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 2j0o_1_B DATA FIRST_RESID 39 DATA SEQUENCE HPVSSLTMLN DTLHNIRTTN QALKKELSQK TLTKTSLEEI ALHSSQISMD DATA SEQUENCE VNKSAQLLDI LSRHEYPINK DARELLHSAP KEAELDGDQM ISHRELWAKI DATA SEQUENCE ANSINDINEQ YLKVYEHAVS SYTQMYQDFS AVLSSLAGWI SPGGNDGNSV DATA SEQUENCE KLQVNSLKKA LEELKEKYKD KPLYPANNTV SQEQANKWLT ELGGTIGKVS DATA SEQUENCE QKNGGYVVSI NMTPIDNMLK SLDNLGGNGE VVLDNAKYQA WNAGFSAEDE DATA SEQUENCE TMKNNLQTLV QKYSNANSIF DNLVKVLSST ISSC 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 39 H HA 0.000 nan 4.556 nan 0.000 0.296 39 H C 0.000 175.178 175.328 -0.250 0.000 0.993 39 H CA 0.000 55.949 56.048 -0.166 0.000 1.023 39 H CB 0.000 29.689 29.762 -0.122 0.000 1.292 40 P HA -0.079 nan 4.420 nan 0.000 0.231 40 P C 1.210 178.182 177.300 -0.548 0.000 1.154 40 P CA 0.758 63.563 63.100 -0.491 0.000 0.762 40 P CB -0.027 31.317 31.700 -0.592 0.000 0.790 41 V N -1.039 118.622 119.914 -0.421 0.000 2.649 41 V HA -0.124 3.996 4.120 0.000 0.000 0.248 41 V C 2.225 178.216 176.094 -0.172 0.000 1.054 41 V CA 1.932 64.027 62.300 -0.343 0.000 1.073 41 V CB -1.034 30.670 31.823 -0.198 0.000 0.699 41 V HN 0.204 nan 8.190 nan 0.000 0.463 42 S N 0.121 115.778 115.700 -0.071 0.000 2.387 42 S HA -0.143 4.327 4.470 0.000 0.000 0.226 42 S C 2.169 176.692 174.600 -0.129 0.000 1.026 42 S CA 1.353 59.510 58.200 -0.071 0.000 0.972 42 S CB -0.322 62.856 63.200 -0.036 0.000 0.814 42 S HN 0.514 nan 8.310 nan 0.000 0.477 43 S N 2.025 117.615 115.700 -0.184 0.000 2.370 43 S HA 0.017 4.487 4.470 0.000 0.000 0.226 43 S C 1.739 176.188 174.600 -0.252 0.000 1.033 43 S CA 0.828 58.900 58.200 -0.213 0.000 1.011 43 S CB -0.543 62.494 63.200 -0.272 0.000 0.852 43 S HN 0.360 nan 8.310 nan 0.000 0.457 44 L N 0.741 121.761 121.223 -0.338 0.000 2.079 44 L HA -0.155 4.185 4.340 0.000 0.000 0.210 44 L C 2.746 179.506 176.870 -0.184 0.000 1.081 44 L CA 1.702 56.345 54.840 -0.329 0.000 0.752 44 L CB -0.481 41.318 42.059 -0.433 0.000 0.896 44 L HN 0.405 nan 8.230 nan 0.000 0.433 45 T N -1.776 112.690 114.554 -0.147 0.000 3.035 45 T HA -0.124 4.226 4.350 0.000 0.000 0.259 45 T C 1.768 176.419 174.700 -0.081 0.000 1.078 45 T CA 0.481 62.526 62.100 -0.093 0.000 1.132 45 T CB 0.105 68.935 68.868 -0.063 0.000 0.900 45 T HN 0.188 nan 8.240 nan 0.000 0.480 46 M N 0.246 119.794 119.600 -0.087 0.000 2.254 46 M HA 0.171 4.651 4.480 0.000 0.000 0.265 46 M C 2.022 178.282 176.300 -0.067 0.000 1.066 46 M CA 1.022 56.282 55.300 -0.065 0.000 1.123 46 M CB -0.111 32.451 32.600 -0.063 0.000 1.388 46 M HN 0.280 nan 8.290 nan 0.000 0.425 47 L N -0.100 121.069 121.223 -0.090 0.000 2.141 47 L HA -0.229 4.111 4.340 0.000 0.000 0.209 47 L C 1.900 178.713 176.870 -0.094 0.000 1.094 47 L CA 1.232 56.026 54.840 -0.077 0.000 0.763 47 L CB -0.527 41.483 42.059 -0.082 0.000 0.908 47 L HN 0.364 nan 8.230 nan 0.000 0.437 48 N N 0.265 118.888 118.700 -0.128 0.000 2.188 48 N HA -0.179 4.561 4.740 0.000 0.000 0.184 48 N C 1.372 176.727 175.510 -0.258 0.000 1.018 48 N CA 1.268 54.177 53.050 -0.235 0.000 0.858 48 N CB -0.073 38.284 38.487 -0.216 0.000 0.989 48 N HN 0.359 nan 8.380 nan 0.000 0.426 49 D N -0.451 119.890 120.400 -0.098 0.000 2.084 49 D HA -0.078 4.562 4.640 0.000 0.000 0.196 49 D C 1.615 177.922 176.300 0.012 0.000 0.985 49 D CA 1.276 55.275 54.000 -0.002 0.000 0.826 49 D CB -0.594 40.212 40.800 0.010 0.000 0.978 49 D HN 0.252 nan 8.370 nan 0.000 0.456 50 T N 1.673 116.220 114.554 -0.013 0.000 2.759 50 T HA -0.088 4.262 4.350 0.000 0.000 0.269 50 T C 2.233 176.937 174.700 0.007 0.000 1.042 50 T CA 0.526 62.630 62.100 0.007 0.000 1.140 50 T CB -0.240 68.630 68.868 0.002 0.000 0.864 50 T HN 0.115 nan 8.240 nan 0.000 0.455 51 L N -0.077 121.121 121.223 -0.043 0.000 2.056 51 L HA -0.107 4.233 4.340 0.000 0.000 0.207 51 L C 2.803 179.678 176.870 0.007 0.000 1.078 51 L CA 1.333 56.139 54.840 -0.057 0.000 0.749 51 L CB -0.561 41.422 42.059 -0.127 0.000 0.901 51 L HN 0.293 nan 8.230 nan 0.000 0.433 52 H N -0.376 118.686 119.070 -0.015 0.000 2.387 52 H HA -0.143 4.413 4.556 0.000 0.000 0.299 52 H C 2.159 177.482 175.328 -0.008 0.000 1.090 52 H CA 1.060 57.099 56.048 -0.015 0.000 1.332 52 H CB -0.278 29.478 29.762 -0.010 0.000 1.386 52 H HN 0.274 nan 8.280 nan 0.000 0.516 53 N N 0.853 119.632 118.700 0.132 0.000 2.043 53 N HA -0.116 4.624 4.740 0.000 0.000 0.193 53 N C 2.167 177.718 175.510 0.068 0.000 1.037 53 N CA 0.953 54.052 53.050 0.081 0.000 0.851 53 N CB -0.340 38.188 38.487 0.068 0.000 1.027 53 N HN 0.306 nan 8.380 nan 0.000 0.422 54 I N 0.669 121.281 120.570 0.069 0.000 2.248 54 I HA -0.292 3.878 4.170 0.000 0.000 0.248 54 I C 2.529 178.684 176.117 0.064 0.000 1.107 54 I CA 1.031 62.382 61.300 0.085 0.000 1.373 54 I CB -0.214 37.832 38.000 0.077 0.000 1.055 54 I HN 0.137 nan 8.210 nan 0.000 0.418 55 R N 0.184 120.707 120.500 0.038 0.000 2.075 55 R HA -0.130 4.210 4.340 0.000 0.000 0.232 55 R C 2.414 178.718 176.300 0.008 0.000 1.126 55 R CA 1.955 58.067 56.100 0.020 0.000 0.963 55 R CB -0.316 30.005 30.300 0.035 0.000 0.858 55 R HN 0.260 nan 8.270 nan 0.000 0.435 56 T N -0.231 114.329 114.554 0.010 0.000 2.684 56 T HA -0.148 4.202 4.350 0.000 0.000 0.267 56 T C 1.661 176.332 174.700 -0.049 0.000 1.036 56 T CA 1.990 64.081 62.100 -0.014 0.000 1.148 56 T CB -0.287 68.581 68.868 -0.001 0.000 0.863 56 T HN 0.382 nan 8.240 nan 0.000 0.436 57 T N 1.853 116.381 114.554 -0.042 0.000 2.708 57 T HA -0.118 4.232 4.350 0.000 0.000 0.266 57 T C 2.025 176.623 174.700 -0.170 0.000 1.037 57 T CA 1.269 63.289 62.100 -0.134 0.000 1.146 57 T CB -0.494 68.358 68.868 -0.027 0.000 0.865 57 T HN 0.263 nan 8.240 nan 0.000 0.435 58 N N 1.133 119.818 118.700 -0.024 0.000 2.043 58 N HA -0.144 4.596 4.740 0.000 0.000 0.193 58 N C 2.012 177.498 175.510 -0.040 0.000 1.037 58 N CA 1.462 54.525 53.050 0.023 0.000 0.851 58 N CB -0.350 38.208 38.487 0.119 0.000 1.027 58 N HN 0.534 nan 8.380 nan 0.000 0.422 59 Q N -0.027 119.746 119.800 -0.044 0.000 2.170 59 Q HA -0.094 4.246 4.340 0.000 0.000 0.203 59 Q C 1.640 177.597 176.000 -0.072 0.000 0.976 59 Q CA 1.723 57.498 55.803 -0.047 0.000 0.858 59 Q CB -0.243 28.474 28.738 -0.036 0.000 0.907 59 Q HN 0.373 nan 8.270 nan 0.000 0.433 60 A N 1.208 123.950 122.820 -0.131 0.000 2.066 60 A HA -0.022 4.298 4.320 0.000 0.000 0.218 60 A C 2.046 179.551 177.584 -0.131 0.000 1.157 60 A CA 0.607 52.556 52.037 -0.146 0.000 0.670 60 A CB -0.415 18.432 19.000 -0.255 0.000 0.804 60 A HN 0.486 nan 8.150 nan 0.000 0.453 61 L N -1.255 119.861 121.223 -0.179 0.000 2.270 61 L HA -0.036 4.304 4.340 0.000 0.000 0.210 61 L C 2.328 179.158 176.870 -0.066 0.000 1.104 61 L CA 1.389 56.188 54.840 -0.070 0.000 0.804 61 L CB -0.298 41.713 42.059 -0.080 0.000 0.937 61 L HN 0.443 nan 8.230 nan 0.000 0.450 62 K N 0.606 120.963 120.400 -0.071 0.000 2.002 62 K HA -0.234 4.086 4.320 0.000 0.000 0.209 62 K C 1.984 178.553 176.600 -0.051 0.000 1.048 62 K CA 1.637 57.880 56.287 -0.074 0.000 0.930 62 K CB 0.064 32.533 32.500 -0.052 0.000 0.714 62 K HN 0.010 nan 8.250 nan 0.000 0.438 63 K N 0.471 120.856 120.400 -0.024 0.000 2.228 63 K HA -0.228 4.092 4.320 0.000 0.000 0.205 63 K C 1.940 178.540 176.600 -0.001 0.000 1.045 63 K CA 1.851 58.134 56.287 -0.008 0.000 0.931 63 K CB -0.066 32.438 32.500 0.007 0.000 0.727 63 K HN 0.240 nan 8.250 nan 0.000 0.458 64 E N 0.374 120.576 120.200 0.004 0.000 2.046 64 E HA -0.079 4.271 4.350 0.000 0.000 0.190 64 E C 1.515 178.110 176.600 -0.007 0.000 0.982 64 E CA 0.871 57.280 56.400 0.016 0.000 0.800 64 E CB 0.067 29.793 29.700 0.043 0.000 0.756 64 E HN 0.187 nan 8.360 nan 0.000 0.449 65 L N 0.526 121.714 121.223 -0.057 0.000 2.291 65 L HA -0.037 4.303 4.340 0.000 0.000 0.214 65 L C 2.081 178.927 176.870 -0.040 0.000 1.120 65 L CA 0.873 55.669 54.840 -0.073 0.000 0.799 65 L CB -0.216 41.730 42.059 -0.190 0.000 0.925 65 L HN 0.155 nan 8.230 nan 0.000 0.446 66 S N -1.035 114.644 115.700 -0.034 0.000 2.727 66 S HA 0.004 4.474 4.470 0.000 0.000 0.226 66 S C 0.750 175.344 174.600 -0.010 0.000 0.963 66 S CA -0.080 58.106 58.200 -0.024 0.000 0.950 66 S CB -0.253 62.935 63.200 -0.021 0.000 0.779 66 S HN 0.348 nan 8.310 nan 0.000 0.532 67 Q N 0.509 120.309 119.800 -0.001 0.000 2.221 67 Q HA 0.350 4.690 4.340 0.000 0.000 0.242 67 Q C 0.485 176.493 176.000 0.013 0.000 0.940 67 Q CA -0.458 55.353 55.803 0.012 0.000 0.896 67 Q CB 1.181 29.935 28.738 0.026 0.000 1.226 67 Q HN 0.275 nan 8.270 nan 0.000 0.463 68 K N -0.032 120.380 120.400 0.020 0.000 2.031 68 K HA -0.022 4.299 4.320 0.000 0.000 0.205 68 K C 0.174 176.792 176.600 0.029 0.000 1.049 68 K CA 1.157 57.455 56.287 0.018 0.000 0.939 68 K CB 0.489 33.005 32.500 0.027 0.000 0.717 68 K HN 0.509 nan 8.250 nan 0.000 0.438 69 T N 1.244 115.835 114.554 0.062 0.000 3.523 69 T HA 0.262 4.612 4.350 0.000 0.000 0.265 69 T C -0.886 173.879 174.700 0.109 0.000 0.986 69 T CA -0.757 61.406 62.100 0.106 0.000 1.616 69 T CB 0.145 69.113 68.868 0.167 0.000 0.803 69 T HN -0.061 nan 8.240 nan 0.000 0.603 70 L N 0.677 121.957 121.223 0.095 0.000 2.742 70 L HA -0.011 4.329 4.340 0.000 0.000 0.297 70 L C 1.836 178.762 176.870 0.094 0.000 1.238 70 L CA 0.458 55.352 54.840 0.090 0.000 0.895 70 L CB -0.339 41.777 42.059 0.095 0.000 1.166 70 L HN 0.398 nan 8.230 nan 0.000 0.494 71 T N 0.720 115.318 114.554 0.074 0.000 2.942 71 T HA -0.081 4.269 4.350 0.000 0.000 0.265 71 T C 1.428 176.163 174.700 0.059 0.000 1.062 71 T CA 1.111 63.249 62.100 0.064 0.000 1.139 71 T CB -0.132 68.765 68.868 0.048 0.000 0.883 71 T HN 0.773 nan 8.240 nan 0.000 0.468 72 K N -0.673 119.763 120.400 0.060 0.000 3.464 72 K HA -0.146 4.174 4.320 0.000 0.000 0.286 72 K C 0.976 177.599 176.600 0.039 0.000 1.352 72 K CA 1.372 57.691 56.287 0.054 0.000 0.928 72 K CB -1.780 30.753 32.500 0.054 0.000 1.424 72 K HN 0.280 nan 8.250 nan 0.000 0.484 73 T N -1.805 112.770 114.554 0.036 0.000 2.969 73 T HA 0.229 4.579 4.350 0.000 0.000 0.250 73 T C 0.943 175.657 174.700 0.024 0.000 1.021 73 T CA 0.848 62.963 62.100 0.024 0.000 1.003 73 