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 1iz6_1_B DATA FIRST_RESID 2 DATA SEQUENCE GDKTKVQVSK LKPGRYIIID DEPCRIVNIT VSSPGKHGSA KARIEAVGIF DATA SEQUENCE DGKVRSIVKP TSAEVDVPII DKKTAQVIAI TPDTVQIMDM ETYETFEVPI DATA SEQUENCE DTGVADEIRD QLKEGINVEY WETLGRIKIM RIKGEG 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.984 3.960 0.040 0.000 0.244 2 G C 0.000 174.900 174.900 0.000 0.000 0.946 2 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 3 D N -0.174 120.226 120.400 0.000 0.000 2.463 3 D HA 0.518 5.181 4.640 0.040 0.000 0.247 3 D C 0.186 176.490 176.300 0.007 0.000 1.240 3 D CA -0.104 53.902 54.000 0.010 0.000 1.151 3 D CB 0.349 41.156 40.800 0.012 0.000 1.180 3 D HN 0.416 nan 8.370 nan 0.000 0.532 4 K N -0.748 119.658 120.400 0.011 0.000 2.281 4 K HA 0.712 5.056 4.320 0.040 0.000 0.242 4 K C -0.684 175.922 176.600 0.009 0.000 0.971 4 K CA -0.807 55.488 56.287 0.013 0.000 0.834 4 K CB 2.236 34.748 32.500 0.020 0.000 1.181 4 K HN 0.171 nan 8.250 nan 0.000 0.435 5 T N -0.057 114.504 114.554 0.011 0.000 2.812 5 T HA 0.345 4.719 4.350 0.040 0.000 0.294 5 T C -1.722 172.986 174.700 0.012 0.000 1.159 5 T CA -0.853 61.252 62.100 0.008 0.000 1.008 5 T CB 1.451 70.321 68.868 0.003 0.000 1.289 5 T HN 0.548 nan 8.240 nan 0.000 0.514 6 K N 1.895 122.301 120.400 0.010 0.000 2.244 6 K HA 0.756 5.100 4.320 0.040 0.000 0.260 6 K C -1.684 174.922 176.600 0.010 0.000 0.951 6 K CA -0.610 55.683 56.287 0.011 0.000 0.826 6 K CB 1.416 33.921 32.500 0.008 0.000 1.108 6 K HN 0.386 nan 8.250 nan 0.000 0.433 7 V N 3.510 123.431 119.914 0.011 0.000 2.789 7 V HA 0.227 4.371 4.120 0.040 0.000 0.311 7 V C -0.605 175.493 176.094 0.007 0.000 1.073 7 V CA -0.943 61.362 62.300 0.009 0.000 0.921 7 V CB 1.881 33.712 31.823 0.013 0.000 1.009 7 V HN 0.841 nan 8.190 nan 0.000 0.426 8 Q N 1.493 121.296 119.800 0.004 0.000 2.327 8 Q HA 0.260 4.624 4.340 0.040 0.000 0.254 8 Q C 0.737 176.738 176.000 0.002 0.000 0.952 8 Q CA -0.211 55.593 55.803 0.002 0.000 0.884 8 Q CB 1.676 30.414 28.738 -0.000 0.000 1.224 8 Q HN 0.632 nan 8.270 nan 0.000 0.422 9 V N 2.544 122.459 119.914 0.002 0.000 2.392 9 V HA -0.306 3.838 4.120 0.040 0.000 0.249 9 V C 2.145 178.238 176.094 -0.002 0.000 1.059 9 V CA 2.269 64.569 62.300 0.001 0.000 1.051 9 V CB -0.721 31.102 31.823 0.001 0.000 0.658 9 V HN 0.967 nan 8.190 nan 0.000 0.455 10 S N -0.365 115.333 115.700 -0.002 0.000 2.469 10 S HA -0.184 4.310 4.470 0.040 0.000 0.238 10 S C 1.688 176.286 174.600 -0.005 0.000 0.998 10 S CA 1.148 59.345 58.200 -0.004 0.000 0.957 10 S CB -0.374 62.824 63.200 -0.004 0.000 0.764 10 S HN 0.669 nan 8.310 nan 0.000 0.514 11 K N 0.417 120.814 120.400 -0.004 0.000 2.393 11 K HA 0.312 4.655 4.320 0.040 0.000 0.193 11 K C 0.054 176.650 176.600 -0.007 0.000 1.026 11 K CA -0.113 56.171 56.287 -0.005 0.000 1.064 11 K CB -0.017 32.481 32.500 -0.003 0.000 0.833 11 K HN 0.421 nan 8.250 nan 0.000 0.521 12 L N 1.693 122.911 121.223 -0.008 0.000 2.426 12 L HA 0.110 4.474 4.340 0.040 0.000 0.271 12 L C -0.097 176.760 176.870 -0.022 0.000 1.169 12 L CA 0.134 54.966 54.840 -0.014 0.000 0.836 12 L CB 0.355 42.407 42.059 -0.011 0.000 1.112 12 L HN -0.143 nan 8.230 nan 0.000 0.465 13 K N 2.645 123.025 120.400 -0.035 0.000 2.536 13 K HA 0.486 4.830 4.320 0.040 0.000 0.269 13 K C -2.626 173.936 176.600 -0.065 0.000 0.965 13 K CA -1.651 54.612 56.287 -0.041 0.000 0.860 13 K CB 1.944 34.423 32.500 -0.035 0.000 1.423 13 K HN 0.083 nan 8.250 nan 0.000 0.438 14 P HA 0.068 nan 4.420 nan 0.000 0.268 14 P C 0.366 177.601 177.300 -0.109 0.000 1.208 14 P CA 0.968 64.020 63.100 -0.079 0.000 0.777 14 P CB 0.564 32.231 31.700 -0.055 0.000 0.875 15 G N 0.791 109.494 108.800 -0.162 0.000 2.225 15 G HA2 -0.256 3.728 3.960 0.040 0.000 0.254 15 G HA3 -0.256 3.728 3.960 0.040 0.000 0.254 15 G C 0.447 175.128 174.900 -0.363 0.000 0.988 15 G CA -0.159 44.817 45.100 -0.206 0.000 0.625 15 G HN 0.542 nan 8.290 nan 0.000 0.527 16 R N -0.990 119.317 120.500 -0.322 0.000 2.527 16 R HA 0.687 5.051 4.340 0.040 0.000 0.243 16 R C -0.333 175.636 176.300 -0.552 0.000 1.206 16 R CA -0.471 55.439 56.100 -0.316 0.000 1.134 16 R CB 0.458 30.696 30.300 -0.102 0.000 1.347 16 R HN 0.234 nan 8.270 nan 0.000 0.580 17 Y N -0.487 119.807 120.300 -0.010 0.000 2.598 17 Y HA 0.647 5.217 4.550 0.033 0.000 0.340 17 Y C 0.020 175.924 175.900 0.005 0.000 1.038 17 Y CA -0.889 57.212 58.100 0.002 0.000 1.100 17 Y CB 1.723 40.180 38.460 -0.004 0.000 1.281 17 Y HN 0.353 nan 8.280 nan 0.000 0.488 18 I N 1.342 122.017 120.570 0.175 0.000 2.882 18 I HA 0.445 4.639 4.170 0.040 0.000 0.298 18 I C -1.888 174.292 176.117 0.105 0.000 1.462 18 I CA -0.764 60.599 61.300 0.104 