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 1s3c_1_A DATA FIRST_RESID 3 DATA SEQUENCE NITIYHNPAS GTSRNTLEMI RNSGTEPTII LYLENPPSRD ELVKLIADMG DATA SEQUENCE ISVRALLRKN VEPYEQLGLA EDKFTDDQLI DFMLQHPILI NRPIVVTPLG DATA SEQUENCE TRLCRPSEVV LDILQDAQKG AFTKEDGEKV VDEAGKRL 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.500 175.510 -0.017 0.000 1.280 3 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 3 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 4 I N 1.861 122.416 120.570 -0.025 0.000 2.582 4 I HA 0.412 4.583 4.170 0.000 0.000 0.292 4 I C -0.399 175.691 176.117 -0.045 0.000 1.066 4 I CA -0.547 60.736 61.300 -0.028 0.000 1.053 4 I CB 2.363 40.344 38.000 -0.032 0.000 1.241 4 I HN 0.252 nan 8.210 nan 0.000 0.421 5 T N 6.354 120.880 114.554 -0.047 0.000 2.841 5 T HA 0.589 4.939 4.350 0.000 0.000 0.283 5 T C -0.676 173.970 174.700 -0.090 0.000 1.000 5 T CA -0.416 61.623 62.100 -0.102 0.000 0.977 5 T CB 2.012 70.801 68.868 -0.132 0.000 0.979 5 T HN 0.427 nan 8.240 nan 0.000 0.446 6 I N 2.549 123.041 120.570 -0.131 0.000 2.465 6 I HA 0.462 4.632 4.170 0.000 0.000 0.291 6 I C -1.372 174.691 176.117 -0.090 0.000 1.014 6 I CA -1.226 60.047 61.300 -0.044 0.000 1.093 6 I CB 1.252 39.242 38.000 -0.017 0.000 1.267 6 I HN 0.631 nan 8.210 nan 0.000 0.431 7 Y N 6.861 127.218 120.300 0.094 0.000 2.600 7 Y HA 0.268 4.818 4.550 0.000 0.000 0.351 7 Y C -0.026 176.054 175.900 0.299 0.000 1.042 7 Y CA -0.098 58.106 58.100 0.172 0.000 1.333 7 Y CB -0.152 38.318 38.460 0.017 0.000 1.172 7 Y HN 0.512 nan 8.280 nan 0.000 0.517 8 H N 2.721 121.998 119.070 0.344 0.000 2.499 8 H HA 0.395 4.951 4.556 0.000 0.000 0.340 8 H C -1.041 174.449 175.328 0.270 0.000 1.148 8 H CA -1.437 54.766 56.048 0.258 0.000 1.215 8 H CB 1.263 31.092 29.762 0.111 0.000 1.529 8 H HN 0.670 nan 8.280 nan 0.000 0.510 9 N N 4.886 123.434 118.700 -0.254 0.000 2.573 9 N HA 0.215 4.955 4.740 0.000 0.000 0.262 9 N C -2.188 172.943 175.510 -0.633 0.000 1.029 9 N CA -2.016 50.836 53.050 -0.331 0.000 0.882 9 N CB 1.509 39.982 38.487 -0.023 0.000 1.204 9 N HN 0.410 nan 8.380 nan 0.000 0.519 10 P HA -0.092 nan 4.420 nan 0.000 0.223 10 P C 0.381 177.600 177.300 -0.134 0.000 1.144 10 P CA 0.785 63.684 63.100 -0.335 0.000 0.783 10 P CB 0.260 31.883 31.700 -0.128 0.000 0.771 11 A N -1.422 121.329 122.820 -0.116 0.000 2.337 11 A HA 0.195 4.515 4.320 0.000 0.000 0.227 11 A C 0.979 178.546 177.584 -0.029 0.000 1.259 11 A CA 0.195 52.200 52.037 -0.054 0.000 0.870 11 A CB -0.467 18.501 19.000 -0.053 0.000 0.927 11 A HN 0.164 nan 8.150 nan 0.000 0.497 12 S N -0.792 114.890 115.700 -0.030 0.000 2.456 12 S HA 0.488 4.958 4.470 0.000 0.000 0.316 12 S C 1.310 175.936 174.600 0.044 0.000 1.089 12 S CA 0.050 58.258 58.200 0.014 0.000 1.101 12 S CB 1.150 64.369 63.200 0.032 0.000 0.995 12 S HN 0.430 nan 8.310 nan 0.000 0.468 13 G N 3.258 112.085 108.800 0.044 0.000 2.422 13 G HA2 -0.133 3.827 3.960 0.000 0.000 0.218 13 G HA3 -0.133 3.827 3.960 0.000 0.000 0.218 13 G C 1.192 176.140 174.900 0.080 0.000 1.146 13 G CA 1.335 46.471 45.100 0.061 0.000 0.769 13 G HN 0.715 nan 8.290 nan 0.000 0.547 14 T N 0.557 115.152 114.554 0.068 0.000 2.746 14 T HA -0.127 4.223 4.350 0.000 0.000 0.267 14 T C 2.640 177.400 174.700 0.099 0.000 1.039 14 T CA 1.555 63.698 62.100 0.072 0.000 1.142 14 T CB -0.277 68.621 68.868 0.050 0.000 0.866 14 T HN 0.292 nan 8.240 nan 0.000 0.444 15 S N 0.403 116.179 115.700 0.126 0.000 2.383 15 S HA -0.049 4.421 4.470 0.000 0.000 0.227 15 S C 2.225 176.989 174.600 0.274 0.000 1.026 15 S CA 0.849 59.178 58.200 0.214 0.000 0.981 15 S CB -0.127 63.216 63.200 0.239 0.000 0.818 15 S HN 0.399 nan 8.310 nan 0.000 0.472 16 R N 0.982 121.634 120.500 0.253 0.000 2.081 16 R HA 0.004 4.344 4.340 0.000 0.000 0.235 16 R C 2.121 178.520 176.300 0.165 0.000 1.131 16 R CA 1.504 57.746 56.100 0.237 0.000 0.960 16 R CB -0.455 29.952 30.300 0.179 0.000 0.856 16 R HN 0.386 nan 8.270 nan 0.000 0.436 17 N N 0.026 118.823 118.700 0.161 0.000 2.104 17 N HA -0.120 4.620 4.740 0.000 0.000 0.190 17 N C 1.703 177.267 175.510 0.089 0.000 1.024 17 N CA 1.746 54.920 53.050 0.205 0.000 0.853 17 N CB -0.472 38.134 38.487 0.198 0.000 1.008 17 N HN 0.190 nan 8.380 nan 0.000 0.424 18 T N 1.851 116.433 114.554 0.046 0.000 2.708 18 T HA -0.116 4.234 4.350 0.000 0.000 0.266 18 T C 1.973 176.639 174.700 -0.057 0.000 1.037 18 T CA 0.665 62.748 62.100 -0.027 0.000 1.146 18 T CB -0.404 68.473 68.868 0.014 0.000 0.865 18 T HN 0.094 nan 8.240 nan 0.000 0.435 19 L N 1.653 122.858 121.223 -0.029 0.000 2.042 19 L HA -0.076 4.264 4.340 0.000 0.000 0.210 19 L C 2.261 179.098 176.870 -0.054 0.000 1.076 19 L CA 1.836 56.619 54.840 -0.095 0.000 0.749 19 L CB -0.697 41.227 42.059 -0.224 