T CB 0.168 69.049 68.868 0.023 0.000 1.040 73 T HN 0.295 nan 8.240 nan 0.000 0.492 74 S N -0.384 115.338 115.700 0.037 0.000 2.512 74 S HA 0.265 4.735 4.470 0.000 0.000 0.216 74 S C 1.483 176.118 174.600 0.058 0.000 1.006 74 S CA -0.122 58.104 58.200 0.044 0.000 0.915 74 S CB -0.040 63.191 63.200 0.051 0.000 0.824 74 S HN 0.272 nan 8.310 nan 0.000 0.497 75 L N 1.873 123.133 121.223 0.062 0.000 2.145 75 L HA 0.348 4.688 4.340 0.000 0.000 0.201 75 L C 2.375 179.282 176.870 0.062 0.000 1.075 75 L CA 1.470 56.358 54.840 0.080 0.000 0.773 75 L CB -0.734 41.376 42.059 0.084 0.000 0.936 75 L HN 0.119 nan 8.230 nan 0.000 0.451 76 E N -0.016 120.207 120.200 0.039 0.000 2.130 76 E HA -0.227 4.123 4.350 0.000 0.000 0.196 76 E C 2.092 178.684 176.600 -0.013 0.000 0.998 76 E CA 0.905 57.316 56.400 0.019 0.000 0.806 76 E CB -0.161 29.544 29.700 0.007 0.000 0.738 76 E HN 0.358 nan 8.360 nan 0.000 0.459 77 E N 0.275 120.457 120.200 -0.030 0.000 2.085 77 E HA -0.124 4.226 4.350 0.000 0.000 0.194 77 E C 2.299 178.826 176.600 -0.122 0.000 0.994 77 E CA 0.584 56.914 56.400 -0.118 0.000 0.801 77 E CB -0.208 29.451 29.700 -0.068 0.000 0.743 77 E HN 0.359 nan 8.360 nan 0.000 0.453 78 I N 0.535 121.127 120.570 0.038 0.000 2.233 78 I HA -0.222 3.949 4.170 0.000 0.000 0.243 78 I C 2.464 178.665 176.117 0.140 0.000 1.093 78 I CA 0.899 62.285 61.300 0.144 0.000 1.380 78 I CB -0.458 37.665 38.000 0.205 0.000 1.067 78 I HN -0.007 nan 8.210 nan 0.000 0.413 79 A N 1.045 123.924 122.820 0.099 0.000 1.948 79 A HA -0.217 4.103 4.320 0.000 0.000 0.220 79 A C 2.104 179.730 177.584 0.071 0.000 1.177 79 A CA 1.713 53.803 52.037 0.089 0.000 0.636 79 A CB -0.643 18.397 19.000 0.067 0.000 0.815 79 A HN 0.315 nan 8.150 nan 0.000 0.449 80 L N -1.211 120.026 121.223 0.023 0.000 2.131 80 L HA -0.042 4.298 4.340 0.000 0.000 0.206 80 L C 2.183 179.100 176.870 0.079 0.000 1.087 80 L CA 1.839 56.684 54.840 0.009 0.000 0.767 80 L CB -1.683 40.335 42.059 -0.070 0.000 0.917 80 L HN 0.557 nan 8.230 nan 0.000 0.441 81 H N -1.887 117.224 119.070 0.070 0.000 2.395 81 H HA -0.104 4.453 4.556 0.000 0.000 0.299 81 H C 2.431 177.810 175.328 0.085 0.000 1.070 81 H CA 1.079 57.171 56.048 0.073 0.000 1.356 81 H CB 0.424 30.228 29.762 0.070 0.000 1.401 81 H HN 0.275 nan 8.280 nan 0.000 0.524 82 S N 0.209 116.042 115.700 0.222 0.000 2.345 82 S HA -0.194 4.276 4.470 0.000 0.000 0.220 82 S C 2.498 177.168 174.600 0.117 0.000 1.031 82 S CA 1.434 59.730 58.200 0.160 0.000 0.996 82 S CB -0.405 62.887 63.200 0.154 0.000 0.882 82 S HN 0.546 nan 8.310 nan 0.000 0.445 83 S N 0.505 116.267 115.700 0.104 0.000 2.400 83 S HA -0.190 4.280 4.470 0.000 0.000 0.232 83 S C 2.020 176.672 174.600 0.087 0.000 1.025 83 S CA 1.577 59.825 58.200 0.080 0.000 0.993 83 S CB -0.816 62.423 63.200 0.065 0.000 0.808 83 S HN 0.556 nan 8.310 nan 0.000 0.478 84 Q N 1.429 121.296 119.800 0.111 0.000 2.046 84 Q HA 0.139 4.479 4.340 0.000 0.000 0.200 84 Q C 1.976 178.044 176.000 0.113 0.000 0.975 84 Q CA 1.829 57.700 55.803 0.113 0.000 0.836 84 Q CB -0.685 28.141 28.738 0.146 0.000 0.896 84 Q HN 0.723 nan 8.270 nan 0.000 0.428 85 I N -0.147 120.500 120.570 0.129 0.000 2.361 85 I HA -0.265 3.905 4.170 0.000 0.000 0.251 85 I C 1.926 178.121 176.117 0.131 0.000 1.133 85 I CA 1.158 62.547 61.300 0.148 0.000 1.413 85 I CB -0.190 37.906 38.000 0.159 0.000 1.073 85 I HN 0.127 nan 8.210 nan 0.000 0.424 86 S N 0.166 115.923 115.700 0.096 0.000 2.406 86 S HA -0.078 4.393 4.470 0.000 0.000 0.228 86 S C 1.978 176.623 174.600 0.075 0.000 1.020 86 S CA 1.066 59.313 58.200 0.078 0.000 0.965 86 S CB -0.070 63.164 63.200 0.057 0.000 0.798 86 S HN 0.353 nan 8.310 nan 0.000 0.488 87 M N 1.100 120.744 119.600 0.074 0.000 2.099 87 M HA -0.110 4.370 4.480 0.000 0.000 0.262 87 M C 1.453 177.793 176.300 0.066 0.000 1.067 87 M CA 1.309 56.646 55.300 0.063 0.000 1.124 87 M CB -0.362 32.273 32.600 0.059 0.000 1.353 87 M HN 0.156 nan 8.290 nan 0.000 0.410 88 D N -0.286 120.162 120.400 0.081 0.000 2.144 88 D HA -0.147 4.493 4.640 0.000 0.000 0.200 88 D C 1.923 178.275 176.300 0.086 0.000 0.978 88 D CA 1.123 55.170 54.000 0.078 0.000 0.833 88 D CB -0.519 40.334 40.800 0.087 0.000 0.961 88 D HN 0.245 nan 8.370 nan 0.000 0.470 89 V N 1.662 121.646 119.914 0.117 0.000 2.332 89 V HA -0.247 3.873 4.120 0.000 0.000 0.248 89 V C 1.605 177.754 176.094 0.090 0.000 1.055 89 V CA 1.856 64.234 62.300 0.130 0.000 1.038 89 V CB -0.316 31.611 31.823 0.174 0.000 0.651 89 V HN 0.040 nan 8.190 nan 0.000 0.450 90 N N 0.393 119.138 118.700 0.074 0.000 2.216 90 N HA -0.143 4.597 4.740 0.000 0.000 0.183 90 N C 1.806 177.343 175.510 0.044 0.000 1.017 90 N CA 1.721 54.804 53.050 0.055 0.000 0.861 90 N CB -0.464 38.051 38.487 0.047 0.000 0.986 90 N HN 0.615 nan 8.380 nan 0.000 0.428 91 K N 0.645 121.071 120.400 0.043 0.000 2.097 91 K HA 0.039 4.359 4.320 0.000 0.000 0.206 91 K C 1.838 178.451 176.600 0.022 0.000 1.049 91 K CA 1.030 57.334 56.287 0.029 0.000 0.933 91 K CB 0.129 32.647 32.500 0.029 0.000 0.717 91 K HN -0.005 nan 8.250 nan 0.000 0.442 92 S N 0.490 116.210 115.700 0.034 0.000 2.345 92 S HA -0.085 4.385 4.470 0.000 0.000 0.219 92 S C 2.035 176.656 174.600 0.035 0.000 1.031 92 S CA 1.012 59.230 58.200 0.030 0.000 0.984 92 S CB -0.265 62.963 63.200 0.047 0.000 0.874 92 S HN 0.507 nan 8.310 nan 0.000 0.451 93 A N 1.291 124.142 122.820 0.051 0.000 1.948 93 A HA -0.264 4.056 4.320 0.000 0.000 0.220 93 A C 2.086 179.692 177.584 0.035 0.000 1.177 93 A CA 1.853 53.922 52.037 0.054 0.000 0.636 93 A CB -0.707 18.328 19.000 0.059 0.000 0.815 93 A HN 0.547 nan 8.150 nan 0.000 0.449 94 Q N -0.713 119.100 119.800 0.022 0.000 2.046 94 Q HA -0.055 4.285 4.340 0.000 0.000 0.200 94 Q C 2.085 178.079 176.000 -0.011 0.000 0.975 94 Q CA 1.559 57.368 55.803 0.010 0.000 0.836 94 Q CB -0.273 28.469 28.738 0.007 0.000 0.896 94 Q HN 0.717 nan 8.270 nan 0.000 0.428 95 L N -0.378 120.828 121.223 -0.028 0.000 2.027 95 L HA -0.174 4.166 4.340 0.000 0.000 0.206 95 L C 2.108 178.913 176.870 -0.109 0.000 1.074 95 L CA 0.426 55.220 54.840 -0.077 0.000 0.745 95 L CB -0.458 41.548 42.059 -0.089 0.000 0.898 95 L HN 0.235 nan 8.230 nan 0.000 0.433 96 L N 0.374 121.566 121.223 -0.052 0.000 2.129 96 L HA -0.277 4.064 4.340 0.000 0.000 0.212 96 L C 2.124 178.990 176.870 -0.007 0.000 1.087 96 L CA 1.843 56.675 54.840 -0.012 0.000 0.757 96 L CB -0.957 41.172 42.059 0.116 0.000 0.896 96 L HN 0.337 nan 8.230 nan 0.000 0.434 97 D N -0.953 119.451 120.400 0.006 0.000 2.117 97 D HA -0.172 4.468 4.640 0.000 0.000 0.198 97 D C 2.290 178.595 176.300 0.008 0.000 0.982 97 D CA 1.107 55.121 54.000 0.024 0.000 0.828 97 D CB 0.021 40.837 40.800 0.027 0.000 0.967 97 D HN 0.376 nan 8.370 nan 0.000 0.464 98 I N -0.169 120.392 120.570 -0.014 0.000 2.179 98 I HA -0.228 3.942 4.170 0.000 0.000 0.242 98 I C 2.056 178.207 176.117 0.057 0.000 1.088 98 I CA 0.372 61.703 61.300 0.052 0.000 1.357 98 I CB -0.123 37.871 38.000 -0.009 0.000 1.051 98 I HN 0.140 nan 8.210 nan 0.000 0.409 99 L N 0.118 121.202 121.223 -0.232 0.000 2.079 99 L HA -0.246 4.094 4.340 0.000 0.000 0.210 99 L C 2.702 179.399 176.870 -0.288 0.000 1.081 99 L CA 1.668 56.200 54.840 -0.513 0.000 0.752 99 L CB -1.423 39.857 42.059 -1.298 0.000 0.896 99 L HN 0.201 nan 8.230 nan 0.000 0.433 100 S N -0.977 114.666 115.700 -0.095 0.000 2.343 100 S HA -0.168 4.302 4.470 0.000 0.000 0.219 100 S C 2.146 176.810 174.600 0.106 0.000 1.033 100 S CA 0.931 59.211 58.200 0.133 0.000 1.014 100 S CB -0.011 63.289 63.200 0.166 0.000 0.915 100 S HN 0.341 nan 8.310 nan 0.000 0.435 101 R N -0.280 120.244 120.500 0.039 0.000 2.103 101 R HA -0.115 4.225 4.340 0.000 0.000 0.242 101 R C 1.800 178.038 176.300 -0.104 0.000 1.142 101 R CA 1.846 57.913 56.100 -0.054 0.000 0.960 101 R CB -0.668 29.547 30.300 -0.141 0.000 0.858 101 R HN 0.598 nan 8.270 nan 0.000 0.439 102 H N 0.941 120.019 119.070 0.014 0.000 2.556 102 H HA 0.032 4.588 4.556 0.000 0.000 0.268 102 H C -0.002 175.376 175.328 0.085 0.000 0.996 102 H CA 0.375 56.444 56.048 0.035 0.000 1.157 102 H CB -0.101 29.670 29.762 0.014 0.000 1.355 102 H HN 0.223 nan 8.280 nan 0.000 0.597 103 E N -1.202 119.120 120.200 0.203 0.000 2.294 103 E HA -0.344 4.007 4.350 0.000 0.000 0.228 103 E C -0.827 175.973 176.600 0.335 0.000 1.253 103 E CA 0.247 56.815 56.400 0.281 0.000 0.716 103 E CB -2.425 27.397 29.700 0.203 0.000 1.184 103 E HN 0.603 nan 8.360 nan 0.000 0.374 104 Y N 1.954 122.345 120.300 0.151 0.000 2.729 104 Y HA 0.033 4.583 4.550 0.000 0.000 0.331 104 Y C -1.536 174.468 175.900 0.173 0.000 1.208 104 Y CA -1.164 56.989 58.100 0.088 0.000 1.521 104 Y CB 0.651 39.026 38.460 -0.141 0.000 1.233 104 Y HN 0.073 nan 8.280 nan 0.000 0.539 105 P HA 0.078 nan 4.420 nan 0.000 0.269 105 P C -0.824 176.154 177.300 -0.537 0.000 1.209 105 P CA 0.403 62.853 63.100 -1.083 0.000 0.776 105 P CB 1.037 32.380 31.700 -0.595 0.000 0.876 106 I N 1.996 122.172 120.570 -0.657 0.000 2.495 106 I HA 0.182 4.352 4.170 0.000 0.000 0.277 106 I C 0.911 176.948 176.117 -0.134 0.000 1.045 106 I CA -0.963 60.197 61.300 -0.233 0.000 1.135 106 I CB 0.576 38.381 38.000 -0.324 0.000 1.241 106 I HN 0.303 nan 8.210 nan 0.000 0.469 107 N N 5.880 124.530 118.700 -0.084 0.000 2.178 107 N HA -0.126 4.614 4.740 0.000 0.000 0.220 107 N C 0.737 176.230 175.510 -0.029 0.000 1.292 107 N CA 0.022 53.050 53.050 -0.037 0.000 0.871 107 N CB 1.371 39.844 38.487 -0.024 0.000 1.085 107 N HN 0.599 nan 8.380 nan 0.000 0.438 108 K N 0.016 120.410 120.400 -0.010 0.000 2.057 108 K HA -0.170 4.150 4.320 0.000 0.000 0.207 108 K C 0.742 177.331 176.600 -0.018 0.000 1.049 108 K CA 1.601 57.882 56.287 -0.010 0.000 0.931 108 K CB -0.039 32.462 32.500 0.003 0.000 0.714 108 K HN 0.461 nan 8.250 nan 0.000 0.440 109 D N 0.450 120.842 120.400 -0.013 0.000 2.084 109 D HA -0.167 4.473 4.640 0.000 0.000 0.194 109 D C 1.812 178.096 176.300 -0.027 0.000 0.990 109 D CA 1.478 55.471 54.000 -0.011 0.000 0.826 109 D CB -0.412 40.385 40.800 -0.004 0.000 0.971 109 D HN 0.280 nan 8.370 