0.000 1.000 18 I CB 1.848 39.882 38.000 0.056 0.000 1.340 18 I HN 0.548 nan 8.210 nan 0.000 0.462 19 I N 7.141 127.759 120.570 0.081 0.000 2.321 19 I HA 0.441 4.635 4.170 0.040 0.000 0.291 19 I C -0.722 175.432 176.117 0.061 0.000 0.998 19 I CA -0.445 60.902 61.300 0.077 0.000 1.227 19 I CB 1.289 39.329 38.000 0.067 0.000 1.368 19 I HN 0.302 nan 8.210 nan 0.000 0.466 20 I N 5.702 126.310 120.570 0.063 0.000 2.478 20 I HA 0.251 4.445 4.170 0.040 0.000 0.287 20 I C -0.746 175.401 176.117 0.050 0.000 1.042 20 I CA -0.516 60.814 61.300 0.050 0.000 1.067 20 I CB 1.685 39.712 38.000 0.045 0.000 1.233 20 I HN 0.579 nan 8.210 nan 0.000 0.431 21 D N 4.758 125.183 120.400 0.041 0.000 2.699 21 D HA -0.187 4.477 4.640 0.040 0.000 0.239 21 D C -0.111 176.215 176.300 0.043 0.000 1.136 21 D CA 1.096 55.119 54.000 0.037 0.000 0.668 21 D CB -0.772 40.049 40.800 0.035 0.000 1.060 21 D HN 0.801 nan 8.370 nan 0.000 0.429 22 D N -1.393 119.033 120.400 0.045 0.000 2.945 22 D HA -0.243 4.421 4.640 0.040 0.000 0.225 22 D C 0.220 176.559 176.300 0.066 0.000 1.158 22 D CA 1.630 55.658 54.000 0.047 0.000 0.805 22 D CB -0.681 40.139 40.800 0.033 0.000 1.098 22 D HN 0.630 nan 8.370 nan 0.000 0.426 23 E N 0.653 120.904 120.200 0.085 0.000 2.224 23 E HA 0.401 4.774 4.350 0.040 0.000 0.265 23 E C -2.760 173.925 176.600 0.143 0.000 0.878 23 E CA -1.999 54.477 56.400 0.126 0.000 0.759 23 E CB 1.911 31.683 29.700 0.120 0.000 1.164 23 E HN -0.210 nan 8.360 nan 0.000 0.414 24 P HA 0.155 nan 4.420 nan 0.000 0.276 24 P C -0.648 176.755 177.300 0.172 0.000 1.243 24 P CA -0.291 62.915 63.100 0.176 0.000 0.768 24 P CB 0.509 32.327 31.700 0.197 0.000 0.856 25 C N 3.887 123.294 119.300 0.180 0.000 2.634 25 C HA 0.536 5.020 4.460 0.040 0.000 0.313 25 C C 0.534 175.648 174.990 0.206 0.000 1.198 25 C CA -0.682 58.432 59.018 0.160 0.000 1.605 25 C CB 1.794 29.591 27.740 0.094 0.000 2.196 25 C HN 0.595 nan 8.230 nan 0.000 0.486 26 R N 1.736 122.311 120.500 0.125 0.000 2.265 26 R HA 0.584 4.948 4.340 0.040 0.000 0.319 26 R C -0.805 175.422 176.300 -0.122 0.000 1.006 26 R CA -0.356 55.688 56.100 -0.093 0.000 0.880 26 R CB 0.421 30.695 30.300 -0.042 0.000 1.077 26 R HN 0.744 nan 8.270 nan 0.000 0.454 27 I N 6.154 126.604 120.570 -0.200 0.000 2.452 27 I HA -0.038 4.156 4.170 0.040 0.000 0.287 27 I C 1.448 177.499 176.117 -0.111 0.000 1.079 27 I CA -0.148 61.081 61.300 -0.119 0.000 1.387 27 I CB 1.391 39.322 38.000 -0.115 0.000 1.404 27 I HN 0.618 nan 8.210 nan 0.000 0.522 28 V N 1.929 121.804 119.914 -0.066 0.000 3.431 28 V HA 0.318 4.462 4.120 0.040 0.000 0.253 28 V C 0.388 176.458 176.094 -0.041 0.000 1.184 28 V CA 0.374 62.643 62.300 -0.052 0.000 1.104 28 V CB -0.087 31.715 31.823 -0.035 0.000 0.799 28 V HN 0.841 nan 8.190 nan 0.000 0.462 29 N N -0.846 117.833 118.700 -0.036 0.000 2.555 29 N HA 0.580 5.344 4.740 0.040 0.000 0.265 29 N C -1.764 173.732 175.510 -0.023 0.000 1.135 29 N CA -0.437 52.596 53.050 -0.027 0.000 0.925 29 N CB 2.108 40.584 38.487 -0.019 0.000 1.662 29 N HN 0.258 nan 8.380 nan 0.000 0.489 30 I N 1.537 122.094 120.570 -0.021 0.000 2.533 30 I HA 0.403 4.597 4.170 0.040 0.000 0.290 30 I C -0.702 175.409 176.117 -0.011 0.000 1.056 30 I CA -0.553 60.738 61.300 -0.016 0.000 1.057 30 I CB 2.432 40.421 38.000 -0.019 0.000 1.240 30 I HN 0.404 nan 8.210 nan 0.000 0.423 31 T N 5.156 119.706 114.554 -0.007 0.000 2.847 31 T HA 0.404 4.778 4.350 0.040 0.000 0.291 31 T C -0.437 174.262 174.700 -0.002 0.000 0.998 31 T CA -0.426 61.671 62.100 -0.004 0.000 0.967 31 T CB 1.657 70.524 68.868 -0.003 0.000 0.954 31 T HN 0.130 nan 8.240 nan 0.000 0.441 32 V N 3.266 123.179 119.914 -0.002 0.000 2.407 32 V HA 0.446 4.590 4.120 0.040 0.000 0.278 32 V C 0.256 176.351 176.094 0.001 0.000 1.037 32 V CA -0.572 61.727 62.300 -0.000 0.000 0.900 32 V CB 1.636 33.457 31.823 -0.002 0.000 0.983 32 V HN 0.917 nan 8.190 nan 0.000 0.459 33 S N 3.330 119.033 115.700 0.004 0.000 2.448 33 S HA 0.259 4.753 4.470 0.040 0.000 0.320 33 S C 1.118 175.721 174.600 0.005 0.000 1.071 33 S CA -0.468 57.735 58.200 0.006 0.000 1.113 33 S CB 1.579 64.785 63.200 0.010 0.000 0.972 33 S HN 0.836 nan 8.310 nan 0.000 0.465 34 S N 5.200 120.902 115.700 0.004 0.000 2.456 34 S HA -0.126 4.368 4.470 0.040 0.000 0.232 34 S C -0.770 173.833 174.600 0.004 0.000 1.046 34 S CA 1.606 59.808 58.200 0.003 0.000 1.175 34 S CB -1.032 62.169 63.200 0.002 0.000 1.129 34 S HN 0.543 nan 8.310 nan 0.000 0.420 35 P HA 0.191 nan 4.420 nan 0.000 0.217 35 P C 0.767 178.075 177.300 0.013 0.000 1.154 35 P CA 1.056 64.160 63.100 0.008 0.000 0.841 35 P CB -0.304 31.402 31.700 0.009 0.000 0.790 36 G N -0.082 108.728 108.800 0.016 0.000 