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 2j2z_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSLDRTRAV FDGSEKSMTL DISNDNKQLP YLAQAWIENE NQEKIITGPV DATA SEQUENCE IATPPVQRLE PGAKSMVRLS TTPDISKLPQ DRESLFYFNL REIPPRSEKA DATA SEQUENCE NVLQIALQTK IKLFYRPAAI KTRPNEVWQD QLILNKVSGG YRIENPTPYY DATA SEQUENCE VTVIGLGGSE KQAEEGEFET VMLSPRSEQT VKSANYNTPY LSYINDYGGR DATA SEQUENCE PVLSFIcNGS RcSVKKE 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 0.000 177.410 177.584 -0.289 0.000 1.274 1 A CA 0.000 51.749 52.037 -0.480 0.000 0.836 1 A CB 0.000 18.215 19.000 -1.308 0.000 0.831 2 V N 3.253 123.044 119.914 -0.205 0.000 2.488 2 V HA 0.553 4.694 4.120 0.036 0.000 0.277 2 V C 0.463 176.535 176.094 -0.037 0.000 1.046 2 V CA 0.512 62.768 62.300 -0.073 0.000 0.986 2 V CB 0.898 32.724 31.823 0.005 0.000 0.989 2 V HN 0.832 nan 8.190 nan 0.000 0.475 3 S N 5.317 121.006 115.700 -0.018 0.000 2.599 3 S HA 0.851 5.343 4.470 0.036 0.000 0.294 3 S C -1.026 173.590 174.600 0.026 0.000 1.094 3 S CA -0.844 57.356 58.200 -0.000 0.000 0.931 3 S CB 2.118 65.311 63.200 -0.011 0.000 1.093 3 S HN 0.511 nan 8.310 nan 0.000 0.488 4 L N 1.413 122.659 121.223 0.039 0.000 2.334 4 L HA 0.554 4.916 4.340 0.036 0.000 0.272 4 L C 0.581 177.468 176.870 0.029 0.000 1.020 4 L CA -0.342 54.531 54.840 0.055 0.000 0.812 4 L CB 1.447 43.567 42.059 0.103 0.000 1.264 4 L HN 0.924 nan 8.230 nan 0.000 0.439 5 D N 1.805 122.214 120.400 0.014 0.000 2.363 5 D HA -0.017 4.645 4.640 0.036 0.000 0.226 5 D C 0.067 176.374 176.300 0.012 0.000 1.020 5 D CA 0.322 54.325 54.000 0.007 0.000 0.892 5 D CB 0.044 40.841 40.800 -0.005 0.000 0.900 5 D HN 0.579 nan 8.370 nan 0.000 0.531 6 R N -2.106 118.404 120.500 0.017 0.000 2.716 6 R HA 0.401 4.763 4.340 0.036 0.000 0.271 6 R C -0.010 176.313 176.300 0.038 0.000 1.028 6 R CA -0.511 55.605 56.100 0.027 0.000 0.883 6 R CB -0.005 30.304 30.300 0.016 0.000 1.250 6 R HN -0.117 nan 8.270 nan 0.000 0.465 7 T N -1.951 112.631 114.554 0.047 0.000 3.086 7 T HA 0.211 4.582 4.350 0.036 0.000 0.250 7 T C 0.374 175.106 174.700 0.055 0.000 1.074 7 T CA -0.232 61.901 62.100 0.055 0.000 0.988 7 T CB -0.189 68.715 68.868 0.060 0.000 0.988 7 T HN 0.687 nan 8.240 nan 0.000 0.530 8 R N -0.273 120.255 120.500 0.046 0.000 2.664 8 R HA 0.740 5.102 4.340 0.036 0.000 0.266 8 R C -2.242 174.069 176.300 0.018 0.000 1.046 8 R CA -0.927 55.189 56.100 0.026 0.000 0.885 8 R CB 0.966 31.342 30.300 0.126 0.000 1.254 8 R HN 0.099 nan 8.270 nan 0.000 0.465 9 A N 1.564 124.371 122.820 -0.022 0.000 2.393 9 A HA 0.645 4.987 4.320 0.036 0.000 0.306 9 A C -1.113 176.529 177.584 0.098 0.000 1.050 9 A CA -0.775 51.265 52.037 0.005 0.000 0.724 9 A CB 2.208 21.170 19.000 -0.063 0.000 1.248 9 A HN 0.369 nan 8.150 nan 0.000 0.424 10 V N 2.464 122.454 119.914 0.126 0.000 2.357 10 V HA 0.334 4.476 4.120 0.036 0.000 0.284 10 V C -0.812 175.365 176.094 0.140 0.000 1.018 10 V CA -0.213 62.203 62.300 0.193 0.000 0.841 10 V CB 0.990 32.897 31.823 0.139 0.000 0.991 10 V HN 0.778 nan 8.190 nan 0.000 0.437 11 F N 4.453 124.440 119.950 0.062 0.000 2.390 11 F HA 0.382 4.927 4.527 0.030 0.000 0.361 11 F C 0.598 176.375 175.800 -0.038 0.000 1.124 11 F CA -0.551 57.470 58.000 0.035 0.000 1.149 11 F CB 0.743 39.812 39.000 0.115 0.000 1.160 11 F HN 0.572 nan 8.300 nan 0.000 0.501 12 D N 4.756 125.045 120.400 -0.184 0.000 2.342 12 D HA 0.083 4.745 4.640 0.036 0.000 0.260 12 D C 1.360 177.667 176.300 0.011 0.000 1.278 12 D CA 0.241 54.178 54.000 -0.105 0.000 0.910 12 D CB 1.408 42.120 40.800 -0.146 0.000 1.079 12 D HN 0.779 nan 8.370 nan 0.000 0.496 13 G N 2.523 111.326 108.800 0.005 0.000 2.586 13 G HA2 -0.218 3.764 3.960 0.036 0.000 0.215 13 G HA3 -0.218 3.764 3.960 0.036 0.000 0.215 13 G C 1.273 176.263 174.900 0.151 0.000 1.128 13 G CA 0.868 46.031 45.100 0.106 0.000 0.774 13 G HN 0.534 nan 8.290 nan 0.000 0.543 14 S N -0.582 115.153 115.700 0.058 0.000 2.593 14 S HA 0.194 4.686 4.470 0.036 0.000 0.217 14 S C 0.416 175.044 174.600 0.046 0.000 0.966 14 S CA -0.114 58.114 58.200 0.048 0.000 0.914 14 S CB 0.301 63.508 63.200 0.012 0.000 0.776 14 S HN 0.268 nan 8.310 nan 0.000 0.523 15 E N 0.097 120.324 120.200 0.044 0.000 2.320 15 E HA 0.553 4.925 4.350 0.036 0.000 0.264 15 E C 0.617 177.290 176.600 0.121 0.000 0.923 15 E CA -0.469 55.936 56.400 0.009 0.000 0.796 15 E CB 1.282 30.909 29.700 -0.121 0.000 1.262 15 E HN 0.143 nan 8.360 nan 0.000 0.428 16 K N 0.155 120.619 120.400 0.107 0.000 2.243 16 K HA 0.077 4.419 4.320 0.036 0.000 0.201 16 K C 1.095 177.879 176.600 0.306 0.000 1.051 16 K CA 1.455 57.861 56.287 0.198 0.000 0.970 16 K CB -0.041 32.526 32.500 0.111 0.000 0.755 16 K HN 0.579 nan 8.250 nan 0.000 0.465 17 S N -1.622 114.153 115.700 0.124 0.000 2.636 17 S HA 0.723 5.215 4.470 0.036 0.000 0.268 17 S C -0.674 173.829 174.600 -0.161 0.000 1.159 17 S CA -0.251 58.019 58.200 0.115 0.000 0.815 17 S CB 0.883 64.152 63.200 0.116 0.000 1.130 17 S HN 0.865 nan 8.310 nan 0.000 0.471 18 M N -0.085 119.447 119.600 -0.114 0.000 2.644 18 M HA 0.773 5.275 4.480 0.036 0.000 0.273 18 M C -1.237 175.012 176.300 -0.084 0.000 1.253 18 M CA -0.638 54.559 55.300 -0.171 0.000 0.852 18 M CB 1.773 34.185 32.600 -0.313 0.000 1.708 18 M HN 0.912 nan 8.290 nan 0.000 0.471 19 T N 0.105 114.604 114.554 -0.092 0.000 2.908 19 T HA 0.791 5.163 4.350 0.036 0.000 0.290 19 T C -0.885 173.749 174.700 -0.110 0.000 1.034 19 T CA -0.832 61.221 62.100 -0.079 0.000 1.010 19 T CB 1.686 70.524 68.868 -0.049 0.000 1.068 19 T HN 0.731 nan 8.240 nan 0.000 0.481 20 L N 2.120 123.263 121.223 -0.134 0.000 2.356 20 L HA 0.486 4.848 4.340 0.036 0.000 0.277 20 L C -0.787 176.034 176.870 -0.082 0.000 0.996 20 L CA -1.130 53.615 54.840 -0.159 0.000 0.822 20 L CB 1.826 43.682 42.059 -0.339 0.000 1.256 20 L HN 0.659 nan 8.230 nan 0.000 0.413 21 D N 3.954 124.323 120.400 -0.050 0.000 2.304 21 D HA 0.503 5.165 4.640 0.036 0.000 0.250 21 D C -0.068 176.233 176.300 0.001 0.000 1.107 21 D CA 0.164 54.154 54.000 -0.018 0.000 0.885 21 D CB 1.692 42.484 40.800 -0.013 0.000 1.192 21 D HN 0.407 nan 8.370 nan 0.000 0.436 22 I N -1.898 118.684 120.570 0.019 0.000 3.108 22 I HA 0.768 4.960 4.170 0.036 0.000 0.312 22 I C -0.570 175.562 176.117 0.025 0.000 1.095 22 I CA -0.873 60.449 61.300 0.036 0.000 1.000 22 I CB 2.413 40.453 38.000 0.066 0.000 1.229 22 I HN 0.215 nan 8.210 nan 0.000 0.454 23 S N 2.042 117.753 115.700 0.019 0.000 2.543 23 S HA 0.363 4.855 4.470 0.036 0.000 0.273 23 S C -1.579 173.016 174.600 -0.008 0.000 1.152 23 S CA -0.721 57.483 58.200 0.007 0.000 0.910 23 S CB 1.493 64.693 63.200 -0.000 0.000 1.105 23 S HN 0.847 nan 8.310 nan 0.000 0.465 24 N N 2.858 121.554 118.700 -0.007 0.000 2.469 24 N HA 0.279 5.041 4.740 0.036 0.000 0.239 24 N C 0.071 175.549 175.510 -0.052 0.000 1.053 24 N CA -0.328 52.700 53.050 -0.037 0.000 0.937 24 N CB 0.768 39.263 38.487 0.014 0.000 1.163 24 N HN 0.604 nan 8.380 nan 0.000 0.509 25 D N 0.740 121.088 120.400 -0.087 0.000 2.363 25 D HA -0.087 4.575 4.640 0.036 0.000 0.226 25 D C -0.103 176.150 176.300 -0.077 0.000 1.020 25 D CA 0.405 54.364 54.000 -0.069 0.000 0.892 25 D CB 0.016 40.777 40.800 -0.065 0.000 0.900 25 D HN 0.486 nan 8.370 nan 0.000 0.531 26 N N 1.210 119.839 118.700 -0.119 0.000 2.411 26 N HA 0.045 4.807 4.740 0.036 0.000 0.259 26 N C 0.573 176.080 175.510 -0.005 0.000 1.103 26 N CA 0.148 53.148 53.050 -0.082 0.000 0.954 26 N CB 1.010 39.401 38.487 -0.160 0.000 1.085 26 N HN -0.044 nan 8.380 nan 0.000 0.485 27 K N 2.863 123.268 120.400 0.009 0.000 2.437 27 K HA 0.089 4.431 4.320 0.036 0.000 0.198 27 K C 1.240 177.862 176.600 0.037 0.000 1.024 27 K CA 0.576 56.876 56.287 0.022 0.000 1.148 27 K CB -0.104 32.403 32.500 0.012 0.000 0.860 27 K HN 0.751 nan 8.250 nan 0.000 0.515 28 Q N -1.084 118.750 119.800 0.056 0.000 2.532 28 Q HA 0.401 4.763 4.340 0.036 0.000 0.247 28 Q C 0.081 176.129 176.000 0.081 0.000 0.872 28 Q CA -0.013 55.827 55.803 0.060 0.000 0.963 28 Q CB 0.693 29.465 28.738 0.057 0.000 1.159 28 Q HN 0.414 nan 8.270 nan 0.000 0.598 29 L N 2.016 123.321 121.223 0.137 0.000 2.319 29 L HA 0.547 4.909 4.340 0.036 0.000 0.267 29 L C -2.459 174.542 176.870 0.218 0.000 1.011 29 L CA -2.414 52.515 54.840 0.149 0.000 0.818 29 L CB 1.988 44.135 42.059 0.148 0.000 1.316 29 L HN -0.103 nan 8.230 nan 0.000 0.432 30 P HA 0.274 nan 4.420 nan 0.000 0.290 30 P C -1.787 175.575 177.300 0.104 0.000 1.276 30 P CA -0.316 62.863 63.100 0.131 0.000 0.808 30 P CB 0.909 32.639 31.700 0.048 0.000 0.966 31 Y N 0.917 121.229 120.300 0.020 0.000 2.499 31 Y HA 0.409 4.979 4.550 0.032 0.000 0.347 31 Y C 0.538 176.454 175.900 0.027 0.000 0.987 31 Y CA -1.125 56.989 58.100 0.023 0.000 1.044 31 Y CB 2.175 40.649 38.460 0.024 0.000 1.245 31 Y HN 0.092 nan 8.280 nan 0.000 0.461 32 L N 2.585 123.891 121.223 0.139 0.000 2.360 32 L HA 0.799 5.160 4.340 0.036 0.000 0.271 32 L C -0.347 176.603 176.870 0.132 0.000 1.057 32 L CA -1.006 53.897 54.840 0.105 0.000 0.803 32 L CB 1.400 43.494 42.059 0.058 0.000 1.207 32 L HN 0.706 nan 8.230 nan 0.000 0.445 33 A N 2.591 125.478 122.820 0.112 0.000 2.375 33 A HA 0.548 4.890 4.320 0.036 0.000 0.291 33 A C -0.799 176.854 177.584 0.115 0.000 1.160 33 A CA -0.627 51.477 52.037 0.112 0.000 0.747 33 A CB 1.062 20.124 19.000 0.103 0.000 1.170 33 A HN 0.717 nan 8.150 nan 0.000 0.458 34 Q N 1.552 121.435 119.800 0.137 0.000 2.245 34 Q HA 0.816 5.178 4.340 0.036 0.000 0.256 34 Q C -0.326 175.783 176.000 0.182 0.000 0.942 34 Q CA -0.773 55.140 55.803 0.183 0.000 0.896 34 Q CB 2.089 30.962 28.738 0.225 0.000 1.272 34 Q HN 0.860 nan 8.270 nan 0.000 0.442 35 A N 2.188 125.123 122.820 0.190 0.000 2.435 35 A HA 0.859 5.201 4.320 0.036 0.000 0.304 35 A C -1.752 175.961 177.584 0.217 0.000 1.064 35 A CA -0.685 51.356 52.037 0.008 0.000 0.727 35 A CB 0.927 19.975 19.000 0.081 0.000 1.284 35 A HN 0.894 nan 8.150 nan 0.000 0.415 36 W N 0.569 121.740 121.300 -0.215 0.000 2.989 36 W HA 0.757 5.430 4.660 0.021 0.000 0.344 36 W C -2.139 174.321 176.519 -0.098 0.000 1.233 36 W CA -0.868 56.419 57.345 -0.097 0.000 1.187 36 W CB 0.458 29.875 29.460 -0.072 0.000 1.443 36 W HN 0.572 nan 8.180 nan 0.000 0.573 37 I N 1.641 122.360 120.570 0.247 0.000 2.797 37 I HA 0.490 4.682 4.170 0.036 0.000 0.307 37 I C -0.326 175.979 176.117 0.312 0.000 1.033 37 I CA -1.133 60.270 61.300 0.171 0.000 1.071 37 I CB 2.086 40.162 38.000 0.128 0.000 1.255 37 I HN 0.528 nan 8.210 nan 0.000 0.445 38 E N 2.374 122.754 120.200 0.300 0.000 2.343 38 E HA 0.274 4.645 4.350 0.036 0.000 0.270 38 E C -1.231 175.595 176.600 0.377 0.000 0.895 38 E CA -0.911 55.682 56.400 0.321 0.000 0.767 38 E CB 1.932 31.794 29.700 0.269 0.000 1.248 38 E HN 0.622 nan 8.360 nan 0.000 0.440 39 N N 0.362 119.224 118.700 0.271 0.000 2.332 39 N HA -0.081 4.681 4.740 0.036 0.000 0.282 39 N C 0.869 176.441 175.510 0.104 0.000 1.288 39 N CA -0.069 53.061 53.050 0.134 0.000 0.949 39 N CB 0.097 38.617 38.487 0.055 0.000 1.108 39 N HN 0.691 nan 8.380 nan 0.000 0.542 40 E N -1.438 118.721 120.200 -0.070 0.000 2.265 40 E HA -0.196 4.175 4.350 0.036 0.000 0.196 40 E C -0.031 176.662 176.600 0.155 0.000 0.996 40 E CA 1.043 57.458 56.400 0.024 0.000 0.832 40 E CB -0.398 29.272 29.700 -0.051 0.000 0.756 40 E HN 0.467 nan 8.360 nan 0.000 0.491 41 N N 0.873 119.629 118.700 0.093 0.000 2.276 41 N HA 0.021 4.783 4.740 0.036 0.000 0.212 41 N C -0.445 175.082 175.510 0.028 0.000 1.127 41 N CA 0.198 53.286 53.050 0.063 0.000 0.834 41 N CB 0.638 39.148 38.487 0.038 0.000 1.014 41 N HN 0.244 nan 8.380 nan 0.000 0.491 42 Q N -0.046 119.777 119.800 0.038 0.000 2.494 42 Q HA -0.190 4.172 4.340 0.036 0.000 0.272 42 Q C -1.044 174.972 176.000 0.025 0.000 1.145 42 Q CA 0.904 56.670 55.803 -0.061 0.000 0.943 42 Q CB -1.531 27.053 28.738 -0.256 0.000 1.338 42 Q HN 0.535 nan 8.270 nan 0.000 0.492 43 E N 0.791 121.034 120.200 0.071 0.000 2.191 43 E HA 0.339 4.711 4.350 0.036 0.000 0.278 43 E C -0.448 176.222 176.600 0.117 0.000 0.972 43 E CA -0.703 55.738 56.400 0.069 0.000 0.804 43 E CB 1.110 30.839 29.700 0.049 0.000 1.110 43 E HN 0.058 nan 8.360 nan 0.000 0.394 44 K N 2.728 123.191 120.400 0.104 0.000 2.382 44 K HA 0.233 4.575 4.320 0.036 0.000 0.275 44 K C 0.225 176.887 176.600 0.105 0.000 1.009 44 K CA 0.178 56.545 56.287 0.133 0.000 0.970 44 K CB 0.262 32.759 32.500 -0.005 0.000 0.934 44 K HN 0.472 nan 8.250 nan 0.000 0.479 45 I N -0.491 120.165 120.570 0.143 0.000 2.689 45 I HA 0.392 4.584 4.170 0.036 0.000 0.299 45 I C -0.086 176.083 176.117 0.087 0.000 1.059 45 I CA -0.822 60.541 61.300 0.106 0.000 1.055 45 I CB 1.649 39.731 38.000 0.136 0.000 1.243 45 I HN 0.591 nan 8.210 nan 0.000 0.425 46 I N 2.650 123.250 120.570 0.050 0.000 4.607 46 I HA 0.075 4.266 4.170 0.036 0.000 0.324 46 I C 1.655 177.787 176.117 0.024 0.000 1.279 46 I CA 1.249 62.572 61.300 0.038 0.000 1.286 46 I CB 0.670 38.678 38.000 0.013 0.000 1.265 46 I HN 0.838 nan 8.210 nan 0.000 0.446 47 T N -1.452 113.112 114.554 0.017 0.000 3.086 47 T HA 0.696 5.068 4.350 0.036 0.000 0.250 47 T C 0.875 175.571 174.700 -0.006 0.000 1.074 47 T CA 0.209 62.313 62.100 0.006 0.000 0.988 47 T CB -0.157 68.713 68.868 0.004 0.000 0.988 47 T HN 0.653 nan 8.240 nan 0.000 0.530 48 G N 2.083 110.877 108.800 -0.009 0.000 2.359 48 G HA2 0.234 4.216 3.960 0.036 0.000 0.303 48 G HA3 0.234 4.216 3.960 0.036 0.000 0.303 48 G C -2.593 172.292 174.900 -0.025 0.000 1.293 48 G CA -0.351 44.722 45.100 -0.045 0.000 0.964 48 G HN -0.060 nan 8.290 nan 0.000 0.531 49 P HA 0.259 nan 4.420 nan 0.000 0.245 49 P C 0.066 177.184 177.300 -0.303 0.000 1.212 49 P CA 0.450 63.454 63.100 -0.160 0.000 0.774 49 P CB 0.382 31.991 31.700 -0.152 0.000 0.999 50 V N 2.458 122.154 119.914 -0.364 0.000 2.588 50 V HA 0.418 4.560 4.120 0.036 0.000 0.304 50 V C 0.343 176.312 176.094 -0.209 0.000 1.042 50 V CA -0.985 61.055 62.300 -0.434 0.000 0.877 50 V CB 2.288 33.633 31.823 -0.797 0.000 0.996 50 V HN -0.007 nan 8.190 nan 0.000 0.425 51 I N 1.488 121.989 120.570 -0.115 0.000 2.740 51 I HA 1.034 5.226 4.170 0.036 0.000 0.303 51 I C -0.279 175.864 176.117 0.044 0.000 1.044 51 I CA -0.913 60.378 61.300 -0.015 0.000 1.064 51 I CB 2.373 40.373 38.000 -0.001 0.000 1.249 51 I HN 0.621 nan 8.210 nan 0.000 0.433 52 A N 3.316 126.197 122.820 0.102 0.000 2.318 52 A HA 0.811 5.152 4.320 0.036 0.000 0.317 52 A C -0.266 177.399 177.584 0.135 0.000 1.159 52 A CA -0.432 51.701 52.037 0.161 0.000 0.799 52 A CB 1.123 20.294 19.000 0.285 0.000 1.194 52 A HN 0.872 nan 8.150 nan 0.000 0.479 53 T N 1.080 115.703 114.554 0.116 0.000 2.886 53 T HA 0.805 5.177 4.350 0.036 0.000 0.292 53 T C -3.124 171.632 174.700 0.092 0.000 1.012 53 T CA -1.819 60.337 62.100 0.093 0.000 0.982 53 T CB 2.155 71.062 68.868 0.066 0.000 1.018 53 T HN 0.428 nan 8.240 nan 0.000 0.451 54 P HA 0.397 nan 4.420 nan 0.000 0.282 54 P C -2.273 175.091 177.300 0.107 0.000 1.259 54 P CA -1.850 61.300 63.100 0.084 0.000 0.826 