nan 0.000 0.453 110 A N 1.017 123.815 122.820 -0.036 0.000 1.978 110 A HA -0.212 4.108 4.320 0.000 0.000 0.220 110 A C 2.198 179.723 177.584 -0.099 0.000 1.170 110 A CA 1.359 53.362 52.037 -0.056 0.000 0.636 110 A CB -0.454 18.515 19.000 -0.051 0.000 0.810 110 A HN 0.114 nan 8.150 nan 0.000 0.448 111 R N -1.001 119.436 120.500 -0.105 0.000 2.073 111 R HA -0.092 4.248 4.340 0.000 0.000 0.229 111 R C 2.124 178.320 176.300 -0.175 0.000 1.120 111 R CA 1.430 57.441 56.100 -0.149 0.000 0.967 111 R CB -0.265 29.964 30.300 -0.118 0.000 0.862 111 R HN 0.615 nan 8.270 nan 0.000 0.436 112 E N 0.446 120.587 120.200 -0.098 0.000 2.160 112 E HA -0.189 4.161 4.350 0.000 0.000 0.195 112 E C 1.635 178.214 176.600 -0.036 0.000 0.991 112 E CA 0.877 57.255 56.400 -0.037 0.000 0.810 112 E CB 0.012 29.743 29.700 0.051 0.000 0.742 112 E HN 0.060 nan 8.360 nan 0.000 0.466 113 L N -0.056 121.134 121.223 -0.056 0.000 2.131 113 L HA -0.176 4.164 4.340 0.000 0.000 0.210 113 L C 1.719 178.549 176.870 -0.066 0.000 1.092 113 L CA 1.075 55.892 54.840 -0.039 0.000 0.759 113 L CB -0.432 41.600 42.059 -0.044 0.000 0.903 113 L HN 0.233 nan 8.230 nan 0.000 0.435 114 L N -1.291 119.842 121.223 -0.149 0.000 2.349 114 L HA -0.210 4.130 4.340 0.000 0.000 0.220 114 L C 2.266 179.063 176.870 -0.121 0.000 1.130 114 L CA 1.423 56.165 54.840 -0.163 0.000 0.791 114 L CB -1.362 40.560 42.059 -0.227 0.000 0.918 114 L HN 0.418 nan 8.230 nan 0.000 0.444 115 H N -2.398 116.649 119.070 -0.037 0.000 2.521 115 H HA -0.013 4.543 4.556 0.000 0.000 0.286 115 H C 1.998 177.310 175.328 -0.027 0.000 1.034 115 H CA 0.910 56.940 56.048 -0.029 0.000 1.278 115 H CB 0.337 30.084 29.762 -0.025 0.000 1.386 115 H HN 0.192 nan 8.280 nan 0.000 0.567 116 S N -0.109 115.637 115.700 0.076 0.000 2.575 116 S HA 0.238 4.708 4.470 0.000 0.000 0.215 116 S C 0.912 175.515 174.600 0.005 0.000 0.966 116 S CA 0.012 58.232 58.200 0.033 0.000 0.911 116 S CB 0.191 63.401 63.200 0.018 0.000 0.780 116 S HN 0.420 nan 8.310 nan 0.000 0.514 117 A N 2.649 125.465 122.820 -0.006 0.000 2.346 117 A HA 0.533 4.853 4.320 0.000 0.000 0.252 117 A C -2.440 175.134 177.584 -0.016 0.000 1.089 117 A CA -1.298 50.724 52.037 -0.025 0.000 0.797 117 A CB -0.379 18.596 19.000 -0.042 0.000 1.047 117 A HN 0.120 nan 8.150 nan 0.000 0.494 118 P HA 0.042 nan 4.420 nan 0.000 0.268 118 P C 0.653 177.944 177.300 -0.015 0.000 1.208 118 P CA -0.213 62.871 63.100 -0.027 0.000 0.777 118 P CB 0.501 32.169 31.700 -0.052 0.000 0.875 119 K N 1.697 122.094 120.400 -0.005 0.000 2.097 119 K HA -0.168 4.152 4.320 0.000 0.000 0.205 119 K C 1.496 178.104 176.600 0.014 0.000 1.050 119 K CA 1.767 58.061 56.287 0.011 0.000 0.938 119 K CB -0.107 32.404 32.500 0.018 0.000 0.718 119 K HN 0.453 nan 8.250 nan 0.000 0.442 120 E N 0.475 120.674 120.200 -0.003 0.000 2.110 120 E HA -0.157 4.193 4.350 0.000 0.000 0.193 120 E C 1.849 178.448 176.600 -0.003 0.000 0.988 120 E CA 1.206 57.608 56.400 0.003 0.000 0.804 120 E CB -0.259 29.374 29.700 -0.111 0.000 0.745 120 E HN 0.293 nan 8.360 nan 0.000 0.458 121 A N 0.839 123.640 122.820 -0.032 0.000 1.917 121 A HA -0.259 4.061 4.320 0.000 0.000 0.219 121 A C 0.648 178.241 177.584 0.016 0.000 1.182 121 A CA 1.491 53.522 52.037 -0.010 0.000 0.633 121 A CB -0.419 18.566 19.000 -0.025 0.000 0.819 121 A HN 0.298 nan 8.150 nan 0.000 0.448 122 E N -2.465 117.744 120.200 0.016 0.000 2.267 122 E HA -0.133 4.217 4.350 0.000 0.000 0.229 122 E C -1.415 175.189 176.600 0.006 0.000 1.193 122 E CA 0.176 56.590 56.400 0.022 0.000 0.695 122 E CB -1.418 28.305 29.700 0.038 0.000 1.219 122 E HN 0.289 nan 8.360 nan 0.000 0.391 123 L N 1.009 122.227 121.223 -0.009 0.000 2.362 123 L HA 0.435 4.775 4.340 0.000 0.000 0.275 123 L C 0.036 176.873 176.870 -0.054 0.000 0.998 123 L CA -0.367 54.449 54.840 -0.040 0.000 0.820 123 L CB 1.720 43.741 42.059 -0.062 0.000 1.270 123 L HN 0.037 nan 8.230 nan 0.000 0.415 124 D N 1.764 122.114 120.400 -0.084 0.000 2.225 124 D HA 0.301 4.941 4.640 0.000 0.000 0.248 124 D C 0.809 176.900 176.300 -0.348 0.000 1.096 124 D CA -0.031 53.898 54.000 -0.117 0.000 0.863 124 D CB 2.134 42.903 40.800 -0.051 0.000 1.156 124 D HN 0.755 nan 8.370 nan 0.000 0.450 125 G N 2.040 110.281 108.800 -0.932 0.000 3.094 125 G HA2 -0.013 3.947 3.960 0.000 0.000 0.208 125 G HA3 -0.013 3.947 3.960 0.000 0.000 0.208 125 G C 0.175 174.690 174.900 -0.642 0.000 1.189 125 G CA 0.226 44.498 45.100 -1.380 0.000 0.856 125 G HN 0.498 nan 8.290 nan 0.000 0.510 126 D N -2.178 118.032 120.400 -0.316 0.000 2.719 126 D HA 0.024 4.664 4.640 0.000 0.000 0.220 126 D C -0.580 175.693 176.300 -0.045 0.000 0.947 126 D CA -0.442 53.493 54.000 -0.107 0.000 0.893 126 D CB 0.399 41.194 40.800 -0.009 0.000 3.712 126 D HN -0.081 nan 8.370 nan 0.000 0.469 127 Q N 1.748 121.525 119.800 -0.037 0.000 1.842 127 Q HA 0.114 4.454 4.340 0.000 0.000 0.180 127 Q C 0.012 175.998 176.000 -0.022 0.000 0.751 127 Q CA -0.077 55.715 55.803 -0.019 0.000 0.861 127 Q CB 0.506 29.229 28.738 -0.026 0.000 1.223 127 Q HN 0.561 nan 8.270 nan 0.000 0.401 128 M N 1.253 120.837 119.600 -0.028 0.000 2.175 128 M HA -0.209 4.271 4.480 0.000 0.000 0.192 128 M C -0.203 176.066 176.300 -0.051 0.000 0.473 128 M CA 0.880 56.159 55.300 -0.034 0.000 0.414 128 M CB -1.858 30.728 32.600 -0.023 0.000 1.069 128 M HN 0.361 nan 8.290 nan 0.000 0.933 129 I N -1.996 118.539 120.570 -0.059 0.000 2.863 129 I HA 0.757 4.927 4.170 0.000 0.000 0.311 129 I C 0.682 176.738 176.117 -0.101 0.000 1.026 129 I CA -0.797 60.465 61.300 -0.063 0.000 1.077 129 I CB 2.018 39.994 38.000 -0.040 0.000 1.262 129 I HN 0.385 nan 8.210 nan 0.000 0.461 130 S N 1.978 117.621 115.700 -0.095 0.000 2.573 130 S HA -0.023 4.447 4.470 0.000 0.000 0.297 130 S C 0.902 175.472 174.600 -0.049 0.000 1.280 130 S CA -0.078 58.049 58.200 -0.123 0.000 1.061 130 S CB 0.027 63.202 63.200 -0.042 0.000 0.812 130 S HN 0.748 nan 8.310 nan 0.000 0.500 131 H N 2.829 121.933 119.070 0.056 0.000 2.421 131 H HA -0.098 4.458 4.556 0.000 0.000 0.298 131 H C 2.367 177.844 175.328 0.248 0.000 1.087 131 H CA 1.995 58.106 56.048 0.104 0.000 1.330 131 H CB -0.386 29.511 29.762 0.226 0.000 1.388 131 H HN 0.866 nan 8.280 nan 0.000 0.526 132 R N 1.351 122.039 120.500 0.312 0.000 2.073 132 R HA -0.152 4.188 4.340 0.000 0.000 0.234 132 R C 2.079 178.501 176.300 0.204 0.000 1.134 132 R CA 1.953 58.215 56.100 0.270 0.000 0.952 132 R CB -0.198 30.192 30.300 0.150 0.000 0.850 132 R HN 0.368 nan 8.270 nan 0.000 0.433 133 E N 0.403 120.671 120.200 0.114 0.000 2.150 133 E HA -0.126 4.224 4.350 0.000 0.000 0.193 133 E C 2.126 178.757 176.600 0.052 0.000 0.985 133 E CA 0.684 57.126 56.400 0.070 0.000 0.814 133 E CB 0.016 29.734 29.700 0.029 0.000 0.752 133 E HN 0.435 nan 8.360 nan 0.000 0.466 134 L N -0.370 120.863 121.223 0.016 0.000 2.005 134 L HA -0.152 4.189 4.340 0.000 0.000 0.207 134 L C 1.933 178.749 176.870 -0.091 0.000 1.072 134 L CA 1.451 56.229 54.840 -0.103 0.000 0.744 134 L CB -0.376 41.542 42.059 -0.236 0.000 0.895 134 L HN 0.388 nan 8.230 nan 0.000 0.433 135 W N -0.515 120.820 121.300 0.060 0.000 2.364 135 W HA -0.188 4.471 4.660 -0.000 0.000 0.281 135 W C 2.542 179.084 176.519 0.037 0.000 1.219 135 W CA 0.810 58.183 57.345 0.047 0.000 1.220 135 W CB -0.284 29.215 29.460 0.064 0.000 1.127 135 W HN 0.226 nan 8.180 nan 0.000 0.556 136 A N 0.355 123.320 122.820 0.241 0.000 1.874 136 A HA -0.135 4.185 4.320 0.000 0.000 0.214 136 A C 1.905 179.552 177.584 0.104 0.000 1.189 136 A CA 1.372 53.501 52.037 0.154 0.000 0.615 136 A CB -0.555 18.516 19.000 0.119 0.000 0.830 136 A HN 0.210 nan 8.150 nan 0.000 0.443 137 K N -0.427 120.014 120.400 0.069 0.000 2.057 137 K HA -0.059 4.261 4.320 0.000 0.000 0.207 137 K C 1.812 178.437 176.600 0.041 0.000 1.049 137 K CA 1.403 57.715 56.287 0.041 0.000 0.931 137 K CB -0.358 32.147 32.500 0.008 0.000 0.714 137 K HN 0.508 nan 8.250 nan 0.000 0.440 138 I N 0.934 121.525 120.570 0.036 0.000 2.127 138 I HA -0.338 3.832 4.170 0.000 0.000 0.241 138 I C 2.474 178.638 176.117 0.078 0.000 1.075 138 I CA 1.372 62.694 61.300 0.037 0.000 1.334 138 I CB -0.365 37.655 38.000 0.034 0.000 1.040 138 I HN 0.177 nan 8.210 nan 0.000 0.405 139 A N 0.804 123.694 122.820 0.116 0.000 1.917 139 A HA -0.261 4.059 4.320 0.000 0.000 0.219 139 A C 2.008 179.651 177.584 0.098 0.000 1.182 139 A CA 2.256 54.361 52.037 0.112 0.000 0.633 139 A CB -0.808 18.263 19.000 0.119 0.000 0.819 139 A HN 0.460 nan 8.150 nan 0.000 0.448 140 N N 0.233 118.986 118.700 0.088 0.000 2.166 140 N HA -0.093 4.647 4.740 0.000 0.000 0.186 140 N C 1.914 177.480 175.510 0.093 0.000 1.019 140 N CA 1.549 54.649 53.050 0.084 0.000 0.856 140 N CB -0.551 37.979 38.487 0.071 0.000 0.993 140 N HN 0.438 nan 8.380 nan 0.000 0.426 141 S N 0.628 116.378 115.700 0.083 0.000 2.382 141 S HA -0.005 4.466 4.470 0.000 0.000 0.228 141 S C 1.929 176.607 174.600 0.130 0.000 1.027 141 S CA 0.548 58.799 58.200 0.085 0.000 0.991 141 S CB -0.102 63.125 63.200 0.044 0.000 0.823 141 S HN 0.181 nan 8.310 nan 0.000 0.469 142 I N 2.233 122.883 120.570 0.134 0.000 2.315 142 I HA -0.120 4.050 4.170 0.000 0.000 0.248 142 I C 2.183 178.460 176.117 0.268 0.000 1.117 142 I CA 0.982 62.410 61.300 0.212 0.000 1.404 142 I CB -0.306 37.783 38.000 0.148 0.000 1.071 142 I HN 0.217 nan 8.210 nan 0.000 0.419 143 N N 0.129 118.934 118.700 0.175 0.000 2.207 143 N HA -0.174 4.566 4.740 0.000 0.000 0.182 143 N C 1.576 177.171 175.510 0.142 0.000 1.020 143 N CA 1.302 54.438 53.050 0.142 0.000 0.858 143 N CB -0.242 38.307 38.487 0.104 0.000 0.991 143 N HN 0.333 nan 8.380 nan 0.000 0.427 144 D N 1.181 121.672 120.400 0.150 0.000 2.088 144 D HA -0.109 4.531 4.640 0.000 0.000 0.191 144 D C 2.074 178.518 176.300 0.241 0.000 0.992 144 D CA 0.983 55.086 54.000 0.171 0.000 0.831 144 D CB -0.072 40.826 40.800 0.163 0.000 0.973 144 D HN 0.012 nan 8.370 nan 0.000 0.447 145 I N 0.610 121.331 120.570 0.252 0.000 2.118 145 I HA -0.287 3.883 4.170 0.000 0.000 0.241 145 I C 2.281 178.517 176.117 0.197 0.000 1.070 145 I CA 