0.000 0.893 19 L HN 0.089 nan 8.230 nan 0.000 0.432 20 E N -0.777 119.438 120.200 0.025 0.000 2.150 20 E HA -0.206 4.145 4.350 0.000 0.000 0.193 20 E C 2.238 178.830 176.600 -0.013 0.000 0.985 20 E CA 1.381 57.848 56.400 0.112 0.000 0.814 20 E CB -0.343 29.546 29.700 0.315 0.000 0.752 20 E HN 0.584 nan 8.360 nan 0.000 0.466 21 M N 0.102 119.504 119.600 -0.331 0.000 2.132 21 M HA -0.097 4.383 4.480 0.000 0.000 0.263 21 M C 2.307 178.460 176.300 -0.246 0.000 1.065 21 M CA 1.074 56.031 55.300 -0.571 0.000 1.122 21 M CB -0.231 31.950 32.600 -0.699 0.000 1.365 21 M HN 0.048 nan 8.290 nan 0.000 0.411 22 I N -0.250 120.227 120.570 -0.156 0.000 2.163 22 I HA -0.349 3.821 4.170 0.000 0.000 0.243 22 I C 2.425 178.502 176.117 -0.068 0.000 1.085 22 I CA 1.550 62.791 61.300 -0.098 0.000 1.347 22 I CB -0.445 37.506 38.000 -0.081 0.000 1.044 22 I HN 0.270 nan 8.210 nan 0.000 0.408 23 R N 0.341 120.811 120.500 -0.050 0.000 2.096 23 R HA -0.148 4.192 4.340 0.000 0.000 0.235 23 R C 2.036 178.335 176.300 -0.001 0.000 1.127 23 R CA 1.333 57.422 56.100 -0.019 0.000 0.968 23 R CB -0.541 29.760 30.300 0.000 0.000 0.861 23 R HN 0.468 nan 8.270 nan 0.000 0.440 24 N N 0.729 119.432 118.700 0.005 0.000 2.550 24 N HA -0.098 4.642 4.740 0.000 0.000 0.186 24 N C 1.010 176.521 175.510 0.001 0.000 1.110 24 N CA 0.931 54.003 53.050 0.036 0.000 0.912 24 N CB 0.209 38.760 38.487 0.107 0.000 0.968 24 N HN 0.176 nan 8.380 nan 0.000 0.448 25 S N -1.282 114.401 115.700 -0.029 0.000 2.575 25 S HA 0.238 4.708 4.470 0.000 0.000 0.215 25 S C 1.207 175.797 174.600 -0.016 0.000 0.966 25 S CA 0.487 58.671 58.200 -0.027 0.000 0.911 25 S CB 0.476 63.651 63.200 -0.042 0.000 0.780 25 S HN 0.360 nan 8.310 nan 0.000 0.514 26 G N -0.150 108.643 108.800 -0.011 0.000 2.163 26 G HA2 -0.161 3.799 3.960 0.000 0.000 0.213 26 G HA3 -0.161 3.799 3.960 0.000 0.000 0.213 26 G C 0.038 174.931 174.900 -0.013 0.000 0.991 26 G CA 0.024 45.119 45.100 -0.007 0.000 0.653 26 G HN 0.625 nan 8.290 nan 0.000 0.518 27 T N 0.307 114.849 114.554 -0.020 0.000 2.841 27 T HA 0.544 4.894 4.350 0.000 0.000 0.283 27 T C -0.586 174.097 174.700 -0.028 0.000 1.000 27 T CA -0.384 61.702 62.100 -0.023 0.000 0.977 27 T CB 2.196 71.048 68.868 -0.026 0.000 0.979 27 T HN 0.299 nan 8.240 nan 0.000 0.446 28 E N 4.831 125.015 120.200 -0.027 0.000 2.130 28 E HA 0.366 4.716 4.350 0.000 0.000 0.284 28 E C -2.108 174.468 176.600 -0.041 0.000 1.018 28 E CA -1.866 54.513 56.400 -0.034 0.000 0.817 28 E CB 0.582 30.265 29.700 -0.028 0.000 1.078 28 E HN 0.250 nan 8.360 nan 0.000 0.396 29 P HA 0.174 nan 4.420 nan 0.000 0.278 29 P C -0.667 176.595 177.300 -0.063 0.000 1.258 29 P CA -0.617 62.447 63.100 -0.059 0.000 0.811 29 P CB 0.831 32.488 31.700 -0.071 0.000 1.063 30 T N 1.719 116.233 114.554 -0.067 0.000 2.834 30 T HA 0.260 4.610 4.350 0.000 0.000 0.298 30 T C 0.530 175.168 174.700 -0.103 0.000 0.966 30 T CA 0.216 62.270 62.100 -0.077 0.000 1.141 30 T CB -0.437 68.382 68.868 -0.081 0.000 0.905 30 T HN 0.191 nan 8.240 nan 0.000 0.535 31 I N 4.598 125.118 120.570 -0.084 0.000 2.330 31 I HA 0.394 4.564 4.170 0.000 0.000 0.289 31 I C -0.035 176.046 176.117 -0.061 0.000 1.001 31 I CA -0.557 60.701 61.300 -0.069 0.000 1.193 31 I CB 1.002 38.976 38.000 -0.043 0.000 1.345 31 I HN 0.449 nan 8.210 nan 0.000 0.461 32 I N 7.107 127.615 120.570 -0.104 0.000 2.339 32 I HA 0.271 4.441 4.170 0.000 0.000 0.290 32 I C -0.179 175.991 176.117 0.089 0.000 0.994 32 I CA -0.602 60.656 61.300 -0.071 0.000 1.191 32 I CB 1.433 39.272 38.000 -0.267 0.000 1.343 32 I HN 0.376 nan 8.210 nan 0.000 0.458 33 L N 7.364 128.631 121.223 0.073 0.000 2.404 33 L HA 0.079 4.419 4.340 0.000 0.000 0.277 33 L C 1.030 177.906 176.870 0.009 0.000 1.184 33 L CA -0.376 54.483 54.840 0.032 0.000 1.013 33 L CB -0.413 41.634 42.059 -0.020 0.000 1.318 33 L HN 0.687 nan 8.230 nan 0.000 0.435 34 Y N 1.141 121.519 120.300 0.130 0.000 2.333 34 Y HA -0.163 4.387 4.550 0.000 0.000 0.290 34 Y C 1.685 177.637 175.900 0.087 0.000 1.144 34 Y CA 0.698 58.897 58.100 0.165 0.000 1.228 34 Y CB -0.385 38.220 38.460 0.241 0.000 0.985 34 Y HN 0.386 nan 8.280 nan 0.000 0.542 35 L N 0.883 121.753 121.223 -0.588 0.000 2.201 35 L HA -0.143 4.197 4.340 0.000 0.000 0.212 35 L C 2.584 179.381 176.870 -0.122 0.000 1.105 35 L CA 2.032 56.661 54.840 -0.351 0.000 0.775 35 L CB -0.421 41.388 42.059 -0.415 0.000 0.913 35 L HN 0.541 nan 8.230 nan 0.000 0.440 36 E N -1.204 118.940 120.200 -0.094 0.000 2.413 36 E HA -0.004 4.346 4.350 0.000 0.000 0.203 36 E C 0.304 176.908 176.600 0.008 0.000 0.957 36 E CA 0.067 56.446 56.400 -0.036 0.000 0.950 36 E CB 0.400 30.076 29.700 -0.041 0.000 0.957 36 E HN 0.313 nan 8.360 nan 0.000 0.497 37 N N 2.767 121.491 118.700 0.041 0.000 