54 P CB 1.191 32.932 31.700 0.068 0.000 1.064 55 P HA -0.023 nan 4.420 nan 0.000 0.219 55 P C -0.074 177.296 177.300 0.116 0.000 1.150 55 P CA 1.165 64.334 63.100 0.117 0.000 0.814 55 P CB 0.254 32.004 31.700 0.084 0.000 0.787 56 V N -0.605 119.362 119.914 0.089 0.000 2.932 56 V HA 0.407 4.549 4.120 0.036 0.000 0.307 56 V C -0.923 175.213 176.094 0.070 0.000 1.147 56 V CA -0.747 61.601 62.300 0.081 0.000 0.951 56 V CB 2.282 34.141 31.823 0.060 0.000 1.031 56 V HN 0.063 nan 8.190 nan 0.000 0.426 57 Q N 2.537 122.380 119.800 0.072 0.000 2.426 57 Q HA 0.630 4.992 4.340 0.036 0.000 0.278 57 Q C -1.178 174.860 176.000 0.064 0.000 1.007 57 Q CA -1.010 54.831 55.803 0.063 0.000 0.850 57 Q CB 2.692 31.469 28.738 0.066 0.000 1.427 57 Q HN 0.666 nan 8.270 nan 0.000 0.391 58 R N 2.309 122.841 120.500 0.054 0.000 2.308 58 R HA 0.520 4.882 4.340 0.036 0.000 0.305 58 R C -1.230 175.107 176.300 0.062 0.000 1.053 58 R CA -0.362 55.771 56.100 0.055 0.000 0.957 58 R CB 0.683 31.006 30.300 0.039 0.000 1.022 58 R HN 0.736 nan 8.270 nan 0.000 0.461 59 L N 4.449 125.720 121.223 0.080 0.000 2.319 59 L HA 0.339 4.701 4.340 0.036 0.000 0.281 59 L C 0.043 176.965 176.870 0.087 0.000 1.005 59 L CA -0.893 53.995 54.840 0.080 0.000 0.828 59 L CB 1.782 43.894 42.059 0.089 0.000 1.227 59 L HN 0.580 nan 8.230 nan 0.000 0.415 60 E N 4.393 124.631 120.200 0.064 0.000 2.409 60 E HA 0.159 4.531 4.350 0.036 0.000 0.257 60 E C -2.234 174.407 176.600 0.069 0.000 1.150 60 E CA -1.627 54.809 56.400 0.060 0.000 0.942 60 E CB 0.196 29.921 29.700 0.042 0.000 0.979 60 E HN 0.280 nan 8.360 nan 0.000 0.447 61 P HA -0.072 nan 4.420 nan 0.000 0.264 61 P C 0.655 177.979 177.300 0.040 0.000 1.193 61 P CA 0.878 64.018 63.100 0.067 0.000 0.763 61 P CB 0.303 32.042 31.700 0.064 0.000 0.810 62 G N 2.041 110.858 108.800 0.027 0.000 2.189 62 G HA2 -0.251 3.731 3.960 0.036 0.000 0.267 62 G HA3 -0.251 3.731 3.960 0.036 0.000 0.267 62 G C 0.464 175.374 174.900 0.016 0.000 0.975 62 G CA 0.222 45.331 45.100 0.014 0.000 0.644 62 G HN 0.908 nan 8.290 nan 0.000 0.537 63 A N -0.213 122.623 122.820 0.026 0.000 2.445 63 A HA 0.617 4.958 4.320 0.036 0.000 0.242 63 A C 0.556 178.153 177.584 0.022 0.000 1.075 63 A CA 0.578 52.630 52.037 0.026 0.000 0.777 63 A CB 0.408 19.429 19.000 0.036 0.000 1.013 63 A HN 0.449 nan 8.150 nan 0.000 0.493 64 K N 0.790 121.202 120.400 0.019 0.000 2.259 64 K HA 0.661 5.002 4.320 0.036 0.000 0.252 64 K C -0.305 176.308 176.600 0.021 0.000 0.936 64 K CA -0.441 55.856 56.287 0.017 0.000 0.810 64 K CB 1.997 34.504 32.500 0.011 0.000 1.143 64 K HN 0.712 nan 8.250 nan 0.000 0.427 65 S N 1.595 117.310 115.700 0.024 0.000 3.070 65 S HA 0.712 5.204 4.470 0.036 0.000 0.320 65 S C -1.883 172.731 174.600 0.024 0.000 1.215 65 S CA -0.768 57.449 58.200 0.027 0.000 0.956 65 S CB 1.112 64.334 63.200 0.038 0.000 1.337 65 S HN 0.700 nan 8.310 nan 0.000 0.639 66 M N 0.337 119.955 119.600 0.030 0.000 2.895 66 M HA 0.684 5.186 4.480 0.036 0.000 0.271 66 M C -2.166 174.157 176.300 0.038 0.000 1.174 66 M CA -0.821 54.492 55.300 0.022 0.000 0.816 66 M CB 1.394 33.995 32.600 0.002 0.000 1.647 66 M HN 0.327 nan 8.290 nan 0.000 0.506 67 V N 1.399 121.330 119.914 0.027 0.000 2.604 67 V HA 0.641 4.783 4.120 0.036 0.000 0.305 67 V C -0.649 175.445 176.094 -0.000 0.000 1.043 67 V CA -0.585 61.749 62.300 0.057 0.000 0.888 67 V CB 1.963 33.880 31.823 0.157 0.000 0.995 67 V HN 0.873 nan 8.190 nan 0.000 0.429 68 R N 4.163 124.682 120.500 0.031 0.000 2.346 68 R HA 0.707 5.069 4.340 0.036 0.000 0.311 68 R C -1.498 174.830 176.300 0.048 0.000 0.983 68 R CA -0.609 55.503 56.100 0.020 0.000 0.880 68 R CB 1.070 31.388 30.300 0.031 0.000 1.100 68 R HN 0.702 nan 8.270 nan 0.000 0.453 69 L N 3.791 125.048 121.223 0.057 0.000 2.296 69 L HA 0.457 4.819 4.340 0.036 0.000 0.286 69 L C -0.365 176.642 176.870 0.229 0.000 1.023 69 L CA -0.554 54.362 54.840 0.126 0.000 0.812 69 L CB 1.830 43.987 42.059 0.162 0.000 1.223 69 L HN 0.806 nan 8.230 nan 0.000 0.421 70 S N 0.239 116.020 115.700 0.135 0.000 2.595 70 S HA 0.772 5.264 4.470 0.036 0.000 0.281 70 S C -0.445 174.136 174.600 -0.032 0.000 1.117 70 S CA -0.768 57.513 58.200 0.135 0.000 0.873 70 S CB 2.035 65.288 63.200 0.089 0.000 1.108 70 S HN 0.587 nan 8.310 nan 0.000 0.477 71 T N -0.536 113.991 114.554 -0.045 0.000 2.925 71 T HA 0.767 5.139 4.350 0.036 0.000 0.285 71 T C 0.443 175.095 174.700 -0.080 0.000 1.021 71 T CA -0.407 61.593 62.100 -0.167 0.000 1.042 71 T CB 1.100 69.840 68.868 -0.213 0.000 1.037 71 T HN 1.025 nan 8.240 nan 0.000 0.481 72 T N -0.955 113.538 114.554 -0.103 0.000 2.884 72 T HA 0.500 4.871 4.350 0.036 0.000 0.277 72 T C -1.905 172.765 174.700 -0.049 0.000 0.976 72 T CA -1.932 60.135 62.100 -0.056 0.000 0.956 72 T CB 0.545 69.381 68.868 -0.053 0.000 1.113 72 T HN 0.296 nan 8.240 nan 0.000 0.554 73 P HA -0.020 nan 4.420 nan 0.000 0.218 73 P C 0.988 178.271 177.300 -0.028 0.000 1.149 73 P CA 0.838 63.928 63.100 -0.017 0.000 0.817 73 P CB -0.066 31.629 31.700 -0.007 0.000 0.785 74 D N -0.806 119.571 120.400 -0.037 0.000 2.354 74 D HA -0.136 4.525 4.640 0.036 0.000 0.216 74 D C 1.723 177.983 176.300 -0.067 0.000 0.970 74 D CA 0.609 54.586 54.000 -0.039 0.000 0.905 74 D CB -0.341 40.440 40.800 -0.033 0.000 0.903 74 D HN 0.175 nan 8.370 nan 0.000 0.508 75 I N 1.596 122.101 120.570 -0.108 0.000 2.335 75 I HA -0.280 3.912 4.170 0.036 0.000 0.251 75 I C 2.287 178.332 176.117 -0.121 0.000 1.129 75 I CA 1.184 62.365 61.300 -0.198 0.000 1.402 75 I CB -0.315 37.532 38.000 -0.255 0.000 1.069 75 I HN -0.073 nan 8.210 nan 0.000 0.424 76 S N -0.396 115.282 115.700 -0.038 0.000 2.440 76 S HA -0.199 4.293 4.470 0.036 0.000 0.238 76 S C 1.934 176.540 174.600 0.010 0.000 1.010 76 S CA 0.982 59.189 58.200 0.011 0.000 0.972 76 S CB -0.502 62.710 63.200 0.019 0.000 0.774 76 S HN 0.350 nan 8.310 nan 0.000 0.501 77 K N 0.987 121.381 120.400 -0.010 0.000 2.365 77 K HA 0.324 4.666 4.320 0.036 0.000 0.199 77 K C 0.547 177.150 176.600 0.006 0.000 1.045 77 K CA 0.119 56.405 56.287 -0.001 0.000 0.962 77 K CB -0.495 32.002 32.500 -0.006 0.000 0.759 77 K HN 0.484 nan 8.250 nan 0.000 0.469 78 L N 1.624 122.847 121.223 0.000 0.000 2.464 78 L HA 0.170 4.532 4.340 0.036 0.000 0.264 78 L C -1.990 174.923 176.870 0.073 0.000 1.199 78 L CA -2.158 52.700 54.840 0.029 0.000 0.818 78 L CB 0.081 42.144 42.059 0.006 0.000 1.102 78 L HN -0.120 nan 8.230 nan 0.000 0.473 79 P HA -0.006 nan 4.420 nan 0.000 0.266 79 P C -0.373 176.980 177.300 0.088 0.000 1.195 79 P CA -0.063 63.070 63.100 0.055 0.000 0.768 79 P CB 0.446 32.162 31.700 0.027 0.000 0.838 80 Q N 1.490 121.319 119.800 0.049 0.000 2.247 80 Q HA 0.034 4.395 4.340 0.036 0.000 0.211 80 Q C 0.126 176.113 176.000 -0.021 0.000 0.861 80 Q CA 0.505 56.335 55.803 0.044 0.000 0.949 80 Q CB 0.259 29.024 28.738 0.044 0.000 1.115 80 Q HN 0.574 nan 8.270 nan 0.000 0.507 81 D N -0.289 120.081 120.400 -0.050 0.000 2.501 81 D HA 0.084 4.745 4.640 0.036 0.000 0.224 81 D C 0.225 176.417 176.300 -0.179 0.000 1.202 81 D CA -0.247 53.689 54.000 -0.107 0.000 0.829 81 D CB 0.360 41.109 40.800 -0.085 0.000 1.023 81 D HN 0.138 nan 8.370 nan 0.000 0.499 82 R N -1.491 118.909 120.500 -0.165 0.000 2.712 82 R HA 0.463 4.825 4.340 0.036 0.000 0.272 82 R C -1.131 175.099 176.300 -0.118 0.000 1.032 82 R CA -0.914 55.045 56.100 -0.234 0.000 0.874 82 R CB 1.013 31.196 30.300 -0.195 0.000 1.256 82 R HN -0.203 nan 8.270 nan 0.000 0.468 83 E N 0.814 