0.212 86 L C 2.647 179.727 176.870 0.350 0.000 1.071 86 L CA 1.943 57.022 54.840 0.397 0.000 0.751 86 L CB -1.329 40.911 42.059 0.301 0.000 0.889 86 L HN 0.365 nan 8.230 nan 0.000 0.432 87 A N -0.768 122.180 122.820 0.215 0.000 1.873 87 A HA -0.253 4.067 4.320 0.001 0.000 0.218 87 A C 2.482 180.099 177.584 0.055 0.000 1.193 87 A CA 2.559 54.700 52.037 0.174 0.000 0.629 87 A CB -1.208 17.854 19.000 0.102 0.000 0.826 87 A HN 0.453 nan 8.150 nan 0.000 0.447 88 A N -1.323 121.528 122.820 0.052 0.000 1.873 88 A HA -0.266 4.054 4.320 0.001 0.000 0.218 88 A C 2.114 179.741 177.584 0.073 0.000 1.193 88 A CA 2.359 54.410 52.037 0.024 0.000 0.629 88 A CB -1.040 17.976 19.000 0.027 0.000 0.826 88 A HN 0.728 nan 8.150 nan 0.000 0.447 89 H N -1.537 117.528 119.070 -0.008 0.000 2.387 89 H HA -0.088 4.469 4.556 0.001 0.000 0.299 89 H C 0.664 175.806 175.328 -0.310 0.000 1.099 89 H CA 1.366 57.349 56.048 -0.109 0.000 1.315 89 H CB -0.312 29.380 29.762 -0.117 0.000 1.380 89 H HN 0.462 nan 8.280 nan 0.000 0.513 90 F N -0.703 119.116 119.950 -0.218 0.000 2.668 90 F HA 0.282 4.809 4.527 0.000 0.000 0.297 90 F C 1.600 176.858 175.800 -0.904 0.000 1.124 90 F CA 0.415 58.105 58.000 -0.517 0.000 1.353 90 F CB 0.333 38.967 39.000 -0.611 0.000 0.992 90 F HN 0.291 nan 8.300 nan 0.000 0.524 91 G N 0.598 108.843 108.800 -0.926 0.000 2.249 91 G HA2 -0.296 3.665 3.960 0.001 0.000 0.273 91 G HA3 -0.296 3.665 3.960 0.001 0.000 0.273 91 G C -0.159 174.401 174.900 -0.566 0.000 1.036 91 G CA -0.105 44.314 45.100 -1.135 0.000 0.824 91 G HN 0.467 nan 8.290 nan 0.000 0.504 92 H N -0.344 118.619 119.070 -0.179 0.000 2.702 92 H HA 0.321 4.877 4.556 0.000 0.000 0.252 92 H C 1.510 176.788 175.328 -0.083 0.000 1.493 92 H CA -0.312 55.675 56.048 -0.100 0.000 1.273 92 H CB 0.737 30.459 29.762 -0.066 0.000 1.537 92 H HN 0.252 nan 8.280 nan 0.000 0.547 93 L N 2.962 124.184 121.223 -0.000 0.000 1.990 93 L HA -0.256 4.084 4.340 0.001 0.000 0.213 93 L C 2.512 179.390 176.870 0.013 0.000 1.072 93 L CA 1.968 56.805 54.840 -0.006 0.000 0.755 93 L CB -0.175 41.881 42.059 -0.004 0.000 0.889 93 L HN 0.514 nan 8.230 nan 0.000 0.432 94 E N 0.207 120.423 120.200 0.026 0.000 2.070 94 E HA -0.289 4.061 4.350 0.001 0.000 0.197 94 E C 2.224 178.829 176.600 0.009 0.000 1.004 94 E CA 2.447 58.858 56.400 0.019 0.000 0.805 94 E CB -1.213 28.500 29.700 0.022 0.000 0.744 94 E HN 0.683 nan 8.360 nan 0.000 0.451 95 I N 1.006 121.590 120.570 0.022 0.000 2.252 95 I HA -0.212 3.959 4.170 0.001 0.000 0.245 95 I C 2.620 178.727 176.117 -0.016 0.000 1.102 95 I CA 0.876 62.182 61.300 0.010 0.000 1.385 95 I CB -0.174 37.845 38.000 0.032 0.000 1.064 95 I HN -0.050 nan 8.210 nan 0.000 0.414 96 V N 0.702 120.608 119.914 -0.013 0.000 2.392 96 V HA -0.297 3.823 4.120 0.001 0.000 0.249 96 V C 2.345 178.366 176.094 -0.122 0.000 1.059 96 