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 3iz6_1_J DATA FIRST_RESID 1 DATA SEQUENCE MAAADVAYAP PMKSGKIGFE SSQEVQHRIR ITLSSKSVKN LEKVCGDLVK DATA SEQUENCE GAKDKSLKVK GPVRMPTKVL HITTRKSPCG EGTNTWDRFE MRVHKRVIDL DATA SEQUENCE VSSADVVKQI TSITIEPGVE VEVTISDQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 A N -0.316 122.504 122.820 0.001 0.000 2.435 2 A HA 1.161 5.481 4.320 -0.000 0.000 0.296 2 A C 0.423 178.008 177.584 0.001 0.000 1.147 2 A CA -0.143 51.894 52.037 0.001 0.000 0.775 2 A CB 0.904 nan 19.000 nan 0.000 1.340 2 A HN 2.980 nan 8.150 nan 0.000 0.427 3 A N -1.091 121.729 122.820 0.001 0.000 2.441 3 A HA 0.562 4.882 4.320 -0.000 0.000 0.666 3 A C -0.352 177.232 177.584 0.001 0.000 0.212 3 A CA 0.128 52.165 52.037 0.001 0.000 0.178 3 A CB -1.462 nan 19.000 nan 0.000 3.848 3 A HN 2.656 nan 8.150 nan 0.000 0.538 4 A N 1.262 124.083 122.820 0.001 0.000 2.357 4 A HA 0.914 5.234 4.320 -0.000 0.000 0.295 4 A C -0.332 177.253 177.584 0.001 0.000 1.121 4 A CA 0.852 52.890 52.037 0.001 0.000 0.742 4 A CB 0.830 nan 19.000 nan 0.000 1.181 4 A HN 2.252 nan 8.150 nan 0.000 0.454 5 D N 0.940 121.342 120.400 0.002 0.000 2.492 5 D HA 0.719 5.359 4.640 -0.000 0.000 0.248 5 D C -0.567 175.734 176.300 0.002 0.000 1.101 5 D CA 0.200 54.202 54.000 0.002 0.000 0.840 5 D CB 1.441 nan 40.800 nan 0.000 1.209 5 D HN 1.672 nan 8.370 nan 0.000 0.524 6 V N -0.336 119.579 119.914 0.002 0.000 2.513 6 V HA 0.937 5.057 4.120 -0.000 0.000 0.299 6 V C 0.802 176.897 176.094 0.003 0.000 1.035 6 V CA 0.183 62.484 62.300 0.002 0.000 0.889 6 V CB 1.288 nan 31.823 nan 0.000 0.988 6 V HN 1.215 nan 8.190 nan 0.000 0.440 7 A N 2.413 125.235 122.820 0.003 0.000 2.290 7 A HA 0.905 5.225 4.320 -0.000 0.000 0.204 7 A C 1.055 178.641 177.584 0.003 0.000 2.001 7 A CA 1.271 53.311 52.037 0.004 0.000 1.643 7 A CB -0.179 nan 19.000 nan 0.000 1.293 7 A HN 2.334 nan 8.150 nan 0.000 0.474 8 Y N -2.657 117.645 120.300 0.004 0.000 3.065 8 Y HA 0.612 5.162 4.550 -0.000 0.000 0.135 8 Y C 1.562 177.464 175.900 0.004 0.000 0.909 8 Y CA 0.659 58.761 58.100 0.003 0.000 1.898 8 Y CB -0.870 nan 38.460 nan 0.000 1.298 8 Y HN 2.064 nan 8.280 nan 0.000 0.255 9 A N 2.012 124.835 122.820 0.005 0.000 1.669 9 A HA 0.135 4.455 4.320 -0.000 0.000 0.233 9 A C -0.106 177.481 177.584 0.005 0.000 1.177 9 A CA 0.812 52.852 52.037 0.006 0.000 0.765 9 A CB -2.235 nan 19.000 nan 0.000 1.163 9 A HN 1.823 nan 8.150 nan 0.000 0.276 10 P HA 0.401 nan 4.420 nan 0.000 0.237 10 P C -0.049 177.253 177.300 0.004 0.000 1.178 10 P CA 1.386 64.488 63.100 0.003 0.000 0.766 10 P CB -0.986 nan 31.700 nan 0.000 0.876 11 P HA 0.629 nan 4.420 nan 0.000 0.271 11 P C 0.490 177.793 177.300 0.005 0.000 1.238 11 P CA 0.859 63.963 63.100 0.006 0.000 0.794 11 P CB 0.120 nan 31.700 nan 0.000 0.959 12 M N -0.683 118.921 119.600 0.006 0.000 2.321 12 M HA 0.815 5.295 4.480 -0.000 0.000 0.216 12 M C 1.033 177.336 176.300 0.005 0.000 0.937 12 M CA 0.782 56.086 55.300 0.007 0.000 1.636 12 M CB -1.172 nan 32.600 nan 0.000 1.144 12 M HN 1.955 nan 8.290 nan 0.000 0.821 13 K N -1.740 118.662 120.400 0.004 0.000 4.435 13 K HA 0.592 4.912 4.320 -0.000 0.000 0.834 13 K C -0.453 176.146 176.600 -0.002 0.000 2.125 13 K CA 1.131 57.417 56.287 -0.000 0.000 1.620 13 K CB -2.638 nan 32.500 nan 0.000 3.112 13 K HN 3.114 nan 8.250 nan 0.000 0.129 14 S N -0.706 114.991 115.700 -0.005 0.000 2.643 14 S HA 0.918 5.388 4.470 -0.000 0.000 0.270 14 S C 1.265 175.858 174.600 -0.012 0.000 1.166 14 S CA 0.323 58.519 58.200 -0.007 0.000 0.815 14 S CB 0.920 nan 63.200 nan 0.000 1.139 14 S HN 2.105 nan 8.310 nan 0.000 0.472 15 G N -0.447 108.345 108.800 -0.012 0.000 2.813 15 G HA2 0.366 4.326 3.960 -0.000 0.000 0.209 15 G HA3 0.366 4.326 3.960 -0.000 0.000 0.209 15 G C 1.170 176.057 174.900 -0.022 0.000 1.150 15 G CA 1.710 46.801 45.100 -0.015 0.000 0.785 15 G HN 1.179 nan 8.290 nan 0.000 0.535 16 K N -0.387 119.998 120.400 -0.025 0.000 2.202 16 K HA 0.685 5.005 4.320 -0.000 0.000 0.201 16 K C 0.930 177.496 176.600 -0.058 0.000 1.051 16 K CA 1.081 57.348 56.287 -0.033 0.000 0.977 16 K CB -0.321 nan 32.500 nan 0.000 0.792 16 K HN 0.874 nan 8.250 nan 0.000 0.469 17 I N 0.542 121.072 120.570 -0.066 0.000 2.512 17 I HA 0.733 4.903 4.170 -0.000 0.000 0.287 17 I C 0.358 176.444 176.117 -0.053 0.000 1.069 17 I CA -0.855 60.389 61.300 -0.094 0.000 1.056 17 I CB 1.432 nan 38.000 nan 0.000 1.229 17 I HN 0.343 nan 