120.948 120.200 -0.109 0.000 2.374 83 E HA 0.317 4.689 4.350 0.036 0.000 0.260 83 E C -0.610 176.202 176.600 0.353 0.000 1.101 83 E CA -0.453 56.044 56.400 0.161 0.000 0.907 83 E CB 1.411 31.296 29.700 0.309 0.000 1.014 83 E HN 0.412 nan 8.360 nan 0.000 0.427 84 S N 1.055 117.018 115.700 0.440 0.000 2.513 84 S HA 0.376 4.868 4.470 0.036 0.000 0.299 84 S C -1.067 173.629 174.600 0.161 0.000 1.087 84 S CA -0.725 57.654 58.200 0.297 0.000 1.012 84 S CB 1.078 64.402 63.200 0.207 0.000 1.044 84 S HN 0.316 nan 8.310 nan 0.000 0.485 85 L N 3.494 124.626 121.223 -0.151 0.000 2.289 85 L HA 0.753 5.115 4.340 0.036 0.000 0.285 85 L C -1.567 174.923 176.870 -0.633 0.000 1.049 85 L CA 0.174 54.743 54.840 -0.451 0.000 0.804 85 L CB 0.105 41.777 42.059 -0.645 0.000 1.195 85 L HN 0.600 nan 8.230 nan 0.000 0.428 86 F N 3.230 122.973 119.950 -0.345 0.000 2.706 86 F HA 0.579 5.132 4.527 0.043 0.000 0.328 86 F C -1.130 174.399 175.800 -0.451 0.000 1.123 86 F CA -0.517 57.353 58.000 -0.216 0.000 0.978 86 F CB 1.577 40.523 39.000 -0.091 0.000 1.404 86 F HN 0.218 nan 8.300 nan 0.000 0.497 87 Y N 0.343 120.723 120.300 0.132 0.000 2.442 87 Y HA 0.461 5.031 4.550 0.034 0.000 0.344 87 Y C -1.057 174.850 175.900 0.012 0.000 0.976 87 Y CA -1.027 57.076 58.100 0.005 0.000 1.040 87 Y CB 1.995 40.429 38.460 -0.042 0.000 1.228 87 Y HN 0.399 nan 8.280 nan 0.000 0.451 88 F N 4.268 124.204 119.950 -0.024 0.000 2.421 88 F HA 0.534 5.075 4.527 0.023 0.000 0.337 88 F C -0.758 174.891 175.800 -0.251 0.000 1.105 88 F CA -0.684 57.240 58.000 -0.128 0.000 1.049 88 F CB 0.799 39.737 39.000 -0.103 0.000 1.139 88 F HN 0.449 nan 8.300 nan 0.000 0.479 89 N N 6.886 124.704 118.700 -1.469 0.000 2.314 89 N HA 0.427 5.189 4.740 0.036 0.000 0.294 89 N C -1.833 172.776 175.510 -1.501 0.000 1.029 89 N CA -0.548 51.620 53.050 -1.469 0.000 0.845 89 N CB 2.683 39.849 38.487 -2.202 0.000 1.321 89 N HN 0.620 nan 8.380 nan 0.000 0.481 90 L N 2.434 123.148 121.223 -0.848 0.000 2.415 90 L HA 0.427 4.789 4.340 0.036 0.000 0.268 90 L C -0.799 175.939 176.870 -0.220 0.000 0.984 90 L CA -0.445 54.143 54.840 -0.420 0.000 0.853 90 L CB 1.318 43.303 42.059 -0.122 0.000 1.215 90 L HN 0.450 nan 8.230 nan 0.000 0.419 91 R N 3.863 124.313 120.500 -0.082 0.000 2.494 91 R HA 0.390 4.752 4.340 0.036 0.000 0.305 91 R C -0.547 175.823 176.300 0.116 0.000 0.959 91 R CA -0.530 55.612 56.100 0.071 0.000 0.864 91 R CB 1.694 32.148 30.300 0.257 0.000 1.159 91 R HN 0.705 nan 8.270 nan 0.000 0.446 92 E N 4.748 125.016 120.200 0.112 0.000 2.318 92 E HA 0.295 4.666 4.350 0.036 0.000 0.265 92 E C -0.658 176.035 176.600 0.154 0.000 1.069 92 E CA -0.684 55.808 56.400 0.155 0.000 0.893 92 E CB 1.396 31.212 29.700 0.194 0.000 1.076 92 E HN 0.465 nan 8.360 nan 0.000 0.414 93 I N 2.580 123.238 120.570 0.147 0.000 2.466 93 I HA 0.252 4.444 4.170 0.036 0.000 0.279 93 I C -2.221 173.891 176.117 -0.007 0.000 1.033 93 I CA -2.571 58.770 61.300 0.069 0.000 1.123 93 I CB 1.621 39.643 38.000 0.037 0.000 1.237 93 I HN 0.402 nan 8.210 nan 0.000 0.460 94 P HA 0.148 nan 4.420 nan 0.000 0.269 94 P C -2.518 174.534 177.300 -0.413 0.000 1.215 94 P CA -1.179 61.664 63.100 -0.429 0.000 0.780 94 P CB -0.231 31.406 31.700 -0.105 0.000 0.898 95 P HA 0.103 nan 4.420 nan 0.000 0.265 95 P C -0.028 177.161 177.300 -0.184 0.000 1.193 95 P CA 0.245 63.158 63.100 -0.311 0.000 0.765 95 P CB 0.515 32.033 31.700 -0.304 0.000 0.823 96 R N 1.898 122.329 120.500 -0.115 0.000 2.351 96 R HA 0.184 4.546 4.340 0.036 0.000 0.318 96 R C 0.836 177.102 176.300 -0.057 0.000 1.055 96 R CA 0.107 56.164 56.100 -0.072 0.000 0.968 96 R CB 0.148 30.417 30.300 -0.052 0.000 0.974 96 R HN 0.569 nan 8.270 nan 0.000 0.439 97 S N 1.956 117.629 115.700 -0.045 0.000 2.578 97 S HA 0.176 4.668 4.470 0.036 0.000 0.283 97 S C 0.227 174.814 174.600 -0.021 0.000 1.195 97 S CA -0.855 57.327 58.200 -0.030 0.000 1.050 97 S CB 1.693 64.881 63.200 -0.020 0.000 1.012 97 S HN 0.647 nan 8.310 nan 0.000 0.511 98 E N 0.949 121.139 120.200 -0.016 0.000 2.496 98 E HA 0.153 4.525 4.350 0.036 0.000 0.202 98 E C -0.336 176.259 176.600 -0.008 0.000 1.021 98 E CA -0.282 56.111 56.400 -0.012 0.000 1.015 98 E CB 0.290 29.983 29.700 -0.012 0.000 1.102 98 E HN 0.538 nan 8.360 nan 0.000 0.452 99 K N 1.304 121.700 120.400 -0.007 0.000 2.355 99 K HA 0.307 4.649 4.320 0.036 0.000 0.270 99 K C 0.092 176.691 176.600 -0.002 0.000 1.003 99 K CA -0.269 56.016 56.287 -0.003 0.000 0.957 99 K CB 0.925 33.425 32.500 -0.001 0.000 0.939 99 K HN 0.049 nan 8.250 nan 0.000 0.482 100 A N 2.993 125.812 122.820 -0.001 0.000 2.371 100 A HA 0.127 4.469 4.320 0.036 0.000 0.257 100 A C -0.055 177.529 177.584 0.000 0.000 1.089 100 A CA -0.517 51.520 52.037 -0.001 0.000 0.794 100 A CB 0.094 19.094 19.000 -0.001 0.000 1.029 100 A HN 0.947 nan 8.150 nan 0.000 0.488 101 N N -1.058 117.642 118.700 0.000 0.000 2.669 101 N HA -0.157 4.605 4.740 0.036 0.000 0.266 101 N C -0.243 175.269 175.510 0.003 0.000 1.024 101 N CA 1.256 54.307 53.050 0.001 0.000 0.766 101 N CB -1.741 36.747 38.487 0.002 0.000 0.898 101 N HN 1.237 nan 8.380 nan 0.000 0.548 102 V N -2.861 117.054 119.914 0.003 0.000 3.074 102 V HA 0.863 5.004 4.120 0.036 0.000 0.314 102 V C -0.090 176.008 176.094 0.006 0.000 1.117 102 V CA -1.323 60.980 62.300 0.005 0.000 1.014 102 V CB 2.464 34.290 31.823 0.005 0.000 1.057 102 V HN 0.163 nan 8.190 nan 0.000 0.438 103 L N 1.594 122.823 121.223 0.010 0.000 2.362 103 L HA 0.726 5.088 4.340 0.036 0.000 0.275 103 L C -0.536 176.344 176.870 0.017 0.000 0.998 103 L CA -0.158 54.690 54.840 0.012 0.000 0.820 103 L CB 1.737 43.804 42.059 0.013 0.000 1.270 103 L HN 1.022 nan 8.230 nan 0.000 0.415 104 Q N 4.147 123.958 119.800 0.018 0.000 2.337 104 Q HA 0.563 4.925 4.340 0.036 0.000 0.266 104 Q C -1.488 174.534 176.000 0.037 0.000 1.023 104 Q CA -0.817 55.002 55.803 0.027 0.000 0.829 104 Q CB 1.742 30.491 28.738 0.018 0.000 1.306 104 Q HN 0.681 nan 8.270 nan 0.000 0.449 105 I N 2.664 123.265 120.570 0.051 0.000 2.359 105 I HA 0.498 4.689 4.170 0.036 0.000 0.294 105 I C -0.420 175.746 176.117 0.081 0.000 0.987 105 I CA -0.415 60.918 61.300 0.056 0.000 1.225 105 I CB 1.124 39.154 38.000 0.049 0.000 1.366 105 I HN 0.692 nan 8.210 nan 0.000 0.466 106 A N 7.225 130.089 122.820 0.074 0.000 2.310 106 A HA 0.549 4.891 4.320 0.036 0.000 0.304 106 A C -0.653 176.976 177.584 0.074 0.000 1.231 106 A CA -0.572 51.522 52.037 0.094 0.000 0.799 106 A CB 0.888 19.940 19.000 0.086 0.000 1.162 106 A HN 0.630 nan 8.150 nan 0.000 0.486 107 L N 1.736 122.999 121.223 0.068 0.000 2.426 107 L HA 0.375 4.736 4.340 0.036 0.000 0.271 107 L C 0.256 177.148 176.870 0.036 0.000 1.169 107 L CA 0.793 55.656 54.840 0.039 0.000 0.836 107 L CB 0.779 42.848 42.059 0.017 0.000 1.112 107 L HN 0.748 nan 8.230 nan 0.000 0.465 108 Q N 2.787 122.598 119.800 0.018 0.000 2.321 108 Q HA 0.425 4.787 4.340 0.036 0.000 0.270 108 Q C -1.467 174.505 176.000 -0.046 0.000 1.032 108 Q CA -0.578 55.219 55.803 -0.010 0.000 0.784 108 Q CB 1.593 30.345 28.738 0.023 0.000 1.264 108 Q HN 0.768 nan 8.270 nan 0.000 0.448 109 T N 4.137 118.637 114.554 -0.090 0.000 2.771 109 T HA 0.368 4.740 4.350 0.036 0.000 0.281 109 T C -0.908 173.707 174.700 -0.142 0.000 0.982 109 T CA -0.450 61.606 62.100 -0.074 0.000 0.978 109 T CB 0.890 69.740 68.868 -0.029 0.000 0.930 109 T HN 0.395 nan 8.240 nan 0.000 0.447 110 K N 4.808 125.157 120.400 -0.085 0.000 2.450 110 K HA 0.618 4.960 4.320 0.036 0.000 