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 3gzo_1_E DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDAVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG 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 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 T N -1.457 113.126 114.554 0.048 0.000 2.985 2 T HA 0.392 4.742 4.350 -0.000 0.000 0.254 2 T C 0.411 175.173 174.700 0.103 0.000 1.021 2 T CA 0.530 62.673 62.100 0.072 0.000 0.957 2 T CB -0.159 68.749 68.868 0.066 0.000 1.047 2 T HN 0.591 nan 8.240 nan 0.000 0.511 3 K N 0.698 121.153 120.400 0.091 0.000 2.427 3 K HA 0.808 5.128 4.320 -0.000 0.000 0.252 3 K C -1.270 175.379 176.600 0.082 0.000 0.931 3 K CA -0.827 55.529 56.287 0.116 0.000 0.793 3 K CB 2.547 35.115 32.500 0.113 0.000 1.211 3 K HN 0.253 nan 8.250 nan 0.000 0.426 4 A N 1.449 124.340 122.820 0.119 0.000 2.532 4 A HA 0.877 5.197 4.320 -0.000 0.000 0.290 4 A C -1.615 176.075 177.584 0.177 0.000 1.143 4 A CA -0.749 51.331 52.037 0.071 0.000 0.728 4 A CB 2.024 20.966 19.000 -0.096 0.000 1.317 4 A HN 0.407 nan 8.150 nan 0.000 0.414 5 V N -1.086 118.903 119.914 0.126 0.000 3.147 5 V HA 0.685 4.805 4.120 -0.000 0.000 0.306 5 V C -1.535 174.632 176.094 0.122 0.000 1.209 5 V CA -0.228 62.145 62.300 0.122 0.000 1.023 5 V CB 1.900 33.731 31.823 0.014 0.000 1.059 5 V HN 1.746 nan 8.190 nan 0.000 0.435 6 C N 4.908 124.282 119.300 0.122 0.000 2.642 6 C HA 0.750 5.210 4.460 -0.000 0.000 0.344 6 C C -0.965 174.046 174.990 0.036 0.000 1.110 6 C CA -0.346 58.728 59.018 0.094 0.000 1.298 6 C CB 0.795 28.651 27.740 0.193 0.000 1.827 6 C HN 0.804 nan 8.230 nan 0.000 0.467 7 V N 7.506 127.428 119.914 0.013 0.000 2.364 7 V HA 0.344 4.464 4.120 -0.000 0.000 0.272 7 V C 0.181 176.275 176.094 0.000 0.000 1.036 7 V CA -0.165 62.134 62.300 -0.001 0.000 0.880 7 V CB 1.158 32.976 31.823 -0.009 0.000 0.991 7 V HN 0.754 nan 8.190 nan 0.000 0.460 8 L N 6.237 127.461 121.223 0.002 0.000 2.290 8 L HA 0.523 4.863 4.340 -0.000 0.000 0.284 8 L C 0.182 177.044 176.870 -0.013 0.000 1.078 8 L CA 0.027 54.866 54.840 -0.001 0.000 0.815 8 L CB 0.730 42.798 42.059 0.015 0.000 1.162 8 L HN 0.592 nan 8.230 nan 0.000 0.435 9 K N 1.645 122.033 120.400 -0.020 0.000 2.508 9 K HA 0.793 5.113 4.320 -0.000 0.000 0.260 9 K C -0.435 176.147 176.600 -0.029 0.000 0.949 9 K CA -0.703 55.571 56.287 -0.023 0.000 0.834 9 K CB 2.629 35.117 32.500 -0.020 0.000 1.365 9 K HN 0.685 nan 8.250 nan 0.000 0.437 10 G N -0.101 108.682 108.800 -0.028 0.000 2.782 10 G HA2 0.155 4.115 3.960 -0.000 0.000 0.304 10 G HA3 0.155 4.115 3.960 -0.000 0.000 0.304 10 G C -0.638 174.249 174.900 -0.022 0.000 1.315 10 G CA -0.408 44.674 45.100 -0.030 0.000 0.791 10 G HN 0.508 nan 8.290 nan 0.000 0.519 11 D N -0.327 120.061 120.400 -0.019 0.000 2.289 11 D HA 0.123 4.763 4.640 -0.000 0.000 0.207 11 D C 1.609 177.902 176.300 -0.010 0.000 0.966 11 D CA 1.049 55.041 54.000 -0.013 0.000 0.868 11 D CB 0.346 41.140 40.800 -0.010 0.000 0.943 11 D HN 0.410 nan 8.370 nan 0.000 0.514 12 G N 0.968 109.761 108.800 -0.012 0.000 2.641 12 G HA2 0.276 4.236 3.960 -0.000 0.000 0.239 12 G HA3 0.276 4.236 3.960 -0.000 0.000 0.239 12 G C -1.681 173.211 174.900 -0.013 0.000 1.402 12 G CA -0.462 44.633 45.100 -0.009 0.000 1.046 12 G HN -0.061 nan 8.290 nan 0.000 0.565 13 P HA 0.154 nan 4.420 nan 0.000 0.255 13 P C 0.111 177.396 177.300 -0.025 0.000 1.248 13 P CA -0.136 62.954 63.100 -0.017 0.000 0.807 13 P CB 0.272 31.964 31.700 -0.013 0.000 1.150 14 V N 1.903 121.798 119.914 -0.032 0.000 2.450 14 V HA 0.027 4.147 4.120 -0.000 0.000 0.281 14 V C 0.465 176.538 176.094 -0.035 0.000 1.019 14 V CA 0.627 62.900 62.300 -0.044 0.000 1.062 14 V CB -0.392 31.396 31.823 -0.059 0.000 0.979 14 V HN 0.198 nan 8.190 nan 0.000 0.477 15 Q N 3.266 123.046 119.800 -0.034 0.000 2.331 15 Q HA 0.769 5.109 4.340 -0.000 0.000 0.272 15 Q C -0.110 175.873 176.000 -0.027 0.000 1.062 15 Q CA -0.637 55.150 55.803 -0.026 0.000 0.806 15 Q CB 2.846 31.570 28.738 -0.023 0.000 1.312 15 Q HN 0.874 nan 8.270 nan 0.000 0.431 16 G N 1.346 110.133 108.800 -0.021 0.000 2.698 16 G HA2 0.648 4.608 3.960 -0.000 0.000 0.293 16 G HA3 0.648 4.608 3.960 -0.000 0.000 0.293 16 G C -1.487 173.397 174.900 -0.027 0.000 1.437 16 G CA -0.552 44.533 45.100 -0.024 0.000 0.852 16 G HN 0.469 nan 8.290 nan 0.000 0.499 17 I N 1.677 122.218 120.570 -0.048 0.000 2.418 17 I HA 0.379 4.549 4.170 -0.000 0.000 0.287 17 I C -0.714 175.322 176.117 -0.135 0.000 1.008 17 I CA -0.819 60.438 61.300 -0.072 0.000 1.104 17 I CB 1.831 39.785 38.000 -0.077 0.000 1.264 17 I HN 0.122 nan 8.210 nan 0.000 0.438 18 I N 5.515 126.001 120.570 -0.141 0.000 2.378 18 I HA 0.325 4.494 4.170 -0.000 0.000 0.291 18 I C -0.305 175.544 176.117 -0.448 0.000 0.992 18 I CA -0.607 60.521 61.300 -0.287 0.000 1.154 18 I CB 1.429 39.338 38.000 -0.153 0.000 1.315 18 I HN 0.568 nan 8.210 nan 0.000 0.448 19 N N 5.825 124.019 118.700 -0.844 0.000 2.487 19 N HA 0.637 5.377 4.740 -0.000 0.000 0.292 19 N C -1.258 173.678 175.510 -0.955 0.000 1.108 19 N CA -0.297 52.179 53.050 -0.956 0.000 0.956 19 N CB 1.314 38.765 38.487 -1.728 0.000 1.176 19 N HN 0.235 nan 8.380 nan 0.000 0.484 20 F N 0.105 119.875 119.950 -0.300 0.000 2.540 20 F HA 0.425 4.952 4.527 -0.000 0.000 0.317 20 F C 0.131 176.002 175.800 0.118 0.000 1.104 20 F CA -0.803 57.184 