2.765 37 N HA 0.237 4.977 4.740 0.000 0.000 0.277 37 N C -2.709 172.891 175.510 0.150 0.000 1.750 37 N CA -1.049 52.047 53.050 0.076 0.000 0.827 37 N CB 1.624 40.151 38.487 0.067 0.000 1.200 37 N HN 0.224 nan 8.380 nan 0.000 0.494 38 P HA 0.190 nan 4.420 nan 0.000 0.272 38 P C -2.406 174.991 177.300 0.162 0.000 1.230 38 P CA -0.677 62.535 63.100 0.186 0.000 0.788 38 P CB -0.041 31.735 31.700 0.127 0.000 0.949 39 P HA 0.005 nan 4.420 nan 0.000 0.270 39 P C 0.260 177.592 177.300 0.052 0.000 1.223 39 P CA 0.055 63.216 63.100 0.103 0.000 0.785 39 P CB 0.216 31.891 31.700 -0.041 0.000 0.923 40 S N 0.753 116.482 115.700 0.048 0.000 2.617 40 S HA 0.153 4.623 4.470 0.000 0.000 0.259 40 S C 1.427 176.030 174.600 0.005 0.000 1.301 40 S CA -0.473 57.742 58.200 0.025 0.000 0.984 40 S CB 0.738 63.954 63.200 0.025 0.000 0.954 40 S HN 0.513 nan 8.310 nan 0.000 0.572 41 R N 0.278 120.778 120.500 -0.000 0.000 2.081 41 R HA -0.135 4.205 4.340 0.000 0.000 0.235 41 R C 1.254 177.548 176.300 -0.010 0.000 1.131 41 R CA 1.989 58.083 56.100 -0.010 0.000 0.960 41 R CB -0.603 29.689 30.300 -0.012 0.000 0.856 41 R HN 0.751 nan 8.270 nan 0.000 0.436 42 D N 0.128 120.526 120.400 -0.003 0.000 2.123 42 D HA -0.179 4.461 4.640 0.000 0.000 0.196 42 D C 1.772 178.071 176.300 -0.003 0.000 0.992 42 D CA 1.210 55.208 54.000 -0.002 0.000 0.833 42 D CB -0.156 40.646 40.800 0.004 0.000 0.954 42 D HN 0.234 nan 8.370 nan 0.000 0.455 43 E N 0.475 120.677 120.200 0.003 0.000 2.051 43 E HA -0.134 4.217 4.350 0.000 0.000 0.192 43 E C 1.968 178.549 176.600 -0.032 0.000 0.991 43 E CA 0.478 56.882 56.400 0.007 0.000 0.799 43 E CB -0.450 29.274 29.700 0.041 0.000 0.748 43 E HN 0.158 nan 8.360 nan 0.000 0.449 44 L N -0.320 120.873 121.223 -0.050 0.000 2.093 44 L HA -0.084 4.256 4.340 0.000 0.000 0.208 44 L C 2.231 179.064 176.870 -0.061 0.000 1.085 44 L CA 1.293 56.082 54.840 -0.086 0.000 0.755 44 L CB -0.543 41.471 42.059 -0.076 0.000 0.904 44 L HN 0.081 nan 8.230 nan 0.000 0.435 45 V N -0.047 119.846 119.914 -0.036 0.000 2.343 45 V HA -0.324 3.796 4.120 0.000 0.000 0.247 45 V C 2.653 178.733 176.094 -0.024 0.000 1.051 45 V CA 2.135 64.419 62.300 -0.026 0.000 1.036 45 V CB -0.712 31.102 31.823 -0.016 0.000 0.654 45 V HN 0.542 nan 8.190 nan 0.000 0.451 46 K N -0.138 120.250 120.400 -0.020 0.000 2.057 46 K HA -0.136 4.184 4.320 0.000 0.000 0.206 46 K C 2.138 178.726 176.600 -0.021 0.000 1.050 46 K CA 1.392 57.671 56.287 -0.013 0.000 0.935 46 K CB -0.180 32.318 32.500 -0.002 0.000 0.715 46 K HN 0.395 nan 8.250 nan 0.000 0.439 47 L N 0.843 122.042 121.223 -0.040 0.000 2.017 47 L HA -0.207 4.133 4.340 0.000 0.000 0.208 47 L C 2.427 179.266 176.870 -0.052 0.000 1.073 47 L CA 1.260 56.066 54.840 -0.056 0.000 0.745 47 L CB -0.394 41.588 42.059 -0.128 0.000 0.894 47 L HN 0.216 nan 8.230 nan 0.000 0.432 48 I N -0.219 120.318 120.570 -0.054 0.000 2.179 48 I HA -0.296 3.874 4.170 0.000 0.000 0.242 48 I C 2.832 178.934 176.117 -0.025 0.000 1.088 48 I CA 1.169 62.445 61.300 -0.041 0.000 1.357 48 I CB -0.513 37.466 38.000 -0.036 0.000 1.051 48 I HN 0.211 nan 8.210 nan 0.000 0.409 49 A N 0.649 123.457 122.820 -0.019 0.000 1.883 49 A HA -0.271 4.049 4.320 0.000 0.000 0.217 49 A C 1.931 179.509 177.584 -0.010 0.000 1.186 49 A CA 2.351 54.381 52.037 -0.012 0.000 0.624 49 A CB -0.671 18.323 19.000 -0.009 0.000 0.822 49 A HN 0.366 nan 8.150 nan 0.000 0.444 50 D N -0.748 119.645 120.400 -0.011 0.000 2.224 50 D HA -0.052 4.588 4.640 0.000 0.000 0.205 50 D C 1.864 178.159 176.300 -0.009 0.000 0.965 50 D CA 0.929 54.925 54.000 -0.007 0.000 0.852 50 D CB -0.298 40.501 40.800 -0.002 0.000 0.947 50 D HN 0.478 nan 8.370 nan 0.000 0.494 51 M N -0.737 118.854 119.600 -0.015 0.000 2.492 51 M HA 0.054 4.534 4.480 0.000 0.000 0.262 51 M C 1.263 177.556 176.300 -0.013 0.000 1.090 51 M CA 0.824 56.115 55.300 -0.016 0.000 1.110 51 M CB 0.209 32.792 32.600 -0.028 0.000 1.407 51 M HN 0.119 nan 8.290 nan 0.000 0.470 52 G N 2.416 111.209 108.800 -0.010 0.000 2.166 52 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 52 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 52 G C 0.205 175.101 174.900 -0.006 0.000 0.986 52 G CA 0.696 45.792 45.100 -0.007 0.000 0.683 52 G HN 0.629 nan 8.290 nan 0.000 0.527 53 I N -1.662 118.903 120.570 -0.009 0.000 2.947 53 I HA 0.856 5.026 4.170 0.000 0.000 0.314 53 I C 0.707 176.823 176.117 -0.003 0.000 1.028 53 I CA -0.530 60.766 61.300 -0.006 0.000 1.077 53 I CB 1.852 39.846 38.000 -0.011 0.000 1.274 53 I HN 0.295 nan 8.210 nan 0.000 0.485 54 S N 2.211 117.913 115.700 0.004 0.000 2.614 54 S HA 0.228 4.698 4.470 0.000 0.000 0.265 54 S C 1.002 175.608 174.600 0.010 0.000 1.303 54 S CA -0.611 57.595 58.200 0.010 0.000 1.000 54 S CB 1.606 64.817 