0.257 110 K C -0.725 175.899 176.600 0.041 0.000 0.953 110 K CA -0.776 55.461 56.287 -0.083 0.000 0.844 110 K CB 0.683 33.126 32.500 -0.095 0.000 1.103 110 K HN 0.719 nan 8.250 nan 0.000 0.429 111 I N -0.194 120.429 120.570 0.088 0.000 2.846 111 I HA 0.512 4.704 4.170 0.036 0.000 0.307 111 I C -0.845 175.290 176.117 0.030 0.000 1.053 111 I CA -1.285 60.068 61.300 0.088 0.000 1.050 111 I CB 1.897 39.943 38.000 0.077 0.000 1.239 111 I HN 0.345 nan 8.210 nan 0.000 0.439 112 K N 2.681 122.977 120.400 -0.172 0.000 2.270 112 K HA 0.432 4.774 4.320 0.036 0.000 0.276 112 K C -0.987 175.202 176.600 -0.684 0.000 1.023 112 K CA -0.451 55.445 56.287 -0.652 0.000 0.955 112 K CB 1.169 33.141 32.500 -0.880 0.000 0.975 112 K HN 0.451 nan 8.250 nan 0.000 0.471 113 L N 4.646 125.455 121.223 -0.690 0.000 2.353 113 L HA 0.375 4.737 4.340 0.036 0.000 0.270 113 L C -1.609 175.086 176.870 -0.292 0.000 1.003 113 L CA -0.226 54.414 54.840 -0.333 0.000 0.862 113 L CB 0.251 42.291 42.059 -0.032 0.000 1.221 113 L HN 0.439 nan 8.230 nan 0.000 0.430 114 F N 4.811 124.797 119.950 0.061 0.000 2.421 114 F HA 0.258 4.809 4.527 0.039 0.000 0.358 114 F C -0.196 175.745 175.800 0.235 0.000 1.115 114 F CA -0.405 57.654 58.000 0.097 0.000 1.160 114 F CB 0.545 39.590 39.000 0.074 0.000 1.123 114 F HN 0.441 nan 8.300 nan 0.000 0.508 115 Y N 5.139 125.662 120.300 0.371 0.000 2.436 115 Y HA 0.327 4.898 4.550 0.035 0.000 0.343 115 Y C -0.046 176.020 175.900 0.276 0.000 1.008 115 Y CA -0.955 57.330 58.100 0.308 0.000 1.241 115 Y CB 0.397 39.039 38.460 0.303 0.000 1.153 115 Y HN 0.523 nan 8.280 nan 0.000 0.521 116 R N 9.372 129.696 120.500 -0.294 0.000 2.312 116 R HA 0.398 4.760 4.340 0.036 0.000 0.310 116 R C -2.777 173.258 176.300 -0.442 0.000 1.064 116 R CA -2.334 53.624 56.100 -0.236 0.000 0.983 116 R CB 0.688 30.967 30.300 -0.034 0.000 1.139 116 R HN 0.460 nan 8.270 nan 0.000 0.536 117 P HA -0.066 nan 4.420 nan 0.000 0.269 117 P C 0.247 177.473 177.300 -0.123 0.000 1.217 117 P CA 0.281 63.228 63.100 -0.255 0.000 0.783 117 P CB 0.905 32.579 31.700 -0.043 0.000 0.898 118 A N 3.072 125.861 122.820 -0.051 0.000 1.917 118 A HA -0.204 4.138 4.320 0.036 0.000 0.219 118 A C 2.302 179.872 177.584 -0.023 0.000 1.182 118 A CA 2.445 54.468 52.037 -0.022 0.000 0.633 118 A CB -1.699 17.307 19.000 0.009 0.000 0.819 118 A HN 0.600 nan 8.150 nan 0.000 0.448 119 A N 0.056 122.860 122.820 -0.025 0.000 2.076 119 A HA -0.025 4.316 4.320 0.036 0.000 0.220 119 A C 1.729 179.285 177.584 -0.046 0.000 1.160 119 A CA 1.465 53.484 52.037 -0.030 0.000 0.653 119 A CB -0.736 18.245 19.000 -0.032 0.000 0.801 119 A HN 1.152 nan 8.150 nan 0.000 0.455 120 I N -3.985 116.545 120.570 -0.068 0.000 3.762 120 I HA 0.346 4.538 4.170 0.036 0.000 0.333 120 I C 0.230 176.359 176.117 0.020 0.000 1.566 120 I CA -0.643 60.617 61.300 -0.067 0.000 1.129 120 I CB -0.036 37.813 38.000 -0.252 0.000 1.218 120 I HN 0.000 nan 8.210 nan 0.000 0.456 121 K N 2.685 123.085 120.400 0.001 0.000 2.469 121 K HA 0.158 4.500 4.320 0.036 0.000 0.274 121 K C 0.153 176.770 176.600 0.028 0.000 0.983 121 K CA 0.609 56.900 56.287 0.008 0.000 0.974 121 K CB 0.604 33.103 32.500 -0.002 0.000 0.913 121 K HN 0.504 nan 8.250 nan 0.000 0.493 122 T N 1.177 115.742 114.554 0.019 0.000 2.932 122 T HA 0.470 4.842 4.350 0.036 0.000 0.289 122 T C -0.154 174.586 174.700 0.066 0.000 1.039 122 T CA -1.097 61.025 62.100 0.037 0.000 1.024 122 T CB 1.383 70.255 68.868 0.008 0.000 1.090 122 T HN 0.574 nan 8.240 nan 0.000 0.496 123 R N 0.910 121.460 120.500 0.084 0.000 2.528 123 R HA 0.450 4.812 4.340 0.036 0.000 0.271 123 R C -2.583 173.787 176.300 0.117 0.000 1.056 123 R CA -1.958 54.189 56.100 0.079 0.000 1.117 123 R CB 0.142 30.479 30.300 0.061 0.000 1.085 123 R HN 0.434 nan 8.270 nan 0.000 0.530 124 P HA -0.037 nan 4.420 nan 0.000 0.263 124 P C -0.695 176.679 177.300 0.124 0.000 1.195 124 P CA 0.505 63.693 63.100 0.146 0.000 0.762 124 P CB 0.356 32.094 31.700 0.064 0.000 0.799 125 N N -0.449 118.386 118.700 0.225 0.000 2.948 125 N HA -0.182 4.579 4.740 0.036 0.000 0.239 125 N C 0.219 175.779 175.510 0.084 0.000 0.954 125 N CA 0.786 53.923 53.050 0.145 0.000 0.941 125 N CB -1.350 37.144 38.487 0.012 0.000 1.101 125 N HN 0.616 nan 8.380 nan 0.000 0.579 126 E N 0.960 121.230 120.200 0.117 0.000 2.413 126 E HA 0.213 4.584 4.350 0.036 0.000 0.263 126 E C -0.571 176.005 176.600 -0.040 0.000 1.015 126 E CA 0.118 56.578 56.400 0.100 0.000 0.916 126 E CB 0.704 30.526 29.700 0.202 0.000 0.947 126 E HN 0.044 nan 8.360 nan 0.000 0.440 127 V N 6.637 126.507 119.914 -0.073 0.000 2.376 127 V HA 0.152 4.294 4.120 0.036 0.000 0.287 127 V C -0.222 175.771 176.094 -0.168 0.000 1.015 127 V CA -0.483 61.645 62.300 -0.286 0.000 0.834 127 V CB 0.703 32.422 31.823 -0.173 0.000 1.001 127 V HN 0.906 nan 8.190 nan 0.000 0.428 128 W N 2.621 123.812 121.300 -0.182 0.000 2.975 128 W HA 0.293 4.974 4.660 0.036 0.000 0.316 128 W C 1.206 177.622 176.519 -0.171 0.000 1.131 128 W CA -0.266 56.993 57.345 -0.143 0.000 1.624 128 W CB -0.176 29.205 29.460 -0.132 0.000 1.038 128 W HN 0.446 nan 8.180 nan 0.000 0.571 129 Q N 1.901 121.292 119.800 -0.683 0.000 2.364 129 Q HA -0.164 4.198 4.340 0.036 0.000 0.209 129 Q C 1.441 177.259 176.000 -0.303 0.000 0.977 129 Q CA 1.924 57.360 55.803 -0.611 0.000 0.885 129 Q CB -0.533 27.326 28.738 -1.465 0.000 0.941 129 Q HN 0.456 nan 8.270 nan 0.000 0.464 130 D N -0.530 119.728 120.400 -0.237 0.000 2.352 130 D HA -0.137 4.525 4.640 0.036 0.000 0.232 130 D C 0.703 176.934 176.300 -0.115 0.000 1.055 130 D CA 0.394 54.289 54.000 -0.174 0.000 0.891 130 D CB -0.071 40.627 40.800 -0.170 0.000 0.897 130 D HN 0.332 nan 8.370 nan 0.000 0.529 131 Q N -0.153 119.628 119.800 -0.032 0.000 2.319 131 Q HA 0.240 4.602 4.340 0.036 0.000 0.202 131 Q C 0.580 176.619 176.000 0.065 0.000 0.896 131 Q CA -0.261 55.553 55.803 0.019 0.000 0.942 131 Q CB 0.860 29.635 28.738 0.062 0.000 1.083 131 Q HN 0.330 nan 8.270 nan 0.000 0.510 132 L N 1.101 122.388 121.223 0.106 0.000 2.483 132 L HA 0.090 4.452 4.340 0.036 0.000 0.275 132 L C -0.255 176.774 176.870 0.266 0.000 1.220 132 L CA 0.082 55.025 54.840 0.171 0.000 0.833 132 L CB 0.365 42.543 42.059 0.198 0.000 1.102 132 L HN 0.060 nan 8.230 nan 0.000 0.490 133 I N 2.552 123.231 120.570 0.181 0.000 2.533 133 I HA 0.355 4.547 4.170 0.036 0.000 0.290 133 I C -0.486 175.684 176.117 0.088 0.000 1.056 133 I CA -0.032 61.378 61.300 0.183 0.000 1.057 133 I CB 1.871 39.942 38.000 0.120 0.000 1.240 133 I HN 0.285 nan 8.210 nan 0.000 0.423 134 L N 5.818 127.068 121.223 0.045 0.000 2.282 134 L HA 0.549 4.911 4.340 0.036 0.000 0.288 134 L C -0.720 176.252 176.870 0.169 0.000 1.033 134 L CA -0.612 54.228 54.840 0.001 0.000 0.807 134 L CB 0.951 42.817 42.059 -0.321 0.000 1.209 134 L HN 0.534 nan 8.230 nan 0.000 0.423 135 N N 2.477 121.309 118.700 0.221 0.000 2.479 135 N HA 0.233 4.995 4.740 0.036 0.000 0.261 135 N C -0.685 174.914 175.510 0.148 0.000 0.979 135 N CA -0.807 52.345 53.050 0.169 0.000 0.930 135 N CB 1.487 40.032 38.487 0.096 0.000 1.172 135 N HN 0.303 nan 8.380 nan 0.000 0.499 136 K N 1.870 122.309 120.400 0.065 0.000 2.448 136 K HA 0.262 4.604 4.320 0.036 0.000 0.278 136 K C -0.260 176.253 176.600 -0.145 0.000 1.009 136 K CA 0.096 56.253 56.287 -0.217 0.000 0.995 136 K CB 0.267 32.648 32.500 -0.200 0.000 0.917 136 K HN 0.491 nan 8.250 nan 0.000 0.481 137 V N -1.033 118.761 119.914 -0.199 0.000 3.203 137 V HA 0.410 4.551 