58.000 -0.021 0.000 0.913 20 F CB 1.869 40.873 39.000 0.006 0.000 1.170 20 F HN 0.372 nan 8.300 nan 0.000 0.450 21 E N 2.338 122.812 120.200 0.456 0.000 2.256 21 E HA 0.340 4.690 4.350 -0.000 0.000 0.268 21 E C -1.667 175.086 176.600 0.255 0.000 0.877 21 E CA -0.682 55.934 56.400 0.361 0.000 0.757 21 E CB 1.860 31.821 29.700 0.434 0.000 1.183 21 E HN 0.721 nan 8.360 nan 0.000 0.418 22 Q N 4.805 124.713 119.800 0.180 0.000 2.490 22 Q HA 0.206 4.546 4.340 -0.000 0.000 0.255 22 Q C 0.121 176.177 176.000 0.094 0.000 0.997 22 Q CA -0.637 55.244 55.803 0.130 0.000 0.709 22 Q CB 0.863 29.672 28.738 0.117 0.000 1.255 22 Q HN 0.487 nan 8.270 nan 0.000 0.486 23 K N 1.380 121.827 120.400 0.078 0.000 2.063 23 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 23 K C -0.134 176.493 176.600 0.045 0.000 1.048 23 K CA 1.317 57.638 56.287 0.056 0.000 0.928 23 K CB 0.257 32.782 32.500 0.042 0.000 0.713 23 K HN 0.456 nan 8.250 nan 0.000 0.442 24 E N -0.739 119.487 120.200 0.044 0.000 2.248 24 E HA 0.114 4.464 4.350 -0.000 0.000 0.267 24 E C 0.407 177.028 176.600 0.035 0.000 0.877 24 E CA -0.170 56.251 56.400 0.034 0.000 0.759 24 E CB 1.852 31.568 29.700 0.026 0.000 1.182 24 E HN 0.027 nan 8.360 nan 0.000 0.418 25 S N 2.277 117.993 115.700 0.028 0.000 2.465 25 S HA -0.195 4.275 4.470 -0.000 0.000 0.241 25 S C 1.012 175.623 174.600 0.019 0.000 1.000 25 S CA 1.367 59.582 58.200 0.024 0.000 0.964 25 S CB -0.261 62.949 63.200 0.016 0.000 0.763 25 S HN 0.597 nan 8.310 nan 0.000 0.512 26 N N 1.079 119.789 118.700 0.017 0.000 2.204 26 N HA 0.255 4.995 4.740 -0.000 0.000 0.219 26 N C 0.428 175.950 175.510 0.020 0.000 1.151 26 N CA 0.212 53.268 53.050 0.010 0.000 0.867 26 N CB -0.053 38.435 38.487 0.002 0.000 1.043 26 N HN 0.398 nan 8.380 nan 0.000 0.516 27 G N 0.733 109.552 108.800 0.031 0.000 2.552 27 G HA2 0.605 4.565 3.960 -0.000 0.000 0.318 27 G HA3 0.605 4.565 3.960 -0.000 0.000 0.318 27 G C -2.880 172.054 174.900 0.056 0.000 1.240 27 G CA -1.384 43.739 45.100 0.039 0.000 1.002 27 G HN 0.034 nan 8.290 nan 0.000 0.493 28 P HA 0.323 nan 4.420 nan 0.000 0.274 28 P C -0.529 176.835 177.300 0.107 0.000 1.237 28 P CA -0.479 62.669 63.100 0.080 0.000 0.793 28 P CB 1.142 32.883 31.700 0.068 0.000 0.977 29 V N 2.414 122.412 119.914 0.141 0.000 2.394 29 V HA 0.229 4.349 4.120 -0.000 0.000 0.282 29 V C 0.599 176.817 176.094 0.208 0.000 1.031 29 V CA -0.497 61.920 62.300 0.194 0.000 0.881 29 V CB 0.723 32.693 31.823 0.245 0.000 0.982 29 V HN 0.407 nan 8.190 nan 0.000 0.451 30 K N 3.333 123.872 120.400 0.232 0.000 2.205 30 K HA 0.626 4.946 4.320 -0.000 0.000 0.279 30 K C -1.056 175.760 176.600 0.361 0.000 1.027 30 K CA -0.404 56.037 56.287 0.258 0.000 0.932 30 K CB 1.770 34.390 32.500 0.199 0.000 1.032 30 K HN 0.462 nan 8.250 nan 0.000 0.466 31 V N 4.053 124.133 119.914 0.277 0.000 2.483 31 V HA 0.502 4.622 4.120 -0.000 0.000 0.297 31 V C -1.092 175.109 176.094 0.179 0.000 1.027 31 V CA -0.836 61.485 62.300 0.035 0.000 0.855 31 V CB 0.645 32.456 31.823 -0.020 0.000 0.995 31 V HN 0.962 nan 8.190 nan 0.000 0.424 32 W N 3.501 124.679 121.300 -0.203 0.000 3.146 32 W HA 0.919 5.579 4.660 -0.000 0.000 0.319 32 W C -0.249 176.193 176.519 -0.127 0.000 1.258 32 W CA -0.182 57.082 57.345 -0.136 0.000 1.189 32 W CB 1.227 30.634 29.460 -0.088 0.000 1.412 32 W HN 1.056 nan 8.180 nan 0.000 0.567 33 G N 0.413 109.179 108.800 -0.057 0.000 2.356 33 G HA2 0.411 4.371 3.960 -0.000 0.000 0.288 33 G HA3 0.411 4.371 3.960 -0.000 0.000 0.288 33 G C -1.767 173.099 174.900 -0.057 0.000 1.302 33 G CA -0.798 44.222 45.100 -0.133 0.000 0.887 33 G HN 0.716 nan 8.290 nan 0.000 0.521 34 S N -0.470 115.196 115.700 -0.057 0.000 2.454 34 S HA 0.738 5.208 4.470 -0.000 0.000 0.306 34 S C -0.117 174.448 174.600 -0.057 0.000 1.100 34 S CA -0.452 57.719 58.200 -0.047 0.000 1.087 34 S CB 0.881 64.066 63.200 -0.024 0.000 1.019 34 S HN 0.537 nan 8.310 nan 0.000 0.480 35 I N 4.259 124.788 120.570 -0.068 0.000 2.389 35 I HA 0.418 4.587 4.170 -0.000 0.000 0.288 35 I C 0.072 176.151 176.117 -0.064 0.000 0.999 35 I CA -0.727 60.535 61.300 -0.063 0.000 1.129 35 I CB 1.444 39.399 38.000 -0.075 0.000 1.288 35 I HN 0.518 nan 8.210 nan 0.000 0.444 36 K N 3.432 123.801 120.400 -0.052 0.000 2.258 36 K HA 0.793 5.113 4.320 -0.000 0.000 0.236 36 K C 0.564 177.133 176.600 -0.052 0.000 1.008 36 K CA -0.548 55.711 56.287 -0.046 0.000 0.869 36 K CB 1.710 34.191 32.500 -0.031 0.000 1.171 36 K HN 0.724 nan 8.250 nan 0.000 0.447 37 G N 0.063 108.838 108.800 -0.043 0.000 2.160 37 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 37 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 37 G C -0.890 173.975 174.900 -0.058 0.000 1.022 37 G CA 0.214 45.291 45.100 -0.039 0.000 0.741 37 G HN 0.397 nan 8.290 nan 0.000 0.508 38 L N 1.884 123.060 121.223 -0.079 0.000 2.333 38 L HA 0.738 5.078 4.340 -0.000 0.000 0.280 38 L C 1.012 177.855 176.870 -0.044 0.000 1.004 38 L CA -0.011 54.736 54.840 -0.155 0.000 0.820 38 L CB 1.569 43.464 42.059 -0.273 0.000 1.247 38 L HN 0.465 nan 8.230 nan 0.000 0.416 39 T N 0.915 115.504 114.554 0.057 0.000 2.930 39 T HA 0.165 4.515 4.350 -0.000 0.000 0.306 39 T C 0.308 175.139 174.700 0.219 0.000 1.045 39 T CA -0.540 61.645 62.100 0.142 0.000 1.134 39 T CB 0.349 69.305 68.868 0.148 0.000 0.961 39 T HN 0.731 nan 8.240 nan 0.000 0.545 40 E