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 3e3x_1_A DATA FIRST_RESID 26 DATA SEQUENCE VDEPTVTXTF QVNTSPFAGX EGXFVTSRNI LERLEKELVH NVALRVEQTD DATA SEQUENCE DPDKFRVSGR GELHLSILIE NXRREGFELA VSRPEVIIXE EDGQLXEPFE DATA SEQUENCE TVTIDVXEEH QGGIXENIGL RXGELXDXAP DGKGRVRXDF IXPSRGLIGF DATA SEQUENCE QTEFXTLTSG SGLLYHTFDH YGPHXGGNIG QRVNGVLIAN AAGKALTNAL DATA SEQUENCE FNLQERGRLF IGHGVEVYEG XVIGIHSRDN DLTVNALKXX XXXXXXXXXX DATA SEQUENCE XXAQVLTPPI VXTLEQALEF IDDDELVEVT PESIRIRKXF LTESDRXRAS 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 26 V HA 0.000 nan 4.120 nan 0.000 0.244 26 V C 0.000 176.101 176.094 0.011 0.000 1.182 26 V CA 0.000 62.336 62.300 0.061 0.000 1.235 26 V CB 0.000 31.863 31.823 0.067 0.000 1.184 27 D N 1.925 122.326 120.400 0.003 0.000 2.144 27 D HA -0.019 4.622 4.640 0.001 0.000 0.200 27 D C 0.830 177.110 176.300 -0.035 0.000 0.978 27 D CA 1.401 55.393 54.000 -0.013 0.000 0.833 27 D CB 0.051 40.846 40.800 -0.010 0.000 0.961 27 D HN 0.734 nan 8.370 nan 0.000 0.470 28 E N 2.055 122.228 120.200 -0.044 0.000 2.344 28 E HA 0.116 4.467 4.350 0.001 0.000 0.270 28 E C -2.158 174.374 176.600 -0.113 0.000 1.021 28 E CA -1.322 55.037 56.400 -0.068 0.000 0.887 28 E CB 0.569 30.231 29.700 -0.062 0.000 0.997 28 E HN 0.242 nan 8.360 nan 0.000 0.429 29 P HA 0.030 nan 4.420 nan 0.000 0.276 29 P C 0.231 177.478 177.300 -0.089 0.000 1.252 29 P CA -0.204 62.851 63.100 -0.075 0.000 0.802 29 P CB 1.031 32.716 31.700 -0.026 0.000 1.035 30 T N -3.406 111.092 114.554 -0.093 0.000 3.016 30 T HA 0.302 4.653 4.350 0.001 0.000 0.271 30 T C 0.211 174.905 174.700 -0.011 0.000 0.968 30 T CA -0.086 61.976 62.100 -0.064 0.000 0.891 30 T CB -0.157 68.571 68.868 -0.234 0.000 1.149 30 T HN 0.177 nan 8.240 nan 0.000 0.524 31 V N 2.261 122.177 119.914 0.003 0.000 2.888 31 V HA 0.776 4.897 4.120 0.001 0.000 0.309 31 V C -0.239 175.871 176.094 0.027 0.000 1.114 31 V CA -0.516 61.797 62.300 0.021 0.000 0.940 31 V CB 2.261 34.103 31.823 0.031 0.000 1.021 31 V HN 0.678 nan 8.190 nan 0.000 0.426 35 F N 3.410 123.407 119.950 0.079 0.000 2.469 35 F HA 0.710 5.237 4.527 0.001 0.000 0.332 35 F C 0.522 176.416 175.800 0.156 0.000 1.103 35 F CA -0.928 57.130 58.000 0.098 0.000 0.979 35 F CB 1.898 40.953 39.000 0.091 0.000 1.137 35 F HN 0.624 nan 8.300 nan 0.000 0.463 36 Q N 0.317 120.274 119.800 0.262 0.000 2.511 36 Q HA 0.642 4.983 4.340 0.001 0.000 0.289 36 Q C -1.677 174.419 176.000 0.160 0.000 