4.120 0.036 0.000 0.305 137 V C -0.341 175.677 176.094 -0.126 0.000 1.361 137 V CA -1.168 61.065 62.300 -0.112 0.000 1.066 137 V CB 1.565 33.354 31.823 -0.056 0.000 1.085 137 V HN 0.584 nan 8.190 nan 0.000 0.456 138 S N 1.075 116.727 115.700 -0.080 0.000 2.546 138 S HA 0.456 4.948 4.470 0.036 0.000 0.290 138 S C 1.326 175.884 174.600 -0.070 0.000 1.262 138 S CA 1.020 59.178 58.200 -0.071 0.000 1.083 138 S CB -0.011 63.162 63.200 -0.045 0.000 0.859 138 S HN 2.435 nan 8.310 nan 0.000 0.495 139 G N 2.345 111.097 108.800 -0.080 0.000 2.336 139 G HA2 -0.109 3.873 3.960 0.036 0.000 0.233 139 G HA3 -0.109 3.873 3.960 0.036 0.000 0.233 139 G C 0.474 175.332 174.900 -0.070 0.000 1.053 139 G CA 0.082 45.146 45.100 -0.061 0.000 0.625 139 G HN 1.429 nan 8.290 nan 0.000 0.511 140 G N -1.449 107.280 108.800 -0.118 0.000 2.623 140 G HA2 0.553 4.535 3.960 0.036 0.000 0.085 140 G HA3 0.553 4.535 3.960 0.036 0.000 0.085 140 G C -1.290 173.434 174.900 -0.293 0.000 1.116 140 G CA 0.135 45.158 45.100 -0.129 0.000 1.200 140 G HN 0.798 nan 8.290 nan 0.000 0.556 141 Y N 0.008 120.334 120.300 0.044 0.000 2.536 141 Y HA 0.775 5.347 4.550 0.037 0.000 0.347 141 Y C 0.367 176.287 175.900 0.034 0.000 1.000 141 Y CA -0.796 57.325 58.100 0.033 0.000 1.051 141 Y CB 2.208 40.686 38.460 0.030 0.000 1.259 141 Y HN 0.474 nan 8.280 nan 0.000 0.468 142 R N 3.132 123.748 120.500 0.194 0.000 2.275 142 R HA 0.544 4.906 4.340 0.036 0.000 0.326 142 R C -1.568 174.804 176.300 0.120 0.000 0.973 142 R CA -0.278 55.895 56.100 0.121 0.000 0.854 142 R CB 0.103 30.449 30.300 0.077 0.000 1.156 142 R HN 0.740 nan 8.270 nan 0.000 0.487 143 I N 3.867 124.499 120.570 0.104 0.000 2.395 143 I HA 0.146 4.338 4.170 0.036 0.000 0.289 143 I C 0.105 176.259 176.117 0.062 0.000 1.023 143 I CA -0.150 61.191 61.300 0.067 0.000 1.350 143 I CB 1.464 39.499 38.000 0.059 0.000 1.409 143 I HN 0.475 nan 8.210 nan 0.000 0.507 144 E N 4.942 125.176 120.200 0.058 0.000 2.151 144 E HA 0.239 4.611 4.350 0.036 0.000 0.275 144 E C -0.707 175.925 176.600 0.053 0.000 0.936 144 E CA -0.673 55.758 56.400 0.052 0.000 0.777 144 E CB 1.500 31.231 29.700 0.052 0.000 1.108 144 E HN 0.361 nan 8.360 nan 0.000 0.401 145 N N 4.090 122.813 118.700 0.038 0.000 2.626 145 N HA 0.179 4.941 4.740 0.036 0.000 0.242 145 N C -2.164 173.353 175.510 0.012 0.000 1.005 145 N CA -2.321 50.752 53.050 0.037 0.000 0.905 145 N CB 1.044 39.550 38.487 0.032 0.000 1.128 145 N HN 0.210 nan 8.380 nan 0.000 0.512 146 P HA 0.031 nan 4.420 nan 0.000 0.245 146 P C 0.201 177.490 177.300 -0.017 0.000 1.206 146 P CA 0.268 63.368 63.100 0.000 0.000 0.781 146 P CB 0.014 31.723 31.700 0.015 0.000 0.994 147 T N -1.814 112.746 114.554 0.009 0.000 2.788 147 T HA 0.252 4.624 4.350 0.036 0.000 0.287 147 T C -1.698 172.892 174.700 -0.183 0.000 1.007 147 T CA -1.650 60.443 62.100 -0.012 0.000 1.005 147 T CB 0.730 69.704 68.868 0.177 0.000 1.012 147 T HN -0.095 nan 8.240 nan 0.000 0.530 148 P HA 0.178 nan 4.420 nan 0.000 0.257 148 P C -0.861 175.929 177.300 -0.851 0.000 1.281 148 P CA 0.007 62.722 63.100 -0.642 0.000 0.826 148 P CB -0.270 30.988 31.700 -0.737 0.000 1.237 149 Y N -1.247 118.823 120.300 -0.383 0.000 2.549 149 Y HA 0.427 4.998 4.550 0.035 0.000 0.339 149 Y C 0.711 176.472 175.900 -0.230 0.000 1.053 149 Y CA -1.448 56.419 58.100 -0.388 0.000 1.105 149 Y CB 0.460 38.463 38.460 -0.761 0.000 1.258 149 Y HN -0.246 nan 8.280 nan 0.000 0.478 150 Y N 0.559 120.826 120.300 -0.055 0.000 2.359 150 Y HA 0.423 4.996 4.550 0.038 0.000 0.330 150 Y C -0.142 175.772 175.900 0.024 0.000 1.143 150 Y CA -0.373 57.709 58.100 -0.031 0.000 1.318 150 Y CB 0.672 39.094 38.460 -0.063 0.000 1.234 150 Y HN 0.190 nan 8.280 nan 0.000 0.522 151 V N 3.092 123.135 119.914 0.214 0.000 2.483 151 V HA 0.287 4.429 4.120 0.036 0.000 0.297 151 V C -0.419 175.791 176.094 0.194 0.000 1.027 151 V CA -0.936 61.468 62.300 0.174 0.000 0.855 151 V CB 1.844 33.734 31.823 0.113 0.000 0.995 151 V HN 0.773 nan 8.190 nan 0.000 0.424 152 T N 4.658 119.338 114.554 0.211 0.000 2.753 152 T HA 0.412 4.784 4.350 0.036 0.000 0.297 152 T C -0.108 174.730 174.700 0.230 0.000 0.981 152 T CA -0.237 62.004 62.100 0.234 0.000 0.956 152 T CB 1.072 70.090 68.868 0.250 0.000 0.936 152 T HN 0.343 nan 8.240 nan 0.000 0.463 153 V N 6.169 126.219 119.914 0.227 0.000 2.406 153 V HA 0.292 4.434 4.120 0.036 0.000 0.272 153 V C 1.215 177.465 176.094 0.260 0.000 1.043 153 V CA -0.316 62.106 62.300 0.202 0.000 0.915 153 V CB 0.563 32.501 31.823 0.191 0.000 0.988 153 V HN 0.911 nan 8.190 nan 0.000 0.466 154 I N 1.656 122.300 120.570 0.124 0.000 4.139 154 I HA 0.678 4.870 4.170 0.036 0.000 0.335 154 I C 0.742 176.851 176.117 -0.013 0.000 1.327 154 I CA 0.033 61.435 61.300 0.170 0.000 1.112 154 I CB 0.707 38.774 38.000 0.111 0.000 1.058 154 I HN 0.588 nan 8.210 nan 0.000 0.396 155 G N 1.838 110.385 108.800 -0.421 0.000 2.718 155 G HA2 0.651 4.633 3.960 0.036 0.000 0.295 155 G HA3 0.651 4.633 3.960 0.036 0.000 0.295 155 G C -2.159 172.238 174.900 -0.838 0.000 1.421 155 G CA -0.538 44.213 45.100 -0.583 0.000 0.902 155 G HN 0.065 nan 8.290 nan 0.000 0.501 156 L N 1.124 121.908 121.223 -0.731 0.000 2.737 156 L HA 0.762 5.124 4.340 0.036 0.000 0.261 156 L C -0.068 176.570 176.870 -0.387 0.000 0.949 156 L CA 0.449 54.973 54.840 -0.526 0.000 0.952 156 L CB 1.350 43.085 42.059 -0.541 0.000 1.337 156 L HN 1.301 nan 8.230 nan 0.000 0.430 157 G N 1.606 110.075 108.800 -0.553 0.000 2.782 157 G HA2 0.503 4.485 3.960 0.036 0.000 0.304 157 G HA3 0.503 4.485 3.960 0.036 0.000 0.304 157 G C 0.113 174.339 174.900 -1.123 0.000 1.315 157 G CA -0.136 44.340 45.100 -1.040 0.000 0.791 157 G HN 0.781 nan 8.290 nan 0.000 0.519 158 G N -0.790 107.478 108.800 -0.886 0.000 3.042 158 G HA2 0.413 4.395 3.960 0.036 0.000 0.212 158 G HA3 0.413 4.395 3.960 0.036 0.000 0.212 158 G C 0.649 175.558 174.900 0.014 0.000 1.166 158 G CA 1.361 46.364 45.100 -0.161 0.000 0.767 158 G HN 1.502 nan 8.290 nan 0.000 0.546 159 S N -1.772 113.792 115.700 -0.226 0.000 2.596 159 S HA 0.373 4.865 4.470 0.036 0.000 0.270 159 S C 0.565 174.677 174.600 -0.813 0.000 1.155 159 S CA -0.024 57.797 58.200 -0.632 0.000 0.827 159 S CB 1.894 64.881 63.200 -0.356 0.000 1.130 159 S HN 0.067 nan 8.310 nan 0.000 0.467 160 E N 1.299 120.817 120.200 -1.137 0.000 2.058 160 E HA -0.235 4.137 4.350 0.036 0.000 0.194 160 E C 1.769 178.186 176.600 -0.305 0.000 0.997 160 E CA 1.612 57.656 56.400 -0.594 0.000 0.801 160 E CB -0.235 29.206 29.700 -0.431 0.000 0.746 160 E HN 0.683 nan 8.360 nan 0.000 0.450 161 K N 0.180 120.419 120.400 -0.268 0.000 2.103 161 K HA -0.237 4.105 4.320 0.036 0.000 0.207 161 K C 2.314 178.827 176.600 -0.144 0.000 1.048 161 K CA 1.717 57.905 56.287 -0.165 0.000 0.930 161 K CB -0.033 32.388 32.500 -0.133 0.000 0.716 161 K HN 0.174 nan 8.250 nan 0.000 0.444 162 Q N -0.625 119.068 119.800 -0.178 0.000 2.119 162 Q HA -0.080 4.282 4.340 0.036 0.000 0.201 162 Q C 1.879 177.787 176.000 -0.153 0.000 0.972 162 Q CA 1.210 56.925 55.803 -0.148 0.000 0.847 162 Q CB -0.014 28.612 28.738 -0.186 0.000 0.903 162 Q HN 0.446 nan 8.270 nan 0.000 0.433 163 A N 0.712 123.422 122.820 -0.184 0.000 1.930 163 A HA -0.197 4.145 4.320 0.036 0.000 0.217 163 A C 1.670 179.176 177.584 -0.130 0.000 1.175 163 A CA 1.463 53.398 52.037 -0.170 0.000 0.627 163 A CB -0.277 18.652 19.000 -0.118 0.000 0.815 163 A HN 0.400 nan 8.150 nan 0.000 0.443 164 E N -0.622 119.513 120.200 -0.109 0.000 2.112 