8.210 nan 0.000 0.429 18 G N 3.918 112.693 108.800 -0.043 0.000 2.663 18 G HA2 0.688 4.648 3.960 -0.000 0.000 0.320 18 G HA3 0.688 4.648 3.960 -0.000 0.000 0.320 18 G C 0.072 174.961 174.900 -0.019 0.000 0.937 18 G CA 0.373 45.459 45.100 -0.024 0.000 1.332 18 G HN 2.012 nan 8.290 nan 0.000 0.461 19 F N 0.273 120.218 119.950 -0.009 0.000 2.578 19 F HA 0.638 5.165 4.527 -0.000 0.000 0.376 19 F C 0.522 176.326 175.800 0.007 0.000 1.085 19 F CA -0.079 57.923 58.000 0.004 0.000 1.260 19 F CB -0.231 nan 39.000 nan 0.000 1.095 19 F HN 1.043 nan 8.300 nan 0.000 0.573 20 E N 0.201 120.408 120.200 0.011 0.000 2.425 20 E HA 0.937 5.287 4.350 -0.000 0.000 0.272 20 E C -0.557 176.053 176.600 0.017 0.000 1.061 20 E CA -0.403 56.003 56.400 0.010 0.000 0.877 20 E CB 0.889 nan 29.700 nan 0.000 1.590 20 E HN 2.704 nan 8.360 nan 0.000 0.462 21 S N -1.613 114.095 115.700 0.014 0.000 2.543 21 S HA 0.927 5.397 4.470 -0.000 0.000 0.274 21 S C 0.333 174.939 174.600 0.012 0.000 1.149 21 S CA 0.565 58.775 58.200 0.016 0.000 0.866 21 S CB 0.743 nan 63.200 nan 0.000 1.111 21 S HN 1.917 nan 8.310 nan 0.000 0.457 22 S N -0.343 115.364 115.700 0.012 0.000 4.341 22 S HA 0.961 5.431 4.470 -0.000 0.000 0.223 22 S C 0.846 175.456 174.600 0.016 0.000 1.085 22 S CA 1.176 59.384 58.200 0.013 0.000 1.732 22 S CB -0.725 nan 63.200 nan 0.000 0.999 22 S HN 2.533 nan 8.310 nan 0.000 0.742 23 Q N -1.764 118.044 119.800 0.013 0.000 2.454 23 Q HA 0.430 4.770 4.340 -0.000 0.000 0.281 23 Q C 0.538 176.548 176.000 0.017 0.000 1.233 23 Q CA 1.950 57.761 55.803 0.014 0.000 0.818 23 Q CB -3.284 nan 28.738 nan 0.000 1.200 23 Q HN 2.793 nan 8.270 nan 0.000 0.447 24 E N -2.278 117.930 120.200 0.013 0.000 2.759 24 E HA 0.553 4.903 4.350 -0.000 0.000 0.280 24 E C 0.836 177.446 176.600 0.017 0.000 1.009 24 E CA 1.456 57.863 56.400 0.011 0.000 0.849 24 E CB -2.846 nan 29.700 nan 0.000 1.415 24 E HN 3.100 nan 8.360 nan 0.000 0.412 25 V N -4.642 115.286 119.914 0.024 0.000 3.493 25 V HA 0.420 4.540 4.120 -0.000 0.000 0.498 25 V C 0.420 176.550 176.094 0.060 0.000 0.682 25 V CA 2.045 64.367 62.300 0.036 0.000 2.046 25 V CB -1.867 nan 31.823 nan 0.000 2.479 25 V HN 2.350 nan 8.190 nan 0.000 0.507 26 Q N 4.485 124.319 119.800 0.056 0.000 2.288 26 Q HA 0.597 4.937 4.340 -0.000 0.000 0.258 26 Q C 0.311 176.367 176.000 0.093 0.000 0.957 26 Q CA 0.292 56.132 55.803 0.060 0.000 0.919 26 Q CB 0.816 nan 28.738 nan 0.000 1.185 26 Q HN 2.056 nan 8.270 nan 0.000 0.408 27 H N 2.543 121.614 119.070 0.001 0.000 2.379 27 H HA 0.386 4.942 4.556 -0.000 0.000 0.229 27 H C -0.213 175.116 175.328 0.001 0.000 1.423 27 H CA -0.184 55.865 56.048 0.001 0.000 1.375 27 H CB 0.125 29.888 29.762 0.001 0.000 1.592 27 H HN 0.899 nan 8.280 nan 0.000 0.507 28 R N 1.059 121.509 120.500 -0.084 0.000 2.646 28 R HA 0.165 4.505 4.340 -0.000 0.000 0.226 28 R C 0.037 176.287 176.300 -0.083 0.000 0.928 28 R CA -0.241 55.828 56.100 -0.052 0.000 1.010 28 R CB 1.237 31.531 30.300 -0.011 0.000 1.516 28 R HN 0.162 nan 8.270 nan 0.000 0.621 29 I N 3.115 123.622 120.570 -0.104 0.000 2.396 29 I HA 0.111 4.281 4.170 -0.000 0.000 0.289 29 I C 0.317 176.389 176.117 -0.075 0.000 1.056 29 I CA 0.230 61.487 61.300 -0.071 0.000 1.365 29 I CB 0.827 38.789 38.000 -0.064 0.000 1.407 29 I HN 0.271 nan 8.210 nan 0.000 0.509 30 R N 4.852 125.322 120.500 -0.049 0.000 2.468 30 R HA 0.225 4.565 4.340 -0.000 0.000 0.223 30 R C -0.290 175.994 176.300 -0.027 0.000 0.603 30 R CA -0.405 55.671 56.100 -0.040 0.000 0.835 30 R CB -1.762 28.512 30.300 -0.044 0.000 1.391 30 R HN 0.579 nan 8.270 nan 0.000 0.540 31 I N -1.021 119.536 120.570 -0.022 0.000 2.754 31 I HA 0.567 4.737 4.170 -0.000 0.000 0.285 31 I C -0.450 175.659 176.117 -0.013 0.000 1.166 31 I CA 0.047 61.337 61.300 -0.016 0.000 1.417 31 I CB 1.474 39.467 38.000 -0.013 0.000 1.382 31 I HN 0.125 nan 8.210 nan 0.000 0.588 32 T N 6.950 121.498 114.554 -0.010 0.000 2.879 32 T HA 0.544 4.894 4.350 -0.000 0.000 0.290 32 T C -0.924 173.772 174.700 -0.007 0.000 0.993 32 T CA -0.657 61.437 62.100 -0.009 0.000 0.975 32 T CB 0.873 69.736 68.868 -0.008 0.000 0.981 32 T HN 0.444 nan 8.240 nan 0.000 0.439 33 L N 4.471 125.689 121.223 -0.008 0.000 2.342 33 L HA 0.546 4.886 4.340 -0.000 0.000 0.276 33 L C -0.016 176.848 176.870 -0.009 0.000 0.997 33 L CA -0.454 54.382 54.840 -0.008 0.000 0.838 33 L CB 1.097 43.151 42.059 -0.008 0.000 1.224 33 L HN 0.627 nan 8.230 nan 0.000 