V CA 1.896 64.161 62.300 -0.058 0.000 1.051 96 V CB -0.647 31.147 31.823 -0.048 0.000 0.658 96 V HN 0.457 nan 8.190 nan 0.000 0.455 97 E N -0.399 119.747 120.200 -0.091 0.000 2.072 97 E HA -0.135 4.215 4.350 0.001 0.000 0.190 97 E C 2.292 178.811 176.600 -0.135 0.000 0.982 97 E CA 1.243 57.569 56.400 -0.123 0.000 0.803 97 E CB -0.100 29.588 29.700 -0.020 0.000 0.755 97 E HN 0.464 nan 8.360 nan 0.000 0.453 98 V N 1.724 121.593 119.914 -0.075 0.000 2.261 98 V HA -0.269 3.852 4.120 0.001 0.000 0.246 98 V C 2.391 178.434 176.094 -0.086 0.000 1.047 98 V CA 1.484 63.749 62.300 -0.057 0.000 1.015 98 V CB -0.462 31.343 31.823 -0.030 0.000 0.642 98 V HN 0.263 nan 8.190 nan 0.000 0.446 99 L N -0.781 120.382 121.223 -0.100 0.000 2.042 99 L HA -0.229 4.112 4.340 0.001 0.000 0.210 99 L C 2.431 179.208 176.870 -0.156 0.000 1.076 99 L CA 1.607 56.382 54.840 -0.108 0.000 0.749 99 L CB -0.560 41.438 42.059 -0.102 0.000 0.893 99 L HN 0.308 nan 8.230 nan 0.000 0.432 100 L N -0.340 120.720 121.223 -0.270 0.000 2.056 100 L HA -0.229 4.112 4.340 0.001 0.000 0.207 100 L C 2.641 179.331 176.870 -0.301 0.000 1.078 100 L CA 1.259 55.839 54.840 -0.433 0.000 0.749 100 L CB -0.461 40.996 42.059 -1.003 0.000 0.901 100 L HN 0.250 nan 8.230 nan 0.000 0.433 101 K N 0.272 120.541 120.400 -0.218 0.000 2.280 101 K HA -0.128 4.192 4.320 0.001 0.000 0.202 101 K C 0.988 177.593 176.600 0.008 0.000 1.047 101 K CA 1.027 57.309 56.287 -0.008 0.000 0.942 101 K CB 0.057 32.565 32.500 0.013 0.000 0.739 101 K HN 0.436 nan 8.250 nan 0.000 0.457 102 N N -0.416 118.265 118.700 -0.033 0.000 2.273 102 N HA 0.054 4.795 4.740 0.001 0.000 0.231 102 N C -0.185 175.316 175.510 -0.015 0.000 1.134 102 N CA 0.524 53.565 53.050 -0.016 0.000 0.856 102 N CB 1.356 39.828 38.487 -0.024 0.000 1.068 102 N HN 0.302 nan 8.380 nan 0.000 0.510 103 G N 1.002 109.795 108.800 -0.012 0.000 2.165 103 G HA2 -0.244 3.717 3.960 0.001 0.000 0.226 103 G HA3 -0.244 3.717 3.960 0.001 0.000 0.226 103 G C 0.147 175.034 174.900 -0.022 0.000 1.035 103 G CA 0.026 45.124 45.100 -0.003 0.000 0.744 103 G HN 0.481 nan 8.290 nan 0.000 0.501 104 A N -0.085 122.702 122.820 -0.056 0.000 2.425 104 A HA 0.525 4.846 4.320 0.001 0.000 0.249 104 A C 0.498 178.053 177.584 -0.049 0.000 1.084 104 A CA 0.363 52.363 52.037 -0.063 0.000 0.781 104 A CB 0.480 19.419 19.000 -0.102 0.000 1.019 104 A HN 0.487 nan 8.150 nan 0.000 0.490 105 D N 2.494 122.875 120.400 -0.031 0.000 2.344 105 D HA 0.082 4.722 4.640 0.001 0.000 0.253 105 D C 0.915 177.183 176.300 -0.053 0.000 1.255 105 D CA 0.125 54.112 54.000 -0.022 0.000 0.894 105 D CB 1.047 41.848 40.800 0.000 0.000 1.067 105 D HN 0.144 nan 8.370 nan 0.000 0.492 106 V N 4.630 124.519 119.914 -0.041 0.000 2.809 106 V HA -0.098 4.023 4.120 0.001 0.000 0.256 106 V C 1.074 177.136 176.094 -0.054 0.000 1.080 106 V CA 1.221 