1.021 36 Q CA -1.209 54.708 55.803 0.190 0.000 0.785 36 Q CB 2.047 30.824 28.738 0.064 0.000 1.472 36 Q HN 0.240 nan 8.270 nan 0.000 0.411 37 V N 2.592 122.594 119.914 0.146 0.000 2.644 37 V HA -0.088 4.033 4.120 0.001 0.000 0.305 37 V C 0.436 176.569 176.094 0.065 0.000 1.053 37 V CA 0.243 62.615 62.300 0.119 0.000 1.186 37 V CB -0.107 31.772 31.823 0.093 0.000 0.895 37 V HN 0.770 nan 8.190 nan 0.000 0.490 38 N N 3.993 122.732 118.700 0.065 0.000 2.434 38 N HA 0.005 4.746 4.740 0.001 0.000 0.268 38 N C 0.890 176.399 175.510 -0.001 0.000 1.256 38 N CA 0.708 53.777 53.050 0.030 0.000 0.914 38 N CB 0.936 39.450 38.487 0.045 0.000 1.088 38 N HN 0.874 nan 8.380 nan 0.000 0.478 39 T N -0.729 113.803 114.554 -0.036 0.000 3.129 39 T HA 0.130 4.481 4.350 0.001 0.000 0.267 39 T C 0.777 175.395 174.700 -0.136 0.000 1.018 39 T CA -0.386 61.675 62.100 -0.066 0.000 0.903 39 T CB -0.517 68.313 68.868 -0.063 0.000 1.067 39 T HN 0.410 nan 8.240 nan 0.000 0.549 40 S N 1.949 117.536 115.700 -0.187 0.000 2.580 40 S HA 0.187 4.657 4.470 0.001 0.000 0.266 40 S C -1.505 172.847 174.600 -0.413 0.000 1.354 40 S CA -0.721 57.212 58.200 -0.446 0.000 1.008 40 S CB 0.517 63.355 63.200 -0.603 0.000 0.898 40 S HN 0.043 nan 8.310 nan 0.000 0.555 41 P HA 0.004 nan 4.420 nan 0.000 0.223 41 P C 0.484 177.777 177.300 -0.012 0.000 1.144 41 P CA 0.932 63.835 63.100 -0.329 0.000 0.783 41 P CB -0.075 31.384 31.700 -0.402 0.000 0.771 42 F N -0.770 119.046 119.950 -0.222 0.000 2.765 42 F HA 0.341 4.868 4.527 0.001 0.000 0.302 42 F C 1.370 177.141 175.800 -0.048 0.000 1.111 42 F CA -1.470 56.495 58.000 -0.059 0.000 1.359 42 F CB -1.480 37.550 39.000 0.050 0.000 1.097 42 F HN -0.213 nan 8.300 nan 0.000 0.577 43 A N 0.469 123.340 122.820 0.085 0.000 2.511 43 A HA 0.467 4.788 4.320 0.001 0.000 0.242 43 A C 1.124 178.734 177.584 0.043 0.000 1.069 43 A CA 0.830 52.896 52.037 0.048 0.000 0.763 43 A CB -0.710 18.291 19.000 0.003 0.000 1.001 43 A HN 0.781 nan 8.150 nan 0.000 0.498 50 V N -1.311 118.639 119.914 0.059 0.000 3.548 50 V HA 0.292 4.413 4.120 0.001 0.000 0.279 50 V C 0.639 176.812 176.094 0.132 0.000 1.446 50 V CA 0.696 63.053 62.300 0.096 0.000 1.023 50 V CB 0.426 32.276 31.823 0.045 0.000 0.820 50 V HN 0.614 nan 8.190 nan 0.000 0.438 51 T N -0.870 113.765 114.554 0.135 0.000 2.918 51 T HA 0.409 4.760 4.350 0.001 0.000 0.283 51 T C 1.463 176.274 174.700 0.185 0.000 1.001 51 T CA 0.466 62.645 62.100 0.131 0.000 