1.428 62.891 61.300 0.272 0.000 1.327 145 I CB -1.586 36.577 38.000 0.272 0.000 1.034 145 I HN 0.217 nan 8.210 nan 0.000 0.405 146 N N 0.886 119.616 118.700 0.049 0.000 2.094 146 N HA -0.239 4.502 4.740 0.000 0.000 0.191 146 N C 1.796 177.287 175.510 -0.031 0.000 1.023 146 N CA 1.847 54.781 53.050 -0.194 0.000 0.857 146 N CB -0.019 38.390 38.487 -0.131 0.000 1.013 146 N HN 0.348 nan 8.380 nan 0.000 0.426 147 E N -0.723 119.509 120.200 0.053 0.000 2.140 147 E HA 0.072 4.422 4.350 0.000 0.000 0.191 147 E C 1.797 178.424 176.600 0.045 0.000 0.973 147 E CA 0.611 57.034 56.400 0.038 0.000 0.829 147 E CB 0.114 29.838 29.700 0.040 0.000 0.781 147 E HN 0.456 nan 8.360 nan 0.000 0.466 148 Q N -1.309 118.560 119.800 0.115 0.000 2.398 148 Q HA -0.015 4.325 4.340 0.000 0.000 0.204 148 Q C 0.753 176.695 176.000 -0.097 0.000 0.932 148 Q CA 0.680 56.502 55.803 0.031 0.000 0.916 148 Q CB 0.465 29.245 28.738 0.070 0.000 1.024 148 Q HN 0.322 nan 8.270 nan 0.000 0.504 149 Y N -0.689 119.659 120.300 0.080 0.000 2.624 149 Y HA 0.058 4.608 4.550 0.000 0.000 0.260 149 Y C 1.871 177.886 175.900 0.193 0.000 1.090 149 Y CA -0.134 58.082 58.100 0.193 0.000 1.347 149 Y CB -0.317 38.266 38.460 0.206 0.000 1.349 149 Y HN -0.125 nan 8.280 nan 0.000 0.502 150 L N 0.565 121.936 121.223 0.246 0.000 1.933 150 L HA -0.285 4.055 4.340 0.000 0.000 0.220 150 L C 2.314 179.174 176.870 -0.016 0.000 1.078 150 L CA 1.874 56.804 54.840 0.151 0.000 0.773 150 L CB -0.673 41.364 42.059 -0.036 0.000 0.890 150 L HN 0.162 nan 8.230 nan 0.000 0.434 151 K N -0.310 120.072 120.400 -0.030 0.000 2.059 151 K HA -0.209 4.111 4.320 0.000 0.000 0.212 151 K C 2.004 178.544 176.600 -0.099 0.000 1.050 151 K CA 1.695 57.947 56.287 -0.059 0.000 0.927 151 K CB -0.613 31.862 32.500 -0.043 0.000 0.714 151 K HN 0.123 nan 8.250 nan 0.000 0.447 152 V N 0.526 120.368 119.914 -0.120 0.000 2.324 152 V HA -0.272 3.848 4.120 0.000 0.000 0.250 152 V C 1.864 177.784 176.094 -0.289 0.000 1.060 152 V CA 1.861 64.027 62.300 -0.223 0.000 1.042 152 V CB -0.526 31.090 31.823 -0.344 0.000 0.650 152 V HN 0.294 nan 8.190 nan 0.000 0.450 153 Y N -0.889 119.346 120.300 -0.108 0.000 2.476 153 Y HA 0.048 4.598 4.550 0.000 0.000 0.283 153 Y C 2.497 178.063 175.900 -0.556 0.000 1.109 153 Y CA 0.777 58.752 58.100 -0.207 0.000 1.246 153 Y CB 0.085 38.456 38.460 -0.148 0.000 1.068 153 Y HN 0.200 nan 8.280 nan 0.000 0.552 154 E N -0.116 119.652 120.200 -0.721 0.000 2.338 154 E HA -0.239 4.111 4.350 0.000 0.000 0.197 154 E C 1.725 178.275 176.600 -0.083 0.000 1.007 154 E CA 0.777 56.815 56.400 -0.604 0.000 0.849 154 E CB -0.041 29.491 29.700 -0.279 0.000 0.774 154 E HN 0.620 nan 8.360 nan 0.000 0.506 155 H N -0.623 118.376 119.070 -0.119 0.000 2.344 155 H HA 0.113 4.669 4.556 0.000 0.000 0.307 155 H C 1.879 177.233 175.328 0.043 0.000 1.057 155 H CA 1.089 57.121 56.048 -0.026 0.000 1.373 155 H CB 0.207 29.936 29.762 -0.055 0.000 1.421 155 H HN 0.203 nan 8.280 nan 0.000 0.532 156 A N 0.913 123.779 122.820 0.077 0.000 1.908 156 A HA -0.124 4.196 4.320 0.000 0.000 0.218 156 A C 2.703 180.366 177.584 0.132 0.000 1.181 156 A CA 1.781 53.902 52.037 0.140 0.000 0.627 156 A CB -0.930 18.277 19.000 0.345 0.000 0.818 156 A HN 0.296 nan 8.150 nan 0.000 0.445 157 V N -0.598 119.394 119.914 0.130 0.000 2.307 157 V HA -0.201 3.919 4.120 0.000 0.000 0.245 157 V C 2.786 178.962 176.094 0.137 0.000 1.045 157 V CA 2.282 64.678 62.300 0.159 0.000 1.024 157 V CB -0.862 31.107 31.823 0.244 0.000 0.651 157 V HN 0.549 nan 8.190 nan 0.000 0.449 158 S N -0.501 115.248 115.700 0.083 0.000 2.356 158 S HA -0.212 4.258 4.470 0.000 0.000 0.223 158 S C 2.293 176.911 174.600 0.030 0.000 1.032 158 S CA 1.815 60.054 58.200 0.065 0.000 1.005 158 S CB -0.366 62.861 63.200 0.044 0.000 0.867 158 S HN 0.549 nan 8.310 nan 0.000 0.449 159 S N -0.312 115.344 115.700 -0.074 0.000 2.359 159 S HA -0.157 4.313 4.470 0.000 0.000 0.222 159 S C 1.668 176.282 174.600 0.022 0.000 1.038 159 S CA 1.486 59.651 58.200 -0.059 0.000 1.051 159 S CB -0.498 62.589 63.200 -0.188 0.000 0.944 159 S HN 0.606 nan 8.310 nan 0.000 0.433 160 Y N 1.747 122.025 120.300 -0.037 0.000 2.181 160 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 160 Y C 2.750 178.637 175.900 -0.022 0.000 1.146 160 Y CA 2.032 60.105 58.100 -0.045 0.000 1.164 160 Y CB -0.730 37.720 38.460 -0.016 0.000 0.982 160 Y HN 0.280 nan 8.280 nan 0.000 0.515 161 T N -0.195 114.479 114.554 0.200 0.000 2.622 161 T HA -0.328 4.022 4.350 0.000 0.000 0.266 161 T C 1.813 176.581 174.700 0.114 0.000 1.047 161 T CA 1.802 64.007 62.100 0.176 0.000 1.159 161 T CB -0.461 68.499 68.868 0.153 0.000 0.863 161 T HN 0.414 nan 8.240 nan 0.000 0.422 162 Q N 0.302 120.148 119.800 0.077 0.000 2.096 162 Q HA -0.238 4.102 4.340 0.000 0.000 0.208 162 Q C 2.349 178.341 176.000 -0.013 0.000 0.993 162 Q CA 2.146 58.002 55.803 0.089 0.000 0.862 162 Q CB -0.271 28.567 28.738 0.166 0.000 0.915 162 Q HN 0.679 nan 8.270 nan 0.000 0.416 163 M N -1.157 118.221 119.600 -0.369 0.000 2.059 163 M HA -0.232 4.248 4.480 0.000 0.000 0.259 163 M C 1.967 178.063 176.300 -0.339 0.000 1.072 163 M CA 1.938 56.650 55.300 -0.981 0.000 1.117 163 M CB -0.711 30.989 32.600 -1.499 0.000 1.320 163 M HN 0.238 nan 8.290 nan 0.000 0.408 164 Y N 1.092 121.230 120.300 -0.269 0.000 2.315 164 Y HA -0.203 4.347 4.550 0.000 0.000 0.288 164 Y C 2.222 178.173 175.900 0.085 0.000 1.154 164 Y CA 2.125 60.207 58.100 -0.030 0.000 1.229 164 Y CB -0.416 38.069 38.460 0.041 0.000 0.980 164 Y HN 0.507 nan 8.280 nan 0.000 0.540 165 Q N -0.626 119.193 119.800 0.032 0.000 2.224 165 Q HA -0.167 4.173 4.340 0.000 0.000 0.203 165 Q C 1.279 177.260 176.000 -0.031 0.000 0.970 165 Q CA 1.448 57.250 55.803 -0.002 0.000 0.865 165 Q CB 0.011 28.788 28.738 0.064 0.000 0.922 165 Q HN 0.489 nan 8.270 nan 0.000 0.445 166 D N -0.450 119.956 120.400 0.009 0.000 2.213 166 D HA -0.084 4.556 4.640 0.000 0.000 0.205 166 D C 1.202 177.529 176.300 0.045 0.000 0.961 166 D CA 0.501 54.541 54.000 0.066 0.000 0.853 166 D CB -0.058 40.860 40.800 0.197 0.000 0.967 166 D HN 0.176 nan 8.370 nan 0.000 0.496 167 F N 0.748 120.599 119.950 -0.164 0.000 2.206 167 F HA -0.086 4.441 4.527 0.000 0.000 0.298 167 F C 2.161 177.826 175.800 -0.224 0.000 1.090 167 F CA 0.831 58.726 58.000 -0.174 0.000 1.323 167 F CB 0.130 38.985 39.000 -0.241 0.000 1.028 167 F HN -0.206 nan 8.300 nan 0.000 0.492 168 S N 0.389 115.811 115.700 -0.465 0.000 2.419 168 S HA -0.115 4.355 4.470 0.000 0.000 0.233 168 S C 2.211 176.629 174.600 -0.304 0.000 1.016 168 S CA 0.867 58.785 58.200 -0.470 0.000 0.974 168 S CB -0.553 62.438 63.200 -0.348 0.000 0.786 168 S HN 0.536 nan 8.310 nan 0.000 0.492 169 A N 0.852 123.550 122.820 -0.203 0.000 1.969 169 A HA -0.014 4.306 4.320 0.000 0.000 0.218 169 A C 2.242 179.728 177.584 -0.163 0.000 1.169 169 A CA 1.217 53.171 52.037 -0.137 0.000 0.635 169 A CB -0.634 18.329 19.000 -0.063 0.000 0.810 169 A HN 0.363 nan 8.150 nan 0.000 0.445 170 V N -0.072 119.739 119.914 -0.172 0.000 2.358 170 V HA -0.236 3.885 4.120 0.000 0.000 0.246 170 V C 2.526 178.517 176.094 -0.172 0.000 1.047 170 V CA 1.816 64.060 62.300 -0.095 0.000 1.035 170 V CB -0.841 31.001 31.823 0.031 0.000 0.658 170 V HN 0.552 nan 8.190 nan 0.000 0.452 171 L N 0.162 121.194 121.223 -0.318 0.000 2.013 171 L HA -0.223 4.117 4.340 0.000 0.000 0.212 171 L C 2.674 179.443 176.870 -0.168 0.000 1.073 171 L CA 2.043 56.752 54.840 -0.217 0.000 0.753 171 L CB -0.712 41.173 42.059 -0.291 0.000 0.890 171 L HN 0.298 nan 8.230 nan 0.000 0.432 172 S N -0.975 114.606 115.700 -0.199 0.000 2.374 172 S HA -0.206 4.265 4.470 0.000 0.000 0.227 172 S C 2.159 176.588 174.600 -0.286 0.000 1.037 172 S CA 1.665 59.752 58.200 -0.189 0.000 1.024 172 S CB -0.265 62.836 63.200 -0.164 0.000 0.861 172 S HN 0.372 nan 8.310 nan 0.000 0.456 173 S N 1.308 116.749 115.700 -0.433 0.000 2.406 173 S HA 0.054 4.524 4.470 0.000 0.000 0.228 173 S C 1.740 175.731 174.600 -1.014 0.000 1.020 173 S CA 0.474 58.154 58.200 -0.867 0.000 0.965 173 S CB -0.371 62.107 63.200 -1.204 0.000 0.798 173 S HN 0.339 nan 8.310 nan 0.000 0.488 174 L N 2.328 123.294 121.223 -0.429 0.000 2.129 174 L HA -0.076 4.264 4.340 0.000 0.000 0.212 174 L C 2.249 179.137 176.870 0.029 0.000 1.087 174 L CA 1.807 56.694 54.840 0.079 0.000 0.757 174 L CB -1.087 41.082 42.059 0.183 0.000 0.896 174 L HN 0.255 nan 8.230 nan 0.000 0.434 175 A N -0.744 122.025 122.820 -0.085 0.000 1.933 175 A HA -0.044 4.276 4.320 0.000 0.000 0.218 175 A C 2.172 179.720 177.584 -0.060 0.000 1.175 175 A CA 1.428 53.439 52.037 -0.042 0.000 0.628 175 A CB -1.312 17.652 19.000 -0.061 0.000 0.814 175 A HN 0.523 nan 8.150 nan 0.000 0.444 176 G N -3.284 105.412 108.800 -0.175 0.000 2.985 176 G HA2 0.088 4.048 3.960 0.000 0.000 0.209 176 G HA3 0.088 4.048 3.960 0.000 0.000 0.209 176 G C 0.760 175.644 174.900 -0.027 0.000 1.165 176 G CA 0.085 45.099 45.100 -0.143 0.000 0.776 176 G HN 0.532 nan 8.290 nan 0.000 0.541 177 W N 1.041 122.329 121.300 -0.020 0.000 3.220 177 W HA 0.425 5.085 4.660 0.000 0.000 0.328 177 W C 0.451 176.940 176.519 -0.049 0.000 1.205 177 W CA -0.835 56.491 57.345 -0.032 0.000 1.773 177 W CB 0.098 29.542 29.460 -0.027 0.000 1.086 177 W HN 0.042 nan 8.180 nan 0.000 0.622 178 I N 1.029 121.688 120.570 0.147 0.000 2.404 178 I HA 0.579 4.749 4.170 0.000 0.000 0.293 178 I C 0.145 176.252 176.117 -0.015 0.000 0.992 178 I CA -0.637 60.683 61.300 0.034 0.000 1.149 178 I CB 1.442 39.453 38.000 0.018 0.000 1.315 178 I HN -0.317 nan 8.210 nan 0.000 0.446 179 S N 3.981 119.647 115.700 -0.056 0.000 2.625 179 S HA 0.705 5.176 4.470 0.000 0.000 0.271 179 S C -3.096 171.455 174.600 -0.082 0.000 1.161 179 S CA -1.349 56.818 58.200 -0.055 0.000 0.820 179 S CB 1.825 65.010 63.200 -0.026 0.000 1.137 179 S HN 0.355 nan 8.310 nan 0.000 0.470 180 P HA 0.641 nan 4.420 nan 0.000 0.278 180 P C -0.039 177.228 177.300 -0.054 0.000 1.258 180 P CA -0.253 62.807 63.100 -0.067 0.000 0.811 180 P CB 0.807 32.477 31.700 -0.051 0.000 1.063 181 G