N 1.464 121.732 120.200 0.113 0.000 2.568 40 E HA 0.357 4.707 4.350 -0.000 0.000 0.262 40 E C 0.768 177.419 176.600 0.084 0.000 0.961 40 E CA 0.862 57.315 56.400 0.087 0.000 0.945 40 E CB -0.612 29.115 29.700 0.045 0.000 0.924 40 E HN 1.182 nan 8.360 nan 0.000 0.467 41 G N 2.438 111.280 108.800 0.070 0.000 2.331 41 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.479 41 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.479 41 G C -0.980 173.915 174.900 -0.008 0.000 1.262 41 G CA -0.564 44.538 45.100 0.003 0.000 1.029 41 G HN 0.557 nan 8.290 nan 0.000 0.487 42 L N 1.148 122.309 121.223 -0.104 0.000 2.371 42 L HA 0.552 4.891 4.340 -0.000 0.000 0.272 42 L C 0.094 176.807 176.870 -0.263 0.000 1.124 42 L CA -0.613 54.177 54.840 -0.083 0.000 0.816 42 L CB 1.044 43.074 42.059 -0.049 0.000 1.129 42 L HN 0.550 nan 8.230 nan 0.000 0.448 43 H N 1.593 120.684 119.070 0.036 0.000 2.782 43 H HA 0.201 4.757 4.556 -0.000 0.000 0.347 43 H C -0.007 175.376 175.328 0.092 0.000 1.038 43 H CA -0.595 55.498 56.048 0.075 0.000 1.255 43 H CB 2.069 31.871 29.762 0.067 0.000 1.623 43 H HN 0.774 nan 8.280 nan 0.000 0.525 44 G N 1.727 110.651 108.800 0.206 0.000 2.474 44 G HA2 0.142 4.102 3.960 -0.000 0.000 0.233 44 G HA3 0.142 4.102 3.960 -0.000 0.000 0.233 44 G C -0.874 174.041 174.900 0.025 0.000 1.278 44 G CA 0.185 45.314 45.100 0.048 0.000 0.861 44 G HN 0.410 nan 8.290 nan 0.000 0.567 45 F N 2.471 122.088 119.950 -0.555 0.000 2.941 45 F HA 0.440 4.967 4.527 -0.000 0.000 0.359 45 F C -0.564 175.034 175.800 -0.337 0.000 1.231 45 F CA -0.922 56.920 58.000 -0.263 0.000 1.089 45 F CB 0.947 39.894 39.000 -0.090 0.000 1.407 45 F HN 0.615 nan 8.300 nan 0.000 0.538 46 H N 2.885 121.919 119.070 -0.061 0.000 2.768 46 H HA 0.652 5.208 4.556 -0.000 0.000 0.371 46 H C -1.119 174.148 175.328 -0.100 0.000 1.151 46 H CA -1.388 54.569 56.048 -0.153 0.000 1.165 46 H CB 2.265 31.806 29.762 -0.368 0.000 1.722 46 H HN 0.200 nan 8.280 nan 0.000 0.543 47 V N 3.479 123.407 119.914 0.023 0.000 2.432 47 V HA 0.077 4.197 4.120 -0.000 0.000 0.271 47 V C 0.275 176.421 176.094 0.086 0.000 1.046 47 V CA -0.268 62.065 62.300 0.054 0.000 0.945 47 V CB -0.008 31.836 31.823 0.036 0.000 0.992 47 V HN 0.740 nan 8.190 nan 0.000 0.471 48 H N 2.827 121.915 119.070 0.030 0.000 2.508 48 H HA 0.220 4.776 4.556 -0.000 0.000 0.344 48 H C 0.898 176.171 175.328 -0.092 0.000 1.192 48 H CA -0.381 55.699 56.048 0.053 0.000 1.290 48 H CB 2.158 31.976 29.762 0.093 0.000 1.571 48 H HN 0.745 nan 8.280 nan 0.000 0.555 49 E N 1.669 121.808 120.200 -0.102 0.000 2.072 49 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 49 E C -0.465 175.795 176.600 -0.566 0.000 0.985 49 E CA 0.981 57.114 56.400 -0.445 0.000 0.801 49 E CB 0.276 29.503 29.700 -0.788 0.000 0.750 49 E HN 0.236 nan 8.360 nan 0.000 0.452 50 F N -0.570 119.385 119.950 0.009 0.000 2.443 50 F HA 0.425 4.952 4.527 -0.000 0.000 0.335 50 F C 0.958 176.732 175.800 -0.043 0.000 1.104 50 F CA -0.834 57.149 58.000 -0.028 0.000 1.013 50 F CB 1.801 40.799 39.000 -0.003 0.000 1.136 50 F HN -0.130 nan 8.300 nan 0.000 0.470 51 G N 1.201 110.076 108.800 0.125 0.000 3.581 51 G HA2 0.097 4.057 3.960 -0.000 0.000 0.255 51 G HA3 0.097 4.057 3.960 -0.000 0.000 0.255 51 G C -0.744 174.184 174.900 0.046 0.000 1.121 51 G CA -0.092 45.031 45.100 0.038 0.000 1.739 51 G HN 0.492 nan 8.290 nan 0.000 0.646 52 D N 0.443 120.889 120.400 0.077 0.000 2.461 52 D HA 0.179 4.818 4.640 -0.000 0.000 0.240 52 D C 0.059 176.370 176.300 0.018 0.000 1.094 52 D CA -0.642 53.378 54.000 0.034 0.000 0.868 52 D CB 0.730 41.540 40.800 0.018 0.000 1.062 52 D HN -0.000 nan 8.370 nan 0.000 0.530 53 N N 1.880 120.578 118.700 -0.002 0.000 2.328 53 N HA -0.004 4.736 4.740 -0.000 0.000 0.247 53 N C 1.401 176.902 175.510 -0.015 0.000 1.165 53 N CA 0.087 53.131 53.050 -0.010 0.000 0.873 53 N CB 0.765 39.242 38.487 -0.017 0.000 1.125 53 N HN 0.488 nan 8.380 nan 0.000 0.513 54 T N -2.552 111.992 114.554 -0.016 0.000 2.881 54 T HA -0.041 4.309 4.350 -0.000 0.000 0.270 54 T C 1.284 175.974 174.700 -0.018 0.000 1.068 54 T CA 0.953 63.041 62.100 -0.020 0.000 1.131 54 T CB 0.051 68.903 68.868 -0.026 0.000 0.871 54 T HN 0.122 nan 8.240 nan 0.000 0.479 55 A N 0.606 123.416 122.820 -0.015 0.000 2.827 55 A HA 0.733 5.053 4.320 -0.000 0.000 0.300 55 A C 1.246 178.822 177.584 -0.014 0.000 1.237 55 A CA 0.060 52.089 52.037 -0.013 0.000 0.964 55 A CB -0.874 18.120 19.000 -0.010 0.000 1.143 55 A HN 1.179 nan 8.150 nan 0.000 0.554 56 G N -0.904 107.886 108.800 -0.017 0.000 2.569 56 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.259 56 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.259 56 G C 1.010 175.892 174.900 -0.031 0.000 1.263 56 G CA -0.115 44.971 45.100 -0.024 0.000 0.928 56 G HN 0.783 nan 8.290 nan 0.000 0.572 57 C N 0.160 119.431 119.300 -0.049 0.000 2.419 57 C HA 0.027 4.487 4.460 -0.000 0.000 0.281 57 C C 3.189 178.138 174.990 -0.068 0.000 1.336 57 C CA 2.009 60.978 59.018 -0.082 0.000 1.770 57 C CB -1.733 25.934 27.740 -0.122 0.000 1.929 57 C HN 0.879 nan 8.230 nan 0.000 0.509 58 T N 1.695 116.231 114.554 -0.031 0.000 2.699 58 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 58 T C 1.824 176.541 174.700 0.029 0.000 1.036 58 T CA 2.093 64.194 62.100 0.001 0.000 1.147 58 T CB -0.460 68.413 68.868 0.008 0.000 0.862 58 