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 3gtv_1_L DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAG KDGVANVSIE DATA SEQUENCE DRVISLSGEH SIIGRTMVVH EKQDDLGKGG NEESTKTGNA GSRLACGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.620 177.584 0.060 0.000 1.274 1 A CA 0.000 52.069 52.037 0.053 0.000 0.836 1 A CB 0.000 19.032 19.000 0.053 0.000 0.831 2 T N 0.814 115.400 114.554 0.054 0.000 2.906 2 T HA 0.342 4.692 4.350 -0.001 0.000 0.320 2 T C 0.086 174.832 174.700 0.076 0.000 1.088 2 T CA 0.465 62.595 62.100 0.051 0.000 1.120 2 T CB 0.808 69.695 68.868 0.032 0.000 1.000 2 T HN 0.601 nan 8.240 nan 0.000 0.550 3 K N 0.163 120.604 120.400 0.069 0.000 2.501 3 K HA 0.647 4.967 4.320 -0.001 0.000 0.252 3 K C -1.333 175.308 176.600 0.068 0.000 0.934 3 K CA -0.668 55.677 56.287 0.095 0.000 0.797 3 K CB 1.713 34.273 32.500 0.099 0.000 1.270 3 K HN 0.788 nan 8.250 nan 0.000 0.431 4 A N 2.133 125.016 122.820 0.105 0.000 2.569 4 A HA 0.858 5.178 4.320 -0.001 0.000 0.290 4 A C -1.673 176.039 177.584 0.213 0.000 1.136 4 A CA -0.657 51.435 52.037 0.091 0.000 0.710 4 A CB 1.944 20.902 19.000 -0.071 0.000 1.303 4 A HN 0.450 nan 8.150 nan 0.000 0.413 5 V N -1.375 118.649 119.914 0.185 0.000 3.202 5 V HA 0.779 4.898 4.120 -0.001 0.000 0.306 5 V C -1.535 174.677 176.094 0.198 0.000 1.283 5 V CA 0.038 62.431 62.300 0.155 0.000 1.065 5 V CB 2.132 33.966 31.823 0.018 0.000 1.079 5 V HN 1.907 nan 8.190 nan 0.000 0.448 6 C N 2.348 121.726 119.300 0.130 0.000 3.094 6 C HA 0.649 5.109 4.460 -0.001 0.000 0.414 6 C C -1.417 173.597 174.990 0.040 0.000 0.993 6 C CA -0.368 58.719 59.018 0.116 0.000 1.217 6 C CB 0.419 28.309 27.740 0.250 0.000 1.603 6 C HN 0.795 nan 8.230 nan 0.000 0.564 7 V N 7.419 127.344 119.914 0.019 0.000 2.328 7 V HA 0.369 4.489 4.120 -0.001 0.000 0.278 7 V C 0.177 176.273 176.094 0.002 0.000 1.021 7 V CA -0.263 62.038 62.300 0.002 0.000 0.838 7 V CB 1.273 33.093 31.823 -0.005 0.000 0.999 7 V HN 0.744 nan 8.190 nan 0.000 0.447 8 L N 5.848 127.074 121.223 0.004 0.000 2.313 8 L HA 0.507 4.846 4.340 -0.001 0.000 0.282 8 L C 0.168 177.030 176.870 -0.014 0.000 1.092 8 L CA 0.025 54.865 54.840 0.000 0.000 0.831 8 L CB 0.315 42.385 42.059 0.019 0.000 1.159 8 L HN 0.567 nan 8.230 nan 0.000 0.442 9 K N 1.760 122.147 120.400 -0.020 0.000 2.477 9 K HA 0.805 5.124 4.320 -0.001 0.000 0.255 9 K C -0.278 176.304 176.600 -0.029 0.000 0.952 9 K CA -0.660 55.614 56.287 -0.023 0.000 0.826 9 K CB 2.687 35.176 32.500 -0.018 0.000 1.331 9 K HN 0.699 nan 8.250 nan 0.000 0.437 10 G N 0.059 108.842 108.800 -0.027 0.000 2.921 10 G HA2 0.202 4.162 3.960 -0.001 0.000 0.291 10 G HA3 0.202 4.162 3.960 -0.001 0.000 0.291 10 G C -0.898 173.990 174.900 -0.021 0.000 1.370 10 G CA -0.509 44.573 45.100 -0.029 0.000 0.847 10 G HN 0.510 nan 8.290 nan 0.000 0.532 11 D N -0.338 120.051 120.400 -0.018 0.000 2.319 11 D HA 0.344 4.984 4.640 -0.001 0.000 0.230 11 D C 1.058 177.352 176.300 -0.010 0.000 1.094 11 D CA 0.806 54.799 54.000 -0.012 0.000 0.856 11 D CB 0.635 41.431 40.800 -0.008 0.000 0.915 11 D HN 0.541 nan 8.370 nan 0.000 0.517 12 G N 0.020 108.812 108.800 -0.013 0.000 3.135 12 G HA2 0.391 4.351 3.960 -0.001 0.000 0.278 12 G HA3 0.391 4.351 3.960 -0.001 0.000 0.278 12 G C -1.799 173.091 174.900 -0.016 0.000 1.302 12 G CA -0.789 44.304 45.100 -0.012 0.000 0.880 12 G HN -0.161 nan 8.290 nan 0.000 0.574 13 P HA 0.142 nan 4.420 nan 0.000 0.229 13 P C 0.350 177.633 177.300 -0.029 0.000 1.160 13 P CA 0.098 63.187 63.100 -0.019 0.000 0.777 13 P CB 0.138 31.828 31.700 -0.016 0.000 0.814 14 V N 2.151 122.042 119.914 -0.038 0.000 2.508 14 V HA 0.186 4.306 4.120 -0.001 0.000 0.281 14 V C 0.366 176.434 176.094 -0.042 0.000 1.041 14 V CA 0.137 62.405 62.300 -0.053 0.000 1.016 14 V CB 0.022 31.803 31.823 -0.070 0.000 0.984 14 V HN 0.249 nan 8.190 nan 0.000 0.478 15 Q N 3.695 123.470 119.800 -0.042 0.000 2.386 15 Q HA 0.784 5.123 4.340 -0.001 0.000 0.274 15 Q C -0.687 175.293 176.000 -0.034 0.000 1.011 15 Q CA -0.787 54.997 55.803 -0.032 0.000 0.867 15 Q CB 2.458 31.180 28.738 -0.026 0.000 1.409 15 Q HN 0.786 nan 8.270 nan 0.000 0.395 16 G N 1.315 110.100 108.800 -0.026 0.000 2.682 16 G HA2 0.695 4.654 3.960 -0.001 0.000 0.290 16 G HA3 0.695 4.654 3.960 -0.001 0.000 0.290 16 G C -1.603 173.280 174.900 -0.029 0.000 1.425 16 G CA -0.863 44.219 45.100 -0.031 0.000 0.807 16 G HN 0.575 nan 8.290 nan 0.000 0.482 17 I N 1.105 121.646 120.570 -0.048 0.000 2.468 17 I HA 0.340 4.509 4.170 -0.001 0.000 0.285 17 I C -0.984 175.054 176.117 -0.133 0.000 1.039 17 I CA -0.680 60.580 61.300 -0.067 0.000 1.074 17 I CB 1.883 39.847 38.000 -0.061 0.000 1.228 17 I HN 0.127 nan 8.210 nan 0.000 0.436 18 I N 5.753 126.229 120.570 -0.157 0.000 2.441 18 I HA 0.409 4.579 4.170 -0.001 0.000 0.295 18 I C -0.206 175.575 176.117 -0.559 0.000 0.994 18 I CA -0.583 60.517 61.300 -0.333 0.000 1.144 18 I CB 1.654 39.526 38.000 -0.212 0.000 1.314 18 I HN 0.525 nan 8.210 nan 0.000 0.445 19 N N 5.352 123.486 118.700 -0.943 0.000 2.370 19 N HA 0.642 5.381 4.740 -0.001 0.000 0.303 19 N C -1.128 173.627 175.510 -1.260 0.000 1.103 19 N CA -0.288 52.087 53.050 -1.125 0.000 0.848 19 N CB 2.496 39.894 38.487 -1.815 0.000 1.235 19 N HN 0.236 nan 8.380 nan 0.000 0.496 20 F N 0.051 119.706 119.950 -0.491 0.000 2.654 20 F HA 0.509 5.035 4.527 -0.001 0.000 0.334 