0.416 34 S N 1.708 117.402 115.700 -0.009 0.000 2.530 34 S HA 0.607 5.077 4.470 -0.000 0.000 0.322 34 S C -0.131 174.458 174.600 -0.018 0.000 1.085 34 S CA -0.443 57.749 58.200 -0.013 0.000 1.096 34 S CB 1.536 64.731 63.200 -0.008 0.000 0.988 34 S HN 0.518 nan 8.310 nan 0.000 0.466 35 S N 3.590 119.272 115.700 -0.030 0.000 2.596 35 S HA 0.436 4.906 4.470 -0.000 0.000 0.318 35 S C -0.737 173.823 174.600 -0.067 0.000 1.097 35 S CA -0.957 57.222 58.200 -0.035 0.000 1.080 35 S CB 0.870 64.054 63.200 -0.026 0.000 0.991 35 S HN 0.540 nan 8.310 nan 0.000 0.471 36 K N 1.799 122.148 120.400 -0.085 0.000 2.535 36 K HA 0.647 4.967 4.320 -0.000 0.000 0.253 36 K C -0.648 175.844 176.600 -0.181 0.000 0.953 36 K CA -0.353 55.817 56.287 -0.196 0.000 0.863 36 K CB 1.911 34.306 32.500 -0.175 0.000 1.111 36 K HN 0.442 nan 8.250 nan 0.000 0.431 37 S N 1.131 116.691 115.700 -0.233 0.000 2.667 37 S HA 0.359 4.829 4.470 -0.000 0.000 0.292 37 S C 0.954 175.516 174.600 -0.064 0.000 1.126 37 S CA -0.760 57.392 58.200 -0.080 0.000 0.881 37 S CB 1.552 64.732 63.200 -0.033 0.000 1.132 37 S HN 0.290 nan 8.310 nan 0.000 0.492 38 V N 1.604 121.575 119.914 0.095 0.000 2.323 38 V HA 0.121 4.241 4.120 -0.000 0.000 0.244 38 V C 0.990 177.109 176.094 0.041 0.000 1.041 38 V CA 1.404 63.778 62.300 0.123 0.000 1.025 38 V CB -0.422 31.463 31.823 0.104 0.000 0.656 38 V HN 0.724 nan 8.190 nan 0.000 0.451 39 K N 1.322 121.734 120.400 0.020 0.000 2.221 39 K HA 0.200 4.520 4.320 -0.000 0.000 0.258 39 K C 1.090 177.689 176.600 -0.002 0.000 0.944 39 K CA -0.366 55.926 56.287 0.010 0.000 0.823 39 K CB 1.211 33.717 32.500 0.010 0.000 1.113 39 K HN 0.226 nan 8.250 nan 0.000 0.431 40 N N 5.674 124.373 118.700 -0.002 0.000 2.188 40 N HA -0.185 4.555 4.740 -0.000 0.000 0.184 40 N C 1.401 176.908 175.510 -0.004 0.000 1.018 40 N CA 1.329 54.375 53.050 -0.006 0.000 0.858 40 N CB -0.546 37.939 38.487 -0.002 0.000 0.989 40 N HN 0.621 nan 8.380 nan 0.000 0.426 41 L N 0.713 121.935 121.223 -0.001 0.000 2.012 41 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 41 L C 2.558 179.426 176.870 -0.002 0.000 1.073 41 L CA 1.584 56.423 54.840 -0.001 0.000 0.748 41 L CB -0.618 41.441 42.059 0.000 0.000 0.891 41 L HN 0.187 nan 8.230 nan 0.000 0.431 42 E N 0.570 120.768 120.200 -0.002 0.000 2.085 42 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 42 E C 2.199 178.796 176.600 -0.005 0.000 0.994 42 E CA 1.655 58.053 56.400 -0.002 0.000 0.801 42 E CB -0.081 29.618 29.700 -0.001 0.000 0.743 42 E HN 0.522 nan 8.360 nan 0.000 0.453 43 K N 0.888 121.283 120.400 -0.009 0.000 2.026 43 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 43 K C 2.086 178.679 176.600 -0.012 0.000 1.048 43 K CA 1.654 57.932 56.287 -0.013 0.000 0.929 43 K CB -0.456 32.030 32.500 -0.024 0.000 0.713 43 K HN -0.047 nan 8.250 nan 0.000 0.439 44 V N 1.811 121.719 119.914 -0.010 0.000 2.287 44 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 44 V C 2.834 178.924 176.094 -0.007 0.000 1.053 44 V CA 1.870 64.165 62.300 -0.008 0.000 1.027 44 V CB -0.774 31.046 31.823 -0.006 0.000 0.646 44 V HN 0.703 nan 8.190 nan 0.000 0.447 45 C N 1.028 120.325 119.300 -0.005 0.000 2.413 45 C HA -0.106 4.354 4.460 -0.000 0.000 0.276 45 C C 2.992 177.979 174.990 -0.005 0.000 1.248 45 C CA 1.022 60.037 59.018 -0.004 0.000 1.742 45 C CB -1.599 26.139 27.740 -0.003 0.000 2.017 45 C HN 0.643 nan 8.230 nan 0.000 0.481 46 G N 0.091 108.888 108.800 -0.005 0.000 2.446 46 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 46 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 46 G C 1.275 176.171 174.900 -0.006 0.000 1.168 46 G CA 1.366 46.462 45.100 -0.005 0.000 0.771 46 G HN 0.566 nan 8.290 nan 0.000 0.551 47 D N 0.130 120.526 120.400 -0.008 0.000 2.104 47 D HA -0.112 4.528 4.640 -0.000 0.000 0.194 47 D C 2.390 178.685 176.300 -0.007 0.000 0.994 47 D CA 0.683 54.677 54.000 -0.009 0.000 0.830 47 D CB -0.495 40.298 40.800 -0.011 0.000 0.959 47 D HN 0.224 nan 8.370 nan 0.000 0.452 48 L N 0.790 122.009 121.223 -0.006 0.000 2.012 48 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 48 L C 2.280 179.147 176.870 -0.004 0.000 1.073 48 L CA 1.375 56.212 54.840 -0.005 0.000 0.748 48 L CB -0.487 41.569 42.059 -0.004 0.000 0.891 48 L HN -0.080 nan 8.230 nan 0.000 0.431 49 V N -0.371 119.541 119.914 -0.004 0.000 2.324 49 V HA -0.361 3.759 4.120 -0.000 0.000 0.250 49 V C 2.555 178.647 176.094 -0.004 0.000 1.060 