164 E HA -0.098 4.274 4.350 0.036 0.000 0.190 164 E C 1.578 178.148 176.600 -0.050 0.000 0.979 164 E CA 1.226 57.578 56.400 -0.080 0.000 0.814 164 E CB -0.035 29.616 29.700 -0.081 0.000 0.762 164 E HN 0.740 nan 8.360 nan 0.000 0.460 165 E N 0.317 120.488 120.200 -0.048 0.000 2.465 165 E HA 0.111 4.483 4.350 0.036 0.000 0.209 165 E C 0.760 177.362 176.600 0.003 0.000 0.951 165 E CA -0.154 56.234 56.400 -0.020 0.000 0.997 165 E CB 0.830 30.515 29.700 -0.026 0.000 1.025 165 E HN 0.058 nan 8.360 nan 0.000 0.500 166 G N 1.781 110.578 108.800 -0.005 0.000 2.554 166 G HA2 -0.077 3.905 3.960 0.036 0.000 0.238 166 G HA3 -0.077 3.905 3.960 0.036 0.000 0.238 166 G C -0.372 174.584 174.900 0.094 0.000 1.259 166 G CA -0.277 44.844 45.100 0.036 0.000 0.843 166 G HN 0.076 nan 8.290 nan 0.000 0.582 167 E N 0.003 120.273 120.200 0.116 0.000 2.324 167 E HA 0.365 4.737 4.350 0.036 0.000 0.271 167 E C -1.256 175.488 176.600 0.241 0.000 1.028 167 E CA -0.286 56.197 56.400 0.138 0.000 0.890 167 E CB 0.355 30.112 29.700 0.096 0.000 1.004 167 E HN 0.256 nan 8.360 nan 0.000 0.431 168 F N 3.385 123.359 119.950 0.041 0.000 2.604 168 F HA 0.191 4.739 4.527 0.036 0.000 0.316 168 F C -1.092 174.737 175.800 0.049 0.000 1.136 168 F CA -0.980 57.050 58.000 0.050 0.000 0.989 168 F CB 1.752 40.778 39.000 0.044 0.000 1.258 168 F HN 0.344 nan 8.300 nan 0.000 0.451 169 E N 3.914 123.788 120.200 -0.544 0.000 2.029 169 E HA 0.214 4.585 4.350 0.036 0.000 0.276 169 E C -0.384 176.003 176.600 -0.356 0.000 1.163 169 E CA 0.076 56.266 56.400 -0.350 0.000 0.909 169 E CB 0.370 29.885 29.700 -0.309 0.000 1.046 169 E HN 0.566 nan 8.360 nan 0.000 0.406 170 T N 3.071 117.627 114.554 0.004 0.000 2.923 170 T HA 0.098 4.470 4.350 0.036 0.000 0.304 170 T C -0.341 174.426 174.700 0.111 0.000 1.044 170 T CA 0.162 62.363 62.100 0.169 0.000 1.141 170 T CB 0.443 69.411 68.868 0.167 0.000 1.023 170 T HN 0.343 nan 8.240 nan 0.000 0.533 171 V N 4.920 124.957 119.914 0.206 0.000 2.925 171 V HA 0.732 4.874 4.120 0.036 0.000 0.311 171 V C -0.989 175.229 176.094 0.206 0.000 1.104 171 V CA -1.167 61.232 62.300 0.166 0.000 0.954 171 V CB 2.234 34.139 31.823 0.135 0.000 1.022 171 V HN 0.948 nan 8.190 nan 0.000 0.427 172 M N 6.088 125.807 119.600 0.197 0.000 2.243 172 M HA 0.641 5.143 4.480 0.036 0.000 0.324 172 M C -2.002 174.429 176.300 0.218 0.000 1.031 172 M CA -0.621 54.820 55.300 0.234 0.000 0.949 172 M CB 1.512 34.281 32.600 0.282 0.000 1.615 172 M HN 0.628 nan 8.290 nan 0.000 0.430 173 L N 3.722 125.060 121.223 0.192 0.000 2.275 173 L HA 0.450 4.812 4.340 0.036 0.000 0.288 173 L C 0.236 177.150 176.870 0.074 0.000 1.046 173 L CA -0.076 54.839 54.840 0.124 0.000 0.805 173 L CB 1.714 43.824 42.059 0.087 0.000 1.193 173 L HN 0.692 nan 8.230 nan 0.000 0.426 174 S N 3.579 119.277 115.700 -0.003 0.000 2.589 174 S HA 0.265 4.757 4.470 0.036 0.000 0.265 174 S C -2.241 172.141 174.600 -0.365 0.000 1.342 174 S CA -0.806 57.211 58.200 -0.305 0.000 1.005 174 S CB 0.351 63.458 63.200 -0.154 0.000 0.909 174 S HN 0.382 nan 8.310 nan 0.000 0.555 175 P HA 0.171 nan 4.420 nan 0.000 0.268 175 P C -0.350 176.823 177.300 -0.213 0.000 1.208 175 P CA 0.088 62.967 63.100 -0.368 0.000 0.777 175 P CB 0.204 31.646 31.700 -0.430 0.000 0.875 176 R N -0.394 120.018 120.500 -0.145 0.000 3.158 176 R HA -0.143 4.219 4.340 0.036 0.000 0.244 176 R C 0.057 176.318 176.300 -0.066 0.000 0.900 176 R CA 1.114 57.159 56.100 -0.091 0.000 0.618 176 R CB -1.980 28.263 30.300 -0.095 0.000 1.061 176 R HN 0.719 nan 8.270 nan 0.000 0.471 177 S N -1.345 114.326 115.700 -0.048 0.000 2.840 177 S HA 0.770 5.262 4.470 0.036 0.000 0.307 177 S C -1.012 173.590 174.600 0.004 0.000 1.180 177 S CA -0.606 57.580 58.200 -0.023 0.000 0.846 177 S CB 2.468 65.652 63.200 -0.028 0.000 1.233 177 S HN 0.351 nan 8.310 nan 0.000 0.548 178 E N -0.353 119.857 120.200 0.018 0.000 2.375 178 E HA 0.616 4.988 4.350 0.036 0.000 0.280 178 E C -1.565 175.061 176.600 0.043 0.000 0.972 178 E CA -0.870 55.550 56.400 0.035 0.000 0.782 178 E CB 1.668 31.388 29.700 0.034 0.000 1.229 178 E HN 0.712 nan 8.360 nan 0.000 0.439 179 Q N 0.597 120.432 119.800 0.058 0.000 2.456 179 Q HA 0.429 4.791 4.340 0.036 0.000 0.284 179 Q C -1.472 174.573 176.000 0.074 0.000 1.061 179 Q CA -0.753 55.088 55.803 0.063 0.000 0.799 179 Q CB 2.892 31.674 28.738 0.073 0.000 1.445 179 Q HN 0.651 nan 8.270 nan 0.000 0.411 180 T N 1.173 115.766 114.554 0.065 0.000 2.824 180 T HA 0.561 4.933 4.350 0.036 0.000 0.280 180 T C -1.005 173.739 174.700 0.074 0.000 0.995 180 T CA -0.417 61.727 62.100 0.072 0.000 1.009 180 T CB 1.123 70.018 68.868 0.046 0.000 0.955 180 T HN 0.291 nan 8.240 nan 0.000 0.452 181 V N 2.577 122.557 119.914 0.111 0.000 2.540 181 V HA 0.691 4.833 4.120 0.036 0.000 0.302 181 V C 0.426 176.584 176.094 0.106 0.000 1.035 181 V CA -1.261 61.100 62.300 0.102 0.000 0.873 181 V CB 1.484 33.422 31.823 0.191 0.000 0.992 181 V HN 1.029 nan 8.190 nan 0.000 0.428 182 K N 1.699 122.125 120.400 0.043 0.000 2.368 182 K HA 0.683 5.024 4.320 0.036 0.000 0.282 182 K C 0.112 176.774 176.600 0.103 0.000 1.035 182 K CA 0.411 56.722 56.287 0.040 0.000 0.973 182 K CB 1.047 33.549 32.500 0.003 0.000 0.957 182 K HN 0.984 nan 8.250 nan 0.000 0.474 183 S N 0.005 115.774 115.700 0.115 0.000 2.552 183 S HA 0.705 5.197 4.470 0.036 0.000 0.272 183 S C -0.865 173.760 174.600 0.042 0.000 1.150 183 S CA -0.010 58.309 58.200 0.197 0.000 0.849 183 S CB 1.147 64.620 63.200 0.454 0.000 1.113 183 S HN 1.613 nan 8.310 nan 0.000 0.458 184 A N 2.905 125.701 122.820 -0.040 0.000 2.313 184 A HA 0.512 4.854 4.320 0.036 0.000 0.261 184 A C 0.359 177.636 177.584 -0.511 0.000 1.090 184 A CA -0.467 51.402 52.037 -0.281 0.000 0.807 184 A CB 0.076 18.876 19.000 -0.333 0.000 1.055 184 A HN 0.823 nan 8.150 nan 0.000 0.492 185 N N -0.072 118.370 118.700 -0.430 0.000 2.530 185 N HA 0.277 5.039 4.740 0.036 0.000 0.273 185 N C -1.735 173.531 175.510 -0.408 0.000 1.173 185 N CA 0.434 53.303 53.050 -0.302 0.000 0.967 185 N CB 0.309 38.689 38.487 -0.178 0.000 1.109 185 N HN 0.484 nan 8.380 nan 0.000 0.453 186 Y N 1.891 122.334 120.300 0.238 0.000 2.361 186 Y HA 0.221 4.793 4.550 0.036 0.000 0.337 186 Y C 1.433 177.421 175.900 0.147 0.000 0.965 186 Y CA -0.872 57.330 58.100 0.170 0.000 1.091 186 Y CB 1.428 39.980 38.460 0.153 0.000 1.182 186 Y HN 0.585 nan 8.280 nan 0.000 0.450 187 N N 1.164 120.019 118.700 0.259 0.000 2.018 187 N HA -0.169 4.593 4.740 0.036 0.000 0.196 187 N C 0.218 175.826 175.510 0.163 0.000 1.043 187 N CA 1.803 54.957 53.050 0.173 0.000 0.856 187 N CB 0.159 38.731 38.487 0.140 0.000 1.042 187 N HN 0.702 nan 8.380 nan 0.000 0.423 188 T N 0.448 115.106 114.554 0.173 0.000 3.250 188 T HA 0.401 4.772 4.350 0.036 0.000 0.391 188 T C -2.814 171.929 174.700 0.071 0.000 1.502 188 T CA -1.847 60.307 62.100 0.090 0.000 1.320 188 T CB 1.662 70.570 68.868 0.066 0.000 1.102 188 T HN 0.074 nan 8.240 nan 0.000 0.610 189 P HA 0.173 nan 4.420 nan 0.000 0.268 189 P C -1.177 176.044 177.300 -0.132 0.000 1.205 189 P CA -0.225 62.856 63.100 -0.031 0.000 0.771 189 P CB 0.508 32.105 31.700 -0.171 0.000 0.858 190 Y N 1.714 121.924 120.300 -0.150 0.000 2.393 190 Y HA 0.546 5.118 4.550 0.036 0.000 0.341 190 Y C 0.495 176.297 175.900 -0.164 0.000 0.988 190 Y CA -0.733 57.326 58.100 -0.067 0.000 1.078 190 Y CB 2.022 40.423 38.460 -0.098 0.000 1.203 190 Y HN 0.242 nan 8.280 nan 0.000 0.453 191 L N 2.357 123.627 121.223 0.077 0.000 