1.041 51 T CB 1.450 70.378 68.868 0.101 0.000 1.028 51 T HN 0.630 nan 8.240 nan 0.000 0.511 52 S N 1.161 116.975 115.700 0.191 0.000 2.387 52 S HA -0.233 4.238 4.470 0.001 0.000 0.230 52 S C 2.034 176.788 174.600 0.256 0.000 1.035 52 S CA 0.942 59.320 58.200 0.296 0.000 1.014 52 S CB -0.633 62.724 63.200 0.262 0.000 0.836 52 S HN 0.739 nan 8.310 nan 0.000 0.466 53 R N 2.198 122.794 120.500 0.160 0.000 2.115 53 R HA 0.124 4.465 4.340 0.001 0.000 0.226 53 R C 1.956 178.291 176.300 0.059 0.000 1.100 53 R CA 1.440 57.597 56.100 0.095 0.000 0.980 53 R CB -0.967 29.375 30.300 0.070 0.000 0.875 53 R HN 0.461 nan 8.270 nan 0.000 0.445 54 N N 0.440 119.198 118.700 0.096 0.000 2.069 54 N HA -0.156 4.585 4.740 0.001 0.000 0.191 54 N C 1.774 177.422 175.510 0.231 0.000 1.031 54 N CA 1.859 54.971 53.050 0.103 0.000 0.852 54 N CB -0.210 38.329 38.487 0.087 0.000 1.018 54 N HN 0.285 nan 8.380 nan 0.000 0.423 55 I N 0.392 121.100 120.570 0.229 0.000 2.163 55 I HA -0.228 3.942 4.170 0.001 0.000 0.240 55 I C 2.246 178.178 176.117 -0.308 0.000 1.081 55 I CA 0.601 61.924 61.300 0.038 0.000 1.353 55 I CB -0.243 37.833 38.000 0.127 0.000 1.054 55 I HN 0.063 nan 8.210 nan 0.000 0.407 56 L N 1.063 122.021 121.223 -0.442 0.000 2.012 56 L HA -0.229 4.112 4.340 0.001 0.000 0.210 56 L C 2.366 179.063 176.870 -0.289 0.000 1.073 56 L CA 1.934 56.434 54.840 -0.567 0.000 0.748 56 L CB -0.749 41.095 42.059 -0.358 0.000 0.891 56 L HN 0.211 nan 8.230 nan 0.000 0.431 57 E N -0.915 119.191 120.200 -0.156 0.000 2.085 57 E HA -0.292 4.058 4.350 0.001 0.000 0.194 57 E C 2.288 178.810 176.600 -0.130 0.000 0.994 57 E CA 1.216 57.549 56.400 -0.111 0.000 0.801 57 E CB -0.150 29.509 29.700 -0.068 0.000 0.743 57 E HN 0.283 nan 8.360 nan 0.000 0.453 58 R N 1.157 121.575 120.500 -0.137 0.000 2.081 58 R HA -0.094 4.247 4.340 0.001 0.000 0.235 58 R C 2.097 178.260 176.300 -0.228 0.000 1.131 58 R CA 1.173 57.166 56.100 -0.179 0.000 0.960 58 R CB -0.491 29.622 30.300 -0.313 0.000 0.856 58 R HN 0.156 nan 8.270 nan 0.000 0.436 59 L N -0.041 121.011 121.223 -0.285 0.000 2.093 59 L HA -0.097 4.244 4.340 0.001 0.000 0.208 59 L C 2.252 178.972 176.870 -0.250 0.000 1.085 59 L CA 1.601 56.261 54.840 -0.300 0.000 0.755 59 L CB -0.435 41.385 42.059 -0.399 0.000 0.904 59 L HN 0.297 nan 8.230 nan 0.000 0.435 60 E N 0.203 120.273 120.200 -0.217 0.000 2.072 60 E HA -0.262 4.089 4.350 0.001 0.000 0.191 60 E C 2.131 178.639 176.600 -0.153 