20 F C 0.213 175.986 175.800 -0.044 0.000 1.078 20 F CA -0.704 57.180 58.000 -0.193 0.000 0.986 20 F CB 1.831 40.777 39.000 -0.089 0.000 1.362 20 F HN 0.343 nan 8.300 nan 0.000 0.498 21 E N 1.247 121.636 120.200 0.315 0.000 2.748 21 E HA 0.127 4.476 4.350 -0.001 0.000 0.320 21 E C -2.075 174.660 176.600 0.226 0.000 0.996 21 E CA -0.538 56.035 56.400 0.289 0.000 0.835 21 E CB 1.511 31.479 29.700 0.447 0.000 1.265 21 E HN 0.726 nan 8.360 nan 0.000 0.420 22 Q N 4.521 124.416 119.800 0.158 0.000 2.695 22 Q HA 0.245 4.585 4.340 -0.001 0.000 0.246 22 Q C -0.225 175.830 176.000 0.091 0.000 0.961 22 Q CA -0.507 55.368 55.803 0.120 0.000 0.708 22 Q CB 1.009 29.807 28.738 0.100 0.000 1.282 22 Q HN 0.456 nan 8.270 nan 0.000 0.482 23 K N 0.724 121.175 120.400 0.085 0.000 1.969 23 K HA -0.077 4.242 4.320 -0.001 0.000 0.216 23 K C 0.205 176.836 176.600 0.051 0.000 1.048 23 K CA 1.470 57.795 56.287 0.063 0.000 0.948 23 K CB 0.195 32.727 32.500 0.052 0.000 0.726 23 K HN 0.529 nan 8.250 nan 0.000 0.442 24 E N 0.873 121.102 120.200 0.048 0.000 2.343 24 E HA 0.071 4.420 4.350 -0.001 0.000 0.269 24 E C -0.315 176.311 176.600 0.043 0.000 1.047 24 E CA -0.143 56.281 56.400 0.040 0.000 0.874 24 E CB 1.396 31.118 29.700 0.037 0.000 1.033 24 E HN 0.225 nan 8.360 nan 0.000 0.409 25 S N 3.183 118.904 115.700 0.035 0.000 2.531 25 S HA 0.030 4.499 4.470 -0.001 0.000 0.279 25 S C 0.500 175.121 174.600 0.035 0.000 1.305 25 S CA -0.450 57.770 58.200 0.033 0.000 1.058 25 S CB 0.170 63.385 63.200 0.024 0.000 0.899 25 S HN 0.530 nan 8.310 nan 0.000 0.493 26 N N 1.134 119.859 118.700 0.042 0.000 2.741 26 N HA -0.118 4.621 4.740 -0.001 0.000 0.250 26 N C 0.193 175.734 175.510 0.052 0.000 1.115 26 N CA 1.324 54.403 53.050 0.048 0.000 0.724 26 N CB -1.623 36.885 38.487 0.035 0.000 1.090 26 N HN 0.933 nan 8.380 nan 0.000 0.558 27 G N -0.423 108.410 108.800 0.056 0.000 2.601 27 G HA2 0.674 4.634 3.960 -0.001 0.000 0.317 27 G HA3 0.674 4.634 3.960 -0.001 0.000 0.317 27 G C -2.628 172.315 174.900 0.072 0.000 1.246 27 G CA -1.034 44.100 45.100 0.057 0.000 1.012 27 G HN -0.098 nan 8.290 nan 0.000 0.494 28 P HA 0.185 nan 4.420 nan 0.000 0.267 28 P C -0.524 176.842 177.300 0.110 0.000 1.201 28 P CA -0.163 62.989 63.100 0.086 0.000 0.775 28 P CB 0.859 32.604 31.700 0.075 0.000 0.854 29 V N 3.259 123.255 119.914 0.136 0.000 2.325 29 V HA 0.184 4.304 4.120 -0.001 0.000 0.280 29 V C 0.444 176.665 176.094 0.213 0.000 1.016 29 V CA -0.712 61.697 62.300 0.181 0.000 0.818 29 V CB 0.858 32.799 31.823 0.197 0.000 1.019 29 V HN 0.438 nan 8.190 nan 0.000 0.434 30 K N 4.117 124.659 120.400 0.237 0.000 2.402 30 K HA 0.318 4.637 4.320 -0.001 0.000 0.285 30 K C -0.855 175.955 176.600 0.349 0.000 1.054 30 K CA -0.024 56.434 56.287 0.285 0.000 1.001 30 K CB 0.692 33.368 32.500 0.293 0.000 0.946 30 K HN 0.471 nan 8.250 nan 0.000 0.473 31 V N 6.758 126.816 119.914 0.241 0.000 2.350 31 V HA 0.381 4.500 4.120 -0.001 0.000 0.285 31 V C -0.724 175.440 176.094 0.117 0.000 1.014 31 V CA -0.692 61.621 62.300 0.022 0.000 0.831 31 V CB 0.060 31.865 31.823 -0.029 0.000 1.000 31 V HN 0.863 nan 8.190 nan 0.000 0.433 32 W N 3.794 124.995 121.300 -0.166 0.000 2.902 32 W HA 0.995 5.655 4.660 -0.000 0.000 0.346 32 W C 0.135 176.564 176.519 -0.150 0.000 1.139 32 W CA -0.249 57.019 57.345 -0.129 0.000 1.139 32 W CB 1.707 31.117 29.460 -0.083 0.000 1.439 32 W HN 0.896 nan 8.180 nan 0.000 0.558 33 G N 0.269 109.074 108.800 0.008 0.000 2.351 33 G HA2 0.431 4.391 3.960 -0.001 0.000 0.279 33 G HA3 0.431 4.391 3.960 -0.001 0.000 0.279 33 G C -1.566 173.299 174.900 -0.058 0.000 1.297 33 G CA -0.262 44.773 45.100 -0.108 0.000 0.886 33 G HN 1.255 nan 8.290 nan 0.000 0.493 34 S N -1.126 114.526 115.700 -0.081 0.000 2.533 34 S HA 0.766 5.236 4.470 -0.001 0.000 0.271 34 S C -1.347 173.206 174.600 -0.079 0.000 1.143 34 S CA -0.696 57.463 58.200 -0.069 0.000 0.891 34 S CB 1.166 64.347 63.200 -0.031 0.000 1.105 34 S HN 0.935 nan 8.310 nan 0.000 0.468 35 I N 3.609 124.126 120.570 -0.089 0.000 2.647 35 I HA 0.538 4.707 4.170 -0.001 0.000 0.295 35 I C -0.544 175.527 176.117 -0.077 0.000 1.078 35 I CA -0.874 60.374 61.300 -0.087 0.000 1.048 35 I CB 2.432 40.360 38.000 -0.120 0.000 1.239 35 I HN 0.775 nan 8.210 nan 0.000 0.421 36 K N 2.423 122.783 120.400 -0.067 0.000 2.395 36 K HA 0.804 5.124 4.320 -0.001 0.000 0.245 36 K C 0.494 177.056 176.600 -0.063 0.000 1.017 36 K CA -0.294 55.960 56.287 -0.056 0.000 0.852 36 K CB 2.099 34.577 32.500 -0.038 0.000 1.311 36 K HN 0.761 nan 8.250 nan 0.000 0.452 37 G N 0.056 108.825 108.800 -0.051 0.000 2.148 37 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.254 37 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.254 37 G C -0.407 174.452 174.900 -0.068 0.000 0.981 37 G CA 0.208 45.280 45.100 -0.047 0.000 0.670 37 G HN 0.288 nan 8.290 nan 0.000 0.528 38 L N 1.711 122.871 121.223 -0.105 0.000 2.453 38 L HA 0.582 4.922 4.340 -0.001 0.000 0.261 38 L C 1.609 178.467 176.870 -0.020 0.000 1.179 38 L CA 0.180 54.910 54.840 -0.184 0.000 0.813 38 L CB 0.774 42.634 42.059 -0.333 0.000 1.110 38 L HN 0.418 nan 8.230 nan 0.000 0.466 39 T N -0.857 113.758 114.554 0.102 0.000 2.907 39 T HA 0.194 4.544 4.350 -0.001 0.000 0.298 39 T C 0.193 175.054 174.700 0.270 0.000 1.017 39 T CA -0.814 61.400 62.100 0.190 0.000 1.118 39 T CB 0.412 69.400 68.868 