63.200 0.019 0.000 0.935 54 S HN 0.561 nan 8.310 nan 0.000 0.551 55 V N 1.783 121.707 119.914 0.017 0.000 2.332 55 V HA -0.173 3.947 4.120 0.000 0.000 0.248 55 V C 2.878 178.991 176.094 0.032 0.000 1.055 55 V CA 2.369 64.681 62.300 0.019 0.000 1.038 55 V CB -1.157 30.683 31.823 0.028 0.000 0.651 55 V HN 0.982 nan 8.190 nan 0.000 0.450 56 R N 0.471 120.998 120.500 0.046 0.000 2.120 56 R HA -0.135 4.205 4.340 0.000 0.000 0.234 56 R C 2.137 178.468 176.300 0.051 0.000 1.123 56 R CA 1.522 57.660 56.100 0.063 0.000 0.975 56 R CB -0.406 29.940 30.300 0.076 0.000 0.866 56 R HN 0.487 nan 8.270 nan 0.000 0.446 57 A N 0.586 123.423 122.820 0.030 0.000 2.121 57 A HA -0.090 4.230 4.320 0.000 0.000 0.218 57 A C 1.845 179.428 177.584 -0.001 0.000 1.154 57 A CA 0.750 52.796 52.037 0.014 0.000 0.679 57 A CB -0.254 18.750 19.000 0.007 0.000 0.795 57 A HN 0.381 nan 8.150 nan 0.000 0.458 58 L N -0.627 120.594 121.223 -0.003 0.000 2.509 58 L HA 0.306 4.646 4.340 0.000 0.000 0.222 58 L C 0.512 177.372 176.870 -0.016 0.000 1.123 58 L CA 0.463 55.289 54.840 -0.025 0.000 0.856 58 L CB -0.379 41.657 42.059 -0.039 0.000 0.985 58 L HN 0.294 nan 8.230 nan 0.000 0.456 59 L N 1.206 122.442 121.223 0.021 0.000 2.410 59 L HA 0.123 4.463 4.340 0.000 0.000 0.273 59 L C 0.616 177.464 176.870 -0.036 0.000 1.144 59 L CA 0.123 54.993 54.840 0.049 0.000 0.863 59 L CB 0.288 42.452 42.059 0.174 0.000 1.140 59 L HN 0.117 nan 8.230 nan 0.000 0.463 60 R N 3.979 124.442 120.500 -0.062 0.000 2.298 60 R HA 0.239 4.579 4.340 0.000 0.000 0.310 60 R C -0.359 175.712 176.300 -0.382 0.000 1.068 60 R CA -0.420 55.589 56.100 -0.153 0.000 0.957 60 R CB 0.655 30.914 30.300 -0.069 0.000 1.003 60 R HN 0.524 nan 8.270 nan 0.000 0.454 61 K N 2.326 122.396 120.400 -0.550 0.000 2.127 61 K HA 0.104 4.424 4.320 0.000 0.000 0.240 61 K C 0.325 176.669 176.600 -0.426 0.000 1.024 61 K CA -0.659 55.069 56.287 -0.933 0.000 0.918 61 K CB 0.431 32.475 32.500 -0.759 0.000 1.108 61 K HN 0.657 nan 8.250 nan 0.000 0.485 62 N N -0.739 117.785 118.700 -0.293 0.000 2.747 62 N HA -0.166 4.574 4.740 0.000 0.000 0.249 62 N C -1.216 174.254 175.510 -0.066 0.000 1.107 62 N CA 0.843 53.826 53.050 -0.112 0.000 0.707 62 N CB -1.081 37.349 38.487 -0.094 0.000 1.054 62 N HN 0.417 nan 8.380 nan 0.000 0.555 63 V N -3.909 115.978 119.914 -0.045 0.000 2.864 63 V HA 0.529 4.649 4.120 0.000 0.000 0.314 63 V C 1.474 177.579 176.094 0.019 0.000 1.073 63 V CA -0.232 62.064 62.300 -0.006 0.000 0.956 63 V CB 2.013 33.836 31.823 -0.000 0.000 1.023 63 V HN 0.209 nan 8.190 nan 0.000 0.435 64 E N 2.451 122.652 120.200 0.001 0.000 2.070 64 E HA -0.122 4.228 4.350 0.000 0.000 0.197 64 E C -0.719 175.847 176.600 -0.057 0.000 1.004 64 E CA 2.352 58.742 56.400 -0.017 0.000 0.805 64 E CB -0.621 29.070 29.700 -0.016 0.000 0.744 64 E HN 0.820 nan 8.360 nan 0.000 0.451 65 P HA -0.159 nan 4.420 nan 0.000 0.219 65 P C 1.034 178.197 177.300 -0.230 0.000 1.150 65 P CA 1.083 64.032 63.100 -0.252 0.000 0.814 65 P CB -0.251 31.225 31.700 -0.373 0.000 0.787 66 Y N 1.966 122.134 120.300 -0.220 0.000 2.181 66 Y HA -0.193 4.357 4.550 0.000 0.000 0.288 66 Y C 2.344 178.133 175.900 -0.185 0.000 1.146 66 Y CA 1.736 59.708 58.100 -0.213 0.000 1.164 66 Y CB -0.359 38.019 38.460 -0.136 0.000 0.982 66 Y HN -0.122 nan 8.280 nan 0.000 0.515 67 E N -0.016 120.208 120.200 0.040 0.000 2.028 67 E HA -0.213 4.138 4.350 0.000 0.000 0.190 67 E C 2.092 178.635 176.600 -0.094 0.000 0.984 67 E CA 1.539 57.939 56.400 -0.001 0.000 0.800 67 E CB -0.456 29.260 29.700 0.026 0.000 0.758 67 E HN 0.662 nan 8.360 nan 0.000 0.448 68 Q N 0.170 119.899 119.800 -0.119 0.000 2.187 68 Q HA 0.048 4.388 4.340 0.000 0.000 0.199 68 Q C 2.225 178.121 176.000 -0.172 0.000 0.957 68 Q CA 0.518 56.249 55.803 -0.121 0.000 0.857 68 Q CB 0.096 28.769 28.738 -0.109 0.000 0.929 68 Q HN 0.202 nan 8.270 nan 0.000 0.453 69 L N -0.601 120.444 121.223 -0.297 0.000 2.599 69 L HA 0.134 4.474 4.340 0.000 0.000 0.230 69 L C 0.983 177.667 176.870 -0.309 0.000 1.141 69 L CA 0.342 54.949 54.840 -0.389 0.000 0.877 69 L CB -0.022 41.567 42.059 -0.783 0.000 1.009 69 L HN 0.357 nan 8.230 nan 0.000 0.447 70 G N 0.250 108.890 108.800 -0.266 0.000 2.198 70 G HA2 -0.276 3.684 3.960 0.000 0.000 0.257 70 G HA3 -0.276 3.684 3.960 0.000 0.000 0.257 70 G C 0.698 175.477 174.900 -0.202 0.000 1.042 70 G CA 0.177 45.188 45.100 -0.148 0.000 0.791 70 G HN 0.331 nan 8.290 nan 0.000 0.502 71 L N -0.620 120.216 121.223 -0.645 0.000 2.465 71 L HA 0.120 4.460 4.340 0.000 0.000 0.224 71 L C 3.002 179.521 176.870 -0.585 0.000 1.145 71 L CA 1.083 55.409 54.840 -0.856 0.000 0.834 71 L CB -0.456 40.916 42.059 -1.146 0.000 0.944 71 L HN 0.448 nan 8.230 nan 0.000 0.451 72 A N -0.064 122.436 122.820 -0.532 0.000 2.019 72 A HA -0.113 4.207 4.320 0.000 0.000 0.219 72 A C 1.008 178.605 177.584 0.022 0.000 1.164 72 A CA 0.727 52.694 52.037 -0.117 0.000 0.644 72 A CB -0.292 18.734 19.000 0.043 0.000 0.805 72 A HN 0.409 nan 8.150 nan 0.000 0.449 73 E N 0.436 120.677 120.200 0.068 0.000 2.354 73 E HA 0.158 4.508 4.350 0.000 0.000 0.269 73 E C -0.943 175.749 176.600 0.154 0.000 1.036 73 E CA -0.379 56.080 56.400 0.098 0.000 0.876 73 E CB 0.621 30.361 29.700 0.067 0.000 1.009 73 E HN 0.179 nan 8.360 nan 0.000 0.416 74 D N 2.754 123.194 120.400 0.067 0.000 2.713 74 D HA -0.007 4.633 4.640 0.000 0.000 0.229 74 D C 0.031 176.302 176.300 -0.048 0.000 1.136 74 D CA 0.084 54.119 54.000 0.059 0.000 1.010 74 D CB -0.203 40.620 40.800 0.038 0.000 1.084 74 D HN 0.411 nan 8.370 nan 0.000 0.495 75 K N 1.186 121.465 120.400 -0.202 0.000 2.619 75 K HA 0.149 4.469 4.320 0.000 0.000 0.201 75 K C -0.897 175.255 176.600 -0.747 0.000 1.090 75 K CA -0.544 55.454 56.287 -0.482 0.000 1.063 75 K CB -0.058 32.129 32.500 -0.522 0.000 0.810 75 K HN -0.021 nan 8.250 nan 0.000 0.506 76 F N 1.648 121.617 119.950 0.032 0.000 2.529 76 F HA 0.267 4.794 4.527 0.000 0.000 0.320 76 F C 0.562 176.386 175.800 0.039 0.000 1.118 76 F CA -0.952 57.083 58.000 0.058 0.000 0.915 76 F CB 1.912 40.976 39.000 0.107 0.000 1.161 76 F HN -0.005 nan 8.300 nan 0.000 0.445 77 T N -2.171 112.487 114.554 0.174 0.000 2.788 77 T HA 0.126 4.476 4.350 0.000 0.000 0.287 77 T C 0.743 175.514 174.700 0.118 0.000 1.007 77 T CA -0.564 61.599 62.100 0.106 0.000 1.005 77 T CB 0.885 69.786 68.868 0.055 0.000 1.012 77 T HN 0.484 nan 8.240 nan 0.000 0.530 78 D N 0.235 120.679 120.400 0.073 0.000 2.123 78 D HA -0.106 4.534 4.640 0.000 0.000 0.196 78 D C 1.781 178.105 176.300 0.041 0.000 0.992 78 D CA 1.253 55.288 54.000 0.058 0.000 0.833 78 D CB -0.242 40.579 40.800 0.036 0.000 0.954 78 D HN 0.611 nan 8.370 nan 0.000 0.455 79 D N 0.230 120.643 120.400 0.023 0.000 2.178 79 D HA -0.095 4.545 4.640 0.000 0.000 0.202 79 D C 2.047 178.327 176.300 -0.032 0.000 0.974 79 D CA 0.530 54.527 54.000 -0.006 0.000 0.841 79 D CB 0.040 40.833 40.800 -0.013 0.000 0.953 79 D HN 0.362 nan 8.370 nan 0.000 0.478 80 Q N 0.349 120.137 119.800 -0.021 0.000 2.061 80 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 80 Q C 2.547 178.494 176.000 -0.089 0.000 0.984 80 Q CA 0.963 56.714 55.803 -0.087 0.000 0.846 80 Q CB -0.082 28.710 28.738 0.089 0.000 0.902 80 Q HN 0.308 nan 8.270 nan 0.000 0.421 81 L N 0.181 121.458 121.223 0.090 0.000 2.056 81 L HA -0.187 4.153 4.340 0.000 0.000 0.207 81 L C 2.370 179.293 176.870 0.089 0.000 1.078 81 L CA 0.637 55.563 54.840 0.143 0.000 0.749 81 L CB -0.451 41.674 42.059 0.111 0.000 0.901 81 L HN 0.309 nan 8.230 nan 0.000 0.433 82 I N 0.146 120.734 120.570 0.031 0.000 2.163 82 I HA -0.317 3.854 4.170 0.000 0.000 0.243 82 I C 2.148 178.265 176.117 -0.001 0.000 1.085 82 I CA 1.716 63.024 61.300 0.012 0.000 1.347 82 I CB -0.816 37.179 38.000 -0.009 0.000 1.044 82 I HN 0.364 nan 8.210 nan 0.000 0.408 83 D N 0.312 120.674 120.400 -0.064 0.000 2.178 83 D HA -0.155 4.485 4.640 0.000 0.000 0.202 83 D C 2.135 178.403 176.300 -0.052 0.000 0.974 83 D CA 1.057 54.995 54.000 -0.104 0.000 0.841 83 D CB -0.154 40.532 40.800 -0.190 0.000 0.953 83 D HN 0.202 nan 8.370 nan 0.000 0.478 84 F N 0.887 120.863 119.950 0.044 0.000 2.134 84 F HA -0.062 4.465 4.527 0.000 0.000 0.299 84 F C 2.565 178.439 175.800 0.124 0.000 1.097 84 F CA 0.720 58.785 58.000 0.108 0.000 1.264 84 F CB -0.662 38.346 39.000 0.013 0.000 1.001 84 F HN -0.092 nan 8.300 nan 0.000 0.479 85 M N -0.675 119.065 119.600 0.233 0.000 2.117 85 M HA -0.226 4.254 4.480 0.000 0.000 0.262 85 M C 2.199 178.565 176.300 0.109 0.000 1.065 85 M CA 1.611 57.001 55.300 0.150 0.000 1.114 85 M CB -0.654 31.993 32.600 0.079 0.000 1.361 85 M HN 0.159 nan 8.290 nan 0.000 0.408 86 L N -0.539 120.724 121.223 0.065 0.000 2.141 86 L HA -0.196 4.144 4.340 0.000 0.000 0.209 86 L C 2.515 179.379 176.870 -0.010 0.000 1.094 86 L CA 0.793 55.648 54.840 0.025 0.000 0.763 86 L CB -0.531 41.528 42.059 -0.000 0.000 0.908 86 L HN 0.319 nan 8.230 nan 0.000 0.437 87 Q N -1.032 118.744 119.800 -0.040 0.000 2.354 87 Q HA 0.070 4.410 4.340 0.000 0.000 0.203 87 Q C 0.203 175.909 176.000 -0.490 0.000 0.933 87 Q CA 0.858 56.508 55.803 -0.255 0.000 0.901 87 Q CB 0.360 28.923 28.738 -0.292 0.000 1.007 87 Q HN 0.565 nan 8.270 nan 0.000 0.495 88 H N -0.735 118.392 119.070 0.095 0.000 2.488 88 H HA 0.224 4.780 4.556 0.000 0.000 0.237 88 H C -1.949 173.432 175.328 0.088 0.000 1.395 88 H CA -1.683 54.411 56.048 0.078 0.000 1.491 88 H CB 1.292 31.094 29.762 0.067 0.000 1.567 88 H HN -0.041 nan 8.280 nan 0.000 0.508 89 P HA -0.121 nan 4.420 nan 0.000 