2.856 36 G HA2 -0.229 3.755 3.960 0.040 0.000 0.674 36 G HA3 -0.229 3.755 3.960 0.040 0.000 0.674 36 G C 0.100 175.020 174.900 0.034 0.000 1.519 36 G CA -0.133 44.981 45.100 0.024 0.000 0.940 36 G HN 0.142 nan 8.290 nan 0.000 0.564 37 K N -0.392 120.036 120.400 0.048 0.000 2.413 37 K HA 0.231 4.574 4.320 0.040 0.000 0.204 37 K C 1.486 178.155 176.600 0.115 0.000 1.041 37 K CA 0.408 56.731 56.287 0.060 0.000 1.082 37 K CB -0.006 32.516 32.500 0.037 0.000 0.871 37 K HN 0.650 nan 8.250 nan 0.000 0.535 38 H N -0.979 118.092 119.070 0.001 0.000 2.470 38 H HA 0.212 4.791 4.556 0.038 0.000 0.289 38 H C 0.833 176.161 175.328 0.001 0.000 1.033 38 H CA 1.456 57.505 56.048 0.001 0.000 1.331 38 H CB 0.554 30.317 29.762 0.001 0.000 1.414 38 H HN 0.196 nan 8.280 nan 0.000 0.545 39 G N -1.082 107.763 108.800 0.076 0.000 2.947 39 G HA2 0.185 4.169 3.960 0.040 0.000 0.115 39 G HA3 0.185 4.169 3.960 0.040 0.000 0.115 39 G C -0.293 174.606 174.900 -0.002 0.000 1.214 39 G CA 0.032 45.126 45.100 -0.010 0.000 1.324 39 G HN 0.454 nan 8.290 nan 0.000 0.645 40 S N 0.462 116.149 115.700 -0.022 0.000 2.625 40 S HA 0.616 5.110 4.470 0.040 0.000 0.258 40 S C 0.898 175.496 174.600 -0.004 0.000 1.256 40 S CA 0.489 58.682 58.200 -0.012 0.000 0.983 40 S CB 0.354 63.542 63.200 -0.020 0.000 1.032 40 S HN 1.924 nan 8.310 nan 0.000 0.572 41 A N 0.974 123.792 122.820 -0.004 0.000 2.540 41 A HA 0.407 4.751 4.320 0.040 0.000 0.239 41 A C 0.426 178.010 177.584 -0.000 0.000 1.061 41 A CA -0.153 51.884 52.037 -0.000 0.000 0.758 41 A CB -0.643 18.356 19.000 -0.002 0.000 0.991 41 A HN 0.821 nan 8.150 nan 0.000 0.502 42 K N 0.777 121.180 120.400 0.005 0.000 2.482 42 K HA 0.811 5.155 4.320 0.040 0.000 0.257 42 K C -0.925 175.679 176.600 0.007 0.000 0.969 42 K CA -0.568 55.723 56.287 0.007 0.000 0.842 42 K CB 2.244 34.753 32.500 0.016 0.000 1.359 42 K HN 0.851 nan 8.250 nan 0.000 0.441 43 A N 1.650 124.474 122.820 0.006 0.000 2.343 43 A HA 0.542 4.886 4.320 0.040 0.000 0.316 43 A C -1.099 176.489 177.584 0.007 0.000 1.104 43 A CA -0.897 51.143 52.037 0.004 0.000 0.768 43 A CB 1.297 20.297 19.000 0.001 0.000 1.213 43 A HN 0.771 nan 8.150 nan 0.000 0.456 44 R N 2.854 123.357 120.500 0.005 0.000 2.229 44 R HA 0.595 4.958 4.340 0.040 0.000 0.332 44 R C -1.427 174.874 176.300 0.002 0.000 0.989 44 R CA -0.316 55.788 56.100 0.006 0.000 0.842 44 R CB 0.319 30.622 30.300 0.006 0.000 1.119 44 R HN 0.673 nan 8.270 nan 0.000 0.456 45 I N 3.468 124.039 120.570 0.003 0.000 2.339 45 I HA 0.250 4.444 4.170 0.040 0.000 0.290 45 I C -0.174 175.942 176.117 -0.001 0.000 0.994 45 I CA -0.414 60.885 61.300 -0.001 0.000 1.191 45 I CB 1.783 39.784 38.000 0.001 0.000 1.343 45 I HN 0.590 nan 8.210 nan 0.000 0.458 46 E N 5.659 125.855 120.200 -0.007 0.000 2.176 46 E HA 0.791 5.164 4.350 0.040 0.000 0.267 46 E C -1.352 175.242 176.600 -0.011 0.000 0.893 46 E CA -0.590 55.807 56.400 -0.005 0.000 0.761 46 E CB 1.653 31.349 29.700 -0.006 0.000 1.133 46 E HN 0.737 nan 8.360 nan 0.000 0.409 47 A N 3.005 125.823 122.820 -0.002 0.000 2.566 47 A HA 0.707 5.051 4.320 0.040 0.000 0.292 47 A C -1.443 176.147 177.584 0.010 0.000 1.112 47 A CA -0.652 51.384 52.037 -0.002 0.000 0.707 47 A CB 1.812 20.817 19.000 0.009 0.000 1.302 47 A HN 0.381 nan 8.150 nan 0.000 0.409 48 V N 0.537 120.459 119.914 0.013 0.000 2.540 48 V HA 0.621 4.765 4.120 0.040 0.000 0.302 48 V C 0.909 177.026 176.094 0.038 0.000 1.035 48 V CA -0.313 61.999 62.300 0.020 0.000 0.873 48 V CB 1.570 33.396 31.823 0.006 0.000 0.992 48 V HN 1.357 nan 8.190 nan 0.000 0.428 49 G N 3.015 111.843 108.800 0.046 0.000 2.272 49 G HA2 0.270 4.254 3.960 0.040 0.000 0.247 49 G HA3 0.270 4.254 3.960 0.040 0.000 0.247 49 G C 0.899 175.813 174.900 0.023 0.000 1.272 49 G CA -0.142 44.997 45.100 0.065 0.000 0.921 49 G HN 0.767 nan 8.290 nan 0.000 0.495 50 I N 1.764 122.323 120.570 -0.017 0.000 2.286 50 I HA -0.175 4.019 4.170 0.040 0.000 0.248 50 I C 1.918 177.817 176.117 -0.363 0.000 1.115 50 I CA 1.242 62.413 61.300 -0.215 0.000 1.392 50 I CB -0.135 37.648 38.000 -0.361 0.000 1.065 50 I HN 0.495 nan 8.210 nan 0.000 0.418 51 F N 0.928 120.899 119.950 0.034 0.000 2.274 51 F HA -0.080 4.456 4.527 0.015 0.000 0.288 51 F C 2.153 177.959 175.800 0.010 0.000 1.069 51 F CA 0.819 58.828 58.000 0.015 0.000 1.343 51 F CB -0.530 38.482 39.000 0.020 0.000 1.089 51 F HN 0.170 nan 8.300 nan 0.000 0.517 52 D N -1.209 119.306 120.400 0.191 0.000 2.354 52 D HA 0.143 4.807 4.640 0.040 0.000 0.209 52 D C 1.906 178.242 176.300 0.060 0.000 1.015 52 D CA 0.860 54.926 54.000 0.110 0.000 0.867 52 D CB -0.438 40.420 40.800 0.096 0.000 0.933 52 D HN 0.301 nan 8.370 nan 0.000 0.520 53 G N 0.279 