0.200 0.000 0.948 39 T HN 0.558 nan 8.240 nan 0.000 0.531 40 E N 1.204 121.481 120.200 0.129 0.000 2.480 40 E HA 0.381 4.730 4.350 -0.001 0.000 0.258 40 E C 0.781 177.419 176.600 0.063 0.000 0.984 40 E CA 0.893 57.347 56.400 0.091 0.000 0.930 40 E CB -0.487 29.240 29.700 0.045 0.000 0.936 40 E HN 1.090 nan 8.360 nan 0.000 0.466 41 G N 2.786 111.614 108.800 0.046 0.000 2.298 41 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.309 41 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.309 41 G C -1.142 173.703 174.900 -0.092 0.000 1.279 41 G CA -0.736 44.339 45.100 -0.042 0.000 1.042 41 G HN 0.510 nan 8.290 nan 0.000 0.480 42 L N 1.530 122.643 121.223 -0.183 0.000 2.292 42 L HA 0.542 4.882 4.340 -0.001 0.000 0.284 42 L C -0.130 176.536 176.870 -0.339 0.000 1.065 42 L CA -0.715 54.036 54.840 -0.147 0.000 0.806 42 L CB 1.164 43.185 42.059 -0.064 0.000 1.175 42 L HN 0.549 nan 8.230 nan 0.000 0.431 43 H N 2.011 121.103 119.070 0.037 0.000 2.667 43 H HA 0.232 4.787 4.556 -0.001 0.000 0.353 43 H C 0.053 175.437 175.328 0.094 0.000 1.072 43 H CA -0.648 55.444 56.048 0.074 0.000 1.214 43 H CB 2.093 31.890 29.762 0.059 0.000 1.600 43 H HN 0.753 nan 8.280 nan 0.000 0.527 44 G N 1.601 110.547 108.800 0.244 0.000 2.432 44 G HA2 0.183 4.143 3.960 -0.001 0.000 0.239 44 G HA3 0.183 4.143 3.960 -0.001 0.000 0.239 44 G C -0.977 173.964 174.900 0.067 0.000 1.291 44 G CA 0.081 45.259 45.100 0.130 0.000 0.863 44 G HN 0.394 nan 8.290 nan 0.000 0.560 45 F N 2.570 122.211 119.950 -0.515 0.000 2.716 45 F HA 0.465 4.991 4.527 -0.001 0.000 0.354 45 F C -0.479 175.045 175.800 -0.461 0.000 1.168 45 F CA -1.012 56.791 58.000 -0.329 0.000 1.045 45 F CB 1.079 40.004 39.000 -0.125 0.000 1.311 45 F HN 0.609 nan 8.300 nan 0.000 0.477 46 H N 2.430 121.439 119.070 -0.101 0.000 2.821 46 H HA 0.653 5.208 4.556 -0.001 0.000 0.373 46 H C -1.090 174.162 175.328 -0.127 0.000 1.165 46 H CA -1.377 54.568 56.048 -0.171 0.000 1.154 46 H CB 1.798 31.309 29.762 -0.418 0.000 1.765 46 H HN 0.165 nan 8.280 nan 0.000 0.549 47 V N 2.912 122.837 119.914 0.019 0.000 2.408 47 V HA 0.097 4.217 4.120 -0.001 0.000 0.267 47 V C 0.309 176.459 176.094 0.093 0.000 1.047 47 V CA -0.255 62.065 62.300 0.033 0.000 0.937 47 V CB -0.315 31.506 31.823 -0.003 0.000 0.999 47 V HN 0.725 nan 8.190 nan 0.000 0.472 48 H N 2.720 121.780 119.070 -0.017 0.000 2.508 48 H HA 0.257 4.812 4.556 -0.001 0.000 0.344 48 H C 0.820 176.098 175.328 -0.085 0.000 1.192 48 H CA -0.521 55.537 56.048 0.016 0.000 1.290 48 H CB 2.287 32.078 29.762 0.049 0.000 1.571 48 H HN 0.697 nan 8.280 nan 0.000 0.555 49 E N 1.305 121.457 120.200 -0.080 0.000 2.107 49 E HA -0.073 4.276 4.350 -0.001 0.000 0.191 49 E C -0.483 175.876 176.600 -0.402 0.000 0.982 49 E CA 0.862 57.054 56.400 -0.347 0.000 0.809 49 E CB 0.325 29.580 29.700 -0.741 0.000 0.756 49 E HN 0.226 nan 8.360 nan 0.000 0.459 50 F N -0.523 119.457 119.950 0.050 0.000 2.458 50 F HA 0.402 4.928 4.527 -0.000 0.000 0.336 50 F C 0.882 176.673 175.800 -0.015 0.000 1.114 50 F CA -1.062 56.943 58.000 0.009 0.000 0.987 50 F CB 1.821 40.836 39.000 0.025 0.000 1.130 50 F HN -0.163 nan 8.300 nan 0.000 0.458 51 G N 1.640 110.534 108.800 0.156 0.000 3.581 51 G HA2 0.123 4.082 3.960 -0.001 0.000 0.255 51 G HA3 0.123 4.082 3.960 -0.001 0.000 0.255 51 G C -0.743 174.189 174.900 0.053 0.000 1.121 51 G CA -0.095 45.039 45.100 0.056 0.000 1.739 51 G HN 0.487 nan 8.290 nan 0.000 0.646 52 D N 0.149 120.598 120.400 0.082 0.000 2.492 52 D HA 0.176 4.815 4.640 -0.001 0.000 0.248 52 D C -0.002 176.316 176.300 0.031 0.000 1.101 52 D CA -0.781 53.243 54.000 0.041 0.000 0.840 52 D CB 1.534 42.350 40.800 0.027 0.000 1.209 52 D HN 0.059 nan 8.370 nan 0.000 0.524 53 N N 1.921 120.626 118.700 0.008 0.000 2.238 53 N HA -0.029 4.710 4.740 -0.001 0.000 0.235 53 N C 1.131 176.639 175.510 -0.004 0.000 1.209 53 N CA 0.392 53.442 53.050 -0.000 0.000 0.879 53 N CB 0.372 38.855 38.487 -0.007 0.000 1.136 53 N HN 0.401 nan 8.380 nan 0.000 0.517 54 T N -3.134 111.417 114.554 -0.005 0.000 2.867 54 T HA 0.038 4.388 4.350 -0.001 0.000 0.268 54 T C 1.059 175.755 174.700 -0.007 0.000 1.057 54 T CA 1.011 63.105 62.100 -0.010 0.000 1.136 54 T CB -0.114 68.744 68.868 -0.017 0.000 0.874 54 T HN 0.150 nan 8.240 nan 0.000 0.466 55 A N 0.707 123.525 122.820 -0.002 0.000 3.113 55 A HA 0.742 5.061 4.320 -0.001 0.000 0.307 55 A C 1.138 178.722 177.584 0.001 0.000 1.025 55 A CA -0.071 51.966 52.037 0.000 0.000 1.012 55 A CB -0.774 18.229 19.000 0.004 0.000 1.085 55 A HN 1.170 nan 8.150 nan 0.000 0.519 56 G N -0.619 108.178 108.800 -0.005 0.000 2.601 56 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.261 56 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.261 56 G C 1.007 175.897 174.900 -0.017 0.000 1.289 56 G CA -0.021 45.072 45.100 -0.012 0.000 0.920 56 G HN 0.957 nan 8.290 nan 0.000 0.571 57 C N 0.338 119.617 119.300 -0.035 0.000 2.437 57 C HA 0.079 4.539 4.460 -0.001 0.000 0.283 57 C C 3.092 178.057 174.990 -0.041 0.000 1.424 57 C CA 1.693 60.671 59.018 -0.067 0.000 1.782 57 C CB -1.802 25.869 27.740 -0.114 0.000 1.833 57 C HN 0.853 nan 8.230 nan 0.000 0.532 58 T N 1.860 116.412 114.554 -0.003 0.000 2.684 58 T HA -0.155 4.195 4.350 -0.001 0.000 0.267 58 T C 1.783 176.522 174.700 0.066 0.000 1.036 58 T CA 2.088 64.208 62.100 0.032 0.000 1.148 58 T CB -0.402 