T HN 0.781 nan 8.240 nan 0.000 0.446 59 S N 1.371 117.085 115.700 0.023 0.000 2.607 59 S HA 0.319 4.789 4.470 -0.000 0.000 0.224 59 S C 2.096 176.766 174.600 0.116 0.000 0.969 59 S CA 0.391 58.619 58.200 0.046 0.000 0.927 59 S CB -0.368 62.836 63.200 0.007 0.000 0.772 59 S HN 0.508 nan 8.310 nan 0.000 0.533 60 A N 1.459 124.341 122.820 0.103 0.000 2.121 60 A HA 0.474 4.794 4.320 -0.000 0.000 0.218 60 A C 1.638 179.410 177.584 0.314 0.000 1.154 60 A CA 0.762 52.899 52.037 0.165 0.000 0.679 60 A CB -1.292 17.716 19.000 0.012 0.000 0.795 60 A HN 1.443 nan 8.150 nan 0.000 0.458 61 G N -1.197 107.791 108.800 0.313 0.000 2.593 61 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.237 61 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.237 61 G C -2.757 172.336 174.900 0.321 0.000 1.312 61 G CA -0.203 45.102 45.100 0.342 0.000 0.896 61 G HN 0.476 nan 8.290 nan 0.000 0.574 62 P HA 0.381 nan 4.420 nan 0.000 0.297 62 P C -0.136 177.096 177.300 -0.113 0.000 1.307 62 P CA -0.629 62.470 63.100 -0.003 0.000 0.773 62 P CB 0.208 31.836 31.700 -0.119 0.000 1.265 63 H N -1.147 117.662 119.070 -0.434 0.000 2.897 63 H HA 0.028 4.584 4.556 -0.000 0.000 0.347 63 H C 0.001 175.154 175.328 -0.292 0.000 1.068 63 H CA -0.647 55.119 56.048 -0.470 0.000 1.426 63 H CB -0.071 29.485 29.762 -0.342 0.000 1.410 63 H HN 0.271 nan 8.280 nan 0.000 0.597 64 F N 3.503 123.332 119.950 -0.201 0.000 2.571 64 F HA -0.066 4.461 4.527 -0.000 0.000 0.390 64 F C 0.247 175.925 175.800 -0.204 0.000 1.043 64 F CA -0.212 57.661 58.000 -0.212 0.000 1.164 64 F CB -0.205 38.700 39.000 -0.159 0.000 1.049 64 F HN 0.503 nan 8.300 nan 0.000 0.552 65 N N 7.668 126.089 118.700 -0.466 0.000 2.673 65 N HA 0.319 5.059 4.740 -0.000 0.000 0.265 65 N C -2.190 173.066 175.510 -0.423 0.000 1.709 65 N CA -1.414 51.355 53.050 -0.469 0.000 0.792 65 N CB 0.508 38.729 38.487 -0.444 0.000 1.286 65 N HN 0.172 nan 8.380 nan 0.000 0.506 66 P HA -0.043 nan 4.420 nan 0.000 0.218 66 P C 0.975 178.156 177.300 -0.198 0.000 1.149 66 P CA 0.915 63.806 63.100 -0.349 0.000 0.817 66 P CB 0.442 31.903 31.700 -0.399 0.000 0.785 67 L N -1.242 119.852 121.223 -0.214 0.000 2.591 67 L HA 0.129 4.469 4.340 -0.000 0.000 0.228 67 L C 0.364 177.193 176.870 -0.069 0.000 1.133 67 L CA 0.012 54.789 54.840 -0.105 0.000 0.880 67 L CB -0.797 41.210 42.059 -0.087 0.000 1.033 67 L HN -0.127 nan 8.230 nan 0.000 0.450 68 S N 0.583 116.235 115.700 -0.080 0.000 3.631 68 S HA -0.183 4.287 4.470 -0.000 0.000 0.366 68 S C 0.524 175.124 174.600 0.000 0.000 0.993 68 S CA 0.687 58.863 58.200 -0.040 0.000 1.167 68 S CB -1.156 62.027 63.200 -0.029 0.000 0.909 68 S HN 0.507 nan 8.310 nan 0.000 0.478 69 R N 0.495 121.017 120.500 0.036 0.000 2.606 69 R HA 0.521 4.861 4.340 -0.000 0.000 0.249 69 R C 0.368 176.737 176.300 0.116 0.000 1.127 69 R CA -0.894 55.235 56.100 0.048 0.000 1.133 69 R CB 0.765 31.067 30.300 0.002 0.000 1.243 69 R HN 0.184 nan 8.270 nan 0.000 0.558 70 K N 0.543 120.946 120.400 0.005 0.000 2.098 70 K HA 0.096 4.416 4.320 -0.000 0.000 0.257 70 K C -0.214 176.152 176.600 -0.389 0.000 0.999 70 K CA -0.477 55.782 56.287 -0.046 0.000 0.924 70 K CB 0.602 33.077 32.500 -0.041 0.000 1.028 70 K HN 0.451 nan 8.250 nan 0.000 0.466 71 H N -0.550 118.130 119.070 -0.650 0.000 2.815 71 H HA 0.272 4.827 4.556 -0.000 0.000 0.350 71 H C 0.009 175.122 175.328 -0.358 0.000 1.080 71 H CA 1.004 56.547 56.048 -0.841 0.000 1.433 71 H CB 0.621 30.144 29.762 -0.399 0.000 1.432 71 H HN 0.659 nan 8.280 nan 0.000 0.592 72 G N 1.687 109.961 108.800 -0.877 0.000 2.749 72 G HA2 0.492 4.452 3.960 -0.000 0.000 0.300 72 G HA3 0.492 4.452 3.960 -0.000 0.000 0.300 72 G C -0.485 174.106 174.900 -0.515 0.000 1.352 72 G CA -0.557 44.244 45.100 -0.497 0.000 0.789 72 G HN 0.896 nan 8.290 nan 0.000 0.509 73 G N -0.925 107.738 108.800 -0.229 0.000 2.504 73 G HA2 0.528 4.488 3.960 -0.000 0.000 0.288 73 G HA3 0.528 4.488 3.960 -0.000 0.000 0.288 73 G C -1.306 173.540 174.900 -0.090 0.000 1.182 73 G CA -1.008 44.020 45.100 -0.119 0.000 0.894 73 G HN 0.302 nan 8.290 nan 0.000 0.521 74 P HA -0.070 nan 4.420 nan 0.000 0.218 74 P C 1.383 178.680 177.300 -0.006 0.000 1.146 74 P CA 1.255 64.355 63.100 -0.001 0.000 0.813 74 P CB 0.235 31.960 31.700 0.043 0.000 0.778 75 K N -1.178 119.216 120.400 -0.010 0.000 2.418 75 K HA 0.021 4.341 4.320 -0.000 0.000 0.195 75 K C 0.272 176.860 176.600 -0.020 0.000 1.035 75 K CA 0.305 56.587 56.287 -0.007 0.000 1.003 75 K CB -0.165 32.334 32.500 -0.003 0.000 0.793 75 K HN 0.241 nan 8.250 nan 0.000 0.494 76 D N 1.048 121.424 120.400 -0.041 0.000 2.304 76 D HA -0.017 4.623 4.640 -0.000 0.000 0.247 76 D C 0.710 176.982 176.300 -0.046 0.000 1.089 76 D CA 0.052 54.022 54.000 -0.049 0.000 0.910 76 D CB 1.583 42.337 40.800 -0.077 0.000 1.199 76 D HN 0.057 nan 8.370 nan 0.000 0.426 77 E N 0.688 120.866 120.200 -0.036 0.000 2.072 77 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 77 E C 0.070 176.643 176.600 -0.046 0.000 0.985 77 E CA 0.706 57.088 56.400 -0.030 0.000 0.801 77 E CB 0.272 29.960 29.700 -0.020 0.000 0.750 77 E HN 0.275 nan 8.360 nan 0.000 0.452 78 E N 0.834 120.999 120.200 -0.059 0.000 1.932 78 E HA 0.077 4.427 4.350 -0.000 0.000 0.275 78 E C -1.043 175.479 176.600 -0.131 0.000 1.159 78 E CA -0.120 56.233 56.400 -0.077 0.000 0.905 78 E CB 0.123 29.783 29.700 -0.067 