2.386 191 L HA 0.731 5.093 4.340 0.036 0.000 0.271 191 L C -0.676 176.221 176.870 0.044 0.000 0.993 191 L CA -0.385 54.422 54.840 -0.054 0.000 0.819 191 L CB 1.777 43.761 42.059 -0.124 0.000 1.294 191 L HN 0.618 nan 8.230 nan 0.000 0.414 192 S N 2.872 118.537 115.700 -0.059 0.000 2.503 192 S HA 0.737 5.229 4.470 0.036 0.000 0.301 192 S C -1.178 173.436 174.600 0.022 0.000 1.087 192 S CA -0.382 57.786 58.200 -0.054 0.000 1.042 192 S CB 1.088 64.217 63.200 -0.117 0.000 1.043 192 S HN 0.564 nan 8.310 nan 0.000 0.489 193 Y N 1.392 121.663 120.300 -0.048 0.000 2.644 193 Y HA 0.766 5.337 4.550 0.036 0.000 0.338 193 Y C -1.258 174.630 175.900 -0.019 0.000 1.119 193 Y CA -1.457 56.627 58.100 -0.027 0.000 1.060 193 Y CB 0.760 39.196 38.460 -0.040 0.000 1.294 193 Y HN 0.467 nan 8.280 nan 0.000 0.472 194 I N 3.538 124.202 120.570 0.158 0.000 2.321 194 I HA 0.295 4.487 4.170 0.036 0.000 0.291 194 I C -0.707 175.511 176.117 0.167 0.000 0.998 194 I CA -0.762 60.581 61.300 0.072 0.000 1.227 194 I CB 1.220 39.287 38.000 0.112 0.000 1.368 194 I HN 0.767 nan 8.210 nan 0.000 0.466 195 N N 3.845 122.581 118.700 0.060 0.000 2.418 195 N HA 0.142 4.903 4.740 0.036 0.000 0.283 195 N C 0.369 175.844 175.510 -0.058 0.000 1.267 195 N CA -0.551 52.527 53.050 0.046 0.000 0.975 195 N CB 0.391 38.900 38.487 0.037 0.000 1.167 195 N HN 0.354 nan 8.380 nan 0.000 0.581 196 D N -1.270 118.966 120.400 -0.273 0.000 2.228 196 D HA -0.173 4.489 4.640 0.036 0.000 0.203 196 D C 0.732 176.767 176.300 -0.442 0.000 0.988 196 D CA 1.552 55.314 54.000 -0.397 0.000 0.864 196 D CB -0.309 40.086 40.800 -0.675 0.000 0.928 196 D HN 0.613 nan 8.370 nan 0.000 0.469 197 Y N -1.035 119.301 120.300 0.060 0.000 2.457 197 Y HA 0.340 4.911 4.550 0.036 0.000 0.263 197 Y C 1.890 177.807 175.900 0.028 0.000 1.164 197 Y CA 0.078 58.199 58.100 0.035 0.000 1.274 197 Y CB 0.456 38.921 38.460 0.008 0.000 1.097 197 Y HN -0.016 nan 8.280 nan 0.000 0.523 198 G N 0.142 109.006 108.800 0.107 0.000 2.141 198 G HA2 -0.206 3.776 3.960 0.036 0.000 0.242 198 G HA3 -0.206 3.776 3.960 0.036 0.000 0.242 198 G C 0.553 175.487 174.900 0.057 0.000 0.982 198 G CA -0.177 44.971 45.100 0.081 0.000 0.662 198 G HN 0.723 nan 8.290 nan 0.000 0.527 199 G N -0.842 107.995 108.800 0.061 0.000 2.504 199 G HA2 0.605 4.587 3.960 0.036 0.000 0.288 199 G HA3 0.605 4.587 3.960 0.036 0.000 0.288 199 G C 0.084 174.928 174.900 -0.094 0.000 1.182 199 G CA -0.855 44.243 45.100 -0.002 0.000 0.894 199 G HN 0.414 nan 8.290 nan 0.000 0.521 200 R N 1.335 121.748 120.500 -0.144 0.000 2.651 200 R HA 0.238 4.600 4.340 0.036 0.000 0.282 200 R C -2.543 173.567 176.300 -0.316 0.000 1.565 200 R CA -1.126 54.834 56.100 -0.233 0.000 1.661 200 R CB 1.403 31.624 30.300 -0.132 0.000 1.189 200 R HN 0.348 nan 8.270 nan 0.000 0.621 201 P HA 0.058 nan 4.420 nan 0.000 0.271 201 P C -0.529 176.552 177.300 -0.365 0.000 1.233 201 P CA -0.316 62.529 63.100 -0.425 0.000 0.789 201 P CB 0.857 32.259 31.700 -0.496 0.000 0.951 202 V N 2.265 122.093 119.914 -0.143 0.000 2.604 202 V HA 0.383 4.525 4.120 0.036 0.000 0.305 202 V C -0.030 176.113 176.094 0.081 0.000 1.043 202 V CA -0.588 61.703 62.300 -0.015 0.000 0.888 202 V CB 1.484 33.315 31.823 0.012 0.000 0.995 202 V HN 0.329 nan 8.190 nan 0.000 0.429 203 L N 2.898 124.218 121.223 0.160 0.000 2.329 203 L HA 0.579 4.941 4.340 0.036 0.000 0.279 203 L C 0.241 177.162 176.870 0.085 0.000 1.014 203 L CA -0.281 54.632 54.840 0.121 0.000 0.814 203 L CB 2.034 44.202 42.059 0.181 0.000 1.257 203 L HN 0.661 nan 8.230 nan 0.000 0.424 204 S N 2.296 117.924 115.700 -0.121 0.000 2.438 204 S HA 0.606 5.098 4.470 0.036 0.000 0.293 204 S C -0.722 173.663 174.600 -0.359 0.000 1.141 204 S CA -0.423 57.550 58.200 -0.378 0.000 1.080 204 S CB 0.111 63.116 63.200 -0.325 0.000 0.978 204 S HN 0.282 nan 8.310 nan 0.000 0.479 205 F N 4.146 123.847 119.950 -0.415 0.000 2.470 205 F HA 0.634 5.183 4.527 0.036 0.000 0.329 205 F C 0.306 175.985 175.800 -0.201 0.000 1.072 205 F CA -1.039 56.815 58.000 -0.243 0.000 0.989 205 F CB 1.260 40.140 39.000 -0.200 0.000 1.193 205 F HN 0.331 nan 8.300 nan 0.000 0.481 206 I N 2.048 122.646 120.570 0.048 0.000 2.498 206 I HA 0.314 4.506 4.170 0.036 0.000 0.290 206 I C -0.711 175.455 176.117 0.081 0.000 1.032 206 I CA -0.699 60.619 61.300 0.030 0.000 1.073 206 I CB 1.435 39.425 38.000 -0.018 0.000 1.251 206 I HN 0.508 nan 8.210 nan 0.000 0.426 207 c N 4.587 123.237 118.600 0.083 0.000 2.399 207 c HA 0.546 5.138 4.570 0.036 0.000 0.348 207 c C 0.543 174.674 174.090 0.068 0.000 1.183 207 c CA -0.656 55.731 56.329 0.096 0.000 2.023 207 c CB 1.423 44.006 42.510 0.121 0.000 2.361 207 c HN 0.784 nan 8.230 nan 0.000 0.521 208 N N 0.105 118.844 118.700 0.066 0.000 2.607 208 N HA 0.442 5.203 4.740 0.036 0.000 0.271 208 N C 0.251 175.790 175.510 0.048 0.000 1.142 208 N CA 1.028 54.106 53.050 0.047 0.000 0.810 208 N CB 1.021 39.531 38.487 0.038 0.000 1.306 208 N HN 1.175 nan 8.380 nan 0.000 0.536 209 G N 2.417 111.243 108.800 0.044 0.000 2.536 209 G HA2 -0.293 3.689 3.960 0.036 0.000 0.277 209 G HA3 -0.293 3.689 3.960 0.036 0.000 0.277 209 G C 0.453 175.382 174.900 0.047 0.000 1.155 209 G CA 0.397 45.519 45.100 0.037 0.000 0.960 209 G HN 0.487 nan 8.290 nan 0.000 0.544 210 S N 0.553 116.279 115.700 0.044 0.000 2.556 210 S HA 0.271 4.763 4.470 0.036 0.000 0.216 210 S C 0.973 175.628 174.600 0.090 0.000 0.970 210 S CA 0.538 58.769 58.200 0.051 0.000 0.912 210 S CB 0.218 63.431 63.200 0.021 0.000 0.790 210 S HN 0.622 nan 8.310 nan 0.000 0.504 211 R N 1.210 121.762 120.500 0.087 0.000 2.295 211 R HA 0.464 4.826 4.340 0.036 0.000 0.324 211 R C -1.499 174.873 176.300 0.120 0.000 0.968 211 R CA -0.257 55.903 56.100 0.101 0.000 0.837 211 R CB 0.422 30.765 30.300 0.073 0.000 1.133 211 R HN 0.187 nan 8.270 nan 0.000 0.450 212 c N 2.983 121.675 118.600 0.153 0.000 2.417 212 c HA 0.705 5.296 4.570 0.036 0.000 0.324 212 c C -0.230 174.042 174.090 0.304 0.000 1.240 212 c CA -0.722 55.725 56.329 0.197 0.000 1.632 212 c CB 1.081 43.693 42.510 0.171 0.000 2.241 212 c HN 0.928 nan 8.230 nan 0.000 0.499 213 S N 0.996 116.853 115.700 0.261 0.000 2.627 213 S HA 0.743 5.234 4.470 0.036 0.000 0.283 213 S C -0.865 173.589 174.600 -0.244 0.000 1.127 213 S CA -0.678 57.601 58.200 0.130 0.000 0.863 213 S CB 0.731 63.950 63.200 0.030 0.000 1.121 213 S HN 0.540 nan 8.310 nan 0.000 0.479 214 V N 2.756 122.256 119.914 -0.691 0.000 2.673 214 V HA 0.111 4.253 4.120 0.036 0.000 0.303 214 V C 0.914 176.761 176.094 -0.411 0.000 1.046 214 V CA -0.110 61.662 62.300 -0.880 0.000 1.126 214 V CB 0.068 31.432 31.823 -0.765 0.000 0.934 214 V HN 0.782 nan 8.190 nan 0.000 0.487 215 K N 3.961 124.149 120.400 -0.353 0.000 2.504 215 K HA -0.063 4.279 4.320 0.036 0.000 0.278 215 K C 1.319 177.823 176.600 -0.159 0.000 1.025 215 K CA 0.859 57.026 56.287 -0.201 0.000 1.093 215 K CB 0.373 32.769 32.500 -0.173 0.000 0.873 215 K HN 0.836 nan 8.250 nan 0.000 0.483 216 K N 2.809 123.142 120.400 -0.111 0.000 2.062 216 K HA -0.033 4.309 4.320 0.036 0.000 0.205 216 K C 1.160 177.719 176.600 -0.068 0.000 1.051 216 K CA 2.191 58.427 56.287 -0.084 0.000 0.941 216 K CB -0.336 32.128 32.500 -0.060 0.000 0.719 216 K HN 0.860 nan 8.250 nan 0.000 0.440 217 E N 0.000 120.164 120.200 -0.060 0.000 2.725 217 E HA 0.000 4.372 4.350 0.036 0.000 0.291 217 E CA 0.000 nan 56.400 nan 0.000 0.976 217 E CB 0.000 nan 29.700 nan 0.000 0.812 217 E HN 0.000 nan 8.360 nan 0.000 0.440