68.484 68.868 0.030 0.000 0.863 58 T HN 0.747 nan 8.240 nan 0.000 0.436 59 S N 1.386 117.122 115.700 0.059 0.000 2.660 59 S HA 0.366 4.835 4.470 -0.001 0.000 0.223 59 S C 1.992 176.694 174.600 0.170 0.000 0.963 59 S CA 0.303 58.557 58.200 0.090 0.000 0.932 59 S CB -0.301 62.924 63.200 0.041 0.000 0.775 59 S HN 0.521 nan 8.310 nan 0.000 0.531 60 A N 1.363 124.273 122.820 0.150 0.000 2.167 60 A HA 0.528 4.848 4.320 -0.001 0.000 0.214 60 A C 1.573 179.322 177.584 0.274 0.000 1.151 60 A CA 0.566 52.715 52.037 0.187 0.000 0.735 60 A CB -1.031 17.994 19.000 0.040 0.000 0.802 60 A HN 1.183 nan 8.150 nan 0.000 0.467 61 G N -0.929 108.049 108.800 0.298 0.000 2.593 61 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.237 61 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.237 61 G C -2.717 172.320 174.900 0.229 0.000 1.312 61 G CA -0.248 45.006 45.100 0.256 0.000 0.896 61 G HN 0.428 nan 8.290 nan 0.000 0.574 62 P HA 0.334 nan 4.420 nan 0.000 0.289 62 P C -0.042 177.152 177.300 -0.176 0.000 1.299 62 P CA -0.494 62.563 63.100 -0.071 0.000 0.766 62 P CB 0.105 31.693 31.700 -0.187 0.000 1.226 63 H N -1.014 117.742 119.070 -0.524 0.000 2.928 63 H HA 0.022 4.578 4.556 -0.001 0.000 0.338 63 H C 0.031 175.171 175.328 -0.314 0.000 1.047 63 H CA -0.680 55.050 56.048 -0.530 0.000 1.435 63 H CB -0.107 29.456 29.762 -0.332 0.000 1.428 63 H HN 0.289 nan 8.280 nan 0.000 0.590 64 F N 3.678 123.507 119.950 -0.203 0.000 2.569 64 F HA -0.112 4.415 4.527 -0.001 0.000 0.395 64 F C 0.405 176.096 175.800 -0.181 0.000 1.028 64 F CA -0.102 57.780 58.000 -0.196 0.000 1.158 64 F CB -0.146 38.769 39.000 -0.141 0.000 1.023 64 F HN 0.495 nan 8.300 nan 0.000 0.547 65 N N 7.641 125.983 118.700 -0.595 0.000 2.646 65 N HA 0.339 5.078 4.740 -0.001 0.000 0.303 65 N C -2.066 173.143 175.510 -0.503 0.000 1.921 65 N CA -1.731 50.999 53.050 -0.534 0.000 0.872 65 N CB 0.358 38.530 38.487 -0.526 0.000 1.327 65 N HN 0.169 nan 8.380 nan 0.000 0.492 66 P HA -0.142 nan 4.420 nan 0.000 0.216 66 P C 0.872 178.060 177.300 -0.187 0.000 1.154 66 P CA 1.269 64.115 63.100 -0.424 0.000 0.865 66 P CB 0.366 31.820 31.700 -0.410 0.000 0.789 67 L N -2.042 119.072 121.223 -0.181 0.000 2.592 67 L HA 0.159 4.499 4.340 -0.001 0.000 0.227 67 L C 0.378 177.212 176.870 -0.060 0.000 1.127 67 L CA 0.026 54.822 54.840 -0.074 0.000 0.884 67 L CB -0.523 41.505 42.059 -0.051 0.000 1.065 67 L HN -0.158 nan 8.230 nan 0.000 0.457 68 S N 0.635 116.283 115.700 -0.086 0.000 3.628 68 S HA -0.180 4.290 4.470 -0.001 0.000 0.373 68 S C 0.496 175.094 174.600 -0.003 0.000 0.968 68 S CA 0.638 58.806 58.200 -0.053 0.000 1.215 68 S CB -1.011 62.163 63.200 -0.043 0.000 0.912 68 S HN 0.468 nan 8.310 nan 0.000 0.495 69 R N 0.106 120.634 120.500 0.046 0.000 2.843 69 R HA 0.587 4.927 4.340 -0.001 0.000 0.232 69 R C 0.178 176.550 176.300 0.120 0.000 1.305 69 R CA -0.988 55.142 56.100 0.051 0.000 1.096 69 R CB 0.760 31.062 30.300 0.003 0.000 1.455 69 R HN 0.103 nan 8.270 nan 0.000 0.520 70 K N 0.271 120.666 120.400 -0.007 0.000 2.098 70 K HA 0.113 4.432 4.320 -0.001 0.000 0.257 70 K C -0.507 175.837 176.600 -0.425 0.000 0.999 70 K CA -0.414 55.835 56.287 -0.063 0.000 0.924 70 K CB 0.619 33.090 32.500 -0.047 0.000 1.028 70 K HN 0.395 nan 8.250 nan 0.000 0.466 71 H N -0.224 118.468 119.070 -0.630 0.000 3.064 71 H HA 0.221 4.777 4.556 -0.001 0.000 0.329 71 H C 0.029 175.151 175.328 -0.344 0.000 1.020 71 H CA 1.314 56.934 56.048 -0.714 0.000 1.402 71 H CB 0.316 29.893 29.762 -0.307 0.000 1.379 71 H HN 0.637 nan 8.280 nan 0.000 0.594 72 G N 2.008 110.272 108.800 -0.893 0.000 2.687 72 G HA2 0.504 4.463 3.960 -0.001 0.000 0.291 72 G HA3 0.504 4.463 3.960 -0.001 0.000 0.291 72 G C -0.296 174.298 174.900 -0.511 0.000 1.420 72 G CA -0.532 44.238 45.100 -0.550 0.000 0.796 72 G HN 0.886 nan 8.290 nan 0.000 0.485 73 G N -0.833 107.821 108.800 -0.243 0.000 2.599 73 G HA2 0.486 4.446 3.960 -0.001 0.000 0.264 73 G HA3 0.486 4.446 3.960 -0.001 0.000 0.264 73 G C -1.238 173.614 174.900 -0.080 0.000 1.200 73 G CA -0.822 44.207 45.100 -0.119 0.000 0.896 73 G HN 0.323 nan 8.290 nan 0.000 0.536 74 P HA -0.045 nan 4.420 nan 0.000 0.216 74 P C 1.314 178.611 177.300 -0.005 0.000 1.150 74 P CA 1.221 64.326 63.100 0.008 0.000 0.837 74 P CB 0.290 32.016 31.700 0.043 0.000 0.786 75 K N -0.802 119.592 120.400 -0.010 0.000 2.397 75 K HA 0.143 4.463 4.320 -0.001 0.000 0.202 75 K C -0.108 176.478 176.600 -0.022 0.000 1.022 75 K CA 0.133 56.415 56.287 -0.009 0.000 1.141 75 K CB 0.090 32.590 32.500 0.001 0.000 0.857 75 K HN 0.241 nan 8.250 nan 0.000 0.514 76 D N 1.497 121.871 120.400 -0.043 0.000 2.304 76 D HA 0.001 4.640 4.640 -0.001 0.000 0.247 76 D C 1.200 177.469 176.300 -0.051 0.000 1.089 76 D CA -0.045 53.922 54.000 -0.054 0.000 0.910 76 D CB 1.649 42.398 40.800 -0.085 0.000 1.199 76 D HN -0.090 nan 8.370 nan 0.000 0.426 77 E N 0.812 120.986 120.200 -0.043 0.000 2.072 77 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 77 E C -0.169 176.401 176.600 -0.050 0.000 0.985 77 E CA 0.935 57.314 56.400 -0.036 0.000 0.801 77 E CB 0.339 30.024 29.700 -0.026 0.000 0.750 77 E HN 0.410 nan 8.360 nan 0.000 0.452 78 E N 1.489 121.649 120.200 -0.066 0.000 2.052 78 E HA 0.145 4.495 4.350 -0.001 0.000 0.283 78 E C -0.158 176.354 176.600 -0.146 0.000 1.071 78 E CA 0.000 56.347 56.400 -0.089 0.000 0.851 78 E CB 