0.000 1.059 78 E HN 0.183 nan 8.360 nan 0.000 0.400 79 R N 1.578 121.993 120.500 -0.142 0.000 2.716 79 R HA 0.439 4.779 4.340 -0.000 0.000 0.271 79 R C -1.005 175.207 176.300 -0.147 0.000 1.028 79 R CA -0.846 55.117 56.100 -0.228 0.000 0.883 79 R CB 0.447 30.629 30.300 -0.196 0.000 1.250 79 R HN 0.359 nan 8.270 nan 0.000 0.465 80 H N -0.106 118.890 119.070 -0.122 0.000 2.629 80 H HA 0.111 4.667 4.556 -0.000 0.000 0.357 80 H C 0.845 176.064 175.328 -0.181 0.000 1.121 80 H CA -0.524 55.443 56.048 -0.135 0.000 1.406 80 H CB 1.461 31.204 29.762 -0.031 0.000 1.456 80 H HN 0.278 nan 8.280 nan 0.000 0.579 81 V N 2.666 122.469 119.914 -0.185 0.000 2.392 81 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 81 V C 2.270 178.339 176.094 -0.041 0.000 1.059 81 V CA 2.339 64.484 62.300 -0.258 0.000 1.051 81 V CB -0.660 30.777 31.823 -0.643 0.000 0.658 81 V HN 1.072 nan 8.190 nan 0.000 0.455 82 G N -0.826 107.990 108.800 0.028 0.000 2.848 82 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.208 82 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.208 82 G C 0.199 175.126 174.900 0.045 0.000 1.152 82 G CA -0.078 45.076 45.100 0.089 0.000 0.789 82 G HN 0.444 nan 8.290 nan 0.000 0.531 83 D N 0.921 121.349 120.400 0.047 0.000 2.470 83 D HA 0.173 4.813 4.640 -0.000 0.000 0.226 83 D C 1.302 177.657 176.300 0.092 0.000 1.196 83 D CA -0.033 54.002 54.000 0.059 0.000 0.979 83 D CB 0.983 41.718 40.800 -0.107 0.000 1.059 83 D HN 0.134 nan 8.370 nan 0.000 0.515 84 L N 1.078 122.393 121.223 0.154 0.000 2.592 84 L HA 0.185 4.525 4.340 -0.000 0.000 0.227 84 L C 1.569 178.561 176.870 0.204 0.000 1.127 84 L CA -0.062 54.886 54.840 0.180 0.000 0.884 84 L CB -0.389 41.803 42.059 0.223 0.000 1.065 84 L HN 0.511 nan 8.230 nan 0.000 0.457 85 G N 0.807 109.718 108.800 0.185 0.000 2.498 85 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.251 85 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.251 85 G C -0.227 174.756 174.900 0.138 0.000 1.170 85 G CA -0.437 44.754 45.100 0.153 0.000 0.944 85 G HN 0.271 nan 8.290 nan 0.000 0.567 86 N N 0.111 118.871 118.700 0.101 0.000 2.384 86 N HA 0.646 5.386 4.740 -0.000 0.000 0.301 86 N C 0.048 175.559 175.510 0.001 0.000 1.133 86 N CA 0.308 53.401 53.050 0.071 0.000 0.853 86 N CB 2.008 40.526 38.487 0.052 0.000 1.241 86 N HN 1.321 nan 8.380 nan 0.000 0.502 87 V N -1.620 118.268 119.914 -0.043 0.000 2.815 87 V HA 0.693 4.813 4.120 -0.000 0.000 0.314 87 V C -0.028 176.049 176.094 -0.028 0.000 1.064 87 V CA -0.554 61.654 62.300 -0.154 0.000 0.952 87 V CB 1.654 33.214 31.823 -0.437 0.000 1.020 87 V HN 0.523 nan 8.190 nan 0.000 0.439 88 T N 3.508 118.040 114.554 -0.037 0.000 2.758 88 T HA 0.751 5.101 4.350 -0.000 0.000 0.285 88 T C 0.135 174.846 174.700 0.018 0.000 0.981 88 T CA 0.139 62.248 62.100 0.014 0.000 0.965 88 T CB 1.181 70.047 68.868 -0.003 0.000 0.927 88 T HN 1.331 nan 8.240 nan 0.000 0.448 89 A N 3.567 126.434 122.820 0.078 0.000 2.309 89 A HA 0.611 4.931 4.320 -0.000 0.000 0.298 89 A C 0.395 178.000 177.584 0.035 0.000 1.165 89 A CA -0.865 51.200 52.037 0.046 0.000 0.821 89 A CB 0.261 19.304 19.000 0.072 0.000 1.102 89 A HN 0.869 nan 8.150 nan 0.000 0.500 90 D N 1.409 121.816 120.400 0.013 0.000 2.440 90 D HA 0.175 4.815 4.640 -0.000 0.000 0.269 90 D C 0.615 176.924 176.300 0.015 0.000 1.249 90 D CA -0.307 53.699 54.000 0.010 0.000 1.055 90 D CB 0.299 41.100 40.800 0.001 0.000 1.104 90 D HN 0.410 nan 8.370 nan 0.000 0.561 91 K N -1.112 119.294 120.400 0.010 0.000 2.280 91 K HA -0.048 4.272 4.320 -0.000 0.000 0.202 91 K C 0.351 176.957 176.600 0.009 0.000 1.047 91 K CA 1.044 57.338 56.287 0.011 0.000 0.942 91 K CB -0.043 32.461 32.500 0.007 0.000 0.739 91 K HN 0.354 nan 8.250 nan 0.000 0.457 92 D N 0.069 120.472 120.400 0.005 0.000 2.336 92 D HA 0.150 4.790 4.640 -0.000 0.000 0.228 92 D C 0.112 176.411 176.300 -0.000 0.000 1.120 92 D CA 0.351 54.352 54.000 0.002 0.000 0.839 92 D CB 0.668 41.468 40.800 -0.001 0.000 0.932 92 D HN 0.150 nan 8.370 nan 0.000 0.509 93 A N -0.390 122.432 122.820 0.004 0.000 2.905 93 A HA -0.192 4.128 4.320 -0.000 0.000 0.260 93 A C 0.127 177.699 177.584 -0.020 0.000 1.398 93 A CA 0.457 52.494 52.037 -0.001 0.000 0.840 93 A CB -1.994 17.005 19.000 -0.003 0.000 1.059 93 A HN 0.176 nan 8.150 nan 0.000 0.647 94 V N -0.662 119.241 119.914 -0.018 0.000 2.540 94 V HA 0.753 4.873 4.120 -0.000 0.000 0.302 94 V C 0.421 176.494 176.094 -0.035 0.000 1.035 94 V CA -0.217 62.065 62.300 -0.030 0.000 0.873 94 V CB 1.826 33.636 31.823 -0.021 0.000 0.992 94 V HN 1.489 nan 8.190 nan 0.000 0.428 95 A N 2.898 125.683 122.820 -0.059 0.000 2.258 95 A HA 0.608 4.928 4.320 -0.000 0.000 0.316 95 A C -0.387 177.147 177.584 -0.082 0.000 1.279 95 A CA -0.529 51.464 52.037 -0.075 0.000 0.876 95 A CB 0.272 19.205 19.000 -0.111 0.000 1.170 95 A HN 0.760 nan 8.150 nan 0.000 0.520 96 D N 3.111 123.475 120.400 -0.061 0.000 2.494 96 D HA 0.241 4.881 4.640 -0.000 0.000 0.217 96 D C 0.069 176.334 176.300 -0.058 0.000 1.153 96 D CA 0.257 54.232 54.000 -0.041 0.000 0.954 96 D CB 1.109 41.900 40.800 -0.015 0.000 1.034 96 D HN 0.237 nan 8.370 nan 0.000 0.518 97 V N 1.625 121.480 119.914 -0.099 0.000 2.655 97 V HA 0.149 4.269 4.120 -0.000 0.000 0.300 97 V C 0.795 176.875 176.094 -0.024 0.000 1.044 97 V CA 0.308 62.514 62.300 -0.156 0.000 1.095 97 V CB 