0.223 89 P C 1.652 179.111 177.300 0.265 0.000 1.144 89 P CA 0.459 63.679 63.100 0.200 0.000 0.783 89 P CB 0.316 32.126 31.700 0.183 0.000 0.771 90 I N -0.966 119.717 120.570 0.188 0.000 2.700 90 I HA -0.162 4.008 4.170 0.000 0.000 0.261 90 I C 1.712 177.924 176.117 0.158 0.000 1.219 90 I CA 1.176 62.581 61.300 0.175 0.000 1.463 90 I CB -0.708 37.348 38.000 0.094 0.000 1.092 90 I HN -0.134 nan 8.210 nan 0.000 0.452 91 L N -0.050 121.261 121.223 0.147 0.000 2.376 91 L HA -0.021 4.319 4.340 0.000 0.000 0.219 91 L C 0.827 177.740 176.870 0.071 0.000 1.133 91 L CA 0.287 55.192 54.840 0.108 0.000 0.816 91 L CB -0.406 41.725 42.059 0.121 0.000 0.933 91 L HN 0.049 nan 8.230 nan 0.000 0.449 92 I N 0.863 121.477 120.570 0.072 0.000 2.421 92 I HA -0.008 4.162 4.170 0.000 0.000 0.291 92 I C 0.541 176.584 176.117 -0.123 0.000 1.089 92 I CA -0.204 61.061 61.300 -0.059 0.000 1.354 92 I CB 0.109 38.018 38.000 -0.153 0.000 1.413 92 I HN 0.122 nan 8.210 nan 0.000 0.513 93 N N 6.872 125.508 118.700 -0.107 0.000 2.371 93 N HA 0.247 4.987 4.740 0.000 0.000 0.243 93 N C -0.400 175.007 175.510 -0.171 0.000 1.287 93 N CA -0.027 52.966 53.050 -0.096 0.000 0.911 93 N CB 0.680 39.127 38.487 -0.067 0.000 1.142 93 N HN 0.528 nan 8.380 nan 0.000 0.451 94 R N 0.531 120.976 120.500 -0.092 0.000 2.740 94 R HA 0.594 4.934 4.340 0.000 0.000 0.273 94 R C -3.243 173.060 176.300 0.005 0.000 0.998 94 R CA -1.674 54.379 56.100 -0.078 0.000 0.900 94 R CB 0.920 31.236 30.300 0.027 0.000 1.223 94 R HN 0.338 nan 8.270 nan 0.000 0.466 95 P HA 0.450 nan 4.420 nan 0.000 0.287 95 P C -0.384 176.925 177.300 0.016 0.000 1.270 95 P CA -0.698 62.433 63.100 0.052 0.000 0.844 95 P CB 1.313 33.094 31.700 0.134 0.000 1.068 96 I N 1.641 122.225 120.570 0.024 0.000 2.353 96 I HA 0.295 4.465 4.170 0.000 0.000 0.293 96 I C 0.012 176.228 176.117 0.164 0.000 0.992 96 I CA -0.780 60.547 61.300 0.045 0.000 1.268 96 I CB 1.425 39.387 38.000 -0.064 0.000 1.387 96 I HN -0.006 nan 8.210 nan 0.000 0.478 97 V N 7.071 127.045 119.914 0.100 0.000 2.540 97 V HA 0.438 4.558 4.120 0.000 0.000 0.302 97 V C -0.250 175.887 176.094 0.072 0.000 1.035 97 V CA -0.699 61.651 62.300 0.083 0.000 0.873 97 V CB 2.196 34.037 31.823 0.030 0.000 0.992 97 V HN 0.381 nan 8.190 nan 0.000 0.428 98 V N 3.955 123.913 119.914 0.074 0.000 2.448 98 V HA 0.756 4.876 4.120 0.000 0.000 0.295 98 V C 0.241 176.348 176.094 0.022 0.000 1.025 98 V CA -0.236 62.098 62.300 0.056 0.000 0.859 98 V CB 1.845 33.720 31.823 0.086 0.000 0.988 98 V HN 1.071 nan 8.190 nan 0.000 0.431 99 T N 2.104 116.665 114.554 0.012 0.000 2.864 99 T HA 0.554 4.904 4.350 0.000 0.000 0.289 99 T C -2.317 172.384 174.700 0.002 0.000 1.082 99 T CA -2.023 60.078 62.100 0.001 0.000 1.009 99 T CB 2.214 71.078 68.868 -0.007 0.000 1.234 99 T HN 0.306 nan 8.240 nan 0.000 0.526 100 P HA 0.104 nan 4.420 nan 0.000 0.220 100 P C 1.526 178.826 177.300 -0.000 0.000 1.148 100 P CA 0.729 63.829 63.100 -0.000 0.000 0.803 100 P CB -0.065 31.634 31.700 -0.003 0.000 0.782 101 L N -2.615 118.607 121.223 -0.002 0.000 2.291 101 L HA 0.129 4.469 4.340 0.000 0.000 0.214 101 L C 1.314 178.184 176.870 -0.001 0.000 1.120 101 L CA 0.782 55.620 54.840 -0.003 0.000 0.799 101 L CB -0.693 41.363 42.059 -0.006 0.000 0.925 101 L HN 0.131 nan 8.230 nan 0.000 0.446 102 G N -1.445 107.356 108.800 0.002 0.000 2.343 102 G HA2 0.201 4.161 3.960 0.000 0.000 0.289 102 G HA3 0.201 4.161 3.960 0.000 0.000 0.289 102 G C -1.321 173.584 174.900 0.008 0.000 1.295 102 G CA -0.669 44.433 45.100 0.003 0.000 0.869 102 G HN -0.219 nan 8.290 nan 0.000 0.522 103 T N 0.926 115.485 114.554 0.008 0.000 2.861 103 T HA 0.833 5.183 4.350 0.000 0.000 0.287 103 T C -0.595 174.106 174.700 0.002 0.000 1.003 103 T CA -0.717 61.391 62.100 0.013 0.000 0.977 103 T CB 1.795 70.671 68.868 0.014 0.000 0.996 103 T HN 0.588 nan 8.240 nan 0.000 0.448 104 R N 1.530 122.032 120.500 0.003 0.000 2.668 104 R HA 0.410 4.750 4.340 0.000 0.000 0.272 104 R C -1.460 174.834 176.300 -0.009 0.000 1.019 104 R CA -1.025 55.071 56.100 -0.006 0.000 0.894 104 R CB 2.055 32.350 30.300 -0.007 0.000 1.228 104 R HN 0.516 nan 8.270 nan 0.000 0.460 105 L N 2.191 123.401 121.223 -0.021 0.000 2.325 105 L HA 0.242 4.582 4.340 0.000 0.000 0.284 105 L C -0.412 176.449 176.870 -0.015 0.000 1.089 105 L CA -0.129 54.695 54.840 -0.027 0.000 0.836 105 L CB 0.234 42.270 42.059 -0.039 0.000 1.184 105 L HN 0.623 nan 8.230 nan 0.000 0.444 106 C N 6.244 125.540 119.300 -0.007 0.000 2.700 106 C HA 0.402 4.862 4.460 0.000 0.000 0.529 106 C C 0.543 175.534 174.990 0.001 0.000 1.093 106 C CA -0.609 58.407 59.018 -0.003 0.000 1.320 106 C CB -1.909 25.831 27.740 -0.001 0.000 1.478 106 C HN 0.661 nan 8.230 nan 0.000 0.598 107 R N 2.495 