0.619 30.270 29.700 -0.081 0.000 1.066 78 E HN 0.216 nan 8.360 nan 0.000 0.396 79 R N 1.387 121.793 120.500 -0.156 0.000 2.692 79 R HA 0.410 4.750 4.340 -0.001 0.000 0.269 79 R C -0.628 175.576 176.300 -0.161 0.000 1.030 79 R CA -0.830 55.130 56.100 -0.233 0.000 0.882 79 R CB 0.879 31.078 30.300 -0.169 0.000 1.250 79 R HN 0.337 nan 8.270 nan 0.000 0.465 80 H N -0.145 118.879 119.070 -0.077 0.000 2.671 80 H HA 0.095 4.651 4.556 -0.000 0.000 0.372 80 H C 1.015 176.271 175.328 -0.119 0.000 1.227 80 H CA -0.609 55.379 56.048 -0.099 0.000 1.426 80 H CB 1.275 31.023 29.762 -0.024 0.000 1.480 80 H HN 0.251 nan 8.280 nan 0.000 0.611 81 V N 1.404 121.271 119.914 -0.078 0.000 2.427 81 V HA -0.150 3.969 4.120 -0.001 0.000 0.248 81 V C 2.183 178.326 176.094 0.083 0.000 1.051 81 V CA 2.260 64.502 62.300 -0.096 0.000 1.048 81 V CB -0.589 31.050 31.823 -0.306 0.000 0.666 81 V HN 1.036 nan 8.190 nan 0.000 0.456 82 G N -0.728 108.159 108.800 0.145 0.000 3.124 82 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.212 82 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.212 82 G C 0.039 175.009 174.900 0.117 0.000 1.181 82 G CA -0.170 45.015 45.100 0.142 0.000 0.803 82 G HN 0.407 nan 8.290 nan 0.000 0.529 83 D N 0.944 121.425 120.400 0.134 0.000 2.435 83 D HA 0.187 4.827 4.640 -0.001 0.000 0.230 83 D C 1.102 177.496 176.300 0.156 0.000 1.215 83 D CA 0.005 54.109 54.000 0.173 0.000 0.947 83 D CB 1.054 41.866 40.800 0.020 0.000 1.048 83 D HN 0.133 nan 8.370 nan 0.000 0.512 84 L N 1.228 122.571 121.223 0.200 0.000 2.700 84 L HA 0.239 4.579 4.340 -0.001 0.000 0.234 84 L C 1.555 178.532 176.870 0.178 0.000 1.156 84 L CA -0.271 54.672 54.840 0.171 0.000 0.946 84 L CB -0.251 41.924 42.059 0.194 0.000 1.216 84 L HN 0.515 nan 8.230 nan 0.000 0.493 85 G N 1.134 110.040 108.800 0.176 0.000 2.531 85 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.274 85 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.274 85 G C -0.133 174.843 174.900 0.127 0.000 1.159 85 G CA -0.288 44.900 45.100 0.146 0.000 0.969 85 G HN 0.336 nan 8.290 nan 0.000 0.554 86 N N -0.022 118.737 118.700 0.099 0.000 2.328 86 N HA 0.607 5.346 4.740 -0.001 0.000 0.299 86 N C -0.140 175.384 175.510 0.023 0.000 1.179 86 N CA 0.207 53.304 53.050 0.077 0.000 0.793 86 N CB 2.442 40.964 38.487 0.058 0.000 1.366 86 N HN 1.220 nan 8.380 nan 0.000 0.493 87 V N -1.551 118.355 119.914 -0.014 0.000 2.667 87 V HA 0.664 4.784 4.120 -0.001 0.000 0.308 87 V C 0.032 176.126 176.094 0.000 0.000 1.048 87 V CA -0.491 61.748 62.300 -0.102 0.000 0.928 87 V CB 1.483 33.103 31.823 -0.339 0.000 1.004 87 V HN 0.566 nan 8.190 nan 0.000 0.444 88 T N 3.622 118.166 114.554 -0.017 0.000 2.743 88 T HA 0.716 5.066 4.350 -0.001 0.000 0.292 88 T C 0.147 174.865 174.700 0.030 0.000 0.972 88 T CA 0.158 62.270 62.100 0.021 0.000 0.967 88 T CB 1.086 69.955 68.868 0.000 0.000 0.926 88 T HN 1.314 nan 8.240 nan 0.000 0.459 89 A N 3.286 126.163 122.820 0.094 0.000 2.276 89 A HA 0.720 5.039 4.320 -0.001 0.000 0.300 89 A C 0.982 178.593 177.584 0.045 0.000 1.235 89 A CA -0.620 51.456 52.037 0.067 0.000 0.867 89 A CB 0.102 19.171 19.000 0.116 0.000 1.137 89 A HN 0.932 nan 8.150 nan 0.000 0.527 90 G N 0.800 109.611 108.800 0.017 0.000 2.631 90 G HA2 0.199 4.159 3.960 -0.001 0.000 0.271 90 G HA3 0.199 4.159 3.960 -0.001 0.000 0.271 90 G C 0.900 175.810 174.900 0.017 0.000 1.302 90 G CA -0.083 45.025 45.100 0.012 0.000 1.002 90 G HN 0.863 nan 8.290 nan 0.000 0.519 91 K N -0.500 119.907 120.400 0.012 0.000 2.286 91 K HA -0.153 4.166 4.320 -0.001 0.000 0.203 91 K C 1.541 178.148 176.600 0.011 0.000 1.045 91 K CA 1.797 58.092 56.287 0.013 0.000 0.935 91 K CB -0.007 32.498 32.500 0.008 0.000 0.737 91 K HN 0.590 nan 8.250 nan 0.000 0.460 92 D N -1.738 118.665 120.400 0.006 0.000 2.340 92 D HA 0.050 4.690 4.640 -0.001 0.000 0.220 92 D C 1.080 177.380 176.300 -0.001 0.000 1.039 92 D CA 0.724 54.725 54.000 0.002 0.000 0.866 92 D CB 0.213 41.011 40.800 -0.002 0.000 0.913 92 D HN 0.307 nan 8.370 nan 0.000 0.523 93 G N -0.657 108.145 108.800 0.004 0.000 2.199 93 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.254 93 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.254 93 G C 0.073 174.958 174.900 -0.025 0.000 0.982 93 G CA 0.208 45.305 45.100 -0.005 0.000 0.632 93 G HN 0.386 nan 8.290 nan 0.000 0.529 94 V N 1.508 121.410 119.914 -0.019 0.000 2.350 94 V HA 0.733 4.853 4.120 -0.001 0.000 0.276 94 V C 0.635 176.708 176.094 -0.034 0.000 1.028 94 V CA -0.144 62.137 62.300 -0.032 0.000 0.860 94 V CB 1.307 33.115 31.823 -0.025 0.000 0.990 94 V HN 1.073 nan 8.190 nan 0.000 0.453 95 A N 5.512 128.297 122.820 -0.057 0.000 2.260 95 A HA 0.580 4.900 4.320 -0.001 0.000 0.308 95 A C 0.063 177.595 177.584 -0.086 0.000 1.254 95 A CA -0.634 51.361 52.037 -0.070 0.000 0.874 95 A CB 0.128 19.067 19.000 -0.101 0.000 1.153 95 A HN 0.767 nan 8.150 nan 0.000 0.527 96 N N 1.802 120.462 118.700 -0.067 0.000 2.434 96 N HA 0.346 5.086 4.740 -0.001 0.000 0.272 96 N C -0.909 174.550 175.510 -0.086 0.000 1.040 96 N CA -0.171 52.843 53.050 -0.060 0.000 0.956 96 N CB 1.962 40.432 38.487 -0.029 0.000 1.108 96 N HN 0.299 nan 8.380 nan 0.000 0.481 97 V N 1.350 121.203 119.914 -0.101 0.000 2.370 97 V HA 0.370 4.490 4.120 -0.001 0.000 0.279 97 V C 0.194 176.272 176.094 -0.026 0.000 1.029 97 V CA -0.396 61.818 