109.104 108.800 0.042 0.000 2.175 53 G HA2 -0.370 3.614 3.960 0.040 0.000 0.265 53 G HA3 -0.370 3.614 3.960 0.040 0.000 0.265 53 G C 0.112 175.025 174.900 0.021 0.000 0.979 53 G CA 0.511 45.622 45.100 0.018 0.000 0.663 53 G HN 0.488 nan 8.290 nan 0.000 0.533 54 K N 0.055 120.474 120.400 0.033 0.000 2.270 54 K HA 0.505 4.849 4.320 0.040 0.000 0.276 54 K C 0.513 177.128 176.600 0.025 0.000 1.023 54 K CA -0.641 55.662 56.287 0.028 0.000 0.955 54 K CB 1.881 34.401 32.500 0.033 0.000 0.975 54 K HN 0.031 nan 8.250 nan 0.000 0.471 55 V N 4.032 123.956 119.914 0.018 0.000 2.546 55 V HA 0.247 4.391 4.120 0.040 0.000 0.284 55 V C 0.166 176.271 176.094 0.017 0.000 1.050 55 V CA -0.440 61.868 62.300 0.014 0.000 0.981 55 V CB 0.837 32.665 31.823 0.008 0.000 0.990 55 V HN 0.670 nan 8.190 nan 0.000 0.474 56 R N 2.733 123.244 120.500 0.018 0.000 2.628 56 R HA 0.673 5.037 4.340 0.040 0.000 0.288 56 R C -1.190 175.119 176.300 0.015 0.000 0.980 56 R CA -0.571 55.541 56.100 0.020 0.000 0.891 56 R CB 2.040 32.357 30.300 0.027 0.000 1.188 56 R HN 0.637 nan 8.270 nan 0.000 0.450 57 S N 2.893 118.602 115.700 0.014 0.000 2.594 57 S HA 0.674 5.168 4.470 0.040 0.000 0.296 57 S C -0.103 174.506 174.600 0.014 0.000 1.124 57 S CA -0.801 57.406 58.200 0.011 0.000 1.011 57 S CB 1.355 64.560 63.200 0.008 0.000 1.016 57 S HN 0.589 nan 8.310 nan 0.000 0.485 58 I N -0.463 120.115 120.570 0.014 0.000 3.042 58 I HA 0.884 5.078 4.170 0.040 0.000 0.310 58 I C -1.432 174.695 176.117 0.016 0.000 1.117 58 I CA -1.241 60.069 61.300 0.017 0.000 1.003 58 I CB 1.992 40.004 38.000 0.019 0.000 1.228 58 I HN 0.287 nan 8.210 nan 0.000 0.443 59 V N 2.972 122.899 119.914 0.020 0.000 2.540 59 V HA 0.658 4.802 4.120 0.040 0.000 0.302 59 V C -0.322 175.785 176.094 0.022 0.000 1.035 59 V CA -0.519 61.794 62.300 0.022 0.000 0.873 59 V CB 1.641 33.482 31.823 0.030 0.000 0.992 59 V HN 0.674 nan 8.190 nan 0.000 0.428 60 K N 3.764 124.173 120.400 0.015 0.000 2.508 60 K HA 0.576 4.920 4.320 0.040 0.000 0.260 60 K C -3.053 173.549 176.600 0.004 0.000 0.949 60 K CA -2.287 54.006 56.287 0.010 0.000 0.834 60 K CB 2.581 35.086 32.500 0.008 0.000 1.365 60 K HN 0.247 nan 8.250 nan 0.000 0.437 61 P HA 0.030 nan 4.420 nan 0.000 0.269 61 P C 0.757 178.054 177.300 -0.006 0.000 1.209 61 P CA 0.073 63.167 63.100 -0.009 0.000 0.776 61 P CB 0.452 32.139 31.700 -0.021 0.000 0.876 62 T N -2.142 112.409 114.554 -0.005 0.000 3.007 62 T HA -0.131 4.243 4.350 0.040 0.000 0.270 62 T C 1.499 176.197 174.700 -0.005 0.000 1.107 62 T CA 1.406 63.504 62.100 -0.004 0.000 1.118 62 T CB -0.886 67.980 68.868 -0.003 0.000 0.889 62 T HN 0.421 nan 8.240 nan 0.000 0.506 63 S N 1.085 116.781 115.700 -0.007 0.000 2.496 63 S HA 0.490 4.983 4.470 0.040 0.000 0.224 63 S C 1.194 175.790 174.600 -0.006 0.000 0.996 63 S CA -0.116 58.080 58.200 -0.007 0.000 0.927 63 S CB -0.455 62.739 63.200 -0.010 0.000 0.774 63 S HN 0.809 nan 8.310 nan 0.000 0.524 64 A N 1.279 124.095 122.820 -0.006 0.000 2.296 64 A HA 0.560 4.904 4.320 0.040 0.000 0.264 64 A C 0.147 177.731 177.584 -0.000 0.000 1.097 64 A CA -0.452 51.583 52.037 -0.004 0.000 0.811 64 A CB 0.279 19.276 19.000 -0.004 0.000 1.072 64 A HN 0.535 nan 8.150 nan 0.000 0.495 65 E N -1.173 119.028 120.200 0.002 0.000 2.244 65 E HA 0.549 4.923 4.350 0.040 0.000 0.266 65 E C -0.948 175.657 176.600 0.009 0.000 0.914 65 E CA -0.784 55.619 56.400 0.005 0.000 0.794 65 E CB 2.102 31.805 29.700 0.005 0.000 1.210 65 E HN 0.651 nan 8.360 nan 0.000 0.414 66 V N -1.556 118.365 119.914 0.012 0.000 3.102 66 V HA 0.518 4.662 4.120 0.040 0.000 0.312 66 V C -0.869 175.237 176.094 0.021 0.000 1.135 66 V CA -1.120 61.190 62.300 0.017 0.000 1.022 66 V CB 2.105 33.940 31.823 0.019 0.000 1.056 66 V HN 0.478 nan 8.190 nan 0.000 0.436 67 D N 1.269 121.685 120.400 0.026 0.000 2.256 67 D HA 0.608 5.272 4.640 0.040 0.000 0.250 67 D C -0.544 175.781 176.300 0.040 0.000 1.093 67 D CA 0.130 54.148 54.000 0.030 0.000 0.882 67 D CB 1.968 42.786 40.800 0.030 0.000 1.185 67 D HN 0.513 nan 8.370 nan 0.000 0.437 68 V N 4.344 124.282 119.914 0.040 0.000 2.604 68 V HA 0.380 4.524 4.120 0.040 0.000 0.305 68 V C -2.261 173.859 176.094 0.043 0.000 1.043 68 V CA -1.647 60.686 62.300 0.055 0.000 0.888 68 V CB 2.384 34.239 31.823 0.052 0.000 0.995 68 V HN 0.438 nan 8.190 nan 0.000 0.429 69 P HA 0.372 nan 4.420 nan 0.000 0.290 69 P C -1.075 176.198 177.300 -0.045 0.000 1.276 69 P CA -0.359 62.748 63.100 0.012 0.000 0.808 69 P CB 1.335 33.052 31.700 0.028 0.000 0.966 70 I N 4.990 125.527 120.570 -0.054 0.000 2.325 70 I HA 0.293 4.487 4.170 0.040 0.000 0.291 70 I C 0.767 176.796 176.117 -0.147 0.000 1.019 70 I CA -0.630 60.614 61.300 -0.095 0.000 1.302 70 I CB 0.224 38.188 38.000 -0.061 0.000 1.401 70 I HN 0.265 nan 8.210 nan 0.000 0.485 71 I N 5.789 126.200 120.570 -0.265 0.000 2.330 71 I HA 0.245 4.439 4.170 0.040 0.000 0.289 71 I C 0.002 175.890 176.117 -0.381 0.000 1.001 71 I CA -0.566 60.519 61.300 -0.358 0.000 1.193 71 I CB 1.219 38.824 38.000 -0.659 0.000 1.345 71 I HN 0.384 nan 8.210 nan 0.000 0.461 72 D N 7.199 127.434 120.400 -0.276 0.000 2.210 72 D HA 0.350 5.014 4.640 0.040 0.000 0.249 72 D C -0.336 175.733 176.300 -0.385 0.000 1.062 72 D CA -0.310 53.526 54.000 -0.273 0.000 0.891 72 D CB 1.830 42.536 40.800 -0.156 0.000 1.186 72 D HN 0.400 nan 8.370 nan 0.000 0.432 73 K N 2.267 122.429 120.400 -0.397 0.000 2.376 73 K HA 0.427 4.771 4.320 0.040 0.000 0.257 73 K C -0.218 176.180 176.600 -0.336 0.000 0.939 73 K CA -0.904 55.145 56.287 -0.398 0.000 0.809 73 K CB 2.207 34.471 32.500 -0.394 0.000 1.121 73 K HN 0.070 nan 8.250 nan 0.000 0.425 74 K N 1.198 121.289 120.400 -0.515 0.000 2.480 74 K HA 0.426 4.770 4.320 0.040 0.000 0.258 74 K C -0.638 175.861 176.600 -0.168 0.000 0.990 74 K CA -0.827 55.249 56.287 -0.351 0.000 0.857 74 K CB 2.214 34.497 32.500 -0.361 0.000 1.384 74 K HN 0.449 nan 8.250 nan 0.000 0.446 75 T N 1.006 115.584 114.554 0.040 0.000 2.799 75 T HA 0.633 5.007 4.350 0.040 0.000 0.286 75 T C -0.419 174.420 174.700 0.231 0.000 0.973 75 T CA -0.461 61.712 62.100 0.122 0.000 1.035 75 T CB 1.170 70.084 68.868 0.077 0.000 0.932 75 T HN 0.620 nan 8.240 nan 0.000 0.469 76 A N 2.908 125.872 122.820 0.239 0.000 2.532 76 A HA 0.792 5.136 4.320 0.040 0.000 0.290 76 A C -1.087 176.545 177.584 0.080 0.000 1.143 76 A CA -0.863 51.281 52.037 0.179 0.000 0.728 76 A CB 1.765 20.882 19.000 0.195 0.000 1.317 76 A HN 0.678 nan 8.150 nan 0.000 0.414 77 Q N 0.390 120.202 119.800 0.020 0.000 2.337 77 Q HA 0.584 4.948 4.340 0.040 0.000 0.266 77 Q C -1.509 174.489 176.000 -0.004 0.000 1.023 77 Q CA -0.681 55.124 55.803 0.003 0.000 0.829 77 Q CB 1.953 30.677 28.738 -0.022 0.000 1.306 77 Q HN 0.579 nan 8.270 nan 0.000 0.449 78 V N 6.104 126.019 119.914 0.002 0.000 2.446 78 V HA -0.013 4.131 4.120 0.040 0.000 0.276 78 V C 0.980 177.069 176.094 -0.008 0.000 1.030 78 V CA 0.215 62.514 62.300 -0.002 0.000 1.033 78 V CB 0.396 32.220 31.823 0.002 0.000 0.993 78 V HN 0.825 nan 8.190 nan 0.000 0.477 79 I N 3.484 124.046 120.570 -0.014 0.000 2.628 79 I HA 0.325 4.519 4.170 0.040 0.000 0.255 79 I C 1.011 177.122 176.117 -0.010 0.000 1.119 79 I CA 0.913 62.204 61.300 -0.016 0.000 1.448 79 I CB -0.281 37.703 38.000 -0.026 0.000 1.133 79 I HN 0.678 nan 8.210 nan 0.000 0.438 80 A N 1.107 123.922 122.820 -0.009 0.000 2.513 80 A HA 0.691 5.035 4.320 0.040 0.000 0.296 80 A C -1.015 176.566 177.584 -0.005 0.000 1.052 80 A CA -0.349 51.684 52.037 -0.006 0.000 0.714 80 A CB 1.271 20.267 19.000 -0.007 0.000 1.279 80 A HN 0.068 nan 8.150 nan 0.000 0.397 81 I N 1.819 122.387 120.570 -0.003 0.000 2.378 81 I HA 0.507 4.701 4.170 0.040 0.000 0.291 81 I C 0.440 176.555 176.117 -0.002 0.000 0.992 81 I CA -0.225 61.074 61.300 -0.002 0.000 1.154 81 I CB 2.172 40.171 38.000 -0.002 0.000 1.315 81 I HN 0.669 nan 8.210 nan 0.000 0.448 82 T N 5.616 120.169 114.554 -0.002 0.000 2.927 82 T HA 0.413 4.787 4.350 0.040 0.000 0.286 82 T C -1.962 172.737 174.700 -0.001 0.000 1.040 82 T CA -1.752 60.347 62.100 -0.002 0.000 1.010 82 T CB 1.770 70.637 68.868 -0.002 0.000 1.177 82 T HN 0.280 nan 8.240 nan 0.000 0.546 83 P HA 0.080 nan 4.420 nan 0.000 0.225 83 P C 0.186 177.486 177.300 -0.000 0.000 1.148 83 P CA 0.901 64.001 63.100 -0.001 0.000 0.779 83 P CB 0.248 31.947 31.700 -0.001 0.000 0.780 84 D N -2.672 117.728 120.400 0.000 0.000 2.480 84 D HA 0.060 4.724 4.640 0.040 0.000 0.243 84 D C 0.791 177.092 176.300 0.003 0.000 1.120 84 D CA 0.718 54.718 54.000 0.001 0.000 0.835 84 D CB 0.723 41.523 40.800 0.001 0.000 1.204 84 D HN 0.224 nan 8.370 nan 0.000 0.513 85 T N -1.734 112.821 114.554 0.002 0.000 2.843 85 T HA 0.586 4.960 4.350 0.040 0.000 0.302 85 T C -1.008 173.694 174.700 0.003 0.000 1.232 85 T CA -0.696 61.406 62.100 0.004 0.000 1.009 85 T CB 2.387 71.258 68.868 0.004 0.000 1.254 85 T HN -0.243 nan 8.240 nan 0.000 0.504 86 V N 2.182 122.099 119.914 0.005 0.000 2.448 86 V HA 0.536 4.680 4.120 0.040 0.000 0.295 86 V C -0.129 175.968 176.094 0.005 0.000 1.025 86 V CA -0.760 61.541 62.300 0.003 0.000 0.859 86 V CB 1.367 33.191 31.823 0.002 0.000 0.988 86 V HN 1.013 nan 8.190 nan 0.000 0.431 87 Q N 5.248 125.048 119.800 0.000 0.000 2.314 87 Q HA 0.712 5.076 4.340 0.040 0.000 0.259 87 Q C -0.899 175.098 176.000 -0.006 0.000 0.951 87 Q CA -0.461 55.340 55.803 -0.003 0.000 0.909 87 Q CB 1.492 30.223 