122.993 120.500 -0.004 0.000 2.422 107 R HA 0.396 4.736 4.340 0.000 0.000 0.307 107 R C -2.472 173.827 176.300 -0.002 0.000 1.004 107 R CA -0.872 55.228 56.100 -0.001 0.000 0.882 107 R CB 1.680 31.976 30.300 -0.007 0.000 1.164 107 R HN 0.400 nan 8.270 nan 0.000 0.489 108 P HA 0.051 nan 4.420 nan 0.000 0.274 108 P C 0.635 177.940 177.300 0.008 0.000 1.256 108 P CA -0.417 62.690 63.100 0.011 0.000 0.795 108 P CB 0.879 32.588 31.700 0.015 0.000 1.038 109 S N 0.020 115.729 115.700 0.016 0.000 2.400 109 S HA -0.212 4.258 4.470 0.000 0.000 0.232 109 S C 1.416 176.000 174.600 -0.026 0.000 1.025 109 S CA 1.265 59.468 58.200 0.004 0.000 0.993 109 S CB -0.938 62.278 63.200 0.026 0.000 0.808 109 S HN 0.703 nan 8.310 nan 0.000 0.478 110 E N 1.647 121.836 120.200 -0.018 0.000 2.478 110 E HA -0.016 4.334 4.350 0.000 0.000 0.198 110 E C 1.764 178.344 176.600 -0.033 0.000 1.046 110 E CA 0.632 57.010 56.400 -0.037 0.000 0.870 110 E CB -0.752 28.943 29.700 -0.008 0.000 0.818 110 E HN 0.481 nan 8.360 nan 0.000 0.527 111 V N 1.502 121.403 119.914 -0.022 0.000 2.453 111 V HA -0.240 3.880 4.120 0.000 0.000 0.252 111 V C 2.477 178.554 176.094 -0.029 0.000 1.068 111 V CA 1.577 63.865 62.300 -0.020 0.000 1.070 111 V CB -0.554 31.261 31.823 -0.013 0.000 0.664 111 V HN 0.241 nan 8.190 nan 0.000 0.461 112 V N -0.176 119.714 119.914 -0.041 0.000 2.720 112 V HA -0.214 3.906 4.120 0.000 0.000 0.256 112 V C 2.090 178.151 176.094 -0.055 0.000 1.082 112 V CA 1.782 64.052 62.300 -0.049 0.000 1.101 112 V CB -0.265 31.518 31.823 -0.066 0.000 0.693 112 V HN 0.556 nan 8.190 nan 0.000 0.479 113 L N -0.285 120.901 121.223 -0.061 0.000 2.265 113 L HA -0.147 4.193 4.340 0.000 0.000 0.215 113 L C 2.147 178.996 176.870 -0.035 0.000 1.117 113 L CA 1.417 56.224 54.840 -0.055 0.000 0.782 113 L CB -0.695 41.333 42.059 -0.051 0.000 0.914 113 L HN 0.344 nan 8.230 nan 0.000 0.441 114 D N 0.493 120.876 120.400 -0.028 0.000 2.178 114 D HA -0.117 4.523 4.640 0.000 0.000 0.202 114 D C 1.953 178.242 176.300 -0.018 0.000 0.974 114 D CA 1.332 55.321 54.000 -0.019 0.000 0.841 114 D CB 0.085 40.877 40.800 -0.014 0.000 0.953 114 D HN 0.557 nan 8.370 nan 0.000 0.478 115 I N -2.653 117.905 120.570 -0.021 0.000 4.018 115 I HA 0.189 4.359 4.170 0.000 0.000 0.337 115 I C 0.104 176.209 176.117 -0.020 0.000 1.327 115 I CA -0.252 61.038 61.300 -0.017 0.000 1.100 115 I CB 0.069 38.062 38.000 -0.012 0.000 1.025 115 I HN -0.256 nan 8.210 nan 0.000 0.396 116 L N 2.075 123.280 121.223 -0.029 0.000 2.410 116 L HA 0.184 4.524 4.340 0.000 0.000 0.273 116 L C 1.217 178.072 176.870 -0.024 0.000 1.144 116 L CA 0.255 55.075 54.840 -0.032 0.000 0.863 116 L CB 1.083 43.114 42.059 -0.047 0.000 1.140 116 L HN 0.268 nan 8.230 nan 0.000 0.463 117 Q N 1.038 120.826 119.800 -0.020 0.000 2.123 117 Q HA -0.033 4.307 4.340 0.000 0.000 0.199 117 Q C -0.341 175.650 176.000 -0.015 0.000 0.966 117 Q CA 0.805 56.599 55.803 -0.015 0.000 0.845 117 Q CB 0.323 29.053 28.738 -0.012 0.000 0.907 117 Q HN 0.629 nan 8.270 nan 0.000 0.439 118 D N -0.093 120.297 120.400 -0.017 0.000 2.185 118 D HA 0.394 5.034 4.640 0.000 0.000 0.247 118 D C -0.738 175.552 176.300 -0.017 0.000 1.027 118 D CA -0.244 53.747 54.000 -0.014 0.000 0.861 118 D CB 1.399 42.191 40.800 -0.013 0.000 1.202 118 D HN 0.094 nan 8.370 nan 0.000 0.453 119 A N 2.051 124.864 122.820 -0.012 0.000 2.425 119 A HA 0.074 4.394 4.320 0.000 0.000 0.242 119 A C 0.591 178.169 177.584 -0.010 0.000 1.077 119 A CA -0.368 51.662 52.037 -0.011 0.000 0.781 119 A CB 0.206 19.204 19.000 -0.004 0.000 1.020 119 A HN 0.388 nan 8.150 nan 0.000 0.494 120 Q N 0.648 120.442 119.800 -0.011 0.000 2.304 120 Q HA -0.015 4.325 4.340 0.000 0.000 0.301 120 Q C 0.524 176.535 176.000 0.019 0.000 1.063 120 Q CA 0.623 56.427 55.803 0.001 0.000 0.947 120 Q CB 0.459 29.205 28.738 0.014 0.000 1.201 120 Q HN 0.735 nan 8.270 nan 0.000 0.389 121 K N 0.468 120.884 120.400 0.027 0.000 2.432 121 K HA 0.100 4.420 4.320 0.000 0.000 0.196 121 K C 0.797 177.418 176.600 0.035 0.000 1.038 121 K CA 0.633 56.935 56.287 0.026 0.000 0.986 121 K CB 0.444 32.958 32.500 0.024 0.000 0.782 121 K HN 0.728 nan 8.250 nan 0.000 0.485 122 G N -0.219 108.612 108.800 0.052 0.000 2.488 122 G HA2 0.490 4.450 3.960 0.000 0.000 0.301 122 G HA3 0.490 4.450 3.960 0.000 0.000 0.301 122 G C -1.615 173.333 174.900 0.079 0.000 1.339 122 G CA -0.578 44.553 45.100 0.052 0.000 0.803 122 G HN 0.069 nan 8.290 nan 0.000 0.482 123 A N -0.797 122.061 122.820 0.063 0.000 2.520 123 A HA 0.536 4.856 4.320 0.000 0.000 0.235 123 A C -0.861 176.799 177.584 0.126 0.000 1.065 123 A CA 0.441 52.523 52.037 0.075 0.000 0.764 123 A CB 0.067 19.086 19.000 0.030 0.000 1.002 123 A HN 1.449 nan 8.150 nan 0.000 0.502 124 F N 0.876 