62.300 -0.143 0.000 0.870 97 V CB 1.231 32.891 31.823 -0.273 0.000 0.984 97 V HN 0.692 nan 8.190 nan 0.000 0.451 98 S N 6.192 121.885 115.700 -0.012 0.000 2.571 98 S HA 0.868 5.338 4.470 -0.001 0.000 0.284 98 S C -1.186 173.441 174.600 0.044 0.000 1.128 98 S CA -0.397 57.833 58.200 0.050 0.000 0.970 98 S CB 1.001 64.221 63.200 0.034 0.000 1.039 98 S HN 0.548 nan 8.310 nan 0.000 0.485 99 I N 2.401 123.021 120.570 0.085 0.000 2.908 99 I HA 0.467 4.636 4.170 -0.001 0.000 0.300 99 I C -1.219 174.965 176.117 0.113 0.000 1.385 99 I CA -0.533 60.822 61.300 0.092 0.000 1.004 99 I CB 2.589 40.661 38.000 0.120 0.000 1.309 99 I HN 0.717 nan 8.210 nan 0.000 0.449 100 E N 3.547 123.807 120.200 0.100 0.000 2.361 100 E HA 0.273 4.622 4.350 -0.001 0.000 0.270 100 E C -2.008 174.650 176.600 0.097 0.000 0.911 100 E CA -0.490 55.973 56.400 0.105 0.000 0.818 100 E CB 1.373 31.121 29.700 0.080 0.000 1.332 100 E HN 0.518 nan 8.360 nan 0.000 0.402 101 D N 3.276 123.745 120.400 0.115 0.000 2.350 101 D HA 0.322 4.961 4.640 -0.001 0.000 0.245 101 D C 0.046 176.405 176.300 0.098 0.000 1.036 101 D CA -0.468 53.595 54.000 0.104 0.000 0.848 101 D CB 1.205 42.078 40.800 0.122 0.000 1.307 101 D HN 0.579 nan 8.370 nan 0.000 0.469 102 R N 2.143 122.691 120.500 0.080 0.000 2.472 102 R HA 0.176 4.516 4.340 -0.001 0.000 0.279 102 R C 0.976 177.323 176.300 0.079 0.000 0.953 102 R CA -0.163 55.983 56.100 0.076 0.000 1.088 102 R CB 0.834 31.170 30.300 0.061 0.000 1.197 102 R HN 0.171 nan 8.270 nan 0.000 0.536 103 V N 2.094 122.054 119.914 0.076 0.000 2.581 103 V HA 0.070 4.189 4.120 -0.001 0.000 0.240 103 V C 1.389 177.536 176.094 0.089 0.000 1.054 103 V CA 0.453 62.794 62.300 0.067 0.000 1.076 103 V CB 0.088 31.925 31.823 0.024 0.000 0.748 103 V HN 0.250 nan 8.190 nan 0.000 0.474 104 I N -0.716 119.912 120.570 0.096 0.000 2.993 104 I HA 0.404 4.573 4.170 -0.001 0.000 0.286 104 I C 0.148 176.340 176.117 0.125 0.000 1.215 104 I CA 0.646 62.018 61.300 0.119 0.000 1.393 104 I CB 0.629 38.696 38.000 0.111 0.000 1.371 104 I HN 0.152 nan 8.210 nan 0.000 0.602 105 S N 3.417 119.187 115.700 0.117 0.000 2.595 105 S HA 0.556 5.026 4.470 -0.001 0.000 0.281 105 S C 0.064 174.677 174.600 0.021 0.000 1.117 105 S CA -0.922 57.332 58.200 0.090 0.000 0.873 105 S CB 1.753 65.024 63.200 0.119 0.000 1.108 105 S HN 0.732 nan 8.310 nan 0.000 0.477 106 L N 2.305 123.534 121.223 0.011 0.000 2.640 106 L HA 0.337 4.677 4.340 -0.001 0.000 0.230 106 L C 0.427 177.281 176.870 -0.027 0.000 1.123 106 L CA 0.063 54.880 54.840 -0.038 0.000 0.900 106 L CB 0.265 42.315 42.059 -0.014 0.000 1.146 106 L HN 0.725 nan 8.230 nan 0.000 0.484 107 S N -1.507 114.193 115.700 0.001 0.000 2.570 107 S HA 0.808 5.278 4.470 -0.001 0.000 0.270 107 S C -0.173 174.436 174.600 0.014 0.000 1.149 107 S CA -0.019 58.181 58.200 0.001 0.000 0.837 107 S CB 2.382 65.585 63.200 0.006 0.000 1.124 107 S HN 0.324 nan 8.310 nan 0.000 0.465 108 G N 2.153 110.957 108.800 0.006 0.000 2.568 108 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.222 108 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.222 108 G C 0.078 174.984 174.900 0.010 0.000 1.321 108 G CA 0.495 45.595 45.100 -0.001 0.000 0.893 108 G HN 0.993 nan 8.290 nan 0.000 0.569 109 E N -0.303 119.876 120.200 -0.034 0.000 2.204 109 E HA 0.017 4.366 4.350 -0.001 0.000 0.195 109 E C 1.726 178.404 176.600 0.131 0.000 0.990 109 E CA 1.965 58.344 56.400 -0.034 0.000 0.821 109 E CB -0.167 29.412 29.700 -0.201 0.000 0.750 109 E HN 0.741 nan 8.360 nan 0.000 0.477 110 H N -0.811 118.340 119.070 0.136 0.000 2.672 110 H HA 0.286 4.842 4.556 -0.001 0.000 0.277 110 H C 0.133 175.560 175.328 0.165 0.000 1.074 110 H CA -0.438 55.760 56.048 0.250 0.000 1.173 110 H CB 0.736 30.607 29.762 0.183 0.000 1.558 110 H HN -0.046 nan 8.280 nan 0.000 0.539 111 S N 1.602 117.386 115.700 0.141 0.000 2.558 111 S HA -0.038 4.432 4.470 -0.001 0.000 0.293 111 S C 1.332 175.831 174.600 -0.168 0.000 1.292 111 S CA -0.324 57.870 58.200 -0.010 0.000 1.063 111 S CB 0.158 63.336 63.200 -0.036 0.000 0.831 111 S HN 0.542 nan 8.310 nan 0.000 0.499 112 I N 3.203 123.638 120.570 -0.225 0.000 3.928 112 I HA 0.392 4.561 4.170 -0.001 0.000 0.335 112 I C -0.148 175.756 176.117 -0.356 0.000 1.325 112 I CA -0.600 60.477 61.300 -0.370 0.000 1.107 112 I CB -0.003 37.791 38.000 -0.344 0.000 1.014 112 I HN 0.377 nan 8.210 nan 0.000 0.400 113 I N 3.678 124.086 120.570 -0.270 0.000 2.598 113 I HA 0.163 4.333 4.170 -0.001 0.000 0.284 113 I C 1.462 177.469 176.117 -0.184 0.000 1.140 113 I CA 1.167 62.333 61.300 -0.222 0.000 1.420 113 I CB -0.009 37.902 38.000 -0.148 0.000 1.387 113 I HN 0.612 nan 8.210 nan 0.000 0.553 114 G N 6.138 114.842 108.800 -0.160 0.000 2.175 114 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.244 114 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.244 114 G C 0.545 175.376 174.900 -0.116 0.000 0.982 114 G CA -0.243 44.791 45.100 -0.111 0.000 0.641 114 G HN 0.590 nan 8.290 nan 0.000 0.527 115 R N -0.617 119.772 120.500 -0.184 0.000 2.867 115 R HA 0.735 5.075 4.340 -0.001 0.000 0.227 115 R C -0.498 175.730 176.300 -0.119 0.000 1.372 115 R CA -0.336 55.658 56.100 -0.177 0.000 1.083 115 R CB 0.551 30.649 30.300 -0.337 0.000 1.596 115 R HN 0.110 nan 8.270 nan 0.000 0.522 116 T N 1.287 115.795 114.554 -0.076 0.000 2.829 116 T HA 0.337 4.686 