49 V CA 2.261 64.559 62.300 -0.004 0.000 1.042 49 V CB -1.034 30.787 31.823 -0.003 0.000 0.650 49 V HN 0.476 nan 8.190 nan 0.000 0.450 50 K N 0.661 121.058 120.400 -0.004 0.000 2.044 50 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 50 K C 2.351 178.948 176.600 -0.005 0.000 1.049 50 K CA 1.675 57.959 56.287 -0.005 0.000 0.927 50 K CB -0.827 31.669 32.500 -0.006 0.000 0.713 50 K HN 0.576 nan 8.250 nan 0.000 0.443 51 G N 1.376 110.174 108.800 -0.005 0.000 2.446 51 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 51 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 51 G C 1.667 176.565 174.900 -0.004 0.000 1.168 51 G CA 1.163 46.260 45.100 -0.005 0.000 0.771 51 G HN 0.381 nan 8.290 nan 0.000 0.551 52 A N 0.814 123.632 122.820 -0.003 0.000 1.883 52 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 52 A C 2.312 179.894 177.584 -0.002 0.000 1.186 52 A CA 2.135 54.170 52.037 -0.003 0.000 0.624 52 A CB -0.447 18.551 19.000 -0.003 0.000 0.822 52 A HN 0.392 nan 8.150 nan 0.000 0.444 53 K N -0.445 119.953 120.400 -0.003 0.000 2.032 53 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 53 K C 1.662 178.260 176.600 -0.002 0.000 1.048 53 K CA 1.605 57.890 56.287 -0.002 0.000 0.927 53 K CB -0.344 32.154 32.500 -0.003 0.000 0.712 53 K HN 0.457 nan 8.250 nan 0.000 0.441 54 D N 0.702 121.100 120.400 -0.003 0.000 2.104 54 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 54 D C 1.753 178.052 176.300 -0.003 0.000 0.994 54 D CA 1.210 55.208 54.000 -0.003 0.000 0.830 54 D CB -0.133 40.664 40.800 -0.004 0.000 0.959 54 D HN 0.171 nan 8.370 nan 0.000 0.452 55 K N 0.593 120.992 120.400 -0.003 0.000 2.032 55 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 55 K C 2.196 178.795 176.600 -0.002 0.000 1.048 55 K CA 1.409 57.694 56.287 -0.002 0.000 0.927 55 K CB 0.055 32.554 32.500 -0.002 0.000 0.712 55 K HN -0.067 nan 8.250 nan 0.000 0.441 56 S N 1.280 116.979 115.700 -0.001 0.000 2.359 56 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 56 S C 1.796 176.395 174.600 -0.001 0.000 1.035 56 S CA 1.439 59.638 58.200 -0.001 0.000 1.018 56 S CB -0.374 62.826 63.200 -0.001 0.000 0.876 56 S HN 0.333 nan 8.310 nan 0.000 0.448 57 L N 0.670 121.893 121.223 -0.001 0.000 2.012 57 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 57 L C 1.769 178.639 176.870 -0.000 0.000 1.073 57 L CA 2.233 57.073 54.840 -0.001 0.000 0.748 57 L CB -0.040 42.019 42.059 -0.001 0.000 0.891 57 L HN 0.338 nan 8.230 nan 0.000 0.431 58 K N -3.882 116.518 120.400 -0.001 0.000 1.927 58 K HA 0.068 4.388 4.320 -0.000 0.000 0.127 58 K C -0.813 175.787 176.600 -0.000 0.000 2.420 58 K CA 0.444 56.731 56.287 -0.000 0.000 1.187 58 K CB 0.203 32.703 32.500 0.001 0.000 2.694 58 K HN -0.048 nan 8.250 nan 0.000 0.406 59 V N 2.708 122.621 119.914 -0.001 0.000 2.656 59 V HA 0.371 4.491 4.120 -0.000 0.000 0.307 59 V C -0.932 175.161 176.094 -0.002 0.000 1.051 59 V CA -0.772 61.527 62.300 -0.001 0.000 0.893 59 V CB 1.666 33.488 31.823 -0.002 0.000 0.999 59 V HN 0.209 nan 8.190 nan 0.000 0.426 60 K N 2.894 123.292 120.400 -0.002 0.000 2.258 60 K HA 0.621 4.941 4.320 -0.000 0.000 0.284 60 K C 0.249 176.847 176.600 -0.004 0.000 1.051 60 K CA -0.138 56.148 56.287 -0.003 0.000 0.923 60 K CB 1.083 33.581 32.500 -0.003 0.000 1.046 60 K HN 0.893 nan 8.250 nan 0.000 0.474 61 G N 3.975 112.772 108.800 -0.004 0.000 2.462 61 G HA2 0.459 4.419 3.960 -0.000 0.000 0.319 61 G HA3 0.459 4.419 3.960 -0.000 0.000 0.319 61 G C -2.568 172.329 174.900 -0.005 0.000 1.171 61 G CA -1.332 43.765 45.100 -0.005 0.000 0.920 61 G HN 0.510 nan 8.290 nan 0.000 0.499 62 P HA 0.339 nan 4.420 nan 0.000 0.282 62 P C 0.504 177.801 177.300 -0.006 0.000 1.259 62 P CA -0.417 62.680 63.100 -0.005 0.000 0.826 62 P CB 1.622 33.318 31.700 -0.006 0.000 1.064 63 V N 0.045 119.956 119.914 -0.005 0.000 3.596 63 V HA 0.370 4.490 4.120 -0.000 0.000 0.288 63 V C 0.774 176.865 176.094 -0.007 0.000 1.021 63 V CA -0.844 61.453 62.300 -0.006 0.000 1.020 63 V CB -0.310 31.510 31.823 -0.005 0.000 1.243 63 V HN 0.663 nan 8.190 nan 0.000 0.433 64 R N 2.196 122.691 120.500 -0.007 0.000 2.538 64 R HA 0.324 4.664 4.340 -0.000 0.000 0.282 64 R C -0.241 176.054 176.300 -0.008 0.000 1.009 64 R CA 0.091 56.186 56.100 -0.009 0.000 1.063 64 R CB -0.026 30.268 30.300 -0.009 0.000 0.945 64 R HN 0.929 nan 8.270 nan 0.000 0.414 65 M N 2.412 122.007 119.600 -0.009 0.000 2.134 65 M HA 0.535 5.015 