0.000 0.985 60 E CA 1.017 57.318 56.400 -0.166 0.000 0.801 60 E CB -0.039 29.583 29.700 -0.129 0.000 0.750 60 E HN 0.317 nan 8.360 nan 0.000 0.452 61 K N 1.186 121.506 120.400 -0.135 0.000 2.074 61 K HA -0.280 4.041 4.320 0.001 0.000 0.209 61 K C 2.074 178.550 176.600 -0.208 0.000 1.048 61 K CA 1.742 57.968 56.287 -0.102 0.000 0.926 61 K CB 0.031 32.502 32.500 -0.049 0.000 0.713 61 K HN -0.084 nan 8.250 nan 0.000 0.444 62 E N 0.824 120.866 120.200 -0.263 0.000 2.072 62 E HA -0.103 4.247 4.350 0.001 0.000 0.191 62 E C 1.944 178.205 176.600 -0.564 0.000 0.985 62 E CA 1.024 57.154 56.400 -0.449 0.000 0.801 62 E CB -0.151 29.392 29.700 -0.261 0.000 0.750 62 E HN 0.362 nan 8.360 nan 0.000 0.452 63 L N -0.375 120.649 121.223 -0.331 0.000 2.187 63 L HA -0.163 4.178 4.340 0.001 0.000 0.213 63 L C 2.257 178.995 176.870 -0.220 0.000 1.100 63 L CA 0.488 55.185 54.840 -0.239 0.000 0.765 63 L CB -0.344 41.616 42.059 -0.165 0.000 0.904 63 L HN 0.094 nan 8.230 nan 0.000 0.437 64 V N 0.151 119.922 119.914 -0.239 0.000 2.380 64 V HA -0.298 3.823 4.120 0.001 0.000 0.251 64 V C 1.933 177.996 176.094 -0.052 0.000 1.063 64 V CA 2.470 64.701 62.300 -0.115 0.000 1.055 64 V CB -0.780 31.021 31.823 -0.037 0.000 0.657 64 V HN 0.782 nan 8.190 nan 0.000 0.455 65 H N -3.696 115.367 119.070 -0.012 0.000 3.360 65 H HA 0.326 4.883 4.556 0.002 0.000 0.262 65 H C 0.558 175.893 175.328 0.011 0.000 1.149 65 H CA -0.314 55.734 56.048 -0.001 0.000 1.181 65 H CB -0.177 29.584 29.762 -0.001 0.000 1.564 65 H HN 0.300 nan 8.280 nan 0.000 0.565 66 N N 1.575 120.213 118.700 -0.104 0.000 2.609 66 N HA 0.125 4.866 4.740 0.001 0.000 0.234 66 N C 0.529 176.058 175.510 0.030 0.000 1.001 66 N CA -0.150 52.925 53.050 0.041 0.000 0.926 66 N CB 1.387 39.866 38.487 -0.013 0.000 1.130 66 N HN 0.150 nan 8.380 nan 0.000 0.510 67 V N 2.168 122.111 119.914 0.049 0.000 2.871 67 V HA -0.038 4.083 4.120 0.001 0.000 0.256 67 V C 1.940 178.044 176.094 0.017 0.000 1.082 67 V CA 1.743 64.054 62.300 0.018 0.000 1.105 67 V CB -0.450 31.381 31.823 0.014 0.000 0.713 67 V HN 0.688 nan 8.190 nan 0.000 0.473 68 A N -0.691 122.156 122.820 0.044 0.000 2.238 68 A HA 0.269 4.590 4.320 0.001 0.000 0.210 68 A C 0.872 178.522 177.584 0.111 0.000 1.179 68 A CA 0.061 52.114 52.037 0.027 0.000 0.827 68 A CB -0.099 18.832 19.000 -0.116 0.000 0.856 68 A HN 0.406 nan 8.150 nan 0.000 0.488 69 L N 1.085 122.392 121.223 0.140 0.000 2.397 69 L HA 0.391 4.732 