4.350 -0.001 0.000 0.280 116 T C -0.815 173.858 174.700 -0.044 0.000 0.999 116 T CA -0.556 61.518 62.100 -0.044 0.000 0.983 116 T CB 1.313 70.171 68.868 -0.016 0.000 0.968 116 T HN 0.203 nan 8.240 nan 0.000 0.446 117 M N 5.001 124.564 119.600 -0.062 0.000 2.113 117 M HA 0.561 5.041 4.480 -0.001 0.000 0.352 117 M C -0.702 175.519 176.300 -0.132 0.000 1.170 117 M CA -0.928 54.306 55.300 -0.110 0.000 1.053 117 M CB 0.486 33.056 32.600 -0.051 0.000 1.601 117 M HN 0.465 nan 8.290 nan 0.000 0.459 118 V N 5.029 124.839 119.914 -0.172 0.000 2.769 118 V HA 0.854 4.974 4.120 -0.001 0.000 0.312 118 V C -1.632 174.393 176.094 -0.114 0.000 1.061 118 V CA -0.825 61.348 62.300 -0.211 0.000 0.931 118 V CB 1.994 33.543 31.823 -0.458 0.000 1.010 118 V HN 0.680 nan 8.190 nan 0.000 0.433 119 V N 5.296 125.189 119.914 -0.035 0.000 2.427 119 V HA 0.623 4.743 4.120 -0.001 0.000 0.286 119 V C -0.273 175.813 176.094 -0.013 0.000 1.034 119 V CA -0.079 62.291 62.300 0.116 0.000 0.893 119 V CB 1.149 33.059 31.823 0.144 0.000 0.982 119 V HN 1.145 nan 8.190 nan 0.000 0.452 120 H N 3.049 122.221 119.070 0.170 0.000 2.508 120 H HA 0.340 4.896 4.556 -0.001 0.000 0.344 120 H C 0.910 176.379 175.328 0.235 0.000 1.192 120 H CA 0.336 56.499 56.048 0.191 0.000 1.290 120 H CB 1.478 31.391 29.762 0.251 0.000 1.571 120 H HN 0.794 nan 8.280 nan 0.000 0.555 121 E N 1.238 121.644 120.200 0.344 0.000 2.012 121 E HA -0.137 4.213 4.350 -0.001 0.000 0.197 121 E C -0.274 176.496 176.600 0.284 0.000 1.007 121 E CA 1.268 57.835 56.400 0.279 0.000 0.816 121 E CB 0.258 30.071 29.700 0.188 0.000 0.762 121 E HN 0.487 nan 8.360 nan 0.000 0.451 122 K N 0.116 120.627 120.400 0.185 0.000 2.416 122 K HA 0.216 4.535 4.320 -0.001 0.000 0.244 122 K C -0.148 176.474 176.600 0.038 0.000 1.044 122 K CA -0.771 55.549 56.287 0.055 0.000 0.972 122 K CB 0.516 33.045 32.500 0.047 0.000 1.286 122 K HN -0.009 nan 8.250 nan 0.000 0.500 123 Q N 1.481 121.267 119.800 -0.024 0.000 2.327 123 Q HA -0.021 4.319 4.340 -0.001 0.000 0.254 123 Q C -0.901 175.140 176.000 0.068 0.000 0.952 123 Q CA -0.270 55.534 55.803 0.003 0.000 0.884 123 Q CB 0.907 29.627 28.738 -0.030 0.000 1.224 123 Q HN 0.444 nan 8.270 nan 0.000 0.422 124 D N 2.764 123.238 120.400 0.122 0.000 2.317 124 D HA -0.018 4.621 4.640 -0.001 0.000 0.252 124 D C -0.119 176.275 176.300 0.157 0.000 1.174 124 D CA -0.366 53.750 54.000 0.194 0.000 0.866 124 D CB 1.002 42.014 40.800 0.354 0.000 1.127 124 D HN 0.654 nan 8.370 nan 0.000 0.467 125 D N 3.836 124.318 120.400 0.136 0.000 2.324 125 D HA -0.050 4.590 4.640 -0.001 0.000 0.235 125 D C 1.101 177.463 176.300 0.103 0.000 1.095 125 D CA -0.159 53.898 54.000 0.094 0.000 0.871 125 D CB -0.643 40.193 40.800 0.060 0.000 0.906 125 D HN 0.570 nan 8.370 nan 0.000 0.522 126 L N -1.403 119.915 121.223 0.158 0.000 4.001 126 L HA -0.251 4.088 4.340 -0.001 0.000 0.413 126 L C 1.389 178.255 176.870 -0.006 0.000 1.185 126 L CA 0.251 55.115 54.840 0.040 0.000 0.963 126 L CB -2.285 39.774 42.059 0.000 0.000 1.976 126 L HN 0.434 nan 8.230 nan 0.000 0.939 127 G N -0.557 108.334 108.800 0.150 0.000 2.179 127 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.260 127 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.260 127 G C 0.587 175.507 174.900 0.033 0.000 0.977 127 G CA 0.651 45.811 45.100 0.100 0.000 0.641 127 G HN 0.535 nan 8.290 nan 0.000 0.533 128 K N 0.226 120.644 120.400 0.030 0.000 2.440 128 K HA 0.385 4.705 4.320 -0.001 0.000 0.206 128 K C 2.033 178.642 176.600 0.016 0.000 1.025 128 K CA 0.321 56.616 56.287 0.013 0.000 1.135 128 K CB 0.654 33.158 32.500 0.006 0.000 0.856 128 K HN 0.258 nan 8.250 nan 0.000 0.502 129 G N 0.440 109.253 108.800 0.023 0.000 2.777 129 G HA2 0.062 4.021 3.960 -0.001 0.000 0.211 129 G HA3 0.062 4.021 3.960 -0.001 0.000 0.211 129 G C 0.979 175.884 174.900 0.008 0.000 1.149 129 G CA 0.331 45.441 45.100 0.016 0.000 0.785 129 G HN 0.380 nan 8.290 nan 0.000 0.536 130 G N -0.007 108.797 108.800 0.006 0.000 2.147 130 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.244 130 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.244 130 G C 0.048 174.948 174.900 -0.001 0.000 1.005 130 G CA 0.575 45.676 45.100 0.001 0.000 0.713 130 G HN 1.075 nan 8.290 nan 0.000 0.515 131 N N -1.799 116.900 118.700 -0.002 0.000 2.831 131 N HA 0.543 5.282 4.740 -0.001 0.000 0.276 131 N C 0.606 176.110 175.510 -0.011 0.000 1.416 131 N CA -0.331 52.715 53.050 -0.006 0.000 0.799 131 N CB 0.582 39.064 38.487 -0.007 0.000 1.554 131 N HN 0.033 nan 8.380 nan 0.000 0.541 132 E N -0.600 119.592 120.200 -0.014 0.000 2.072 132 E HA -0.189 4.161 4.350 -0.001 0.000 0.191 132 E C 0.772 177.352 176.600 -0.033 0.000 0.985 132 E CA 0.901 57.290 56.400 -0.019 0.000 0.801 132 E CB 0.044 29.733 29.700 -0.018 0.000 0.750 132 E HN 0.538 nan 8.360 nan 0.000 0.452 133 E N 0.429 120.606 120.200 -0.039 0.000 2.136 133 E HA -0.233 4.117 4.350 -0.001 0.000 0.202 133 E C 2.045 178.595 176.600 -0.084 0.000 1.019 133 E CA 1.291 57.653 56.400 -0.064 0.000 0.819 133 E CB -0.505 29.165 29.700 -0.050 0.000 0.739 133 E HN 0.156 nan 8.360 nan 0.000 0.458 134 S N -0.180 115.493 115.700 -0.045 0.000 2.382 134 S HA -0.124 4.345 4.470 -0.001 0.000 0.228 134 S C 1.911 176.518 174.600 0.011 0.000 1.027 134 S CA 1.990 60.179 58.200 -0.019 0.000 0.991 134 S CB -0.312 62.897 63.200 0.014 0.000 