4.480 -0.000 0.000 0.310 65 M C -2.752 173.543 176.300 -0.009 0.000 0.966 65 M CA -2.146 53.149 55.300 -0.008 0.000 0.922 65 M CB 2.618 35.214 32.600 -0.007 0.000 1.537 65 M HN 0.396 nan 8.290 nan 0.000 0.424 66 P HA 0.346 nan 4.420 nan 0.000 0.300 66 P C -1.379 175.917 177.300 -0.008 0.000 1.451 66 P CA -0.115 62.979 63.100 -0.011 0.000 1.070 66 P CB 1.916 33.609 31.700 -0.011 0.000 0.999 67 T N 3.299 117.848 114.554 -0.008 0.000 2.815 67 T HA 0.524 4.874 4.350 -0.000 0.000 0.289 67 T C -0.742 173.958 174.700 -0.001 0.000 1.000 67 T CA -0.138 61.959 62.100 -0.004 0.000 0.958 67 T CB -0.102 68.763 68.868 -0.005 0.000 0.944 67 T HN 0.394 nan 8.240 nan 0.000 0.442 68 K N 1.002 121.404 120.400 0.003 0.000 2.217 68 K HA -0.062 4.258 4.320 -0.000 0.000 0.777 68 K C -1.316 175.296 176.600 0.020 0.000 2.546 68 K CA 0.010 56.301 56.287 0.006 0.000 1.648 68 K CB -0.855 31.649 32.500 0.006 0.000 2.776 68 K HN 0.455 nan 8.250 nan 0.000 0.158 69 V N 1.112 121.044 119.914 0.030 0.000 2.925 69 V HA 0.618 4.738 4.120 -0.000 0.000 0.311 69 V C -0.770 175.397 176.094 0.122 0.000 1.104 69 V CA -0.946 61.400 62.300 0.078 0.000 0.954 69 V CB 1.821 33.683 31.823 0.066 0.000 1.022 69 V HN 0.488 nan 8.190 nan 0.000 0.427 70 L N 3.821 125.166 121.223 0.203 0.000 2.343 70 L HA 0.645 4.985 4.340 -0.000 0.000 0.278 70 L C -1.185 175.853 176.870 0.279 0.000 0.996 70 L CA -0.485 54.472 54.840 0.195 0.000 0.831 70 L CB 1.502 43.662 42.059 0.169 0.000 1.232 70 L HN 0.624 nan 8.230 nan 0.000 0.413 71 H N 3.548 122.643 119.070 0.042 0.000 2.529 71 H HA 0.609 5.165 4.556 -0.000 0.000 0.348 71 H C -0.800 174.542 175.328 0.023 0.000 1.079 71 H CA -0.402 55.667 56.048 0.036 0.000 1.198 71 H CB 2.223 32.003 29.762 0.031 0.000 1.521 71 H HN 0.396 nan 8.280 nan 0.000 0.514 72 I N 2.492 123.093 120.570 0.052 0.000 2.410 72 I HA 0.213 4.383 4.170 -0.000 0.000 0.286 72 I C -0.141 175.987 176.117 0.019 0.000 1.009 72 I CA -0.437 60.883 61.300 0.033 0.000 1.111 72 I CB 1.727 39.728 38.000 0.003 0.000 1.262 72 I HN 0.439 nan 8.210 nan 0.000 0.443 73 T N 3.963 118.541 114.554 0.041 0.000 2.809 73 T HA 0.347 4.697 4.350 -0.000 0.000 0.296 73 T C -0.595 174.109 174.700 0.007 0.000 1.015 73 T CA -0.329 61.792 62.100 0.035 0.000 0.954 73 T CB 0.854 69.767 68.868 0.076 0.000 0.950 73 T HN 0.614 nan 8.240 nan 0.000 0.450 74 T N 4.983 119.540 114.554 0.005 0.000 2.815 74 T HA 0.522 4.872 4.350 -0.000 0.000 0.289 74 T C -0.633 174.068 174.700 0.002 0.000 1.000 74 T CA -0.868 61.229 62.100 -0.006 0.000 0.958 74 T CB 0.486 69.352 68.868 -0.002 0.000 0.944 74 T HN 0.718 nan 8.240 nan 0.000 0.442 75 R N 4.565 125.051 120.500 -0.024 0.000 2.337 75 R HA 0.488 4.828 4.340 -0.000 0.000 0.319 75 R C -1.014 175.284 176.300 -0.003 0.000 0.954 75 R CA -0.725 55.366 56.100 -0.015 0.000 0.840 75 R CB 0.659 30.885 30.300 -0.124 0.000 1.164 75 R HN 0.458 nan 8.270 nan 0.000 0.472 76 K N 2.642 123.059 120.400 0.028 0.000 2.450 76 K HA 0.191 4.511 4.320 -0.000 0.000 0.257 76 K C -0.667 175.960 176.600 0.046 0.000 0.953 76 K CA -0.569 55.733 56.287 0.025 0.000 0.844 76 K CB 1.986 34.496 32.500 0.018 0.000 1.103 76 K HN 0.588 nan 8.250 nan 0.000 0.429 77 S N 5.174 120.900 115.700 0.044 0.000 3.364 77 S HA -0.059 4.411 4.470 -0.000 0.000 0.398 77 S C -1.732 172.886 174.600 0.031 0.000 1.011 77 S CA -0.601 57.626 58.200 0.044 0.000 1.756 77 S CB -0.250 62.965 63.200 0.025 0.000 1.100 77 S HN 0.452 nan 8.310 nan 0.000 0.613 78 P HA 0.040 nan 4.420 nan 0.000 0.213 78 P C 0.152 177.463 177.300 0.018 0.000 1.170 78 P CA 0.664 63.783 63.100 0.032 0.000 0.893 78 P CB 0.279 32.004 31.700 0.042 0.000 0.784 79 C N -4.058 115.249 119.300 0.011 0.000 3.336 79 C HA 0.604 5.064 4.460 -0.000 0.000 0.339 79 C C 1.900 176.886 174.990 -0.006 0.000 1.468 79 C CA -0.175 58.844 59.018 0.002 0.000 1.287 79 C CB 1.030 28.769 27.740 -0.002 0.000 1.682 79 C HN 0.224 nan 8.230 nan 0.000 0.451 80 G N -0.020 108.770 108.800 -0.017 0.000 2.572 80 G HA2 0.172 4.132 3.960 -0.000 0.000 0.214 80 G HA3 0.172 4.132 3.960 -0.000 0.000 0.214 80 G C 0.047 174.937 174.900 -0.016 0.000 1.246 80 G CA 0.824 45.911 45.100 -0.023 0.000 0.835 80 G HN 0.710 nan 8.290 nan 0.000 0.551 81 E N 0.213 120.403 120.200 -0.016 0.000 2.301 81 E HA 0.543 4.893 4.350 -0.000 0.000 0.275 81 E C 0.092 176.677 176.600 -0.025 0.000 1.030 81 E CA -0.158 56.230 56.400 -0.020 0.000 0.852 81 E CB 1.261 30.952 29.700 -0.014 0.000 