1.333 32.969 31.823 -0.311 0.000 0.952 97 V HN 0.406 nan 8.190 nan 0.000 0.485 98 S N 5.602 121.285 115.700 -0.029 0.000 2.609 98 S HA 0.666 5.136 4.470 -0.000 0.000 0.250 98 S C -1.083 173.534 174.600 0.028 0.000 1.112 98 S CA -0.452 57.771 58.200 0.039 0.000 1.102 98 S CB 0.175 63.383 63.200 0.015 0.000 1.124 98 S HN 0.549 nan 8.310 nan 0.000 0.460 99 I N 2.906 123.519 120.570 0.072 0.000 2.769 99 I HA 0.518 4.688 4.170 -0.000 0.000 0.298 99 I C -0.538 175.644 176.117 0.108 0.000 1.128 99 I CA -0.599 60.751 61.300 0.083 0.000 1.031 99 I CB 2.375 40.449 38.000 0.123 0.000 1.235 99 I HN 0.548 nan 8.210 nan 0.000 0.423 100 E N 3.873 124.128 120.200 0.092 0.000 2.234 100 E HA 0.469 4.819 4.350 -0.000 0.000 0.266 100 E C -1.915 174.746 176.600 0.102 0.000 0.877 100 E CA -0.525 55.934 56.400 0.098 0.000 0.758 100 E CB 2.221 31.960 29.700 0.065 0.000 1.170 100 E HN 0.586 nan 8.360 nan 0.000 0.415 101 D N 1.332 121.806 120.400 0.123 0.000 2.819 101 D HA 0.219 4.859 4.640 -0.000 0.000 0.232 101 D C -0.389 175.978 176.300 0.112 0.000 1.160 101 D CA -0.480 53.590 54.000 0.116 0.000 0.858 101 D CB 1.680 42.565 40.800 0.142 0.000 1.610 101 D HN 0.282 nan 8.370 nan 0.000 0.481 102 S N 1.204 116.960 115.700 0.093 0.000 2.593 102 S HA 0.167 4.637 4.470 -0.000 0.000 0.236 102 S C 0.852 175.515 174.600 0.106 0.000 0.991 102 S CA -0.279 57.974 58.200 0.088 0.000 0.963 102 S CB 0.399 63.637 63.200 0.063 0.000 0.865 102 S HN 0.275 nan 8.310 nan 0.000 0.488 103 V N 2.068 122.057 119.914 0.126 0.000 2.581 103 V HA 0.301 4.421 4.120 -0.000 0.000 0.240 103 V C 1.294 177.539 176.094 0.251 0.000 1.054 103 V CA 0.417 62.825 62.300 0.180 0.000 1.076 103 V CB -0.368 31.515 31.823 0.099 0.000 0.748 103 V HN 0.727 nan 8.190 nan 0.000 0.474 104 I N -0.684 119.994 120.570 0.180 0.000 2.892 104 I HA 0.417 4.587 4.170 -0.000 0.000 0.287 104 I C 0.120 176.351 176.117 0.191 0.000 1.205 104 I CA 0.698 62.117 61.300 0.198 0.000 1.409 104 I CB 0.639 38.746 38.000 0.178 0.000 1.367 104 I HN 0.138 nan 8.210 nan 0.000 0.597 105 S N 3.520 119.328 115.700 0.179 0.000 2.588 105 S HA 0.545 5.015 4.470 -0.000 0.000 0.275 105 S C 0.098 174.736 174.600 0.064 0.000 1.130 105 S CA -0.927 57.344 58.200 0.120 0.000 0.855 105 S CB 1.697 64.961 63.200 0.106 0.000 1.116 105 S HN 0.713 nan 8.310 nan 0.000 0.472 106 L N 2.449 123.697 121.223 0.042 0.000 2.611 106 L HA 0.319 4.659 4.340 -0.000 0.000 0.229 106 L C 0.338 177.207 176.870 -0.001 0.000 1.137 106 L CA 0.016 54.852 54.840 -0.006 0.000 0.901 106 L CB -0.343 41.722 42.059 0.011 0.000 1.098 106 L HN 0.702 nan 8.230 nan 0.000 0.456 107 S N -2.219 113.493 115.700 0.021 0.000 2.587 107 S HA 0.751 5.221 4.470 -0.000 0.000 0.269 107 S C -0.058 174.561 174.600 0.031 0.000 1.154 107 S CA -0.196 58.014 58.200 0.018 0.000 0.824 107 S CB 1.969 65.177 63.200 0.014 0.000 1.118 107 S HN 0.312 nan 8.310 nan 0.000 0.462 108 G N 1.880 110.696 108.800 0.027 0.000 2.539 108 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.256 108 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.256 108 G C 0.010 174.952 174.900 0.069 0.000 1.233 108 G CA 0.915 46.033 45.100 0.030 0.000 0.936 108 G HN 0.943 nan 8.290 nan 0.000 0.571 109 D N -0.503 119.933 120.400 0.061 0.000 2.117 109 D HA 0.043 4.683 4.640 -0.000 0.000 0.198 109 D C 1.744 178.247 176.300 0.339 0.000 0.982 109 D CA 1.739 55.824 54.000 0.142 0.000 0.828 109 D CB -0.214 40.628 40.800 0.069 0.000 0.967 109 D HN 0.646 nan 8.370 nan 0.000 0.464 110 H N -0.680 118.465 119.070 0.125 0.000 2.567 110 H HA 0.247 4.802 4.556 -0.000 0.000 0.294 110 H C 0.034 175.531 175.328 0.281 0.000 1.050 110 H CA -0.943 55.228 56.048 0.205 0.000 1.168 110 H CB 0.010 29.830 29.762 0.096 0.000 1.422 110 H HN 0.135 nan 8.280 nan 0.000 0.562 111 C N 2.314 121.786 119.300 0.286 0.000 2.634 111 C HA 0.031 4.490 4.460 -0.000 0.000 0.418 111 C C 2.014 176.977 174.990 -0.045 0.000 1.373 111 C CA -0.240 58.835 59.018 0.095 0.000 1.756 111 C CB -1.311 26.447 27.740 0.031 0.000 2.589 111 C HN 0.718 nan 8.230 nan 0.000 0.602 112 I N 5.252 125.751 120.570 -0.120 0.000 4.018 112 I HA 0.329 4.499 4.170 -0.000 0.000 0.337 112 I C 0.274 176.202 176.117 -0.315 0.000 1.327 112 I CA -0.240 60.889 61.300 -0.286 0.000 1.100 112 I CB -0.410 37.451 38.000 -0.230 0.000 1.025 112 I HN 0.375 nan 8.210 nan 0.000 0.396 113 I N 3.767 124.192 120.570 -0.242 0.000 2.683 113 I HA 0.103 4.273 4.170 -0.000 0.000 0.286 113 I C 1.534 177.541 176.117 -0.184 0.000 1.175 113 I CA 1.464 62.639 61.300 -0.208 0.000 1.429 113 I CB -0.260 37.657 38.000 -0.138 0.000 1.371 113 I HN 0.612 nan 8.210 nan 0.000 0.569 114 G N 6.060 114.764 108.800 -0.160 0.000 2.176 114 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.253 114 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.253 114 G C 0.527 175.347 174.900 -0.133 0.000 0.979 114 G CA -0.156 44.872 45.100 -0.119 0.000 0.641 114 G HN 0.610 nan 8.290 nan 0.000 0.530 115 R N -0.666 119.717 120.500 -0.196 0.000 2.867 115 R HA 0.733 5.073 4.340 -0.000 0.000 0.227 115 R C -0.622 175.603 176.300 -0.125 0.000 1.372 115 R CA -0.385 55.596 56.100 -0.197 0.000 1.083 115 R CB 0.644 30.719 30.300 -0.376 0.000 1.596 115 R HN 0.109 nan 8.270 nan 0.000 0.522 116 T N 1.692 116.202 114.554 -0.073 0.000 2.792 116 T HA 0.290 4.640 4.350 -0.000 0.000 0.280 116 T