0.823 134 S HN 0.458 nan 8.310 nan 0.000 0.469 135 T N -2.049 112.505 114.554 0.000 0.000 3.160 135 T HA 0.273 4.622 4.350 -0.001 0.000 0.257 135 T C 1.242 175.959 174.700 0.027 0.000 1.147 135 T CA 0.441 62.555 62.100 0.023 0.000 1.064 135 T CB -0.010 68.861 68.868 0.005 0.000 0.949 135 T HN 0.389 nan 8.240 nan 0.000 0.526 136 K N 0.400 120.761 120.400 -0.066 0.000 2.485 136 K HA 0.148 4.468 4.320 -0.001 0.000 0.200 136 K C 2.072 178.418 176.600 -0.424 0.000 1.344 136 K CA 0.846 57.065 56.287 -0.114 0.000 0.948 136 K CB 0.720 33.143 32.500 -0.129 0.000 1.454 136 K HN 0.369 nan 8.250 nan 0.000 0.502 137 T N -3.337 110.877 114.554 -0.566 0.000 3.004 137 T HA 0.229 4.579 4.350 -0.001 0.000 0.266 137 T C 1.194 175.406 174.700 -0.812 0.000 0.986 137 T CA 0.403 62.030 62.100 -0.788 0.000 0.902 137 T CB 1.088 69.692 68.868 -0.440 0.000 1.118 137 T HN 0.272 nan 8.240 nan 0.000 0.522 138 G N 2.741 111.106 108.800 -0.726 0.000 2.160 138 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.251 138 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.251 138 G C 0.351 175.202 174.900 -0.081 0.000 1.008 138 G CA 0.075 45.026 45.100 -0.248 0.000 0.724 138 G HN 0.618 nan 8.290 nan 0.000 0.514 139 N N -2.251 116.378 118.700 -0.119 0.000 2.708 139 N HA -0.278 4.462 4.740 -0.001 0.000 0.249 139 N C 1.439 176.937 175.510 -0.021 0.000 1.097 139 N CA 1.544 54.563 53.050 -0.052 0.000 0.710 139 N CB -1.295 37.183 38.487 -0.016 0.000 1.032 139 N HN 1.550 nan 8.380 nan 0.000 0.551 140 A N -0.293 122.494 122.820 -0.056 0.000 2.206 140 A HA 0.428 4.748 4.320 -0.001 0.000 0.211 140 A C 1.589 179.220 177.584 0.078 0.000 1.158 140 A CA 1.588 53.626 52.037 0.001 0.000 0.761 140 A CB -0.169 18.802 19.000 -0.048 0.000 0.801 140 A HN 1.141 nan 8.150 nan 0.000 0.473 141 G N -0.312 108.525 108.800 0.061 0.000 2.562 141 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.250 141 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.250 141 G C 0.477 175.544 174.900 0.278 0.000 1.269 141 G CA 0.473 45.656 45.100 0.137 0.000 0.919 141 G HN 1.786 nan 8.290 nan 0.000 0.574 142 S N -0.424 115.407 115.700 0.218 0.000 2.606 142 S HA 0.528 4.998 4.470 -0.001 0.000 0.257 142 S C 0.483 175.200 174.600 0.196 0.000 1.327 142 S CA 0.686 59.000 58.200 0.190 0.000 0.984 142 S CB 0.870 64.133 63.200 0.104 0.000 0.941 142 S HN 0.835 nan 8.310 nan 0.000 0.576 143 R N 1.133 121.657 120.500 0.040 0.000 2.215 143 R HA 0.411 4.751 4.340 -0.001 0.000 0.336 143 R C 0.566 176.810 176.300 -0.093 0.000 0.996 143 R CA -0.302 55.706 56.100 -0.154 0.000 0.847 143 R CB 0.688 30.869 30.300 -0.199 0.000 1.127 143 R HN 0.638 nan 8.270 nan 0.000 0.465 144 L N 1.352 122.521 121.223 -0.088 0.000 2.102 144 L HA 0.248 4.588 4.340 -0.001 0.000 0.202 144 L C 0.798 177.632 176.870 -0.060 0.000 1.076 144 L CA 0.633 55.445 54.840 -0.047 0.000 0.761 144 L CB 0.040 42.078 42.059 -0.035 0.000 0.921 144 L HN 0.595 nan 8.230 nan 0.000 0.444 145 A N -1.236 121.537 122.820 -0.079 0.000 2.606 145 A HA 0.607 4.927 4.320 -0.001 0.000 0.293 145 A C -1.172 176.363 177.584 -0.081 0.000 1.082 145 A CA -0.564 51.434 52.037 -0.065 0.000 0.685 145 A CB 1.325 20.299 19.000 -0.043 0.000 1.284 145 A HN 0.284 nan 8.150 nan 0.000 0.408 146 C N -0.903 118.357 119.300 -0.068 0.000 3.318 146 C HA 1.068 5.527 4.460 -0.001 0.000 0.322 146 C C 0.081 175.047 174.990 -0.041 0.000 1.398 146 C CA -0.088 58.885 59.018 -0.075 0.000 1.339 146 C CB 1.215 28.887 27.740 -0.112 0.000 1.668 146 C HN 2.447 nan 8.230 nan 0.000 0.462 147 G N 0.085 108.865 108.800 -0.034 0.000 2.702 147 G HA2 0.589 4.548 3.960 -0.001 0.000 0.296 147 G HA3 0.589 4.548 3.960 -0.001 0.000 0.296 147 G C -1.532 173.356 174.900 -0.019 0.000 1.463 147 G CA -0.435 44.655 45.100 -0.017 0.000 0.890 147 G HN 1.270 nan 8.290 nan 0.000 0.534 148 V N 1.801 121.702 119.914 -0.021 0.000 2.686 148 V HA 0.264 4.384 4.120 -0.001 0.000 0.295 148 V C 0.728 176.795 176.094 -0.044 0.000 1.055 148 V CA -0.287 61.992 62.300 -0.036 0.000 1.050 148 V CB 1.338 33.142 31.823 -0.031 0.000 0.984 148 V HN 0.563 nan 8.190 nan 0.000 0.482 149 I N 4.444 124.957 120.570 -0.095 0.000 2.329 149 I HA 0.330 4.500 4.170 -0.001 0.000 0.295 149 I C 1.012 177.048 176.117 -0.135 0.000 1.109 149 I CA 0.485 61.694 61.300 -0.152 0.000 1.297 149 I CB 0.256 38.038 38.000 -0.363 0.000 1.433 149 I HN 0.749 nan 8.210 nan 0.000 0.509 150 G N 6.620 115.377 108.800 -0.071 0.000 2.410 150 G HA2 0.629 4.588 3.960 -0.001 0.000 0.330 150 G HA3 0.629 4.588 3.960 -0.001 0.000 0.330 150 G C -0.257 174.617 174.900 -0.042 0.000 1.142 150 G CA -0.783 44.285 45.100 -0.053 0.000 0.902 150 G HN 0.476 nan 8.290 nan 0.000 0.491 151 I N 1.321 121.869 120.570 -0.038 0.000 2.668 151 I HA 0.256 4.426 4.170 -0.001 0.000 0.285 151 I C 0.958 177.075 176.117 0.000 0.000 1.168 151 I CA 0.281 61.569 61.300 -0.020 0.000 1.424 151 I CB 0.820 38.809 38.000 -0.018 0.000 1.377 151 I HN 0.480 nan 8.210 nan 0.000 0.560 152 A N 6.547 129.377 122.820 0.016 0.000 2.330 152 A HA 0.575 4.894 4.320 -0.001 0.000 0.329 152 A C -0.283 177.320 177.584 0.032 0.000 1.135 152 A CA -0.726 51.326 52.037 0.024 0.000 0.817 152 A CB 1.174 20.192 19.000 0.030 0.000 1.269 152 A HN 0.756 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.819 119.800 0.032 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481