4.340 0.001 0.000 0.271 69 L C -0.145 176.697 176.870 -0.047 0.000 1.148 69 L CA 0.145 54.999 54.840 0.024 0.000 0.825 69 L CB 0.554 42.570 42.059 -0.071 0.000 1.117 69 L HN 0.187 nan 8.230 nan 0.000 0.456 70 R N 3.695 124.146 120.500 -0.080 0.000 2.686 70 R HA 0.719 5.060 4.340 0.001 0.000 0.283 70 R C -1.672 174.551 176.300 -0.129 0.000 0.978 70 R CA -0.798 55.249 56.100 -0.088 0.000 0.897 70 R CB 2.039 32.303 30.300 -0.062 0.000 1.192 70 R HN 0.417 nan 8.270 nan 0.000 0.457 71 V N 2.149 121.993 119.914 -0.117 0.000 2.623 71 V HA 0.383 4.504 4.120 0.001 0.000 0.304 71 V C -0.519 175.541 176.094 -0.055 0.000 1.054 71 V CA -0.808 61.416 62.300 -0.127 0.000 0.882 71 V CB 2.324 34.038 31.823 -0.181 0.000 1.002 71 V HN 0.663 nan 8.190 nan 0.000 0.424 72 E N 2.963 123.155 120.200 -0.013 0.000 2.222 72 E HA 0.510 4.861 4.350 0.001 0.000 0.267 72 E C -0.889 175.769 176.600 0.098 0.000 0.884 72 E CA -0.728 55.685 56.400 0.022 0.000 0.764 72 E CB 2.525 32.225 29.700 -0.001 0.000 1.169 72 E HN 0.645 nan 8.360 nan 0.000 0.413 73 Q N 0.832 120.694 119.800 0.104 0.000 2.443 73 Q HA 0.240 4.581 4.340 0.001 0.000 0.232 73 Q C 0.269 176.263 176.000 -0.011 0.000 1.026 73 Q CA 0.089 55.953 55.803 0.102 0.000 0.924 73 Q CB 0.978 29.778 28.738 0.102 0.000 1.256 73 Q HN 0.640 nan 8.270 nan 0.000 0.519 74 T N -3.390 111.105 114.554 -0.098 0.000 2.724 74 T HA 0.151 4.502 4.350 0.001 0.000 0.274 74 T C 0.506 175.151 174.700 -0.092 0.000 0.984 74 T CA -0.430 61.614 62.100 -0.094 0.000 1.024 74 T CB 0.759 69.554 68.868 -0.120 0.000 1.320 74 T HN 0.688 nan 8.240 nan 0.000 0.555 75 D N -0.579 119.776 120.400 -0.074 0.000 2.348 75 D HA -0.034 4.607 4.640 0.001 0.000 0.216 75 D C 0.095 176.349 176.300 -0.077 0.000 0.970 75 D CA 0.258 54.222 54.000 -0.061 0.000 0.889 75 D CB -0.186 40.588 40.800 -0.042 0.000 0.912 75 D HN 0.529 nan 8.370 nan 0.000 0.524 76 D N 1.185 121.516 120.400 -0.115 0.000 2.280 76 D HA 0.124 4.764 4.640 0.001 0.000 0.236 76 D C -1.566 174.613 176.300 -0.202 0.000 1.082 76 D CA -2.267 51.655 54.000 -0.131 0.000 0.834 76 D CB 2.256 42.978 40.800 -0.130 0.000 1.100 76 D HN -0.143 nan 8.370 nan 0.000 0.486 77 P HA -0.067 nan 4.420 nan 0.000 0.225 77 P C 0.197 177.356 177.300 -0.236 0.000 1.148 77 P CA 0.679 63.687 63.100 -0.152 0.000 0.779 77 P CB 0.541 32.213 31.700 -0.047 0.000 0.780 78 D N -0.729 119.537 120.400 -0.223 0.000 2.339 78 D HA 0.067 4.707 4.640 0.001 0.000 0.217 78 D