C -0.938 173.760 174.700 -0.004 0.000 0.990 116 T CA -0.613 61.469 62.100 -0.030 0.000 0.960 116 T CB 1.163 70.027 68.868 -0.007 0.000 0.939 116 T HN 0.161 nan 8.240 nan 0.000 0.439 117 L N 5.338 126.545 121.223 -0.027 0.000 2.290 117 L HA 0.656 4.996 4.340 -0.000 0.000 0.284 117 L C -0.885 175.950 176.870 -0.059 0.000 1.078 117 L CA -0.100 54.709 54.840 -0.052 0.000 0.815 117 L CB 0.666 42.707 42.059 -0.030 0.000 1.162 117 L HN 0.429 nan 8.230 nan 0.000 0.435 118 V N 5.746 125.635 119.914 -0.042 0.000 2.604 118 V HA 0.485 4.605 4.120 -0.000 0.000 0.305 118 V C -0.564 175.521 176.094 -0.015 0.000 1.043 118 V CA -0.800 61.451 62.300 -0.083 0.000 0.888 118 V CB 1.968 33.661 31.823 -0.216 0.000 0.995 118 V HN 0.551 nan 8.190 nan 0.000 0.429 119 V N 4.901 124.812 119.914 -0.005 0.000 2.435 119 V HA 0.541 4.661 4.120 -0.000 0.000 0.290 119 V C -0.227 175.877 176.094 0.017 0.000 1.030 119 V CA -0.219 62.160 62.300 0.132 0.000 0.881 119 V CB 1.203 33.129 31.823 0.171 0.000 0.983 119 V HN 0.897 nan 8.190 nan 0.000 0.445 120 H N 3.640 122.822 119.070 0.187 0.000 2.517 120 H HA 0.276 4.832 4.556 -0.000 0.000 0.346 120 H C 0.695 176.198 175.328 0.291 0.000 1.222 120 H CA 0.072 56.248 56.048 0.213 0.000 1.314 120 H CB 1.881 31.791 29.762 0.248 0.000 1.609 120 H HN 0.827 nan 8.280 nan 0.000 0.571 121 E N 1.151 121.567 120.200 0.359 0.000 2.072 121 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 121 E C -0.332 176.402 176.600 0.223 0.000 0.985 121 E CA 1.183 57.761 56.400 0.297 0.000 0.801 121 E CB 0.379 30.190 29.700 0.185 0.000 0.750 121 E HN 0.412 nan 8.360 nan 0.000 0.452 122 K N -0.575 119.915 120.400 0.150 0.000 2.313 122 K HA 0.558 4.878 4.320 -0.000 0.000 0.235 122 K C -0.863 175.734 176.600 -0.005 0.000 1.035 122 K CA -0.523 55.766 56.287 0.002 0.000 0.868 122 K CB 1.649 34.170 32.500 0.035 0.000 1.232 122 K HN 0.080 nan 8.250 nan 0.000 0.459 123 A N 0.951 123.741 122.820 -0.050 0.000 2.445 123 A HA 0.043 4.362 4.320 -0.000 0.000 0.242 123 A C -0.413 177.207 177.584 0.060 0.000 1.075 123 A CA 0.096 52.130 52.037 -0.003 0.000 0.777 123 A CB 0.034 19.023 19.000 -0.018 0.000 1.013 123 A HN 0.667 nan 8.150 nan 0.000 0.493 124 D N 0.853 121.319 120.400 0.109 0.000 2.277 124 D HA 0.187 4.827 4.640 -0.000 0.000 0.249 124 D C 0.178 176.564 176.300 0.143 0.000 1.134 124 D CA -0.268 53.840 54.000 0.180 0.000 0.863 124 D CB 1.091 42.084 40.800 0.321 0.000 1.143 124 D HN 0.508 nan 8.370 nan 0.000 0.458 125 D N 3.685 124.159 120.400 0.123 0.000 2.328 125 D HA -0.031 4.609 4.640 -0.000 0.000 0.226 125 D C 1.072 177.436 176.300 0.108 0.000 1.066 125 D CA -0.153 53.900 54.000 0.088 0.000 0.861 125 D CB -0.579 40.253 40.800 0.053 0.000 0.912 125 D HN 0.542 nan 8.370 nan 0.000 0.521 126 L N -1.086 120.244 121.223 0.180 0.000 4.040 126 L HA -0.230 4.110 4.340 -0.000 0.000 0.410 126 L C 1.295 178.200 176.870 0.060 0.000 1.187 126 L CA 0.212 55.110 54.840 0.097 0.000 0.956 126 L CB -2.203 39.878 42.059 0.036 0.000 2.022 126 L HN 0.445 nan 8.230 nan 0.000 0.897 127 G N -0.399 108.511 108.800 0.183 0.000 2.148 127 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 127 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 127 G C 0.560 175.487 174.900 0.046 0.000 0.981 127 G CA 0.666 45.838 45.100 0.121 0.000 0.670 127 G HN 0.541 nan 8.290 nan 0.000 0.528 128 K N 0.086 120.511 120.400 0.042 0.000 2.498 128 K HA 0.373 4.693 4.320 -0.000 0.000 0.207 128 K C 1.956 178.567 176.600 0.018 0.000 1.033 128 K CA 0.297 56.596 56.287 0.021 0.000 1.138 128 K CB 0.701 33.210 32.500 0.015 0.000 0.860 128 K HN 0.255 nan 8.250 nan 0.000 0.490 129 G N 0.275 109.087 108.800 0.021 0.000 2.985 129 G HA2 0.090 4.050 3.960 -0.000 0.000 0.209 129 G HA3 0.090 4.050 3.960 -0.000 0.000 0.209 129 G C 1.012 175.916 174.900 0.006 0.000 1.165 129 G CA 0.313 45.421 45.100 0.013 0.000 0.776 129 G HN 0.383 nan 8.290 nan 0.000 0.541 130 G N 0.147 108.950 108.800 0.005 0.000 2.168 130 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.263 130 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.263 130 G C 0.286 175.186 174.900 -0.001 0.000 0.977 130 G CA 0.673 45.774 45.100 0.002 0.000 0.659 130 G HN 1.022 nan 8.290 nan 0.000 0.533 131 N N -1.022 117.676 118.700 -0.003 0.000 2.653 131 N HA 0.498 5.238 4.740 -0.000 0.000 0.294 131 N C 0.734 176.238 175.510 -0.010 0.000 1.305 131 N CA -0.400 52.647 53.050 -0.006 0.000 0.827 131 N CB 0.612 39.095 38.487 -0.007 0.000 1.415 131 N HN 0.095 nan 8.380 nan 0.000 0.546 132 E N -0.640 119.553 120.200 -0.012 0.000 2.106 132 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 132 E C 0.767 177.351 176.600 -0.028 0.000 0.984 132 E CA 0.920 57.310 56.400 -0.015 0.000 0.806 132 E CB 0.096 29.788 29.700 -0.013 0.000 0.750 132 E HN 0.633 nan 8.360 nan 0.000 0.458 133 E N 0.422 120.601 120.200 -0.034 0.000 2.160 133 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 133 E C 1.900 178.451 176.600 -0.081 0.000 0.991 133 E CA 1.236 57.601 56.400 -0.058 0.000 0.810 133 E CB -0.389 29.284 29.700 -0.045 0.000 0.742 133 E HN 0.130 nan 8.360 nan 0.000 0.466 134 S N -1.080 114.592 115.700 -0.048 0.000 2.399 134 S HA -0.139 4.331 4.470 -0.000 0.000 0.231 134 S C 1.832 176.421 174.600 -0.019 0.000 1.022 134 S CA 1.881 60.060 58.200 -0.034 0.000 0.983 134 S CB -0.549 62.653 63.200 0.003 0.000 