N -0.005 108.764 108.800 -0.051 0.000 4.529 181 G HA2 0.287 4.247 3.960 0.000 0.000 0.230 181 G HA3 0.287 4.247 3.960 0.000 0.000 0.230 181 G C 0.715 175.594 174.900 -0.035 0.000 3.287 181 G CA 0.149 45.225 45.100 -0.040 0.000 0.646 181 G HN 0.616 nan 8.290 nan 0.000 0.205 182 G N 1.246 110.028 108.800 -0.031 0.000 2.877 182 G HA2 -0.143 3.817 3.960 0.000 0.000 0.211 182 G HA3 -0.143 3.817 3.960 0.000 0.000 0.211 182 G C 0.607 175.498 174.900 -0.016 0.000 1.367 182 G CA 0.687 45.773 45.100 -0.023 0.000 0.807 182 G HN 0.445 nan 8.290 nan 0.000 0.666 183 N N 1.533 120.226 118.700 -0.012 0.000 2.851 183 N HA 0.258 4.998 4.740 0.000 0.000 0.248 183 N C -1.559 173.946 175.510 -0.008 0.000 1.221 183 N CA -0.089 52.953 53.050 -0.012 0.000 0.847 183 N CB 1.157 39.637 38.487 -0.012 0.000 1.150 183 N HN 0.307 nan 8.380 nan 0.000 0.507 184 D N -0.710 119.685 120.400 -0.008 0.000 2.523 184 D HA 0.387 5.027 4.640 0.000 0.000 0.236 184 D C 0.606 176.902 176.300 -0.006 0.000 1.094 184 D CA -0.431 53.562 54.000 -0.011 0.000 0.942 184 D CB 2.705 43.497 40.800 -0.014 0.000 1.447 184 D HN 0.414 nan 8.370 nan 0.000 0.479 185 G N 0.206 109.002 108.800 -0.007 0.000 2.707 185 G HA2 0.017 3.977 3.960 0.000 0.000 0.198 185 G HA3 0.017 3.977 3.960 0.000 0.000 0.198 185 G C 0.277 175.181 174.900 0.006 0.000 1.065 185 G CA -0.137 44.965 45.100 0.003 0.000 0.763 185 G HN 0.364 nan 8.290 nan 0.000 0.625 186 N N 1.502 120.198 118.700 -0.006 0.000 2.419 186 N HA 0.293 5.033 4.740 0.000 0.000 0.277 186 N C -0.805 174.680 175.510 -0.041 0.000 1.006 186 N CA -0.122 52.912 53.050 -0.026 0.000 0.923 186 N CB 2.021 40.484 38.487 -0.039 0.000 1.140 186 N HN -0.084 nan 8.380 nan 0.000 0.488 187 S N 1.089 116.767 115.700 -0.037 0.000 2.537 187 S HA 0.102 4.572 4.470 0.000 0.000 0.286 187 S C 0.236 174.781 174.600 -0.091 0.000 1.299 187 S CA -0.463 57.710 58.200 -0.044 0.000 1.067 187 S CB 0.274 63.455 63.200 -0.032 0.000 0.864 187 S HN 0.233 nan 8.310 nan 0.000 0.494 188 V N 5.613 125.448 119.914 -0.133 0.000 2.427 188 V HA 0.389 4.509 4.120 0.000 0.000 0.286 188 V C 0.184 176.180 176.094 -0.163 0.000 1.034 188 V CA -0.735 61.428 62.300 -0.228 0.000 0.893 188 V CB 1.479 32.980 31.823 -0.537 0.000 0.982 188 V HN 0.726 nan 8.190 nan 0.000 0.452 189 K N 3.825 124.141 120.400 -0.141 0.000 2.234 189 K HA 0.620 4.940 4.320 0.000 0.000 0.277 189 K C -1.220 175.312 176.600 -0.114 0.000 1.038 189 K CA -0.433 55.789 56.287 -0.108 0.000 0.888 189 K CB 1.069 33.524 32.500 -0.075 0.000 1.091 189 K HN 0.551 nan 8.250 nan 0.000 0.467 190 L N 4.161 125.300 121.223 -0.140 0.000 2.356 190 L HA 0.294 4.634 4.340 0.000 0.000 0.277 190 L C -0.802 175.956 176.870 -0.187 0.000 0.996 190 L CA -0.277 54.463 54.840 -0.167 0.000 0.822 190 L CB 1.871 43.755 42.059 -0.292 0.000 1.256 190 L HN 0.596 nan 8.230 nan 0.000 0.413 191 Q N 5.253 124.942 119.800 -0.185 0.000 2.962 191 Q HA 0.044 4.384 4.340 0.000 0.000 0.251 191 Q C 1.562 177.326 176.000 -0.393 0.000 1.380 191 Q CA 0.331 55.963 55.803 -0.286 0.000 0.926 191 Q CB -0.055 28.453 28.738 -0.383 0.000 1.704 191 Q HN 0.765 nan 8.270 nan 0.000 0.563 192 V N 0.114 119.853 119.914 -0.292 0.000 2.231 192 V HA -0.402 3.718 4.120 0.000 0.000 0.250 192 V C 1.553 177.487 176.094 -0.267 0.000 1.058 192 V CA 2.240 64.377 62.300 -0.270 0.000 1.022 192 V CB -0.526 31.174 31.823 -0.204 0.000 0.640 192 V HN 0.363 nan 8.190 nan 0.000 0.445 193 N N 0.947 119.509 118.700 -0.230 0.000 2.061 193 N HA -0.144 4.597 4.740 0.000 0.000 0.193 193 N C 2.067 177.408 175.510 -0.282 0.000 1.030 193 N CA 2.143 55.075 53.050 -0.196 0.000 0.856 193 N CB -0.704 37.697 38.487 -0.143 0.000 1.023 193 N HN 0.655 nan 8.380 nan 0.000 0.424 194 S N 0.275 115.710 115.700 -0.442 0.000 2.365 194 S HA -0.144 4.327 4.470 0.000 0.000 0.225 194 S C 1.792 175.851 174.600 -0.902 0.000 1.039 194 S CA 0.860 58.662 58.200 -0.664 0.000 1.033 194 S CB -0.437 62.141 63.200 -1.037 0.000 0.887 194 S HN 0.262 nan 8.310 nan 0.000 0.447 195 L N 1.787 122.424 121.223 -0.976 0.000 2.056 195 L HA 0.021 4.361 4.340 0.000 0.000 0.207 195 L C 2.004 178.779 176.870 -0.159 0.000 1.078 195 L CA 1.740 56.227 54.840 -0.589 0.000 0.749 195 L CB -0.555 41.313 42.059 -0.318 0.000 0.901 195 L HN 0.106 nan 8.230 nan 0.000 0.433 196 K N -0.639 119.676 120.400 -0.142 0.000 2.026 196 K HA -0.175 4.145 4.320 0.000 0.000 0.208 196 K C 2.089 178.684 176.600 -0.007 0.000 1.048 196 K CA 1.156 57.427 56.287 -0.027 0.000 0.929 196 K CB -0.153 32.321 32.500 -0.042 0.000 0.713 196 K HN 0.136 nan 8.250 nan 0.000 0.439 197 K N 0.863 121.230 120.400 -0.055 0.000 2.009 197 K HA -0.119 4.201 4.320 0.000 0.000 0.210 197 K C 2.108 178.737 176.600 0.049 0.000 1.049 197 K CA 1.645 57.926 56.287 -0.009 0.000 0.929 197 K CB -0.809 31.674 32.500 -0.029 0.000 0.714 197 K HN 0.183 nan 8.250 nan 0.000 0.440 198 A N 1.078 123.942 122.820 0.073 0.000 1.877 198 A HA -0.123 4.198 4.320 0.000 0.000 0.216 198 A C 2.364 180.057 177.584 0.183 0.000 1.186 198 A CA 1.361 53.504 52.037 0.177 0.000 0.620 198 A CB -0.667 18.535 19.000 0.336 0.000 0.822 198 A HN 0.215 nan 8.150 nan 0.000 0.443 199 L N -0.004 121.331 121.223 0.186 0.000 2.131 199 L HA -0.193 4.147 4.340 0.000 0.000 0.210 199 L C 2.625 179.585 176.870 0.151 0.000 1.092 199 L CA 1.846 56.812 54.840 0.212 0.000 0.759 199 L CB -0.572 41.633 42.059 0.242 0.000 0.903 199 L HN 0.744 nan 8.230 nan 0.000 0.435 200 E N -0.661 119.604 120.200 0.109 0.000 2.481 200 E HA -0.138 4.212 4.350 0.000 0.000 0.195 200 E C 1.298 177.945 176.600 0.078 0.000 1.047 200 E CA 0.362 56.811 56.400 0.082 0.000 0.867 200 E CB 0.054 29.788 29.700 0.057 0.000 0.858 200 E HN 0.558 nan 8.360 nan 0.000 0.513 201 E N 0.480 120.736 120.200 0.094 0.000 2.216 201 E HA -0.042 4.308 4.350 0.000 0.000 0.192 201 E C 1.923 178.587 176.600 0.107 0.000 0.973 201 E CA 0.139 56.589 56.400 0.083 0.000 0.851 201 E CB 0.088 29.839 29.700 0.085 0.000 0.804 201 E HN 0.180 nan 8.360 nan 0.000 0.477 202 L N 2.257 123.575 121.223 0.158 0.000 1.988 202 L HA -0.174 4.166 4.340 0.000 0.000 0.207 202 L C 2.437 179.453 176.870 0.243 0.000 1.071 202 L CA 2.014 56.996 54.840 0.235 0.000 0.744 202 L CB -0.408 41.795 42.059 0.240 0.000 0.893 202 L HN -0.098 nan 8.230 nan 0.000 0.433 203 K N -0.839 119.656 120.400 0.158 0.000 2.113 203 K HA -0.219 4.101 4.320 0.000 0.000 0.208 203 K C 1.965 178.626 176.600 0.101 0.000 1.047 203 K CA 1.693 58.053 56.287 0.122 0.000 0.928 203 K CB -0.221 32.327 32.500 0.081 0.000 0.716 203 K HN 0.339 nan 8.250 nan 0.000 0.446 204 E N 0.998 121.242 120.200 0.072 0.000 2.031 204 E HA -0.216 4.134 4.350 0.000 0.000 0.193 204 E C 1.937 178.525 176.600 -0.018 0.000 0.994 204 E CA 1.395 57.811 56.400 0.028 0.000 0.800 204 E CB -0.137 29.575 29.700 0.019 0.000 0.752 204 E HN 0.427 nan 8.360 nan 0.000 0.447 205 K N -0.339 120.027 120.400 -0.057 0.000 2.211 205 K HA -0.165 4.155 4.320 0.000 0.000 0.204 205 K C 0.931 177.240 176.600 -0.485 0.000 1.047 205 K CA 1.296 57.412 56.287 -0.284 0.000 0.935 205 K CB -0.032 32.240 32.500 -0.381 0.000 0.728 205 K HN 0.122 nan 8.250 nan 0.000 0.452 206 Y N -0.514 119.782 120.300 -0.007 0.000 2.641 206 Y HA 0.260 4.810 4.550 0.000 0.000 0.248 206 Y C 1.383 177.274 175.900 -0.014 0.000 1.170 206 Y CA -0.652 57.436 58.100 -0.020 0.000 1.201 206 Y CB 0.564 38.994 38.460 -0.051 0.000 1.232 206 Y HN -0.121 nan 8.280 nan 0.000 0.537 207 K N 0.696 121.149 120.400 0.088 0.000 2.034 207 K HA -0.212 4.108 4.320 0.000 0.000 0.214 207 K C 0.522 177.153 176.600 0.053 0.000 1.051 207 K CA 2.098 58.421 56.287 0.061 0.000 0.931 207 K CB -0.050 32.470 32.500 0.033 0.000 0.715 207 K HN 0.374 nan 8.250 nan 0.000 0.446 208 D N -0.027 120.393 120.400 0.035 0.000 2.398 208 D HA 0.008 4.648 4.640 0.000 0.000 0.210 208 D C -0.069 176.256 176.300 0.041 0.000 1.094 208 D CA 0.041 54.058 54.000 0.028 0.000 0.839 208 D CB 0.490 41.292 40.800 0.004 0.000 0.963 208 D HN 0.037 nan 8.370 nan 0.000 0.506 209 K N 2.855 123.292 120.400 0.062 0.000 2.491 209 K HA 0.025 4.345 4.320 0.000 0.000 0.279 209 K C -2.381 174.280 176.600 0.103 0.000 1.026 209 K CA -0.505 55.834 56.287 0.088 0.000 1.070 209 K CB 0.778 33.370 32.500 0.154 0.000 0.887 209 K HN 0.089 nan 8.250 nan 0.000 0.481 210 P HA 0.206 nan 4.420 nan 0.000 0.287 210 P C 0.031 177.438 177.300 0.178 0.000 1.279 210 P CA -0.460 62.707 63.100 0.113 0.000 0.867 210 P CB 1.065 32.796 31.700 0.052 0.000 1.127 211 L N 0.177 121.495 121.223 0.158 0.000 2.470 211 L HA 0.319 4.659 4.340 0.000 0.000 0.219 211 L C 0.297 177.216 176.870 0.081 0.000 1.071 211 L CA 0.437 55.391 54.840 0.189 0.000 0.850 211 L CB 0.044 42.276 42.059 0.289 0.000 1.040 211 L HN 0.402 nan 8.230 nan 0.000 0.475 212 Y N 0.008 120.122 120.300 -0.310 0.000 2.424 212 Y HA 0.400 4.950 4.550 0.000 0.000 0.323 212 Y C -3.059 172.589 175.900 -0.420 0.000 1.174 212 Y CA -1.812 55.905 58.100 -0.639 0.000 1.060 212 Y CB 1.918 39.382 38.460 -1.660 0.000 1.314 212 Y HN -0.236 nan 8.280 nan 0.000 0.439 213 P HA 0.370 nan 4.420 nan 0.000 0.279 213 P C -0.121 176.854 177.300 -0.542 0.000 1.252 213 P CA 0.431 62.931 63.100 -1.000 0.000 0.811 213 P CB 1.425 32.562 31.700 -0.939 0.000 1.035 214 A N 2.423 124.891 122.820 -0.587 0.000 1.892 214 A HA -0.184 4.136 4.320 0.000 0.000 0.218 214 A C 1.050 178.309 177.584 -0.543 0.000 1.188 214 A CA 2.221 53.687 52.037 -0.952 0.000 0.631 214 A CB -1.009 17.451 19.000 -0.901 0.000 0.822 214 A HN 0.767 nan 8.150 nan 0.000 0.447 215 N N -1.700 116.781 118.700 -0.365 0.000 2.622 215 N HA 0.161 4.901 4.740 0.000 0.000 0.293 215 N C -1.011 174.378 175.510 -0.202 0.000 1.788 215 N CA -0.331 52.580 53.050 -0.231 0.000 0.860 215 N CB -0.038 38.344 38.487 -0.175 0.000 1.388 215 N HN 0.349 nan 8.380 nan 0.000 0.496 216 N N -0.066 118.490 118.700 -0.240 0.000 3.277 216 N HA 0.400 5.140 4.740 0.000 0.000 0.278 216 N C -1.314 174.061 175.510 -0.225 0.000 1.544 216 N CA 0.087 53.010 53.050 -0.210 0.000 0.869 216 N CB 1.721 40.079 38.487 -0.215 0.000 1.584 216 N HN 0.246 