63.488 62.300 -0.055 0.000 1.102 106 V CB -0.269 31.552 31.823 -0.004 0.000 0.705 106 V HN 0.540 nan 8.190 nan 0.000 0.475 107 N N 0.628 119.310 118.700 -0.030 0.000 2.238 107 N HA 0.268 5.008 4.740 0.001 0.000 0.222 107 N C 0.408 175.915 175.510 -0.005 0.000 1.133 107 N CA 0.533 53.575 53.050 -0.013 0.000 0.854 107 N CB 0.651 39.141 38.487 0.005 0.000 1.041 107 N HN 0.438 nan 8.380 nan 0.000 0.510 108 A N 1.265 124.066 122.820 -0.033 0.000 2.540 108 A HA 0.095 4.415 4.320 0.001 0.000 0.239 108 A C 0.338 177.990 177.584 0.114 0.000 1.061 108 A CA 0.538 52.591 52.037 0.026 0.000 0.758 108 A CB 0.291 19.308 19.000 0.029 0.000 0.991 108 A HN 0.131 nan 8.150 nan 0.000 0.502 109 K N 1.773 122.250 120.400 0.130 0.000 2.345 109 K HA 0.358 4.679 4.320 0.001 0.000 0.255 109 K C -0.871 175.752 176.600 0.039 0.000 0.934 109 K CA -0.745 55.612 56.287 0.117 0.000 0.801 109 K CB 1.561 34.075 32.500 0.023 0.000 1.137 109 K HN 0.876 nan 8.250 nan 0.000 0.424 110 D N 0.535 120.913 120.400 -0.037 0.000 2.447 110 D HA 0.022 4.662 4.640 0.001 0.000 0.265 110 D C 0.296 176.518 176.300 -0.129 0.000 1.250 110 D CA -0.320 53.575 54.000 -0.175 0.000 1.046 110 D CB 0.497 41.108 40.800 -0.316 0.000 1.095 110 D HN 0.302 nan 8.370 nan 0.000 0.555 111 D N -1.341 118.987 120.400 -0.119 0.000 2.354 111 D HA -0.111 4.530 4.640 0.001 0.000 0.216 111 D C 0.626 176.852 176.300 -0.123 0.000 0.970 111 D CA 0.750 54.689 54.000 -0.102 0.000 0.905 111 D CB -0.189 40.569 40.800 -0.070 0.000 0.903 111 D HN 0.347 nan 8.370 nan 0.000 0.508 112 N N -0.731 117.881 118.700 -0.148 0.000 2.254 112 N HA 0.111 4.851 4.740 0.001 0.000 0.190 112 N C 1.260 176.624 175.510 -0.243 0.000 1.107 112 N CA 0.723 53.649 53.050 -0.207 0.000 0.869 112 N CB 1.459 39.828 38.487 -0.197 0.000 0.983 112 N HN 0.189 nan 8.380 nan 0.000 0.487 113 G N 1.098 109.789 108.800 -0.182 0.000 2.141 113 G HA2 -0.203 3.758 3.960 0.001 0.000 0.231 113 G HA3 -0.203 3.758 3.960 0.001 0.000 0.231 113 G C -0.130 174.632 174.900 -0.231 0.000 0.984 113 G CA -0.399 44.601 45.100 -0.166 0.000 0.660 113 G HN 0.154 nan 8.290 nan 0.000 0.525 114 I N 2.102 122.537 120.570 -0.226 0.000 2.474 114 I HA 0.501 4.671 4.170 0.001 0.000 0.287 114 I C 1.106 177.284 176.117 0.101 0.000 1.048 114 I CA 0.186 61.321 61.300 -0.276 0.000 1.383 114 I CB 0.622 38.521 38.000 -0.169 0.000 1.412 114 I HN 0.378 nan 8.210 nan 0.000 0.531 115 T N 2.867 117.614 114.554 0.323 0.000 2.908 115 T HA 0.463 4.813 4.350 0.001 0.000 0.290 115 T C -2.152 172.632 174.700 0.140 0.000 1.034 115 T CA -1.984 60.286 62.100 0.283 0.000 1.010 115 T CB 2.208 71.231 68.868 0.258 0.000 1.068 115 T HN 0.212 nan 8.240 nan 0.000 0.481 116 P HA -0.132 nan 4.420 nan 0.000 0.218 116 P C 1.545 178.833 177.300 -0.021 0.000 1.150 116 P CA 0.550 63.570 63.100 -0.132 0.000 0.841 116 P CB 0.015 31.583 