1.060 81 E HN 0.262 nan 8.360 nan 0.000 0.401 82 G N 1.817 110.597 108.800 -0.033 0.000 2.372 82 G HA2 0.529 4.489 3.960 -0.000 0.000 0.323 82 G HA3 0.529 4.489 3.960 -0.000 0.000 0.323 82 G C -0.889 173.983 174.900 -0.047 0.000 1.152 82 G CA -0.403 44.676 45.100 -0.034 0.000 0.906 82 G HN 0.432 nan 8.290 nan 0.000 0.460 83 T N 1.152 115.683 114.554 -0.039 0.000 2.928 83 T HA 0.422 4.772 4.350 -0.000 0.000 0.296 83 T C 0.085 174.768 174.700 -0.028 0.000 1.000 83 T CA -0.574 61.498 62.100 -0.047 0.000 0.989 83 T CB 1.337 70.188 68.868 -0.029 0.000 1.005 83 T HN 0.576 nan 8.240 nan 0.000 0.442 84 N N 0.594 119.275 118.700 -0.031 0.000 1.997 84 N HA 0.196 4.936 4.740 -0.000 0.000 0.225 84 N C -0.384 175.136 175.510 0.016 0.000 1.383 84 N CA -0.303 52.744 53.050 -0.006 0.000 0.770 84 N CB 1.495 39.977 38.487 -0.010 0.000 1.178 84 N HN 0.524 nan 8.380 nan 0.000 0.515 85 T N -2.089 112.474 114.554 0.015 0.000 2.787 85 T HA 0.337 4.687 4.350 -0.000 0.000 0.297 85 T C -1.649 173.155 174.700 0.173 0.000 1.221 85 T CA -0.088 62.070 62.100 0.096 0.000 1.006 85 T CB 0.481 69.400 68.868 0.084 0.000 1.328 85 T HN 0.185 nan 8.240 nan 0.000 0.509 86 W N 2.181 123.516 121.300 0.060 0.000 5.158 86 W HA -0.096 4.564 4.660 0.000 0.000 0.393 86 W C -0.159 176.409 176.519 0.082 0.000 1.508 86 W CA 0.691 58.075 57.345 0.064 0.000 0.901 86 W CB -2.411 27.072 29.460 0.037 0.000 2.676 86 W HN 0.892 nan 8.180 nan 0.000 1.392 87 D N -0.288 120.298 120.400 0.311 0.000 2.539 87 D HA 0.822 5.462 4.640 -0.000 0.000 0.280 87 D C 0.261 176.759 176.300 0.331 0.000 1.208 87 D CA -0.549 53.594 54.000 0.238 0.000 1.088 87 D CB 0.599 41.485 40.800 0.143 0.000 1.149 87 D HN 0.116 nan 8.370 nan 0.000 0.596 88 R N -0.976 119.699 120.500 0.292 0.000 2.515 88 R HA 0.342 4.682 4.340 -0.000 0.000 0.278 88 R C -1.246 175.239 176.300 0.309 0.000 1.107 88 R CA -0.619 55.695 56.100 0.357 0.000 0.945 88 R CB 1.602 32.020 30.300 0.196 0.000 1.219 88 R HN 0.459 nan 8.270 nan 0.000 0.434 89 F N 1.483 121.449 119.950 0.027 0.000 2.382 89 F HA 0.443 4.970 4.527 -0.000 0.000 0.361 89 F C 0.098 175.907 175.800 0.014 0.000 1.109 89 F CA -1.282 56.731 58.000 0.021 0.000 1.031 89 F CB 1.859 40.873 39.000 0.023 0.000 1.234 89 F HN 0.194 nan 8.300 nan 0.000 0.445 90 E N 4.822 125.131 120.200 0.183 0.000 2.155 90 E HA 0.374 4.724 4.350 -0.000 0.000 0.264 90 E C -0.604 176.045 176.600 0.083 0.000 0.886 90 E CA -0.535 55.924 56.400 0.099 0.000 0.752 90 E CB 1.886 31.619 29.700 0.055 0.000 1.133 90 E HN 0.683 nan 8.360 nan 0.000 0.414 91 M N 2.220 121.859 119.600 0.064 0.000 2.253 91 M HA 0.609 5.089 4.480 -0.000 0.000 0.314 91 M C -0.916 175.336 176.300 -0.081 0.000 1.019 91 M CA -0.715 54.600 55.300 0.025 0.000 0.932 91 M CB 1.867 34.526 32.600 0.098 0.000 1.606 91 M HN 0.049 nan 8.290 nan 0.000 0.430 92 R N 3.764 124.166 120.500 -0.163 0.000 2.337 92 R HA 0.577 4.917 4.340 -0.000 0.000 0.319 92 R C -1.943 174.168 176.300 -0.314 0.000 0.954 92 R CA -0.465 55.529 56.100 -0.176 0.000 0.840 92 R CB 1.879 32.128 30.300 -0.086 0.000 1.164 92 R HN 0.845 nan 8.270 nan 0.000 0.472 93 V N 4.319 124.063 119.914 -0.282 0.000 2.617 93 V HA 0.404 4.524 4.120 -0.000 0.000 0.298 93 V C -1.187 174.930 176.094 0.039 0.000 1.048 93 V CA -0.437 61.754 62.300 -0.182 0.000 0.964 93 V CB 1.495 33.265 31.823 -0.088 0.000 1.004 93 V HN 0.853 nan 8.190 nan 0.000 0.466 94 H N 4.206 123.260 119.070 -0.027 0.000 2.877 94 H HA 0.587 5.143 4.556 -0.000 0.000 0.347 94 H C -0.864 174.478 175.328 0.024 0.000 1.042 94 H CA -0.563 55.484 56.048 -0.002 0.000 1.276 94 H CB 1.529 31.290 29.762 -0.003 0.000 1.681 94 H HN 0.717 nan 8.280 nan 0.000 0.521 95 K N 3.554 123.843 120.400 -0.185 0.000 2.371 95 K HA 0.501 4.821 4.320 -0.000 0.000 0.251 95 K C -1.111 175.384 176.600 -0.174 0.000 0.934 95 K CA -1.030 55.194 56.287 -0.103 0.000 0.798 95 K CB 1.485 33.953 32.500 -0.054 0.000 1.204 95 K HN 0.628 nan 8.250 nan 0.000 0.427 96 R N 3.445 123.886 120.500 -0.099 0.000 2.388 96 R HA 0.393 4.733 4.340 -0.000 0.000 0.314 96 R C -1.697 174.574 176.300 -0.049 0.000 0.959 96 R CA -0.555 55.496 56.100 -0.082 0.000 0.851 96 R CB 1.344 31.614 30.300 -0.051 0.000 1.168 96 R HN 0.314 nan 8.270 nan 0.000 0.472 97 V N 7.075 126.960 119.914 -0.047 0.000 2.376 97 V HA 0.428 4.548 4.120 -0.000 0.000 0.287 97 V C -0.152 175.928 176.094 -0.024 0.000 1.015 97 V CA -0.627 61.655 62.300 -0.031 0.000 0.834 97 