28.738 -0.012 0.000 1.236 87 Q HN 0.884 nan 8.270 nan 0.000 0.444 88 I N 0.321 120.891 120.570 0.002 0.000 3.002 88 I HA 0.666 4.860 4.170 0.040 0.000 0.310 88 I C -1.272 174.839 176.117 -0.010 0.000 1.087 88 I CA -1.260 60.037 61.300 -0.006 0.000 1.017 88 I CB 2.511 40.499 38.000 -0.019 0.000 1.226 88 I HN 0.634 nan 8.210 nan 0.000 0.443 89 M N 3.509 123.087 119.600 -0.037 0.000 2.267 89 M HA 0.303 4.807 4.480 0.040 0.000 0.289 89 M C -1.396 174.875 176.300 -0.049 0.000 1.043 89 M CA -0.493 54.753 55.300 -0.090 0.000 0.928 89 M CB 1.924 34.415 32.600 -0.182 0.000 1.613 89 M HN 0.821 nan 8.290 nan 0.000 0.450 90 D N 4.733 125.163 120.400 0.050 0.000 2.450 90 D HA 0.018 4.682 4.640 0.040 0.000 0.247 90 D C 0.762 177.048 176.300 -0.024 0.000 1.162 90 D CA 0.056 54.172 54.000 0.193 0.000 0.879 90 D CB 0.911 41.942 40.800 0.384 0.000 1.163 90 D HN 0.668 nan 8.370 nan 0.000 0.472 91 M N 3.081 122.693 119.600 0.020 0.000 2.686 91 M HA -0.088 4.416 4.480 0.040 0.000 0.246 91 M C 1.463 177.813 176.300 0.085 0.000 1.096 91 M CA 0.951 56.218 55.300 -0.055 0.000 1.076 91 M CB -0.621 31.989 32.600 0.017 0.000 1.504 91 M HN 0.636 nan 8.290 nan 0.000 0.524 92 E N -1.247 119.049 120.200 0.160 0.000 2.354 92 E HA -0.003 4.371 4.350 0.040 0.000 0.203 92 E C 1.542 178.332 176.600 0.315 0.000 0.841 92 E CA 0.838 57.382 56.400 0.239 0.000 1.046 92 E CB -0.266 29.526 29.700 0.154 0.000 1.040 92 E HN 0.307 nan 8.360 nan 0.000 0.504 93 T N -3.126 111.587 114.554 0.266 0.000 3.057 93 T HA 0.022 4.396 4.350 0.040 0.000 0.254 93 T C 0.210 175.102 174.700 0.320 0.000 1.094 93 T CA 0.367 62.612 62.100 0.243 0.000 1.088 93 T CB -0.443 68.534 68.868 0.181 0.000 0.934 93 T HN 0.244 nan 8.240 nan 0.000 0.497 94 Y N 0.752 121.073 120.300 0.035 0.000 4.798 94 Y HA -0.192 4.382 4.550 0.040 0.000 0.237 94 Y C 0.456 176.313 175.900 -0.071 0.000 1.017 94 Y CA 0.309 58.406 58.100 -0.006 0.000 2.010 94 Y CB -2.292 36.163 38.460 -0.009 0.000 1.582 94 Y HN 0.584 nan 8.280 nan 0.000 0.621 95 E N 0.737 120.909 120.200 -0.047 0.000 2.373 95 E HA 0.277 4.651 4.350 0.040 0.000 0.267 95 E C 0.081 176.373 176.600 -0.513 0.000 1.032 95 E CA 0.302 56.537 56.400 -0.274 0.000 0.889 95 E CB 0.709 30.204 29.700 -0.342 0.000 0.984 95 E HN 0.194 nan 8.360 nan 0.000 0.425 96 T N 3.820 118.046 114.554 -0.546 0.000 2.907 96 T HA 0.479 4.853 4.350 0.040 0.000 0.284 96 T C -0.906 173.341 174.700 -0.756 0.000 1.004 96 T CA -0.271 61.542 62.100 -0.478 0.000 1.063 96 T CB 0.309 69.037 68.868 -0.234 0.000 0.992 96 T HN 0.279 nan 8.240 nan 0.000 0.483 97 F N 0.759 120.622 119.950 -0.145 0.000 2.578 97 F HA 0.478 5.029 4.527 0.041 0.000 0.311 97 F C 0.271 176.006 175.800 -0.108 0.000 1.094 97 F CA -1.010 56.905 58.000 -0.142 0.000 0.923 97 F CB 2.043 40.901 39.000 -0.237 0.000 1.230 97 F HN 0.422 nan 8.300 nan 0.000 0.450 98 E N 2.327 122.588 120.200 0.102 0.000 2.255 98 E HA 0.542 4.916 4.350 0.040 0.000 0.256 98 E C -1.343 175.283 176.600 0.044 0.000 0.887 98 E CA -0.833 55.594 56.400 0.045 0.000 0.782 98 E CB 2.670 32.378 29.700 0.014 0.000 1.214 98 E HN 0.455 nan 8.360 nan 0.000 0.417 99 V N 0.258 120.193 119.914 0.034 0.000 2.815 99 V HA 0.682 4.826 4.120 0.040 0.000 0.314 99 V C -2.545 173.561 176.094 0.020 0.000 1.064 99 V CA -2.840 59.478 62.300 0.029 0.000 0.952 99 V CB 1.524 33.369 31.823 0.037 0.000 1.020 99 V HN 0.427 nan 8.190 nan 0.000 0.439 100 P HA 0.131 nan 4.420 nan 0.000 0.268 100 P C 0.848 178.159 177.300 0.018 0.000 1.205 100 P CA -0.117 62.992 63.100 0.015 0.000 0.771 100 P CB 1.101 32.809 31.700 0.014 0.000 0.858 101 I N 2.155 122.732 120.570 0.011 0.000 2.454 101 I HA -0.192 4.002 4.170 0.040 0.000 0.254 101 I C 1.639 177.762 176.117 0.009 0.000 1.156 101 I CA 1.752 63.057 61.300 0.008 0.000 1.433 101 I CB -0.756 37.246 38.000 0.003 0.000 1.082 101 I HN 0.470 nan 8.210 nan 0.000 0.432 102 D N -0.565 119.843 120.400 0.014 0.000 2.178 102 D HA -0.152 4.512 4.640 0.040 0.000 0.217 102 D C 1.817 178.134 176.300 0.028 0.000 0.992 102 D CA 2.088 56.097 54.000 0.015 0.000 0.895 102 D CB -0.986 39.823 40.800 0.016 0.000 1.031 102 D HN 0.297 nan 8.370 nan 0.000 0.453 103 T N -2.321 112.263 114.554 0.050 0.000 2.962 103 T HA 0.089 4.463 4.350 0.040 0.000 0.270 103 T C 2.068 176.854 174.700 0.143 0.000 1.088 103 T CA 1.073 63.232 62.100 0.098 0.000 1.127 103 T CB -0.776 68.164 68.868 0.120 0.000 0.883 103 T HN 0.308 nan 8.240 nan 0.000 0.493 104 G N 0.579 109.438 108.800 0.099 0.000 2.920 104 G HA2 0.412 4.396 3.960 0.040 0.000 0.208 104 G HA3 0.412 4.396 3.960 0.040 0.000 0.208 104 G C 0.041 174.969 174.900 0.046 0.000 1.159 104 G CA -0.106 45.058 45.100 0.108 0.000 0.784 104 