31.700 -0.219 0.000 0.784 117 L N -1.699 119.507 121.223 -0.028 0.000 2.093 117 L HA -0.174 4.167 4.340 0.001 0.000 0.208 117 L C 2.108 178.938 176.870 -0.066 0.000 1.085 117 L CA 1.986 56.789 54.840 -0.061 0.000 0.755 117 L CB -1.173 40.814 42.059 -0.120 0.000 0.904 117 L HN 0.042 nan 8.230 nan 0.000 0.435 118 H N -0.965 118.097 119.070 -0.012 0.000 2.270 118 H HA -0.121 4.436 4.556 0.001 0.000 0.299 118 H C 2.184 177.487 175.328 -0.041 0.000 1.077 118 H CA 2.271 58.310 56.048 -0.015 0.000 1.294 118 H CB -0.370 29.385 29.762 -0.012 0.000 1.371 118 H HN 0.236 nan 8.280 nan 0.000 0.491 119 L N -0.012 121.251 121.223 0.066 0.000 2.043 119 L HA -0.246 4.095 4.340 0.001 0.000 0.212 119 L C 2.773 179.690 176.870 0.079 0.000 1.075 119 L CA 1.055 55.842 54.840 -0.088 0.000 0.752 119 L CB -0.682 41.226 42.059 -0.252 0.000 0.891 119 L HN 0.367 nan 8.230 nan 0.000 0.432 120 A N 0.152 123.026 122.820 0.090 0.000 1.858 120 A HA -0.186 4.134 4.320 0.001 0.000 0.216 120 A C 2.583 180.194 177.584 0.045 0.000 1.190 120 A CA 1.890 54.006 52.037 0.131 0.000 0.617 120 A CB -0.843 18.213 19.000 0.093 0.000 0.827 120 A HN 0.403 nan 8.150 nan 0.000 0.443 121 A N 0.036 122.863 122.820 0.011 0.000 1.892 121 A HA -0.268 4.052 4.320 0.001 0.000 0.218 121 A C 2.086 179.642 177.584 -0.047 0.000 1.188 121 A CA 2.002 54.025 52.037 -0.023 0.000 0.631 121 A CB -0.782 18.202 19.000 -0.027 0.000 0.822 121 A HN 0.566 nan 8.150 nan 0.000 0.447 122 N N -0.645 118.043 118.700 -0.019 0.000 2.104 122 N HA -0.147 4.593 4.740 0.001 0.000 0.190 122 N C 1.666 177.125 175.510 -0.086 0.000 1.024 122 N CA 1.290 54.324 53.050 -0.027 0.000 0.853 122 N CB -0.205 38.292 38.487 0.018 0.000 1.008 122 N HN 0.293 nan 8.380 nan 0.000 0.424 123 R N -0.244 120.170 120.500 -0.144 0.000 2.310 123 R HA 0.157 4.497 4.340 0.001 0.000 0.202 123 R C 0.737 176.703 176.300 -0.556 0.000 0.933 123 R CA 0.547 56.422 56.100 -0.374 0.000 1.054 123 R CB -0.505 29.487 30.300 -0.515 0.000 0.985 123 R HN 0.305 nan 8.270 nan 0.000 0.489 124 G N 0.635 109.239 108.800 -0.325 0.000 2.198 124 G HA2 -0.279 3.681 3.960 0.001 0.000 0.260 124 G HA3 -0.279 3.681 3.960 0.001 0.000 0.260 124 G C -0.575 174.202 174.900 -0.205 0.000 1.025 124 G CA 0.199 45.160 45.100 -0.231 0.000 0.769 124 G HN 0.434 nan 8.290 nan 0.000 0.507 125 H N 0.485 119.537 119.070 -0.029 0.000 3.092 125 H HA 0.311 4.868 4.556 0.000 0.000 0.263 125 H C 2.030 177.348 175.328 -0.015 0.000 1.611 125 H CA 0.119 56.151 56.048 -0.027 0.000 1.457 125 H CB -0.105 29.634 29.762 -0.038 0.000 1.731 125 H HN 0.325 nan 8.280 nan 0.000 0.532 126 L N 0.781 122.052 121.223 0.080 0.000 1.956 126 L HA -0.246 4.094 4.340 0.001 0.000 0.216 126 L C 2.262 179.164 176.870 0.054 0.000 1.073 126 L CA 1.569 56.439 54.840 0.050 0.000 0.762 126 L CB -0.297 41.781 42.059 0.032 0.000 0.889 126 