C 0.608 176.715 176.300 -0.322 0.000 1.050 78 D CA 0.643 54.542 54.000 -0.169 0.000 0.856 78 D CB 0.269 41.034 40.800 -0.060 0.000 0.922 78 D HN 0.241 nan 8.370 nan 0.000 0.518 79 K N 0.259 120.272 120.400 -0.644 0.000 2.468 79 K HA 0.427 4.748 4.320 0.001 0.000 0.252 79 K C -1.642 174.475 176.600 -0.805 0.000 0.932 79 K CA -0.560 55.436 56.287 -0.485 0.000 0.794 79 K CB 1.340 33.705 32.500 -0.224 0.000 1.241 79 K HN -0.299 nan 8.250 nan 0.000 0.428 80 F N 1.774 121.735 119.950 0.019 0.000 2.556 80 F HA 0.446 4.974 4.527 0.002 0.000 0.314 80 F C -0.021 175.743 175.800 -0.061 0.000 1.106 80 F CA -0.884 57.095 58.000 -0.035 0.000 0.911 80 F CB 1.871 40.831 39.000 -0.067 0.000 1.190 80 F HN 0.336 nan 8.300 nan 0.000 0.448 81 R N 2.253 122.795 120.500 0.070 0.000 2.202 81 R HA 0.689 5.029 4.340 0.001 0.000 0.334 81 R C -1.731 174.517 176.300 -0.087 0.000 1.036 81 R CA -0.255 55.844 56.100 -0.001 0.000 0.878 81 R CB 0.686 30.983 30.300 -0.005 0.000 1.067 81 R HN 0.578 nan 8.270 nan 0.000 0.457 82 V N 3.898 123.699 119.914 -0.189 0.000 2.409 82 V HA 0.408 4.528 4.120 0.001 0.000 0.291 82 V C -0.567 175.408 176.094 -0.198 0.000 1.020 82 V CA -0.604 61.480 62.300 -0.359 0.000 0.848 82 V CB 1.836 33.082 31.823 -0.963 0.000 0.990 82 V HN 0.839 nan 8.190 nan 0.000 0.430 83 S N 2.461 118.075 115.700 -0.143 0.000 2.566 83 S HA 0.960 5.431 4.470 0.001 0.000 0.298 83 S C 0.179 174.759 174.600 -0.033 0.000 1.083 83 S CA -0.441 57.723 58.200 -0.061 0.000 0.978 83 S CB 2.154 65.331 63.200 -0.038 0.000 1.073 83 S HN 1.141 nan 8.310 nan 0.000 0.491 84 G N 0.360 109.184 108.800 0.040 0.000 2.687 84 G HA2 0.464 4.425 3.960 0.001 0.000 0.291 84 G HA3 0.464 4.425 3.960 0.001 0.000 0.291 84 G C -0.013 174.984 174.900 0.162 0.000 1.420 84 G CA -0.627 44.596 45.100 0.205 0.000 0.796 84 G HN 0.409 nan 8.290 nan 0.000 0.485 85 R N -0.628 119.985 120.500 0.188 0.000 2.120 85 R HA 0.170 4.511 4.340 0.001 0.000 0.234 85 R C 1.055 177.349 176.300 -0.010 0.000 1.123 85 R CA 1.466 57.533 56.100 -0.054 0.000 0.975 85 R CB -0.749 29.407 30.300 -0.240 0.000 0.866 85 R HN 1.002 nan 8.270 nan 0.000 0.446 86 G N -2.134 106.718 108.800 0.087 0.000 2.548 86 G HA2 0.124 4.085 3.960 0.001 0.000 0.301 86 G HA3 0.124 4.085 3.960 0.001 0.000 0.301 86 G C -0.284 174.693 174.900 0.128 0.000 1.349 86 G CA -0.125 45.031 45.100 0.094 0.000 0.792 86 G HN 0.031 nan 8.290 nan 0.000 0.481 87 E N -0.951 119.316 120.200 0.112 