G HN 0.516 nan 8.290 nan 0.000 0.535 105 V N 0.114 120.034 119.914 0.009 0.000 2.760 105 V HA 0.700 4.843 4.120 0.040 0.000 0.309 105 V C 0.193 176.244 176.094 -0.072 0.000 1.077 105 V CA -1.441 60.836 62.300 -0.038 0.000 0.910 105 V CB 1.515 33.322 31.823 -0.026 0.000 1.008 105 V HN 0.266 nan 8.190 nan 0.000 0.424 106 A N 1.866 124.611 122.820 -0.124 0.000 2.477 106 A HA 0.238 4.582 4.320 0.040 0.000 0.246 106 A C 1.094 178.624 177.584 -0.090 0.000 1.078 106 A CA -0.070 51.881 52.037 -0.143 0.000 0.770 106 A CB -0.050 18.828 19.000 -0.203 0.000 1.011 106 A HN 0.927 nan 8.150 nan 0.000 0.494 107 D N 1.563 121.918 120.400 -0.075 0.000 2.133 107 D HA -0.207 4.457 4.640 0.040 0.000 0.195 107 D C 1.706 177.978 176.300 -0.047 0.000 0.997 107 D CA 2.002 55.972 54.000 -0.050 0.000 0.840 107 D CB -0.066 40.710 40.800 -0.041 0.000 0.947 107 D HN 0.945 nan 8.370 nan 0.000 0.452 108 E N 0.796 120.962 120.200 -0.057 0.000 2.515 108 E HA -0.104 4.270 4.350 0.040 0.000 0.201 108 E C 1.930 178.504 176.600 -0.043 0.000 1.071 108 E CA 0.586 56.958 56.400 -0.047 0.000 0.880 108 E CB -0.351 29.319 29.700 -0.050 0.000 0.828 108 E HN 0.511 nan 8.360 nan 0.000 0.540 109 I N -3.943 116.597 120.570 -0.049 0.000 4.670 109 I HA 0.245 4.439 4.170 0.040 0.000 0.339 109 I C 2.128 178.226 176.117 -0.033 0.000 1.310 109 I CA -0.731 60.545 61.300 -0.040 0.000 1.288 109 I CB 0.136 38.107 38.000 -0.048 0.000 1.427 109 I HN -0.150 nan 8.210 nan 0.000 0.494 110 R N 2.101 122.581 120.500 -0.034 0.000 2.103 110 R HA -0.213 4.150 4.340 0.040 0.000 0.242 110 R C 1.222 177.512 176.300 -0.017 0.000 1.142 110 R CA 2.801 58.886 56.100 -0.025 0.000 0.960 110 R CB -0.239 30.047 30.300 -0.023 0.000 0.858 110 R HN 0.387 nan 8.270 nan 0.000 0.439 111 D N -0.103 120.287 120.400 -0.017 0.000 2.264 111 D HA -0.117 4.547 4.640 0.040 0.000 0.208 111 D C 1.455 177.749 176.300 -0.011 0.000 0.966 111 D CA 0.950 54.943 54.000 -0.012 0.000 0.864 111 D CB 0.053 40.846 40.800 -0.012 0.000 0.933 111 D HN 0.242 nan 8.370 nan 0.000 0.499 112 Q N -0.342 119.451 119.800 -0.012 0.000 2.392 112 Q HA 0.234 4.598 4.340 0.040 0.000 0.203 112 Q C 0.210 176.206 176.000 -0.008 0.000 0.917 112 Q CA -0.057 55.740 55.803 -0.010 0.000 0.939 112 Q CB 0.315 29.047 28.738 -0.011 0.000 1.063 112 Q HN 0.295 nan 8.270 nan 0.000 0.516 113 L N 1.112 122.330 121.223 -0.009 0.000 2.485 113 L HA 0.108 4.472 4.340 0.040 0.000 0.275 113 L C 0.179 177.046 176.870 -0.004 0.000 1.207 113 L CA 0.450 55.286 54.840 -0.006 0.000 0.855 113 L CB 0.376 42.430 42.059 -0.008 0.000 1.114 113 L HN 0.014 nan 8.230 nan 0.000 0.485 114 K N 2.036 122.435 120.400 -0.001 0.000 2.546 114 K HA 0.280 4.624 4.320 0.040 0.000 0.264 114 K C -1.113 175.487 176.600 0.000 0.000 0.937 114 K CA -0.755 55.532 56.287 -0.001 0.000 0.833 114 K CB 1.768 34.269 32.500 0.000 0.000 1.378 114 K HN 0.493 nan 8.250 nan 0.000 0.432 115 E N 0.534 120.734 120.200 -0.000 0.000 2.413 115 E HA 0.135 4.509 4.350 0.040 0.000 0.263 115 E C 0.636 177.237 176.600 0.001 0.000 1.015 115 E CA 1.181 57.581 56.400 -0.000 0.000 0.916 115 E CB 0.605 30.304 29.700 -0.001 0.000 0.947 115 E HN 0.882 nan 8.360 nan 0.000 0.440 116 G N 2.483 111.283 108.800 0.001 0.000 2.241 116 G HA2 -0.282 3.701 3.960 0.040 0.000 0.244 116 G HA3 -0.282 3.701 3.960 0.040 0.000 0.244 116 G C 0.427 175.330 174.900 0.006 0.000 0.998 116 G CA 0.254 45.356 45.100 0.003 0.000 0.621 116 G HN 0.623 nan 8.290 nan 0.000 0.519 117 I N -0.974 119.600 120.570 0.007 0.000 2.713 117 I HA 0.648 4.841 4.170 0.040 0.000 0.300 117 I C -0.197 175.929 176.117 0.015 0.000 1.009 117 I CA -1.136 60.170 61.300 0.010 0.000 1.305 117 I CB 0.766 38.771 38.000 0.009 0.000 1.430 117 I HN -0.084 nan 8.210 nan 0.000 0.546 118 N N 3.519 122.231 118.700 0.021 0.000 2.509 118 N HA 0.598 5.362 4.740 0.040 0.000 0.287 118 N C -0.483 175.051 175.510 0.039 0.000 1.121 118 N CA -0.373 52.696 53.050 0.033 0.000 0.977 118 N CB 2.144 40.652 38.487 0.035 0.000 1.167 118 N HN 0.653 nan 8.380 nan 0.000 0.476 119 V N -1.844 118.106 119.914 0.061 0.000 3.160 119 V HA 0.591 4.734 4.120 0.040 0.000 0.310 119 V C -0.410 175.749 176.094 0.107 0.000 1.181 119 V CA -1.031 61.309 62.300 0.067 0.000 1.047 119 V CB 2.160 34.018 31.823 0.058 0.000 1.068 119 V HN 0.646 nan 8.190 nan 0.000 0.441 120 E N 1.060 121.314 120.200 0.091 0.000 2.151 120 E HA 0.565 4.938 4.350 0.040 0.000 0.275 120 E C -1.641 175.041 176.600 0.136 0.000 0.936 120 E CA -0.717 55.748 56.400 0.107 0.000 0.777 120 E CB 1.587 31.356 29.700 0.115 0.000 1.108 120 E HN 0.838 nan 8.360 nan 0.000 0.401 121 Y N 2.107 122.456 120.300 0.082 0.000 2.549 121 Y HA 0.742 5.314 4.550 0.037 0.000 