120.826 119.950 0.001 0.000 2.539 124 F HA 0.523 5.050 4.527 0.000 0.000 0.318 124 F C -0.131 175.670 175.800 0.003 0.000 1.135 124 F CA 0.013 58.014 58.000 0.002 0.000 0.915 124 F CB 2.244 41.245 39.000 0.002 0.000 1.176 124 F HN 0.495 nan 8.300 nan 0.000 0.440 125 T N 5.723 119.912 114.554 -0.609 0.000 2.812 125 T HA 0.344 4.695 4.350 0.000 0.000 0.282 125 T C -0.402 173.971 174.700 -0.546 0.000 0.990 125 T CA -0.893 60.986 62.100 -0.369 0.000 0.960 125 T CB 1.435 70.166 68.868 -0.228 0.000 0.948 125 T HN 0.460 nan 8.240 nan 0.000 0.438 126 K N 1.776 122.088 120.400 -0.147 0.000 2.234 126 K HA 0.097 4.417 4.320 0.000 0.000 0.251 126 K C 1.357 177.910 176.600 -0.078 0.000 1.011 126 K CA -0.240 56.038 56.287 -0.015 0.000 0.889 126 K CB 0.697 33.258 32.500 0.102 0.000 1.011 126 K HN 0.650 nan 8.250 nan 0.000 0.505 127 E N 1.215 121.406 120.200 -0.015 0.000 2.097 127 E HA -0.248 4.102 4.350 0.000 0.000 0.196 127 E C 1.161 177.749 176.600 -0.021 0.000 1.000 127 E CA 1.829 58.217 56.400 -0.020 0.000 0.804 127 E CB -0.062 29.648 29.700 0.016 0.000 0.740 127 E HN 0.604 nan 8.360 nan 0.000 0.454 128 D N -1.064 119.333 120.400 -0.005 0.000 2.349 128 D HA -0.007 4.633 4.640 0.000 0.000 0.224 128 D C 1.212 177.504 176.300 -0.014 0.000 1.029 128 D CA 0.860 54.857 54.000 -0.005 0.000 0.879 128 D CB 0.371 41.175 40.800 0.007 0.000 0.906 128 D HN 0.277 nan 8.370 nan 0.000 0.528 129 G N 0.361 109.143 108.800 -0.029 0.000 2.176 129 G HA2 -0.290 3.670 3.960 0.000 0.000 0.232 129 G HA3 -0.290 3.670 3.960 0.000 0.000 0.232 129 G C -0.009 174.877 174.900 -0.023 0.000 0.986 129 G CA 0.051 45.131 45.100 -0.034 0.000 0.643 129 G HN 0.549 nan 8.290 nan 0.000 0.522 130 E N 1.477 121.674 120.200 -0.006 0.000 2.328 130 E HA 0.290 4.640 4.350 0.000 0.000 0.265 130 E C 0.297 176.908 176.600 0.018 0.000 1.057 130 E CA -0.212 56.195 56.400 0.013 0.000 0.916 130 E CB 0.187 29.906 29.700 0.031 0.000 0.993 130 E HN 0.313 nan 8.360 nan 0.000 0.446 131 K N 3.342 123.752 120.400 0.016 0.000 2.339 131 K HA 0.083 4.403 4.320 0.000 0.000 0.286 131 K C 0.443 177.083 176.600 0.067 0.000 1.050 131 K CA -0.429 55.874 56.287 0.026 0.000 0.956 131 K CB 1.443 33.952 32.500 0.014 0.000 0.990 131 K HN 0.385 nan 8.250 nan 0.000 0.475 132 V N 2.701 122.689 119.914 0.122 0.000 2.627 132 V HA -0.007 4.113 4.120 0.000 0.000 0.239 132 V C 0.310 176.468 176.094 0.107 0.000 1.077 132 V CA 0.316 62.701 62.300 0.141 0.000 1.103 132 V CB 0.905 32.878 31.823 0.251 0.000 0.802 132 V HN 0.647 nan 8.190 nan 0.000 0.482 133 V N -0.288 119.705 119.914 0.132 0.000 2.789 133 V HA 0.726 4.846 4.120 0.000 0.000 0.311 133 V C -1.065 175.075 176.094 0.077 0.000 1.073 133 V CA -0.956 61.397 62.300 0.088 0.000 0.921 133 V CB 1.855 33.725 31.823 0.078 0.000 1.009 133 V HN 0.460 nan 8.190 nan 0.000 0.426 134 D N 1.957 122.386 120.400 0.049 0.000 2.478 134 D HA 0.282 4.922 4.640 0.000 0.000 0.269 134 D C 0.832 177.153 176.300 0.035 0.000 1.232 134 D CA -0.367 53.655 54.000 0.036 0.000 1.059 134 D CB 0.677 41.491 40.800 0.024 0.000 1.104 134 D HN 0.447 nan 8.370 nan 0.000 0.566 135 E N -0.483 119.732 120.200 0.025 0.000 2.153 135 E HA -0.088 4.262 4.350 0.000 0.000 0.194 135 E C 1.826 178.438 176.600 0.021 0.000 0.988 135 E CA 1.263 57.677 56.400 0.023 0.000 0.811 135 E CB -0.618 29.091 29.700 0.015 0.000 0.746 135 E HN 0.594 nan 8.360 nan 0.000 0.466 136 A N -0.614 122.217 122.820 0.018 0.000 2.168 136 A HA 0.165 4.485 4.320 0.000 0.000 0.215 136 A C 1.725 179.319 177.584 0.016 0.000 1.152 136 A CA 1.415 53.461 52.037 0.015 0.000 0.716 136 A CB -0.218 18.789 19.000 0.012 0.000 0.794 136 A HN 0.306 nan 8.150 nan 0.000 0.465 137 G N -1.107 107.706 108.800 0.022 0.000 2.176 137 G HA2 -0.246 3.714 3.960 0.000 0.000 0.232 137 G HA3 -0.246 3.714 3.960 0.000 0.000 0.232 137 G C 0.228 175.140 174.900 0.020 0.000 0.986 137 G CA 0.362 45.475 45.100 0.022 0.000 0.643 137 G HN 0.669 nan 8.290 nan 0.000 0.522 138 K N 0.932 121.343 120.400 0.019 0.000 2.322 138 K HA 0.352 4.672 4.320 0.000 0.000 0.283 138 K C 0.643 177.257 176.600 0.023 0.000 1.042 138 K CA -0.732 55.565 56.287 0.017 0.000 0.958 138 K CB 0.325 32.834 32.500 0.015 0.000 0.984 138 K HN 0.119 nan 8.250 nan 0.000 0.473 139 R N 4.678 125.190 120.500 0.019 0.000 2.442 139 R HA 0.133 4.473 4.340 0.000 0.000 0.291 139 R C -0.071 176.243 176.300 0.023 0.000 1.069 139 R CA 0.064 56.177 56.100 0.023 0.000 1.022 139 R CB 0.151 30.460 30.300 0.015 0.000 0.976 139 R HN 0.595 nan 8.270 nan 0.000 0.443 140 L N 0.000 121.240 121.223 0.029 0.000 2.949 140 L HA 0.000 4.340 4.340 0.000 0.000 0.249 140 L CA 0.000 54.854 54.840 0.024 0.000 0.813 140 L CB 0.000 42.075 42.059 0.027 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502