0.803 134 S HN 0.572 nan 8.310 nan 0.000 0.480 135 T N -1.671 112.874 114.554 -0.014 0.000 3.129 135 T HA 0.266 4.616 4.350 -0.000 0.000 0.251 135 T C 1.350 176.066 174.700 0.027 0.000 1.117 135 T CA 0.152 62.261 62.100 0.015 0.000 1.034 135 T CB 0.031 68.903 68.868 0.007 0.000 0.968 135 T HN 0.391 nan 8.240 nan 0.000 0.526 136 K N 1.011 121.377 120.400 -0.056 0.000 2.312 136 K HA 0.119 4.439 4.320 -0.000 0.000 0.206 136 K C 2.131 178.515 176.600 -0.360 0.000 1.121 136 K CA 1.131 57.370 56.287 -0.080 0.000 0.923 136 K CB 0.330 32.760 32.500 -0.116 0.000 1.162 136 K HN 0.425 nan 8.250 nan 0.000 0.478 137 T N -2.956 111.298 114.554 -0.501 0.000 3.043 137 T HA 0.229 4.579 4.350 -0.000 0.000 0.272 137 T C 1.220 175.476 174.700 -0.740 0.000 0.990 137 T CA 0.472 62.143 62.100 -0.715 0.000 0.897 137 T CB 0.931 69.552 68.868 -0.411 0.000 1.111 137 T HN 0.340 nan 8.240 nan 0.000 0.529 138 G N 2.659 111.041 108.800 -0.697 0.000 2.166 138 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 138 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 138 G C 0.459 175.299 174.900 -0.100 0.000 0.986 138 G CA 0.189 45.115 45.100 -0.290 0.000 0.683 138 G HN 0.662 nan 8.290 nan 0.000 0.527 139 N N -2.173 116.453 118.700 -0.124 0.000 2.714 139 N HA -0.286 4.454 4.740 -0.000 0.000 0.250 139 N C 1.490 176.993 175.510 -0.013 0.000 1.117 139 N CA 1.465 54.485 53.050 -0.050 0.000 0.719 139 N CB -1.318 37.158 38.487 -0.018 0.000 1.081 139 N HN 1.520 nan 8.380 nan 0.000 0.557 140 A N 0.010 122.812 122.820 -0.031 0.000 2.168 140 A HA 0.380 4.700 4.320 -0.000 0.000 0.215 140 A C 1.588 179.246 177.584 0.124 0.000 1.152 140 A CA 1.862 53.919 52.037 0.033 0.000 0.716 140 A CB -0.245 18.754 19.000 -0.002 0.000 0.794 140 A HN 1.169 nan 8.150 nan 0.000 0.465 141 G N -0.898 107.971 108.800 0.115 0.000 2.553 141 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.242 141 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.242 141 G C 0.208 175.303 174.900 0.324 0.000 1.277 141 G CA -0.213 44.993 45.100 0.177 0.000 0.910 141 G HN 0.942 nan 8.290 nan 0.000 0.576 142 S N 0.512 116.342 115.700 0.218 0.000 2.559 142 S HA 0.296 4.766 4.470 -0.000 0.000 0.282 142 S C 0.928 175.606 174.600 0.130 0.000 1.336 142 S CA 0.340 58.637 58.200 0.162 0.000 1.037 142 S CB 0.289 63.545 63.200 0.094 0.000 0.853 142 S HN 0.649 nan 8.310 nan 0.000 0.523 143 R N 2.212 122.700 120.500 -0.020 0.000 2.205 143 R HA 0.247 4.587 4.340 -0.000 0.000 0.342 143 R C 0.618 176.851 176.300 -0.113 0.000 1.058 143 R CA -0.260 55.706 56.100 -0.222 0.000 0.904 143 R CB 0.155 30.309 30.300 -0.244 0.000 1.089 143 R HN 0.583 nan 8.270 nan 0.000 0.471 144 L N 1.340 122.507 121.223 -0.092 0.000 2.131 144 L HA 0.167 4.506 4.340 -0.000 0.000 0.206 144 L C 0.881 177.716 176.870 -0.059 0.000 1.087 144 L CA 0.671 55.485 54.840 -0.045 0.000 0.767 144 L CB -0.025 42.020 42.059 -0.023 0.000 0.917 144 L HN 0.627 nan 8.230 nan 0.000 0.441 145 A N -1.047 121.726 122.820 -0.078 0.000 2.604 145 A HA 0.613 4.933 4.320 -0.000 0.000 0.295 145 A C -1.187 176.352 177.584 -0.074 0.000 1.067 145 A CA -0.510 51.490 52.037 -0.061 0.000 0.683 145 A CB 1.360 20.335 19.000 -0.040 0.000 1.281 145 A HN 0.262 nan 8.150 nan 0.000 0.407 146 C N -0.847 118.417 119.300 -0.060 0.000 3.306 146 C HA 1.046 5.506 4.460 -0.000 0.000 0.335 146 C C 0.027 174.994 174.990 -0.037 0.000 1.382 146 C CA 0.040 59.020 59.018 -0.062 0.000 1.254 146 C CB 1.206 28.884 27.740 -0.104 0.000 1.555 146 C HN 2.519 nan 8.230 nan 0.000 0.463 147 G N 0.052 108.835 108.800 -0.028 0.000 2.646 147 G HA2 0.626 4.586 3.960 -0.000 0.000 0.291 147 G HA3 0.626 4.586 3.960 -0.000 0.000 0.291 147 G C -1.614 173.273 174.900 -0.022 0.000 1.445 147 G CA -0.483 44.605 45.100 -0.019 0.000 0.814 147 G HN 1.326 nan 8.290 nan 0.000 0.495 148 V N 1.177 121.076 119.914 -0.025 0.000 2.583 148 V HA 0.286 4.406 4.120 -0.000 0.000 0.287 148 V C 0.557 176.621 176.094 -0.050 0.000 1.051 148 V CA -0.256 62.020 62.300 -0.040 0.000 1.010 148 V CB 1.260 33.061 31.823 -0.036 0.000 0.988 148 V HN 0.526 nan 8.190 nan 0.000 0.478 149 I N 4.207 124.720 120.570 -0.095 0.000 2.396 149 I HA 0.456 4.626 4.170 -0.000 0.000 0.289 149 I C 0.904 176.940 176.117 -0.135 0.000 1.056 149 I CA 0.496 61.708 61.300 -0.146 0.000 1.365 149 I CB 0.810 38.617 38.000 -0.322 0.000 1.407 149 I HN 0.747 nan 8.210 nan 0.000 0.509 150 G N 6.577 115.325 108.800 -0.087 0.000 2.473 150 G HA2 0.652 4.612 3.960 -0.000 0.000 0.321 150 G HA3 0.652 4.612 3.960 -0.000 0.000 0.321 150 G C -0.437 174.430 174.900 -0.054 0.000 1.200 150 G CA -0.836 44.225 45.100 -0.065 0.000 0.963 150 G HN 0.479 nan 8.290 nan 0.000 0.483 151 I N 1.178 121.722 120.570 -0.044 0.000 2.683 151 I HA 0.287 4.457 4.170 -0.000 0.000 0.286 151 I C 0.923 177.037 176.117 -0.005 0.000 1.175 151 I CA 0.148 61.433 61.300 -0.025 0.000 1.429 151 I CB 0.848 38.836 38.000 -0.020 0.000 1.371 151 I HN 0.477 nan 8.210 nan 0.000 0.569 152 A N 6.411 129.238 122.820 0.012 0.000 2.330 152 A HA 0.471 4.791 4.320 -0.000 0.000 0.329 152 A C -0.285 177.316 177.584 0.030 0.000 1.135 152 A CA -0.585 51.466 52.037 0.022 0.000 0.817 152 A CB 1.429 20.449 19.000 0.032 0.000 1.269 152 A HN 0.750 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.817 119.800 0.029 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481