0.000 2.077 87 E HA -0.144 4.207 4.350 0.001 0.000 0.193 87 E C 2.381 179.051 176.600 0.116 0.000 0.989 87 E CA 1.196 57.658 56.400 0.104 0.000 0.800 87 E CB -0.011 29.741 29.700 0.087 0.000 0.746 87 E HN 0.286 nan 8.360 nan 0.000 0.452 88 L N 0.822 122.121 121.223 0.128 0.000 2.083 88 L HA -0.178 4.163 4.340 0.001 0.000 0.209 88 L C 2.322 179.278 176.870 0.145 0.000 1.083 88 L CA 2.048 56.956 54.840 0.113 0.000 0.752 88 L CB -0.783 41.330 42.059 0.091 0.000 0.899 88 L HN 0.258 nan 8.230 nan 0.000 0.433 89 H N -0.604 118.491 119.070 0.042 0.000 2.319 89 H HA -0.190 4.366 4.556 0.001 0.000 0.297 89 H C 2.034 177.395 175.328 0.055 0.000 1.097 89 H CA 2.488 58.558 56.048 0.038 0.000 1.285 89 H CB -0.245 29.532 29.762 0.025 0.000 1.368 89 H HN 0.390 nan 8.280 nan 0.000 0.495 90 L N -0.397 120.849 121.223 0.039 0.000 2.131 90 L HA -0.096 4.245 4.340 0.001 0.000 0.206 90 L C 2.752 179.664 176.870 0.071 0.000 1.087 90 L CA 1.199 56.059 54.840 0.033 0.000 0.767 90 L CB -0.495 41.633 42.059 0.116 0.000 0.917 90 L HN 0.384 nan 8.230 nan 0.000 0.441 91 S N -0.027 115.708 115.700 0.058 0.000 2.402 91 S HA -0.113 4.358 4.470 0.001 0.000 0.229 91 S C 1.925 176.535 174.600 0.018 0.000 1.021 91 S CA 0.696 58.912 58.200 0.026 0.000 0.974 91 S CB -0.595 62.621 63.200 0.028 0.000 0.800 91 S HN 0.328 nan 8.310 nan 0.000 0.484 92 I N 0.934 121.524 120.570 0.034 0.000 2.179 92 I HA -0.140 4.031 4.170 0.001 0.000 0.242 92 I C 2.514 178.641 176.117 0.016 0.000 1.088 92 I CA 1.108 62.427 61.300 0.032 0.000 1.357 92 I CB -0.405 37.631 38.000 0.060 0.000 1.051 92 I HN 0.305 nan 8.210 nan 0.000 0.409 93 L N 1.093 122.316 121.223 -0.000 0.000 2.017 93 L HA -0.192 4.149 4.340 0.001 0.000 0.208 93 L C 2.306 179.176 176.870 0.000 0.000 1.073 93 L CA 1.913 56.751 54.840 -0.004 0.000 0.745 93 L CB -0.514 41.535 42.059 -0.016 0.000 0.894 93 L HN 0.123 nan 8.230 nan 0.000 0.432 94 I N -0.499 120.066 120.570 -0.009 0.000 2.226 94 I HA -0.265 3.906 4.170 0.001 0.000 0.245 94 I C 2.483 178.566 176.117 -0.057 0.000 1.100 94 I CA 1.416 62.655 61.300 -0.102 0.000 1.374 94 I CB -0.344 37.533 38.000 -0.205 0.000 1.057 94 I HN 0.339 nan 8.210 nan 0.000 0.413 95 E N 1.281 121.467 120.200 -0.024 0.000 2.077 95 E HA -0.124 4.227 4.350 0.001 0.000 0.193 95 E C 0.934 177.547 176.600 0.021 0.000 0.989 95 E CA 0.852 57.252 56.400 -0.000 0.000 0.800 95 E CB -0.073 29.631 29.700 0.006 0.000 0.746 95 E HN 0.360 nan 8.360 nan 0.000 