V CB 1.596 33.401 31.823 -0.031 0.000 1.001 97 V HN 0.677 nan 8.190 nan 0.000 0.428 98 I N 3.676 124.236 120.570 -0.017 0.000 2.390 98 I HA 0.469 4.639 4.170 -0.000 0.000 0.283 98 I C -0.967 175.143 176.117 -0.012 0.000 1.016 98 I CA -0.235 61.057 61.300 -0.014 0.000 1.151 98 I CB 1.722 39.716 38.000 -0.011 0.000 1.293 98 I HN 0.542 nan 8.210 nan 0.000 0.458 99 D N 7.261 127.654 120.400 -0.011 0.000 2.481 99 D HA 0.555 5.195 4.640 -0.000 0.000 0.246 99 D C -0.775 175.520 176.300 -0.009 0.000 1.109 99 D CA -0.214 53.780 54.000 -0.010 0.000 0.845 99 D CB 1.373 42.167 40.800 -0.010 0.000 1.160 99 D HN 0.330 nan 8.370 nan 0.000 0.534 100 L N 2.487 123.704 121.223 -0.009 0.000 2.387 100 L HA 0.655 4.995 4.340 -0.000 0.000 0.266 100 L C 0.027 176.892 176.870 -0.009 0.000 1.059 100 L CA -1.225 53.609 54.840 -0.009 0.000 0.801 100 L CB 1.583 43.636 42.059 -0.010 0.000 1.223 100 L HN 0.195 nan 8.230 nan 0.000 0.456 101 V N -0.181 119.727 119.914 -0.010 0.000 2.919 101 V HA 0.231 4.351 4.120 -0.000 0.000 0.316 101 V C 0.822 176.910 176.094 -0.011 0.000 1.077 101 V CA 0.037 62.332 62.300 -0.009 0.000 0.977 101 V CB 2.214 34.032 31.823 -0.008 0.000 1.039 101 V HN 0.861 nan 8.190 nan 0.000 0.441 102 S N 2.518 118.213 115.700 -0.009 0.000 2.414 102 S HA 0.070 4.540 4.470 -0.000 0.000 0.227 102 S C 0.800 175.393 174.600 -0.012 0.000 1.022 102 S CA 1.180 59.373 58.200 -0.010 0.000 0.958 102 S CB -0.073 63.123 63.200 -0.008 0.000 0.797 102 S HN 0.920 nan 8.310 nan 0.000 0.493 103 S N -0.121 115.573 115.700 -0.011 0.000 2.614 103 S HA 0.704 5.174 4.470 -0.000 0.000 0.288 103 S C -0.964 173.630 174.600 -0.010 0.000 1.137 103 S CA -0.445 57.748 58.200 -0.011 0.000 0.992 103 S CB 1.572 64.768 63.200 -0.007 0.000 1.026 103 S HN 0.368 nan 8.310 nan 0.000 0.486 104 A N 4.378 127.190 122.820 -0.013 0.000 2.880 104 A HA 0.507 4.827 4.320 -0.000 0.000 0.328 104 A C -0.243 177.336 177.584 -0.008 0.000 1.440 104 A CA -0.546 51.484 52.037 -0.011 0.000 1.068 104 A CB -0.389 18.602 19.000 -0.016 0.000 1.163 104 A HN 0.798 nan 8.150 nan 0.000 0.510 105 D N 0.476 120.874 120.400 -0.004 0.000 2.363 105 D HA 0.216 4.856 4.640 -0.000 0.000 0.240 105 D C 1.789 178.089 176.300 -0.000 0.000 1.236 105 D CA -0.268 53.732 54.000 -0.001 0.000 0.927 105 D CB 0.762 41.562 40.800 0.000 0.000 1.150 105 D HN 0.152 nan 8.370 nan 0.000 0.458 106 V N 0.401 120.317 119.914 0.003 0.000 2.295 106 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 106 V C 2.314 178.410 176.094 0.002 0.000 1.049 106 V CA 1.189 63.491 62.300 0.003 0.000 1.024 106 V CB -0.741 31.085 31.823 0.005 0.000 0.648 106 V HN 0.400 nan 8.190 nan 0.000 0.447 107 V N -0.004 119.911 119.914 0.002 0.000 2.287 107 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 107 V C 2.630 178.724 176.094 0.000 0.000 1.053 107 V CA 2.260 64.560 62.300 0.001 0.000 1.027 107 V CB -0.849 30.975 31.823 0.002 0.000 0.646 107 V HN 0.485 nan 8.190 nan 0.000 0.447 108 K N -0.159 120.240 120.400 -0.001 0.000 2.032 108 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 108 K C 2.299 178.898 176.600 -0.002 0.000 1.048 108 K CA 1.718 58.004 56.287 -0.002 0.000 0.927 108 K CB -0.410 32.089 32.500 -0.003 0.000 0.712 108 K HN 0.419 nan 8.250 nan 0.000 0.441 109 Q N 0.691 120.491 119.800 -0.001 0.000 2.030 109 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 109 Q C 2.241 178.240 176.000 -0.000 0.000 0.986 109 Q CA 1.430 57.233 55.803 -0.001 0.000 0.843 109 Q CB -0.408 28.329 28.738 -0.001 0.000 0.904 109 Q HN 0.306 nan 8.270 nan 0.000 0.420 110 I N 0.310 120.880 120.570 0.000 0.000 2.179 110 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 110 I C 2.453 178.571 176.117 0.000 0.000 1.088 110 I CA 1.977 63.277 61.300 0.001 0.000 1.357 110 I CB -0.787 37.214 38.000 0.001 0.000 1.051 110 I HN 0.210 nan 8.210 nan 0.000 0.409 111 T N -1.514 113.040 114.554 0.000 0.000 2.708 111 T HA -0.207 4.143 4.350 -0.000 0.000 0.266 111 T C 2.245 176.945 174.700 -0.000 0.000 1.037 111 T CA 2.050 64.150 62.100 -0.000 0.000 1.146 111 T CB -0.503 68.365 68.868 -0.000 0.000 0.865 111 T HN 0.453 nan 8.240 nan 0.000 0.435 112 S N -0.030 115.669 115.700 -0.001 0.000 2.353 112 S HA -0.070 4.400 4.470 -0.000 0.000 0.222 112 S C 2.058 176.657 174.600 -0.001 0.000 1.035 112 S CA 1.526 59.725 58.200 -0.001 0.000 1.025 112 S CB -0.634 62.564 63.200 -0.002 0.000 0.902 112 S HN 0.587 nan 8.310 nan 0.000 0.440 113 I