nan 8.380 nan 0.000 0.564 217 T N -1.618 112.828 114.554 -0.180 0.000 2.927 217 T HA 0.851 5.201 4.350 0.000 0.000 0.286 217 T C 0.127 174.743 174.700 -0.140 0.000 1.040 217 T CA -0.574 61.438 62.100 -0.147 0.000 1.010 217 T CB 1.244 70.058 68.868 -0.089 0.000 1.177 217 T HN 0.538 nan 8.240 nan 0.000 0.546 218 V N -2.834 117.040 119.914 -0.066 0.000 3.226 218 V HA 0.812 4.932 4.120 0.000 0.000 0.304 218 V C -0.101 176.036 176.094 0.072 0.000 1.336 218 V CA -1.138 61.146 62.300 -0.026 0.000 1.066 218 V CB 1.203 32.986 31.823 -0.067 0.000 1.087 218 V HN 1.142 nan 8.190 nan 0.000 0.451 219 S N 0.020 115.750 115.700 0.050 0.000 2.549 219 S HA 0.145 4.615 4.470 0.000 0.000 0.279 219 S C 1.061 175.632 174.600 -0.048 0.000 1.321 219 S CA 0.677 58.900 58.200 0.038 0.000 1.054 219 S CB 0.958 64.162 63.200 0.008 0.000 0.899 219 S HN 1.169 nan 8.310 nan 0.000 0.497 220 Q N 2.638 122.262 119.800 -0.293 0.000 2.248 220 Q HA -0.189 4.151 4.340 0.000 0.000 0.208 220 Q C 1.104 176.922 176.000 -0.302 0.000 0.984 220 Q CA 1.819 57.184 55.803 -0.730 0.000 0.875 220 Q CB -0.048 27.769 28.738 -1.534 0.000 0.910 220 Q HN 0.825 nan 8.270 nan 0.000 0.433 221 E N 0.926 121.025 120.200 -0.169 0.000 2.046 221 E HA -0.196 4.154 4.350 0.000 0.000 0.190 221 E C 2.013 178.603 176.600 -0.016 0.000 0.982 221 E CA 1.524 57.877 56.400 -0.079 0.000 0.800 221 E CB -0.236 29.434 29.700 -0.051 0.000 0.756 221 E HN 0.750 nan 8.360 nan 0.000 0.449 222 Q N 0.492 120.299 119.800 0.013 0.000 2.311 222 Q HA 0.180 4.520 4.340 0.000 0.000 0.203 222 Q C 1.995 178.080 176.000 0.142 0.000 0.954 222 Q CA 1.004 56.853 55.803 0.076 0.000 0.885 222 Q CB -0.121 28.667 28.738 0.083 0.000 0.963 222 Q HN 0.142 nan 8.270 nan 0.000 0.471 223 A N 1.859 124.740 122.820 0.103 0.000 1.930 223 A HA -0.100 4.220 4.320 0.000 0.000 0.215 223 A C 1.852 179.535 177.584 0.166 0.000 1.176 223 A CA 1.057 53.193 52.037 0.166 0.000 0.632 223 A CB -0.255 18.819 19.000 0.124 0.000 0.819 223 A HN 0.238 nan 8.150 nan 0.000 0.445 224 N N -0.183 118.560 118.700 0.071 0.000 2.331 224 N HA -0.091 4.650 4.740 0.000 0.000 0.180 224 N C 1.576 177.130 175.510 0.073 0.000 1.019 224 N CA 1.225 54.309 53.050 0.057 0.000 0.881 224 N CB -0.170 38.314 38.487 -0.004 0.000 0.972 224 N HN 0.585 nan 8.380 nan 0.000 0.435 225 K N -0.100 120.351 120.400 0.085 0.000 1.984 225 K HA -0.142 4.178 4.320 0.000 0.000 0.209 225 K C 1.892 178.543 176.600 0.085 0.000 1.046 225 K CA 1.198 57.527 56.287 0.070 0.000 0.934 225 K CB -0.285 32.259 32.500 0.073 0.000 0.717 225 K HN 0.095 nan 8.250 nan 0.000 0.438 226 W N 1.424 122.692 121.300 -0.054 0.000 2.321 226 W HA -0.243 4.417 4.660 0.000 0.000 0.306 226 W C 1.688 178.163 176.519 -0.074 0.000 1.217 226 W CA 1.557 58.822 57.345 -0.134 0.000 1.257 226 W CB -0.264 29.038 29.460 -0.263 0.000 1.145 226 W HN 0.146 nan 8.180 nan 0.000 0.509 227 L N -0.450 120.897 121.223 0.206 0.000 2.083 227 L HA -0.207 4.133 4.340 0.000 0.000 0.209 227 L C 2.270 179.108 176.870 -0.054 0.000 1.083 227 L CA 2.127 57.024 54.840 0.095 0.000 0.752 227 L CB -0.953 41.199 42.059 0.154 0.000 0.899 227 L HN -0.066 nan 8.230 nan 0.000 0.433 228 T N -1.202 113.326 114.554 -0.044 0.000 3.118 228 T HA -0.099 4.251 4.350 0.000 0.000 0.260 228 T C 1.383 176.009 174.700 -0.123 0.000 1.139 228 T CA 0.804 62.863 62.100 -0.067 0.000 1.085 228 T CB 0.026 68.873 68.868 -0.035 0.000 0.934 228 T HN 0.371 nan 8.240 nan 0.000 0.518 229 E N 0.328 120.405 120.200 -0.207 0.000 2.340 229 E HA 0.089 4.439 4.350 0.000 0.000 0.194 229 E C 1.117 177.524 176.600 -0.322 0.000 0.996 229 E CA 0.277 56.523 56.400 -0.257 0.000 0.869 229 E CB 0.305 29.825 29.700 -0.300 0.000 0.835 229 E HN 0.351 nan 8.360 nan 0.000 0.493 230 L N -3.614 117.364 121.223 -0.408 0.000 2.857 230 L HA 0.590 4.930 4.340 0.000 0.000 0.249 230 L C 0.857 177.584 176.870 -0.238 0.000 1.172 230 L CA 0.565 55.181 54.840 -0.373 0.000 0.980 230 L CB 0.007 41.724 42.059 -0.570 0.000 1.299 230 L HN 0.092 nan 8.230 nan 0.000 0.535 231 G N 0.043 108.735 108.800 -0.181 0.000 1.801 231 G HA2 0.257 4.217 3.960 0.000 0.000 0.203 231 G HA3 0.257 4.217 3.960 0.000 0.000 0.203 231 G C 0.687 175.535 174.900 -0.087 0.000 2.274 231 G CA 0.387 45.413 45.100 -0.123 0.000 1.481 231 G HN 1.086 nan 8.290 nan 0.000 0.471 232 G N -1.827 106.934 108.800 -0.065 0.000 3.006 232 G HA2 0.069 4.029 3.960 0.000 0.000 0.195 232 G HA3 0.069 4.029 3.960 0.000 0.000 0.195 232 G C 1.369 176.266 174.900 -0.006 0.000 1.034 232 G CA 1.656 46.740 45.100 -0.026 0.000 0.807 232 G HN 1.833 nan 8.290 nan 0.000 0.469 233 T N 0.695 115.235 114.554 -0.023 0.000 2.978 233 T HA 0.231 4.581 4.350 0.000 0.000 0.262 233 T C 2.460 177.164 174.700 0.006 0.000 1.063 233 T CA 1.391 63.484 62.100 -0.012 0.000 1.140 233 T CB -0.273 68.577 68.868 -0.031 0.000 0.886 233 T HN 0.368 nan 8.240 nan 0.000 0.470 234 I N 1.000 121.561 120.570 -0.016 0.000 2.127 234 I HA 0.070 4.240 4.170 0.000 0.000 0.241 234 I C 1.662 177.852 176.117 0.122 0.000 1.075 234 I CA 1.076 62.376 61.300 -0.000 0.000 1.334 234 I CB -0.596 37.346 38.000 -0.097 0.000 1.040 234 I HN 0.342 nan 8.210 nan 0.000 0.405 235 G N 0.127 109.002 108.800 0.125 0.000 2.685 235 G HA2 0.505 4.465 3.960 0.000 0.000 0.298 235 G HA3 0.505 4.465 3.960 0.000 0.000 0.298 235 G C -1.194 173.789 174.900 0.139 0.000 1.277 235 G CA -0.407 44.800 45.100 0.178 0.000 0.986 235 G HN -0.065 nan 8.290 nan 0.000 0.487 236 K N 0.319 120.805 120.400 0.144 0.000 2.443 236 K HA 0.495 4.815 4.320 0.000 0.000 0.252 236 K C -0.985 175.698 176.600 0.137 0.000 0.933 236 K CA -0.564 55.795 56.287 0.119 0.000 0.792 236 K CB 2.637 35.193 32.500 0.094 0.000 1.185 236 K HN 0.274 nan 8.250 nan 0.000 0.425 237 V N 3.266 123.262 119.914 0.137 0.000 2.637 237 V HA 0.195 4.315 4.120 0.000 0.000 0.296 237 V C -0.401 175.802 176.094 0.182 0.000 1.046 237 V CA 0.549 62.949 62.300 0.165 0.000 1.066 237 V CB 1.249 33.156 31.823 0.139 0.000 0.968 237 V HN 0.947 nan 8.190 nan 0.000 0.483 238 S N 4.357 120.188 115.700 0.218 0.000 2.625 238 S HA 0.550 5.020 4.470 0.000 0.000 0.271 238 S C -1.076 173.561 174.600 0.062 0.000 1.161 238 S CA -0.852 57.444 58.200 0.160 0.000 0.820 238 S CB 1.951 65.194 63.200 0.070 0.000 1.137 238 S HN 0.733 nan 8.310 nan 0.000 0.470 239 Q N 0.346 120.025 119.800 -0.202 0.000 2.353 239 Q HA 0.505 4.845 4.340 0.000 0.000 0.268 239 Q C -0.499 175.326 176.000 -0.291 0.000 1.045 239 Q CA -0.692 54.760 55.803 -0.584 0.000 0.811 239 Q CB 1.598 29.663 28.738 -1.123 0.000 1.305 239 Q HN 0.709 nan 8.270 nan 0.000 0.447 240 K N 1.823 122.075 120.400 -0.247 0.000 2.183 240 K HA 0.276 4.596 4.320 0.000 0.000 0.218 240 K C -0.212 176.292 176.600 -0.159 0.000 1.025 240 K CA 0.055 56.251 56.287 -0.151 0.000 0.944 240 K CB 0.496 32.929 32.500 -0.111 0.000 0.936 240 K HN 0.547 nan 8.250 nan 0.000 0.460 241 N N -2.268 116.337 118.700 -0.158 0.000 6.319 241 N HA 0.107 4.847 4.740 0.000 0.000 0.120 241 N C -0.672 174.780 175.510 -0.098 0.000 0.961 241 N CA 0.791 53.761 53.050 -0.134 0.000 1.228 241 N CB 1.271 39.697 38.487 -0.100 0.000 1.394 241 N HN 0.462 nan 8.380 nan 0.000 1.112 242 G N -0.018 108.731 108.800 -0.084 0.000 2.336 242 G HA2 0.305 4.265 3.960 0.000 0.000 0.194 242 G HA3 0.305 4.265 3.960 0.000 0.000 0.194 242 G C 0.427 175.301 174.900 -0.044 0.000 0.999 242 G CA 0.517 45.583 45.100 -0.057 0.000 0.669 242 G HN 1.418 nan 8.290 nan 0.000 0.482 243 G N -1.350 107.410 108.800 -0.066 0.000 2.360 243 G HA2 0.547 4.507 3.960 0.000 0.000 0.276 243 G HA3 0.547 4.507 3.960 0.000 0.000 0.276 243 G C -1.542 173.312 174.900 -0.076 0.000 1.256 243 G CA -0.134 44.969 45.100 0.005 0.000 0.890 243 G HN 0.707 nan 8.290 nan 0.000 0.486 244 Y N -1.136 119.135 120.300 -0.048 0.000 2.630 244 Y HA 0.781 5.331 4.550 0.000 0.000 0.337 244 Y C 0.420 176.279 175.900 -0.068 0.000 1.051 244 Y CA -0.206 57.872 58.100 -0.037 0.000 1.121 244 Y CB 2.358 40.813 38.460 -0.009 0.000 1.299 244 Y HN 0.969 nan 8.280 nan 0.000 0.498 245 V N -0.893 119.089 119.914 0.113 0.000 3.120 245 V HA 0.659 4.779 4.120 0.000 0.000 0.303 245 V C -1.966 174.182 176.094 0.089 0.000 1.238 245 V CA -0.922 61.386 62.300 0.014 0.000 1.008 245 V CB 1.743 33.529 31.823 -0.063 0.000 1.064 245 V HN 0.438 nan 8.190 nan 0.000 0.434 246 V N 4.763 124.729 119.914 0.087 0.000 2.304 246 V HA 0.496 4.616 4.120 0.000 0.000 0.262 246 V C 0.824 177.010 176.094 0.154 0.000 1.061 246 V CA 0.581 62.987 62.300 0.178 0.000 0.872 246 V CB 0.485 32.501 31.823 0.321 0.000 1.077 246 V HN 1.190 nan 8.190 nan 0.000 0.480 247 S N 5.574 121.356 115.700 0.137 0.000 2.669 247 S HA 0.633 5.103 4.470 0.000 0.000 0.270 247 S C -0.044 174.648 174.600 0.153 0.000 1.225 247 S CA -0.799 57.476 58.200 0.125 0.000 0.991 247 S CB 1.220 64.474 63.200 0.089 0.000 0.987 247 S HN 0.419 nan 8.310 nan 0.000 0.552 248 I N 2.171 122.826 120.570 0.140 0.000 2.556 248 I HA 0.061 4.231 4.170 0.000 0.000 0.284 248 I C 0.567 176.750 176.117 0.110 0.000 1.114 248 I CA -0.216 61.171 61.300 0.144 0.000 1.418 248 I CB 0.070 38.110 38.000 0.068 0.000 1.394 248 I HN 0.616 nan 8.210 nan 0.000 0.552 249 N N 7.658 126.436 118.700 0.130 0.000 2.420 249 N HA 0.106 4.846 4.740 0.000 0.000 0.262 249 N C 0.168 175.705 175.510 0.046 0.000 1.144 249 N CA 0.012 53.115 53.050 0.088 0.000 0.952 249 N CB 0.743 39.285 38.487 0.090 0.000 1.081 249 N HN 0.444 nan 8.380 nan 0.000 0.480 250 M N 2.546 122.164 119.600 0.030 0.000 2.551 250 M HA 0.048 4.529 4.480 0.000 0.000 0.252 250 M C 1.063 177.362 176.300 -0.001 0.000 1.219 250 M CA 0.044 55.347 55.300 0.004 0.000 0.978 250 M CB -0.985 31.629 32.600 0.022 0.000 1.533 250 M HN 0.399 nan 8.290 nan 0.000 0.474 251 T N 1.698 116.255 114.554 0.004 0.000 2.708 251 T HA -0.065 4.285 4.350 0.000 0.000 0.266 251 T C -0.703 173.982 174.700 -0.025 0.000 1.037 251 T CA 1.445 63.544 62.100 -0.001 0.000 1.146 251 T CB -1.041 67.830 68.868 0.004 0.000 0.865 251 T HN 0.238 nan 8.240 nan 0.000 0.435 252 P HA -0.056 nan 4.420 nan 0.000 0.215 252 P C 1.437 178.670 