0.339 121 Y C -1.392 174.668 175.900 0.265 0.000 1.053 121 Y CA -1.232 56.894 58.100 0.042 0.000 1.105 121 Y CB 0.909 39.315 38.460 -0.091 0.000 1.258 121 Y HN 0.343 nan 8.280 nan 0.000 0.478 122 W N 1.707 122.938 121.300 -0.115 0.000 2.689 122 W HA 0.558 5.239 4.660 0.034 0.000 0.340 122 W C -0.680 175.814 176.519 -0.041 0.000 1.060 122 W CA -1.153 56.079 57.345 -0.188 0.000 1.218 122 W CB 1.875 31.238 29.460 -0.161 0.000 1.410 122 W HN 0.582 nan 8.180 nan 0.000 0.528 123 E N 1.664 121.933 120.200 0.115 0.000 2.246 123 E HA 0.460 4.834 4.350 0.040 0.000 0.266 123 E C -1.559 175.089 176.600 0.081 0.000 0.880 123 E CA -0.161 56.316 56.400 0.128 0.000 0.762 123 E CB 2.323 32.082 29.700 0.099 0.000 1.180 123 E HN 0.358 nan 8.360 nan 0.000 0.416 124 T N 5.183 119.824 114.554 0.145 0.000 3.172 124 T HA 0.323 4.696 4.350 0.040 0.000 0.320 124 T C -0.456 174.314 174.700 0.117 0.000 1.085 124 T CA -0.415 61.743 62.100 0.096 0.000 1.052 124 T CB 0.183 69.093 68.868 0.071 0.000 1.107 124 T HN 0.428 nan 8.240 nan 0.000 0.458 125 L N 3.490 124.754 121.223 0.068 0.000 3.717 125 L HA -0.204 4.159 4.340 0.040 0.000 0.414 125 L C 1.529 178.422 176.870 0.038 0.000 1.228 125 L CA 1.652 56.522 54.840 0.050 0.000 0.918 125 L CB -2.650 39.442 42.059 0.054 0.000 1.865 125 L HN 1.388 nan 8.230 nan 0.000 0.922 126 G N -1.148 107.687 108.800 0.057 0.000 2.212 126 G HA2 -0.357 3.627 3.960 0.040 0.000 0.266 126 G HA3 -0.357 3.627 3.960 0.040 0.000 0.266 126 G C 0.709 175.636 174.900 0.045 0.000 0.978 126 G CA 0.711 45.848 45.100 0.062 0.000 0.632 126 G HN 0.474 nan 8.290 nan 0.000 0.537 127 R N -0.227 120.281 120.500 0.012 0.000 2.404 127 R HA 0.612 4.976 4.340 0.040 0.000 0.291 127 R C -0.430 175.941 176.300 0.118 0.000 1.025 127 R CA -0.469 55.578 56.100 -0.089 0.000 0.991 127 R CB 0.932 30.963 30.300 -0.449 0.000 1.053 127 R HN 0.198 nan 8.270 nan 0.000 0.479 128 I N 1.778 122.404 120.570 0.092 0.000 2.493 128 I HA 0.361 4.555 4.170 0.040 0.000 0.298 128 I C -0.152 176.169 176.117 0.341 0.000 0.998 128 I CA -0.343 61.066 61.300 0.182 0.000 1.137 128 I CB 1.667 39.638 38.000 -0.050 0.000 1.310 128 I HN 0.378 nan 8.210 nan 0.000 0.445 129 K N 5.749 126.321 120.400 0.288 0.000 2.535 129 K HA 0.596 4.940 4.320 0.040 0.000 0.250 129 K C -1.454 175.147 176.600 0.002 0.000 0.948 129 K CA -0.483 55.888 56.287 0.139 0.000 0.796 129 K CB 1.489 33.970 32.500 -0.032 0.000 1.216 129 K HN 0.536 nan 8.250 nan 0.000 0.432 130 I N 6.063 126.618 120.570 -0.025 0.000 2.379 130 I HA 0.035 4.229 4.170 0.040 0.000 0.290 130 I C 0.998 177.004 176.117 -0.184 0.000 1.063 130 I CA -0.270 61.005 61.300 -0.041 0.000 1.351 130 I CB 0.864 38.855 38.000 -0.015 0.000 1.410 130 I HN 0.633 nan 8.210 nan 0.000 0.505 131 M N 5.277 124.696 119.600 -0.302 0.000 2.657 131 M HA 0.232 4.736 4.480 0.040 0.000 0.262 131 M C 0.617 176.760 176.300 -0.261 0.000 1.213 131 M CA 1.098 56.107 55.300 -0.485 0.000 1.182 131 M CB -0.157 31.756 32.600 -1.145 0.000 1.303 131 M HN 0.463 nan 8.290 nan 0.000 0.501 132 R N -0.358 120.064 120.500 -0.129 0.000 2.774 132 R HA 0.646 5.010 4.340 0.040 0.000 0.272 132 R C -1.001 175.290 176.300 -0.015 0.000 1.000 132 R CA -0.732 55.335 56.100 -0.054 0.000 0.906 132 R CB 2.219 32.515 30.300 -0.007 0.000 1.227 132 R HN 0.022 nan 8.270 nan 0.000 0.468 133 I N 2.468 123.033 120.570 -0.009 0.000 2.353 133 I HA 0.190 4.384 4.170 0.040 0.000 0.293 133 I C 0.169 176.294 176.117 0.014 0.000 0.992 133 I CA -0.889 60.413 61.300 0.004 0.000 1.268 133 I CB 1.155 39.154 38.000 -0.002 0.000 1.387 133 I HN 0.175 nan 8.210 nan 0.000 0.478 134 K N 5.020 125.434 120.400 0.023 0.000 2.412 134 K HA 0.249 4.593 4.320 0.040 0.000 0.281 134 K C 0.243 176.854 176.600 0.019 0.000 1.027 134 K CA -0.088 56.214 56.287 0.026 0.000 0.989 134 K CB 0.849 33.367 32.500 0.031 0.000 0.935 134 K HN 0.807 nan 8.250 nan 0.000 0.475 135 G N 1.422 110.232 108.800 0.018 0.000 2.531 135 G HA2 0.245 4.229 3.960 0.040 0.000 0.313 135 G HA3 0.245 4.229 3.960 0.040 0.000 0.313 135 G C -0.597 174.312 174.900 0.015 0.000 1.238 135 G CA -0.697 44.412 45.100 0.014 0.000 0.994 135 G HN 0.664 nan 8.290 nan 0.000 0.493 136 E N -0.757 119.450 120.200 0.013 0.000 2.565 136 E HA 0.332 4.706 4.350 0.040 0.000 0.268 136 E C 0.652 177.260 176.600 0.014 0.000 1.000 136 E CA 0.211 56.618 56.400 0.012 0.000 0.964 136 E CB 0.004 29.710 29.700 0.010 0.000 0.955 136 E HN 1.636 nan 8.360 nan 0.000 0.459 137 G N 0.000 108.809 108.800 0.014 0.000 5.446 137 G HA2 0.000 3.984 3.960 0.040 0.000 0.244 137 G HA3 0.000 3.984 3.960 0.040 0.000 0.244 137 G CA 0.000 45.109 45.100 0.015 0.000 0.502 137 G HN 0.000 nan 8.290 nan 0.000 0.925