L HN 0.482 nan 8.230 nan 0.000 0.433 127 E N 0.075 120.308 120.200 0.055 0.000 2.147 127 E HA -0.263 4.088 4.350 0.001 0.000 0.199 127 E C 2.210 178.836 176.600 0.043 0.000 1.005 127 E CA 1.483 57.909 56.400 0.044 0.000 0.810 127 E CB -0.215 29.507 29.700 0.038 0.000 0.736 127 E HN 0.553 nan 8.360 nan 0.000 0.460 128 I N 0.268 120.866 120.570 0.047 0.000 2.406 128 I HA -0.191 3.979 4.170 0.001 0.000 0.249 128 I C 2.359 178.499 176.117 0.040 0.000 1.122 128 I CA 0.442 61.761 61.300 0.032 0.000 1.431 128 I CB -0.061 37.947 38.000 0.014 0.000 1.087 128 I HN -0.016 nan 8.210 nan 0.000 0.424 129 V N 1.118 121.061 119.914 0.049 0.000 2.295 129 V HA -0.277 3.843 4.120 0.001 0.000 0.246 129 V C 2.360 178.476 176.094 0.037 0.000 1.049 129 V CA 1.944 64.265 62.300 0.035 0.000 1.024 129 V CB -0.551 31.290 31.823 0.030 0.000 0.648 129 V HN 0.439 nan 8.190 nan 0.000 0.447 130 E N -0.279 119.945 120.200 0.040 0.000 2.058 130 E HA -0.202 4.148 4.350 0.001 0.000 0.194 130 E C 2.222 178.859 176.600 0.061 0.000 0.997 130 E CA 1.668 58.093 56.400 0.041 0.000 0.801 130 E CB -0.299 29.423 29.700 0.036 0.000 0.746 130 E HN 0.474 nan 8.360 nan 0.000 0.450 131 V N 1.670 121.630 119.914 0.076 0.000 2.332 131 V HA -0.268 3.853 4.120 0.001 0.000 0.248 131 V C 2.354 178.551 176.094 0.172 0.000 1.055 131 V CA 1.536 63.916 62.300 0.132 0.000 1.038 131 V CB -0.520 31.363 31.823 0.100 0.000 0.651 131 V HN 0.247 nan 8.190 nan 0.000 0.450 132 L N -0.827 120.449 121.223 0.089 0.000 2.046 132 L HA -0.183 4.158 4.340 0.001 0.000 0.208 132 L C 2.439 179.360 176.870 0.086 0.000 1.077 132 L CA 1.499 56.381 54.840 0.070 0.000 0.747 132 L CB -0.571 41.499 42.059 0.018 0.000 0.896 132 L HN 0.288 nan 8.230 nan 0.000 0.432 133 L N -0.148 121.110 121.223 0.059 0.000 2.042 133 L HA -0.248 4.092 4.340 0.001 0.000 0.210 133 L C 2.693 179.591 176.870 0.046 0.000 1.076 133 L CA 1.225 56.089 54.840 0.039 0.000 0.749 133 L CB -0.538 41.535 42.059 0.024 0.000 0.893 133 L HN 0.244 nan 8.230 nan 0.000 0.432 134 K N 0.647 121.084 120.400 0.062 0.000 1.988 134 K HA -0.262 4.058 4.320 0.001 0.000 0.221 134 K C 1.687 178.266 176.600 -0.035 0.000 1.053 134 K CA 1.988 58.279 56.287 0.007 0.000 0.959 134 K CB -0.817 31.704 32.500 0.034 0.000 0.728 134 K HN 0.154 nan 8.250 nan 0.000 0.447 135 Y N 0.386 120.680 120.300 -0.011 0.000 2.665 135 Y HA 0.108 4.658 4.550 0.000 0.000 0.320 135 Y C 1.183 177.075 175.900 -0.014 0.000 1.204 135 Y CA 0.942 59.034 58.100 -0.012 0.000 1.315 135 Y CB -0.334 38.118 38.460 -0.014 0.000 1.033 135 Y HN 0.507 nan 8.280 nan 0.000 0.509 136 G N -0.567 108.278 108.800 0.075 0.000 2.142 136 G HA2 -0.154 3.806 3.960 0.001 0.000 0.225 136 G HA3 -0.154 3.806 3.960 0.001 0.000 0.225 136 G C 0.318 175.240 174.900 0.036 0.000 1.015 136 G CA -0.216 44.908 45.100 0.040 0.000 0.716 136 G HN 0.671 nan 