N 1.132 121.702 120.570 -0.000 0.000 2.163 113 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 113 I C 2.625 178.742 176.117 0.001 0.000 1.085 113 I CA 2.019 63.319 61.300 0.000 0.000 1.347 113 I CB -0.641 37.360 38.000 0.001 0.000 1.044 113 I HN 0.597 nan 8.210 nan 0.000 0.408 114 T N -0.522 114.032 114.554 0.001 0.000 2.684 114 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 114 T C 0.870 175.570 174.700 0.001 0.000 1.036 114 T CA 0.778 62.878 62.100 0.001 0.000 1.148 114 T CB -0.446 68.423 68.868 0.001 0.000 0.863 114 T HN 0.237 nan 8.240 nan 0.000 0.436 115 I N 1.653 122.223 120.570 0.000 0.000 2.371 115 I HA 0.490 4.660 4.170 -0.000 0.000 0.282 115 I C -0.765 175.352 176.117 -0.000 0.000 1.031 115 I CA -1.490 59.811 61.300 0.000 0.000 1.180 115 I CB 0.825 38.825 38.000 0.000 0.000 1.336 115 I HN 0.383 nan 8.210 nan 0.000 0.467 116 E N 8.638 128.838 120.200 0.000 0.000 2.263 116 E HA 0.525 4.875 4.350 -0.000 0.000 0.268 116 E C -2.338 174.262 176.600 0.000 0.000 0.884 116 E CA -1.545 54.855 56.400 -0.000 0.000 0.766 116 E CB 1.874 31.574 29.700 0.000 0.000 1.196 116 E HN 0.479 nan 8.360 nan 0.000 0.416 117 P HA 0.220 nan 4.420 nan 0.000 0.267 117 P C 0.371 177.671 177.300 0.000 0.000 1.289 117 P CA -0.138 62.962 63.100 -0.000 0.000 0.866 117 P CB 0.531 32.230 31.700 -0.001 0.000 1.309 118 G N 0.572 109.372 108.800 0.001 0.000 2.340 118 G HA2 0.261 4.221 3.960 -0.000 0.000 0.245 118 G HA3 0.261 4.221 3.960 -0.000 0.000 0.245 118 G C 0.855 175.757 174.900 0.004 0.000 1.294 118 G CA -0.288 44.813 45.100 0.002 0.000 0.896 118 G HN -0.037 nan 8.290 nan 0.000 0.522 119 V N 2.036 121.953 119.914 0.005 0.000 2.599 119 V HA 0.130 4.250 4.120 -0.000 0.000 0.237 119 V C 1.981 178.080 176.094 0.010 0.000 1.081 119 V CA 1.413 63.717 62.300 0.006 0.000 1.107 119 V CB 0.028 31.855 31.823 0.005 0.000 0.808 119 V HN 0.653 nan 8.190 nan 0.000 0.486 120 E N -0.039 120.168 120.200 0.012 0.000 2.526 120 E HA 0.177 4.527 4.350 -0.000 0.000 0.208 120 E C 0.109 176.722 176.600 0.022 0.000 0.997 120 E CA 0.094 56.505 56.400 0.019 0.000 0.961 120 E CB 0.557 30.270 29.700 0.022 0.000 1.030 120 E HN 0.321 nan 8.360 nan 0.000 0.483 121 V N 2.115 122.036 119.914 0.011 0.000 2.488 121 V HA 0.248 4.368 4.120 -0.000 0.000 0.277 121 V C 0.008 176.107 176.094 0.009 0.000 1.046 121 V CA -0.051 62.251 62.300 0.003 0.000 0.986 121 V CB 1.201 33.020 31.823 -0.006 0.000 0.989 121 V HN 0.091 nan 8.190 nan 0.000 0.475 122 E N 3.286 123.493 120.200 0.012 0.000 2.145 122 E HA 0.491 4.841 4.350 -0.000 0.000 0.262 122 E C -1.176 175.429 176.600 0.008 0.000 0.883 122 E CA -0.363 56.048 56.400 0.018 0.000 0.748 122 E CB 2.341 32.065 29.700 0.040 0.000 1.140 122 E HN 0.463 nan 8.360 nan 0.000 0.417 123 V N 3.573 123.490 119.914 0.005 0.000 2.407 123 V HA 0.417 4.537 4.120 -0.000 0.000 0.291 123 V C -0.884 175.211 176.094 0.003 0.000 1.018 123 V CA -0.133 62.167 62.300 0.000 0.000 0.842 123 V CB 1.754 33.576 31.823 -0.003 0.000 0.996 123 V HN 0.625 nan 8.190 nan 0.000 0.426 124 T N 8.333 122.888 114.554 0.002 0.000 2.809 124 T HA 0.495 4.845 4.350 -0.000 0.000 0.296 124 T C -0.372 174.329 174.700 0.001 0.000 1.015 124 T CA -0.651 61.451 62.100 0.004 0.000 0.954 124 T CB 0.137 69.009 68.868 0.007 0.000 0.950 124 T HN 0.558 nan 8.240 nan 0.000 0.450 125 I N 4.355 124.925 120.570 0.001 0.000 2.517 125 I HA 0.499 4.669 4.170 -0.000 0.000 0.285 125 I C 0.978 177.095 176.117 -0.000 0.000 1.106 125 I CA 0.087 61.387 61.300 -0.001 0.000 1.402 125 I CB -0.506 37.494 38.000 -0.001 0.000 1.399 125 I HN 0.843 nan 8.210 nan 0.000 0.535 126 S N 3.412 119.110 115.700 -0.002 0.000 2.638 126 S HA 0.845 5.315 4.470 -0.000 0.000 0.274 126 S C -0.367 174.230 174.600 -0.006 0.000 1.157 126 S CA -0.041 58.157 58.200 -0.003 0.000 0.826 126 S CB 2.048 nan 63.200 nan 0.000 1.139 126 S HN 0.887 nan 8.310 nan 0.000 0.474 127 D N -0.869 119.527 120.400 -0.007 0.000 2.540 127 D HA 0.682 5.322 4.640 -0.000 0.000 0.201 127 D C -0.245 176.051 176.300 -0.006 0.000 0.980 127 D CA 0.434 54.431 54.000 -0.005 0.000 0.896 127 D CB -0.696 nan 40.800 nan 0.000 3.727 127 D HN 1.665 nan 8.370 nan 0.000 0.466 128 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 128 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 128 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 128 Q CB 0.000 nan 28.738 nan 0.000 1.108 128 Q HN 0.000 nan 8.270 nan 0.000 0.481