177.300 -0.110 0.000 1.157 252 P CA 0.919 63.957 63.100 -0.104 0.000 0.874 252 P CB -0.209 31.401 31.700 -0.151 0.000 0.790 253 I N -0.422 120.091 120.570 -0.094 0.000 2.315 253 I HA -0.175 3.995 4.170 0.000 0.000 0.248 253 I C 1.741 177.869 176.117 0.018 0.000 1.117 253 I CA 1.588 62.862 61.300 -0.043 0.000 1.404 253 I CB -1.638 36.349 38.000 -0.021 0.000 1.071 253 I HN 0.011 nan 8.210 nan 0.000 0.419 254 D N 1.311 121.719 120.400 0.014 0.000 2.084 254 D HA -0.164 4.476 4.640 0.000 0.000 0.194 254 D C 1.908 178.233 176.300 0.043 0.000 0.990 254 D CA 1.383 55.402 54.000 0.033 0.000 0.826 254 D CB -0.449 40.366 40.800 0.025 0.000 0.971 254 D HN 0.465 nan 8.370 nan 0.000 0.453 255 N N 0.054 118.769 118.700 0.024 0.000 2.149 255 N HA -0.120 4.620 4.740 0.000 0.000 0.188 255 N C 1.958 177.510 175.510 0.070 0.000 1.019 255 N CA 0.847 53.916 53.050 0.032 0.000 0.857 255 N CB -0.080 38.407 38.487 0.001 0.000 0.997 255 N HN 0.175 nan 8.380 nan 0.000 0.426 256 M N 0.411 120.054 119.600 0.072 0.000 2.117 256 M HA -0.110 4.370 4.480 0.000 0.000 0.262 256 M C 1.925 178.373 176.300 0.246 0.000 1.065 256 M CA 1.362 56.768 55.300 0.177 0.000 1.114 256 M CB -0.355 32.339 32.600 0.155 0.000 1.361 256 M HN 0.193 nan 8.290 nan 0.000 0.408 257 L N -0.248 121.076 121.223 0.168 0.000 2.156 257 L HA -0.173 4.167 4.340 0.000 0.000 0.208 257 L C 2.542 179.487 176.870 0.124 0.000 1.095 257 L CA 1.049 55.977 54.840 0.147 0.000 0.770 257 L CB -0.553 41.568 42.059 0.103 0.000 0.914 257 L HN 0.303 nan 8.230 nan 0.000 0.439 258 K N -0.404 120.061 120.400 0.108 0.000 2.097 258 K HA -0.155 4.165 4.320 0.000 0.000 0.205 258 K C 2.334 179.004 176.600 0.118 0.000 1.050 258 K CA 1.368 57.710 56.287 0.091 0.000 0.938 258 K CB 0.048 32.590 32.500 0.070 0.000 0.718 258 K HN 0.028 nan 8.250 nan 0.000 0.442 259 S N 0.605 116.408 115.700 0.171 0.000 2.368 259 S HA -0.012 4.458 4.470 0.000 0.000 0.224 259 S C 1.754 176.512 174.600 0.263 0.000 1.029 259 S CA 0.893 59.239 58.200 0.244 0.000 0.988 259 S CB -0.098 63.297 63.200 0.324 0.000 0.838 259 S HN 0.263 nan 8.310 nan 0.000 0.462 260 L N 0.938 122.317 121.223 0.259 0.000 2.109 260 L HA -0.078 4.262 4.340 0.000 0.000 0.207 260 L C 2.137 179.033 176.870 0.043 0.000 1.086 260 L CA 0.963 55.884 54.840 0.135 0.000 0.760 260 L CB -0.462 41.685 42.059 0.147 0.000 0.910 260 L HN 0.190 nan 8.230 nan 0.000 0.437 261 D N -0.089 120.348 120.400 0.062 0.000 2.117 261 D HA -0.208 4.432 4.640 0.000 0.000 0.197 261 D C 1.862 178.176 176.300 0.023 0.000 0.987 261 D CA 1.220 55.239 54.000 0.031 0.000 0.829 261 D CB -0.244 40.580 40.800 0.039 0.000 0.961 261 D HN 0.219 nan 8.370 nan 0.000 0.460 262 N N 0.232 118.959 118.700 0.045 0.000 2.453 262 N HA -0.059 4.681 4.740 0.000 0.000 0.183 262 N C 1.849 177.371 175.510 0.019 0.000 1.041 262 N CA 0.235 53.309 53.050 0.039 0.000 0.900 262 N CB -0.148 38.377 38.487 0.064 0.000 0.961 262 N HN 0.121 nan 8.380 nan 0.000 0.443 263 L N -1.148 120.072 121.223 -0.004 0.000 2.013 263 L HA -0.005 4.335 4.340 0.000 0.000 0.212 263 L C 1.373 178.210 176.870 -0.054 0.000 1.073 263 L CA 1.459 56.264 54.840 -0.058 0.000 0.753 263 L CB -0.832 41.132 42.059 -0.158 0.000 0.890 263 L HN 0.469 nan 8.230 nan 0.000 0.432 264 G N -2.522 106.248 108.800 -0.050 0.000 2.340 264 G HA2 0.121 4.081 3.960 0.000 0.000 0.282 264 G HA3 0.121 4.081 3.960 0.000 0.000 0.282 264 G C -0.201 174.669 174.900 -0.050 0.000 1.312 264 G CA -0.677 44.398 45.100 -0.043 0.000 0.942 264 G HN 0.385 nan 8.290 nan 0.000 0.495 265 G N -0.335 108.438 108.800 -0.044 0.000 2.583 265 G HA2 0.426 4.386 3.960 0.000 0.000 0.230 265 G HA3 0.426 4.386 3.960 0.000 0.000 0.230 265 G C 0.234 175.098 174.900 -0.061 0.000 1.249 265 G CA 0.938 46.011 45.100 -0.045 0.000 0.857 265 G HN 1.379 nan 8.290 nan 0.000 0.569 266 N N -0.682 117.983 118.700 -0.057 0.000 2.457 266 N HA 0.588 5.329 4.740 0.000 0.000 0.290 266 N C 0.430 175.902 175.510 -0.063 0.000 1.232 266 N CA -0.432 52.576 53.050 -0.071 0.000 0.852 266 N CB 1.646 40.092 38.487 -0.068 0.000 1.313 266 N HN 0.456 nan 8.380 nan 0.000 0.522 267 G N -1.331 107.425 108.800 -0.073 0.000 3.702 267 G HA2 0.179 4.139 3.960 0.000 0.000 0.288 267 G HA3 0.179 4.139 3.960 0.000 0.000 0.288 267 G C -0.591 174.236 174.900 -0.122 0.000 1.193 267 G CA -0.103 44.936 45.100 -0.101 0.000 0.952 267 G HN 0.616 nan 8.290 nan 0.000 0.544 268 E N -0.049 120.088 120.200 -0.105 0.000 2.294 268 E HA 0.444 4.794 4.350 0.000 0.000 0.272 268 E C -1.782 174.757 176.600 -0.101 0.000 0.896 268 E CA -0.478 55.858 56.400 -0.107 0.000 0.802 268 E CB 2.639 32.291 29.700 -0.080 0.000 1.267 268 E HN -0.026 nan 8.360 nan 0.000 0.406 269 V N 4.603 124.443 119.914 -0.123 0.000 2.769 269 V HA 0.623 4.743 4.120 0.000 0.000 0.312 269 V C -0.989 175.039 176.094 -0.110 0.000 1.061 269 V CA -0.559 61.673 62.300 -0.113 0.000 0.931 269 V CB 2.025 33.769 31.823 -0.131 0.000 1.010 269 V HN 0.496 nan 8.190 nan 0.000 0.433 270 V N 5.574 125.439 119.914 -0.083 0.000 2.384 270 V HA 0.671 4.791 4.120 0.000 0.000 0.287 270 V C -0.636 175.425 176.094 -0.054 0.000 1.020 270 V CA -0.674 61.583 62.300 -0.072 0.000 0.850 270 V CB 1.008 32.798 31.823 -0.056 0.000 0.987 270 V HN 0.670 nan 8.190 nan 0.000 0.436 271 L N 4.019 125.215 121.223 -0.045 0.000 2.365 271 L HA 0.618 4.958 4.340 0.000 0.000 0.273 271 L C 0.275 177.159 176.870 0.024 0.000 1.000 271 L CA -0.832 54.007 54.840 -0.001 0.000 0.819 271 L CB 1.684 43.758 42.059 0.025 0.000 1.284 271 L HN 0.783 nan 8.230 nan 0.000 0.418 272 D N 0.907 121.328 120.400 0.035 0.000 2.346 272 D HA -0.102 4.538 4.640 0.000 0.000 0.236 272 D C 0.321 176.675 176.300 0.090 0.000 1.259 272 D CA -0.294 53.731 54.000 0.042 0.000 0.898 272 D CB 1.081 41.904 40.800 0.038 0.000 1.178 272 D HN 0.737 nan 8.370 nan 0.000 0.457 273 N N 0.118 118.869 118.700 0.085 0.000 2.036 273 N HA -0.232 4.508 4.740 0.000 0.000 0.195 273 N C 1.948 177.561 175.510 0.171 0.000 1.037 273 N CA 1.708 54.841 53.050 0.138 0.000 0.855 273 N CB -0.240 38.306 38.487 0.098 0.000 1.033 273 N HN 0.592 nan 8.380 nan 0.000 0.423 274 A N 1.242 124.130 122.820 0.113 0.000 1.927 274 A HA -0.231 4.089 4.320 0.000 0.000 0.220 274 A C 2.178 179.833 177.584 0.117 0.000 1.185 274 A CA 1.762 53.858 52.037 0.100 0.000 0.639 274 A CB -0.627 18.415 19.000 0.069 0.000 0.820 274 A HN 0.399 nan 8.150 nan 0.000 0.451 275 K N -2.051 118.424 120.400 0.125 0.000 2.057 275 K HA -0.149 4.171 4.320 0.000 0.000 0.206 275 K C 1.949 178.671 176.600 0.203 0.000 1.050 275 K CA 1.463 57.830 56.287 0.134 0.000 0.935 275 K CB -0.352 32.206 32.500 0.098 0.000 0.715 275 K HN 0.600 nan 8.250 nan 0.000 0.439 276 Y N 1.570 121.938 120.300 0.113 0.000 2.089 276 Y HA -0.308 4.242 4.550 0.000 0.000 0.282 276 Y C 2.379 178.445 175.900 0.277 0.000 1.139 276 Y CA 1.658 59.867 58.100 0.181 0.000 1.123 276 Y CB -0.096 38.432 38.460 0.113 0.000 0.980 276 Y HN 0.119 nan 8.280 nan 0.000 0.493 277 Q N 0.509 120.359 119.800 0.085 0.000 2.077 277 Q HA -0.277 4.063 4.340 0.000 0.000 0.206 277 Q C 2.566 178.546 176.000 -0.032 0.000 0.989 277 Q CA 1.699 57.483 55.803 -0.032 0.000 0.853 277 Q CB -1.023 27.768 28.738 0.087 0.000 0.907 277 Q HN 0.681 nan 8.270 nan 0.000 0.418 278 A N 0.281 123.132 122.820 0.051 0.000 1.917 278 A HA -0.211 4.109 4.320 0.000 0.000 0.219 278 A C 1.856 179.478 177.584 0.064 0.000 1.182 278 A CA 1.674 53.745 52.037 0.056 0.000 0.633 278 A CB -1.119 17.931 19.000 0.085 0.000 0.819 278 A HN 0.615 nan 8.150 nan 0.000 0.448 279 W N 0.989 122.242 121.300 -0.078 0.000 2.407 279 W HA -0.139 4.521 4.660 0.000 0.000 0.305 279 W C 1.891 178.365 176.519 -0.076 0.000 1.196 279 W CA 1.509 58.817 57.345 -0.062 0.000 1.311 279 W CB -0.320 29.100 29.460 -0.067 0.000 1.135 279 W HN 0.368 nan 8.180 nan 0.000 0.514 280 N N 0.993 119.466 118.700 -0.379 0.000 2.149 280 N HA -0.210 4.530 4.740 0.000 0.000 0.188 280 N C 1.770 177.065 175.510 -0.358 0.000 1.019 280 N CA 2.271 54.946 53.050 -0.626 0.000 0.857 280 N CB -0.833 37.349 38.487 -0.509 0.000 0.997 280 N HN 0.295 nan 8.380 nan 0.000 0.426 281 A N 0.016 122.706 122.820 -0.216 0.000 1.883 281 A HA -0.043 4.277 4.320 0.000 0.000 0.217 281 A C 2.380 179.880 177.584 -0.140 0.000 1.186 281 A CA 2.084 54.046 52.037 -0.126 0.000 0.624 281 A CB -1.379 17.580 19.000 -0.068 0.000 0.822 281 A HN 0.421 nan 8.150 nan 0.000 0.444 282 G N -1.383 107.316 108.800 -0.169 0.000 2.433 282 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 282 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 282 G C 1.472 176.259 174.900 -0.188 0.000 1.186 282 G CA 1.138 46.151 45.100 -0.145 0.000 0.779 282 G HN 0.437 nan 8.290 nan 0.000 0.543 283 F N 2.300 121.924 119.950 -0.543 0.000 2.043 283 F HA -0.176 4.351 4.527 0.000 0.000 0.297 283 F C 3.067 178.723 175.800 -0.239 0.000 1.121 283 F CA 2.142 59.844 58.000 -0.497 0.000 1.199 283 F CB -0.461 37.935 39.000 -1.006 0.000 0.968 283 F HN 0.172 nan 8.300 nan 0.000 0.478 284 S N 0.581 116.231 115.700 -0.084 0.000 2.374 284 S HA -0.287 4.184 4.470 0.000 0.000 0.227 284 S C 2.282 176.826 174.600 -0.094 0.000 1.037 284 S CA 1.166 59.338 58.200 -0.047 0.000 1.024 284 S CB -1.125 62.066 63.200 -0.015 0.000 0.861 284 S HN 0.586 nan 8.310 nan 0.000 0.456 285 A N 2.304 125.058 122.820 -0.111 0.000 1.859 285 A HA -0.218 4.102 4.320 0.000 0.000 0.217 285 A C 2.116 179.624 177.584 -0.126 0.000 1.198 285 A CA 1.729 53.707 52.037 -0.098 0.000 0.629 285 A CB -0.734 18.212 19.000 -0.089 0.000 0.830 285 A HN 0.395 nan 8.150 nan 0.000 0.446 286 E N -0.011 120.079 120.200 -0.183 0.000 2.070 286 E HA -0.258 4.092 4.350 0.000 0.000 0.197 286 E C 1.725 178.179 176.600 -0.244 0.000 1.004 286 E CA 1.583 57.850 56.400 -0.222 0.000 0.805 286 E CB -0.698 28.827 29.700 -0.292 0.000 0.744 286 E HN 0.740 nan 8.360 nan 0.000 0.451 287 D N 0.945 121.197 120.400 -0.246 0.000 2.116 287 D HA -0.199 4.441 4.640 0.000 0.000 0.193 287 D C 1.763 178.050 176.300 -0.023 0.000 0.998 287 D CA 1.309 55.263 54.000 -0.078 0.000 0.836 287 D CB -0.031 40.864 40.800 0.159 0.000 0.951 287 D HN 0.065 nan 8.370 nan 0.000 0.449 288 E N -0.689 119.485 120.200 -0.043 0.000 2.204 288 E HA -0.100 4.250 4.350 0.000 0.000 0.194 288 E C 2.122 178.664 176.600 -0.097 0.000 0.989 288 E CA 0.960 57.326 56.400 -0.057 0.000 0.824 288 E CB -0.224 29.450 29.700 -0.043 0.000 0.756 288 E HN 0.374 nan 8.360 nan 0.000 0.477 289 T N 1.016 115.509 114.554 -0.102 0.000 2.788 289 T HA -0.125 4.225 4.350 0.000 0.000 0.268 289 T C 1.943 176.581 174.700 -0.103 0.000 1.044 289 T CA 1.195 63.236 62.100 -0.098 0.000 1.139 289 T CB -0.056 68.757 68.868 -0.091 0.000 0.867 289 T HN 0.152 nan 8.240 nan 0.000 0.454 290 M N 0.181 119.715 119.600 -0.109 0.000 2.193 290 M HA 0.034 4.514 4.480 0.000 0.000 0.265 290 M C 2.412 178.578 176.300 -0.224 0.000 1.071 290 M CA 1.301 56.572 55.300 -0.048 0.000 1.140 290 M CB -0.285 32.289 32.600 -0.042 0.000 1.369 290 M HN 0.030 nan 8.290 nan 0.000 0.423 291 K N 0.559 120.747 120.400 -0.353 0.000 2.113 291 K HA -0.212 4.108 4.320 0.000 0.000 0.208 291 K C 1.682 178.124 176.600 -0.263 0.000 1.047 291 K CA 1.774 57.804 56.287 -0.429 0.000 0.928 291 K CB -0.102 32.253 32.500 -0.241 0.000 0.716 291 K HN 0.195 nan 8.250 nan 0.000 0.446 292 N N 0.505 119.089 118.700 -0.194 0.000 2.051 292 N HA -0.118 4.622 4.740 0.000 0.000 0.192 292 N C 1.390 176.775 175.510 -0.209 0.000 1.049 292 N CA 1.467 54.419 53.050 -0.164 0.000 0.845 292 N CB -0.073 38.338 38.487 -0.127 0.000 1.031 292 N HN 0.123 nan 8.380 nan 0.000 0.425 293 N N 0.544 119.092 118.700 -0.253 0.000 2.184 293 N HA -0.166 4.574 4.740 0.000 0.000 0.190 293 N C 1.508 176.721 175.510 -0.496 0.000 1.011 293 N CA 0.533 53.356 53.050 -0.379 0.000 0.867 293 N CB -0.557 37.644 38.487 -0.477 0.000 0.993 293 N HN 0.264 nan 8.380 nan 0.000 0.433 294 L N 1.505 122.459 121.223 -0.449 0.000 2.012 294 L HA -0.145 4.195 4.340 0.000 0.000 0.210 294 L C 2.065 178.823 176.870 -0.186 0.000 1.073 294 L CA 1.733 56.387 54.840 -0.311 0.000 0.748 294 L CB -1.218 40.717 42.059 -0.208 0.000 0.891 294 L HN 0.072 nan 8.230 nan 0.000 0.431 295 Q N -1.223 118.476 119.800 -0.167 0.000 2.079 295 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 295 Q C 2.156 178.088 176.000 -0.113 0.000 0.974 295 Q CA 2.234 57.970 55.803 -0.111 0.000 0.840 295 Q CB -0.355 28.322 28.738 -0.101 0.000 0.898 295 Q HN 0.478 nan 8.270 nan 0.000 0.430 296 T N 0.484 114.948 114.554 -0.150 0.000 2.665 296 T HA -0.166 4.184 4.350 0.000 0.000 0.268 296 T C 1.411 176.031 174.700 -0.133 0.000 1.035 296 T CA 1.147 63.158 62.100 -0.148 0.000 1.151 296 T CB -0.221 68.543 68.868 -0.173 0.000 0.862 296 T HN 0.075 nan 8.240 nan 0.000 0.438 297 L N 0.890 122.035 121.223 -0.129 0.000 1.994 297 L HA -0.039 4.302 4.340 0.000 0.000 0.208 297 L C 2.697 179.580 176.870 0.022 0.000 1.071 297 L CA 1.296 56.115 54.840 -0.036 0.000 0.745 297 L CB -1.435 40.614 42.059 -0.017 0.000 0.892 297 L HN 0.146 nan 8.230 nan 0.000 0.431 298 V N -0.604 119.323 119.914 0.021 0.000 2.546 298 V HA -0.323 3.798 4.120 0.000 0.000 0.254 298 V C 2.578 178.683 176.094 0.019 0.000 1.076 298 V CA 1.389 63.727 62.300 0.064 0.000 1.087 298 V CB -0.574 31.263 31.823 0.024 0.000 0.674 298 V HN 0.544 nan 8.190 nan 0.000 0.470 299 Q N -0.110 119.663 119.800 -0.044 0.000 1.969 299 Q HA -0.204 4.136 4.340 0.000 0.000 0.198 299 Q C 2.404 178.331 176.000 -0.121 0.000 0.978 299 Q CA 1.421 57.177 55.803 -0.078 0.000 0.830 299 Q CB -0.219 28.459 28.738 -0.100 0.000 0.896 299 Q HN 0.486 nan 8.270 nan 0.000 0.431 300 K N 0.090 120.349 120.400 -0.234 0.000 2.228 300 K HA -0.198 4.122 4.320 0.000 0.000 0.205 300 K C 1.769 178.059 176.600 -0.516 0.000 1.045 300 K CA 1.297 57.264 56.287 -0.533 0.000 0.931 300 K CB -0.223 31.728 32.500 -0.914 0.000 0.727 300 K HN 0.340 nan 8.250 nan 0.000 0.458 301 Y N -0.242 119.870 120.300 -0.313 0.000 2.206 301 Y HA -0.226 4.324 4.550 0.000 0.000 0.292 301 Y C 2.593 178.477 175.900 -0.025 0.000 1.123 301 Y CA 0.874 58.935 58.100 -0.066 0.000 1.142 301 Y CB 0.059 38.561 38.460 0.070 0.000 1.006 301 Y HN 0.235 nan 8.280 nan 0.000 0.518 302 S N 0.176 115.881 115.700 0.008 0.000 2.368 302 S HA -0.272 4.198 4.470 0.000 0.000 0.225 302 S C 1.809 176.399 174.600 -0.017 0.000 1.030 302 S CA 1.484 59.638 58.200 -0.077 0.000 0.999 302 S CB -1.060 62.094 63.200 -0.076 0.000 0.844 302 S HN 0.649 nan 8.310 nan 0.000 0.459 303 N N 1.773 120.462 118.700 -0.019 0.000 2.069 303 N HA -0.179 4.561 4.740 0.000 0.000 0.191 303 N C 2.033 177.579 175.510 0.059 0.000 1.031 303 N CA 1.513 54.561 53.050 -0.004 0.000 0.852 303 N CB -0.581 37.881 38.487 -0.043 0.000 1.018 303 N HN 0.581 nan 8.380 nan 0.000 0.423 304 A N 0.813 123.707 122.820 0.122 0.000 1.948 304 A HA -0.204 4.116 4.320 0.000 0.000 0.220 304 A C 2.022 179.734 177.584 0.213 0.000 1.177 304 A CA 1.767 53.953 52.037 0.248 0.000 0.636 304 A CB -0.898 18.361 19.000 0.432 0.000 0.815 304 A HN 0.492 nan 8.150 nan 0.000 0.449 305 N N -0.550 118.248 118.700 0.163 0.000 2.142 305 N HA -0.133 4.607 4.740 0.000 0.000 0.186 305 N C 2.068 177.659 175.510 0.134 0.000 1.023 305 N CA 1.524 54.657 53.050 0.139 0.000 0.852 305 N CB -0.165 38.326 38.487 0.007 0.000 0.998 305 N HN 0.523 nan 8.380 nan 0.000 0.424 306 S N 0.883 116.626 115.700 0.071 0.000 2.351 306 S HA -0.153 4.317 4.470 0.000 0.000 0.220 306 S C 2.066 176.695 174.600 0.048 0.000 1.035 306 S CA 1.365 59.590 58.200 0.042 0.000 1.031 306 S CB -0.631 62.578 63.200 0.015 0.000 0.928 306 S HN 0.436 nan 8.310 nan 0.000 0.433 307 I N 0.029 120.627 120.570 0.046 0.000 2.194 307 I HA -0.141 4.029 4.170 0.000 0.000 0.246 307 I C 2.030 178.179 176.117 0.053 0.000 1.093 307 I CA 2.041 63.346 61.300 0.009 0.000 1.355 307 I CB -1.479 36.479 38.000 -0.069 0.000 1.046 307 I HN 0.436 nan 8.210 nan 0.000 0.413 308 F N 2.497 122.422 119.950 -0.043 0.000 2.134 308 F HA -0.201 4.326 4.527 0.000 0.000 0.299 308 F C 2.203 177.999 175.800 -0.007 0.000 1.097 308 F CA 2.228 60.219 58.000 -0.016 0.000 1.264 308 F CB -0.618 38.403 39.000 0.035 0.000 1.001 308 F HN 0.233 nan 8.300 nan 0.000 0.479 309 D N -0.310 120.115 120.400 0.041 0.000 2.117 309 D HA -0.237 4.403 4.640 0.000 0.000 0.198 309 D C 2.117 178.366 176.300 -0.085 0.000 0.982 309 D CA 1.611 55.581 54.000 -0.049 0.000 0.828 309 D CB -0.655 40.152 40.800 0.012 0.000 0.967 309 D HN 0.458 nan 8.370 nan 0.000 0.464 310 N N -0.373 118.296 118.700 -0.052 0.000 2.104 310 N HA -0.169 4.571 4.740 0.000 0.000 0.190 310 N C 2.158 177.617 175.510 -0.086 0.000 1.024 310 N CA 0.536 53.554 53.050 -0.054 0.000 0.853 310 N CB -0.174 38.292 38.487 -0.035 0.000 1.008 310 N HN 0.218 nan 8.380 nan 0.000 0.424 311 L N 1.311 122.458 121.223 -0.126 0.000 1.955 311 L HA -0.177 4.163 4.340 0.000 0.000 0.213 311 L C 2.675 179.432 176.870 -0.187 0.000 1.072 311 L CA 2.023 56.768 54.840 -0.159 0.000 0.755 311 L CB -0.725 41.211 42.059 -0.205 0.000 0.888 311 L HN 0.275 nan 8.230 nan 0.000 0.432 312 V N -2.716 117.026 119.914 -0.286 0.000 2.469 312 V HA -0.246 3.874 4.120 0.000 0.000 0.251 312 V C 2.565 178.590 176.094 -0.116 0.000 1.064 312 V CA 1.472 63.634 62.300 -0.229 0.000 1.066 312 V CB -0.793 30.856 31.823 -0.291 0.000 0.667 312 V HN 0.367 nan 8.190 nan 0.000 0.461 313 K N 0.503 120.849 120.400 -0.091 0.000 2.026 313 K HA -0.085 4.235 4.320 0.000 0.000 0.208 313 K C 2.383 178.962 176.600 -0.035 0.000 1.048 313 K CA 1.785 58.048 56.287 -0.040 0.000 0.929 313 K CB -0.784 31.695 32.500 -0.034 0.000 0.713 313 K HN 0.576 nan 8.250 nan 0.000 0.439 314 V N 0.741 120.625 119.914 -0.050 0.000 2.591 314 V HA -0.132 3.989 4.120 0.000 0.000 0.249 314 V C 2.060 178.122 176.094 -0.055 0.000 1.053 314 V CA 0.994 63.268 62.300 -0.044 0.000 1.068 314 V CB -0.204 31.592 31.823 -0.044 0.000 0.689 314 V HN 0.080 nan 8.190 nan 0.000 0.462 315 L N 0.789 121.969 121.223 -0.070 0.000 2.083 315 L HA -0.085 4.255 4.340 0.000 0.000 0.209 315 L C 2.859 179.696 176.870 -0.054 0.000 1.083 315 L CA 2.437 57.236 54.840 -0.068 0.000 0.752 315 L CB -1.259 40.753 42.059 -0.079 0.000 0.899 315 L HN 0.546 nan 8.230 nan 0.000 0.433 316 S N -1.506 114.158 115.700 -0.060 0.000 2.368 316 S HA -0.147 4.323 4.470 0.000 0.000 0.224 316 S C 2.150 176.727 174.600 -0.038 0.000 1.029 316 S CA 1.511 59.667 58.200 -0.073 0.000 0.988 316 S CB -0.115 63.046 63.200 -0.065 0.000 0.838 316 S HN 0.551 nan 8.310 nan 0.000 0.462 317 S N 0.770 116.460 115.700 -0.016 0.000 2.368 317 S HA -0.092 4.378 4.470 0.000 0.000 0.225 317 S C 2.005 176.596 174.600 -0.014 0.000 1.030 317 S CA 1.691 59.888 58.200 -0.005 0.000 0.999 317 S CB -1.048 62.149 63.200 -0.005 0.000 0.844 317 S HN 0.629 nan 8.310 nan 0.000 0.459 318 T N 3.087 117.622 114.554 -0.032 0.000 2.674 318 T HA -0.037 4.313 4.350 0.000 0.000 0.265 318 T C 1.783 176.476 174.700 -0.010 0.000 1.039 318 T CA 1.164 63.237 62.100 -0.045 0.000 1.150 318 T CB -0.390 68.424 68.868 -0.090 0.000 0.864 318 T HN 0.182 nan 8.240 nan 0.000 0.427 319 I N 1.790 122.368 120.570 0.014 0.000 2.151 319 I HA -0.164 4.006 4.170 0.000 0.000 0.243 319 I C 2.636 178.781 176.117 0.046 0.000 1.080 319 I CA 1.381 62.726 61.300 0.075 0.000 1.339 319 I CB -1.721 36.308 38.000 0.049 0.000 1.039 319 I HN 0.186 nan 8.210 nan 0.000 0.409 320 S N 0.852 116.558 115.700 0.010 0.000 2.359 320 S HA -0.146 4.324 4.470 0.000 0.000 0.224 320 S C 1.820 176.436 174.600 0.027 0.000 1.035 320 S CA 1.507 59.715 58.200 0.013 0.000 1.018 320 S CB -0.420 62.788 63.200 0.014 0.000 0.876 320 S HN 0.440 nan 8.310 nan 0.000 0.448 321 S N 0.333 116.047 115.700 0.022 0.000 2.805 321 S HA 0.100 4.570 4.470 0.000 0.000 0.230 321 S C 0.499 175.124 174.600 0.041 0.000 0.968 321 S CA -0.051 58.162 58.200 0.022 0.000 0.976 321 S CB -0.729 62.474 63.200 0.004 0.000 0.787 321 S HN 0.435 nan 8.310 nan 0.000 0.533 322 C N 0.000 119.344 119.300 0.073 0.000 2.653 322 C HA 0.000 4.460 4.460 0.000 0.000 0.325 322 C CA 0.000 59.099 59.018 0.134 0.000 1.963 322 C CB 0.000 27.881 27.740 0.235 0.000 2.134 322 C HN 0.000 nan 8.230 nan 0.000 0.568