8.290 nan 0.000 0.508 137 A N -0.081 122.763 122.820 0.039 0.000 2.531 137 A HA 0.450 4.770 4.320 0.001 0.000 0.236 137 A C 0.613 178.195 177.584 -0.002 0.000 1.062 137 A CA 0.697 52.742 52.037 0.013 0.000 0.760 137 A CB 0.356 19.358 19.000 0.002 0.000 0.995 137 A HN 0.593 nan 8.150 nan 0.000 0.501 138 D N 2.299 122.694 120.400 -0.009 0.000 2.338 138 D HA 0.110 4.750 4.640 0.001 0.000 0.255 138 D C 0.846 177.127 176.300 -0.031 0.000 1.237 138 D CA 0.072 54.065 54.000 -0.012 0.000 0.883 138 D CB 1.127 41.926 40.800 -0.001 0.000 1.087 138 D HN 0.157 nan 8.370 nan 0.000 0.485 139 V N 4.326 124.223 119.914 -0.029 0.000 2.970 139 V HA -0.112 4.008 4.120 0.001 0.000 0.260 139 V C 1.008 177.080 176.094 -0.036 0.000 1.100 139 V CA 1.321 63.599 62.300 -0.037 0.000 1.122 139 V CB -0.415 31.395 31.823 -0.023 0.000 0.721 139 V HN 0.451 nan 8.190 nan 0.000 0.483 140 N N 0.673 119.359 118.700 -0.024 0.000 2.270 140 N HA 0.348 5.088 4.740 0.001 0.000 0.198 140 N C 0.379 175.897 175.510 0.012 0.000 1.117 140 N CA 0.556 53.600 53.050 -0.009 0.000 0.845 140 N CB 0.265 38.746 38.487 -0.011 0.000 0.980 140 N HN 0.479 nan 8.380 nan 0.000 0.486 141 A N 0.620 123.444 122.820 0.006 0.000 2.540 141 A HA 0.099 4.419 4.320 0.001 0.000 0.239 141 A C 0.166 177.838 177.584 0.147 0.000 1.061 141 A CA 0.413 52.490 52.037 0.065 0.000 0.758 141 A CB 0.228 19.276 19.000 0.081 0.000 0.991 141 A HN 0.275 nan 8.150 nan 0.000 0.502 142 Q N 0.628 120.525 119.800 0.162 0.000 2.377 142 Q HA 0.416 4.756 4.340 0.001 0.000 0.271 142 Q C -0.833 175.226 176.000 0.099 0.000 1.077 142 Q CA -0.904 55.005 55.803 0.178 0.000 0.820 142 Q CB 1.951 30.746 28.738 0.095 0.000 1.347 142 Q HN 0.909 nan 8.270 nan 0.000 0.444 143 D N 0.143 120.558 120.400 0.025 0.000 2.511 143 D HA 0.028 4.668 4.640 0.001 0.000 0.276 143 D C 0.682 176.874 176.300 -0.180 0.000 1.220 143 D CA -0.470 53.424 54.000 -0.176 0.000 1.077 143 D CB 0.463 41.073 40.800 -0.316 0.000 1.126 143 D HN 0.541 nan 8.370 nan 0.000 0.583 144 K N -1.055 119.129 120.400 -0.360 0.000 2.360 144 K HA -0.100 4.221 4.320 0.001 0.000 0.201 144 K C 0.838 177.200 176.600 -0.397 0.000 1.046 144 K CA 1.089 57.116 56.287 -0.433 0.000 0.945 144 K CB -0.448 31.677 32.500 -0.625 0.000 0.750 144 K HN 0.258 nan 8.250 nan 0.000 0.464 145 F N 0.372 120.309 119.950 -0.021 0.000 2.727 145 F HA 0.339 4.866 4.527 0.001 0.000 0.302 145 F C 1.567 177.372 175.800 0.008 0.000 1.097 145 F CA -0.025 57.971 58.000 -0.007 0.000 1.330 145 F CB 0.743 39.737 39.000 -0.009 0.000 1.084 145 F HN 0.321 nan 8.300 nan 0.000 0.578 146 G N 0.221 109.098 108.800 0.128 0.000 2.175 146 G HA2 -0.290 3.670 3.960 0.001 0.000 0.244 146 G HA3 -0.290 3.670 3.960 0.001 0.000 0.244 146 G C 0.385 175.364 174.900 0.130 0.000 0.982 146 G CA -0.303 44.861 45.100 0.107 0.000 0.641 146 G HN 0.207 nan 8.290 nan 0.000 0.527 147 K N 1.954 122.454 120.400 0.168 0.000 2.298 147 K HA 0.590 4.911 4.320 0.001 0.000 0.280 147 K C 1.005 177.745 176.600 0.232 0.000 1.032 147 K CA 0.617 57.011 56.287 0.180 0.000 0.958 147 K CB 0.957 33.568 32.500 0.185 0.000 0.978 147 K HN 0.436 nan 8.250 nan 0.000 0.472 148 T N -1.171 113.494 114.554 0.184 0.000 2.948 148 T HA 0.517 4.867 4.350 0.001 0.000 0.285 148 T C 1.189 175.937 174.700 0.080 0.000 1.019 148 T CA -0.481 61.698 62.100 0.132 0.000 1.013 148 T CB 1.639 70.572 68.868 0.108 0.000 1.117 148 T HN 0.356 nan 8.240 nan 0.000 0.533 149 A N 0.209 122.988 122.820 -0.068 0.000 2.024 149 A HA 0.048 4.368 4.320 0.001 0.000 0.220 149 A C 1.807 179.414 177.584 0.038 0.000 1.164 149 A CA 1.238 53.238 52.037 -0.061 0.000 0.643 149 A CB -1.189 17.733 19.000 -0.129 0.000 0.806 149 A HN 0.838 nan 8.150 nan 0.000 0.451 150 F N 1.244 121.171 119.950 -0.039 0.000 2.084 150 F HA -0.141 4.386 4.527 0.001 0.000 0.296 150 F C 1.899 177.696 175.800 -0.005 0.000 1.111 150 F CA 1.923 59.911 58.000 -0.020 0.000 1.224 150 F CB -0.277 38.713 39.000 -0.016 0.000 0.991 150 F HN 0.236 nan 8.300 nan 0.000 0.471 151 D N 0.924 121.389 120.400 0.108 0.000 2.137 151 D HA -0.274 4.367 4.640 0.001 0.000 0.189 151 D C 2.473 178.723 176.300 -0.083 0.000 0.998 151 D CA 1.914 55.923 54.000 0.015 0.000 0.839 151 D CB -0.890 39.973 40.800 0.105 0.000 0.962 151 D HN 0.327 nan 8.370 nan 0.000 0.446 152 I N 0.856 121.413 120.570 -0.022 0.000 2.315 152 I HA -0.265 3.905 4.170 0.001 0.000 0.251 152 I C 2.225 178.282 176.117 -0.101 0.000 1.125 152 I CA 1.402 62.684 61.300 -0.031 0.000 1.392 152 I CB -0.586 37.430 38.000 0.027 0.000 1.065 152 I HN -0.107 nan 8.210 nan 0.000 0.424 153 S N 1.365 116.967 115.700 -0.163 0.000 2.359 153 S HA -0.180 4.290 4.470 0.001 0.000 0.224 153 S C 2.102 176.543 174.600 -0.264 0.000 1.035 153 S CA 1.866 59.937 58.200 -0.216 0.000 1.018 153 S CB -0.454 62.583 63.200 -0.271 0.000 0.876 153 S HN 0.630 nan 8.310 nan 0.000 0.448 154 I N -0.263 120.079 120.570 -0.380 0.000 2.500 154 I HA 0.082 4.252 4.170 0.001 0.000 0.252 154 I C 2.143 178.159 176.117 -0.167 0.000 1.142 154 I CA 1.679 62.798 61.300 -0.303 0.000 1.451 154 I CB -0.848 36.923 38.000 -0.382 0.000 1.093 154 I HN 0.219 nan 8.210 nan 0.000 0.430 155 N N 1.919 120.537 118.700 -0.136 0.000 2.443 155 N HA -0.167 4.574 4.740 0.001 0.000 0.184 155 N C 1.481 176.946 175.510 -0.075 0.000 1.037 155 N CA 1.254 54.254 53.050 -0.084 0.000 0.896 155 N CB -0.147 38.304 38.487 -0.061 0.000 0.959 155 N HN 0.340 nan 8.380 nan 0.000 0.442 156 N N -0.705 117.942 118.700 -0.088 0.000 2.409 156 N HA 0.136 4.876 4.740 0.001 0.000 0.174 156 N C 0.764 176.230 175.510 -0.074 0.000 1.037 156 N CA 1.047 54.052 53.050 -0.075 0.000 0.898 156 N CB 0.189 38.629 38.487 -0.078 0.000 1.010 156 N HN 0.294 nan 8.380 nan 0.000 0.445 157 G N 0.684 109.430 108.800 -0.089 0.000 2.132 157 G HA2 -0.250 3.710 3.960 0.001 0.000 0.228 157 G HA3 -0.250 3.710 3.960 0.001 0.000 0.228 157 G C -0.176 174.680 174.900 -0.073 0.000 1.000 157 G CA -0.202 44.852 45.100 -0.077 0.000 0.693 157 G HN 0.340 nan 8.290 nan 0.000 0.515 158 N N 0.821 119.468 118.700 -0.089 0.000 2.767 158 N HA 0.291 5.032 4.740 0.001 0.000 0.238 158 N C 1.313 176.778 175.510 -0.076 0.000 1.083 158 N CA 0.000 53.005 53.050 -0.075 0.000 0.964 158 N CB 0.416 38.856 38.487 -0.079 0.000 1.252 158 N HN 0.592 nan 8.380 nan 0.000 0.512 159 E N 1.180 121.347 120.200 -0.055 0.000 2.152 159 E HA -0.148 4.203 4.350 0.001 0.000 0.192 159 E C 0.387 176.976 176.600 -0.018 0.000 0.983 159 E CA 1.184 57.561 56.400 -0.039 0.000 0.818 159 E CB 0.293 29.978 29.700 -0.024 0.000 0.758 159 E HN 0.581 nan 8.360 nan 0.000 0.467 160 D N 0.974 121.364 120.400 -0.017 0.000 2.092 160 D HA -0.197 4.444 4.640 0.001 0.000 0.193 160 D C 1.832 178.132 176.300 -0.000 0.000 0.994 160 D CA 0.764 54.761 54.000 -0.004 0.000 0.828 160 D CB -0.171 40.625 40.800 -0.006 0.000 0.963 160 D HN 0.030 nan 8.370 nan 0.000 0.450 161 L N 0.910 122.124 121.223 -0.015 0.000 1.994 161 L HA -0.057 4.284 4.340 0.001 0.000 0.208 161 L C 2.095 178.966 176.870 0.002 0.000 1.071 161 L CA 1.863 56.696 54.840 -0.013 0.000 0.745 161 L CB -1.008 41.028 42.059 -0.039 0.000 0.892 161 L HN 0.046 nan 8.230 nan 0.000 0.431 162 A N -0.832 121.970 122.820 -0.031 0.000 1.948 162 A HA -0.278 4.043 4.320 0.001 0.000 0.220 162 A C 2.181 179.843 177.584 0.129 0.000 1.177 162 A CA 2.146 54.173 52.037 -0.017 0.000 0.636 162 A CB -0.683 18.247 19.000 -0.116 0.000 0.815 162 A HN 0.678 nan 8.150 nan 0.000 0.449 163 E N -0.568 119.678 120.200 0.076 0.000 2.072 163 E HA -0.084 4.266 4.350 0.001 0.000 0.190 163 E C 1.895 178.537 176.600 0.069 0.000 0.982 163 E CA 0.999 57.446 56.400 0.079 0.000 0.803 163 E CB -0.257 29.470 29.700 0.045 0.000 0.755 163 E HN 0.703 nan 8.360 nan 0.000 0.453 164 I N 1.323 121.925 120.570 0.053 0.000 2.335 164 I HA -0.219 3.951 4.170 0.001 0.000 0.251 164 I C 0.982 177.132 176.117 0.055 0.000 1.129 164 I CA 0.821 62.146 61.300 0.042 0.000 1.402 164 I CB -0.112 37.908 38.000 0.032 0.000 1.069 164 I HN 0.041 nan 8.210 nan 0.000 0.424 165 L N 2.033 123.313 121.223 0.094 0.000 2.399 165 L HA 0.179 4.519 4.340 0.001 0.000 0.257 165 L C -0.217 176.720 176.870 0.112 0.000 1.236 165 L CA -0.024 54.891 54.840 0.124 0.000 1.144 165 L CB -0.241 41.950 42.059 0.220 0.000 1.379 165 L HN 0.221 nan 8.230 nan 0.000 0.414 166 Q N 0.000 119.819 119.800 0.032 0.000 2.315 166 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 166 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 166 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 166 Q HN 0.000 nan 8.270 nan 0.000 0.481