0.452 99 R N 1.644 122.212 120.500 0.114 0.000 2.148 99 R HA -0.030 4.311 4.340 0.001 0.000 0.227 99 R C 1.103 177.480 176.300 0.129 0.000 1.103 99 R CA 1.301 57.459 56.100 0.096 0.000 0.983 99 R CB 0.041 30.383 30.300 0.071 0.000 0.874 99 R HN 0.271 nan 8.270 nan 0.000 0.451 100 E N -0.826 119.501 120.200 0.211 0.000 2.482 100 E HA 0.019 4.370 4.350 0.001 0.000 0.196 100 E C 0.731 177.515 176.600 0.307 0.000 1.047 100 E CA 0.494 57.066 56.400 0.286 0.000 0.869 100 E CB 0.526 30.459 29.700 0.388 0.000 0.836 100 E HN 0.527 nan 8.360 nan 0.000 0.520 101 G N 0.586 109.523 108.800 0.228 0.000 2.159 101 G HA2 -0.214 3.746 3.960 0.001 0.000 0.170 101 G HA3 -0.214 3.746 3.960 0.001 0.000 0.170 101 G C -0.152 174.774 174.900 0.043 0.000 1.007 101 G CA -0.694 44.428 45.100 0.037 0.000 0.672 101 G HN 0.107 nan 8.290 nan 0.000 0.507 102 F N 1.735 121.802 119.950 0.195 0.000 2.429 102 F HA 0.521 5.048 4.527 0.001 0.000 0.348 102 F C 1.038 176.889 175.800 0.085 0.000 1.109 102 F CA -0.004 58.104 58.000 0.180 0.000 1.232 102 F CB 0.790 39.879 39.000 0.148 0.000 1.157 102 F HN 0.047 nan 8.300 nan 0.000 0.564 103 E N 4.307 124.652 120.200 0.241 0.000 2.179 103 E HA 0.693 5.043 4.350 0.001 0.000 0.275 103 E C -0.914 175.803 176.600 0.195 0.000 0.945 103 E CA -0.715 55.785 56.400 0.166 0.000 0.792 103 E CB 2.131 31.892 29.700 0.102 0.000 1.125 103 E HN 0.545 nan 8.360 nan 0.000 0.397 104 L N -1.600 119.692 121.223 0.114 0.000 2.765 104 L HA 0.926 5.266 4.340 0.001 0.000 0.263 104 L C -1.595 175.283 176.870 0.014 0.000 1.068 104 L CA -1.187 53.701 54.840 0.080 0.000 0.903 104 L CB 1.637 43.731 42.059 0.058 0.000 1.512 104 L HN 0.504 nan 8.230 nan 0.000 0.404 105 A N 0.731 123.555 122.820 0.005 0.000 2.386 105 A HA 0.906 5.227 4.320 0.001 0.000 0.311 105 A C -0.734 176.820 177.584 -0.049 0.000 1.068 105 A CA -0.263 51.762 52.037 -0.020 0.000 0.743 105 A CB 1.910 20.912 19.000 0.004 0.000 1.258 105 A HN 1.610 nan 8.150 nan 0.000 0.429 106 V N 0.211 120.080 119.914 -0.075 0.000 2.789 106 V HA 0.883 5.004 4.120 0.001 0.000 0.311 106 V C 0.058 176.149 176.094 -0.006 0.000 1.073 106 V CA -0.121 62.135 62.300 -0.074 0.000 0.921 106 V CB 1.173 32.850 31.823 -0.244 0.000 1.009 106 V HN 1.370 nan 8.190 nan 0.000 0.426 107 S N 3.614 119.339 115.700 0.041 0.000 2.707 107 S HA 0.637 5.107 4.470 0.001 0.000 0.276 107 S C 0.229 174.856 174.600 0.045 0.000 1.179 107 S CA -0.826 57.398 58.200 0.039 0.000 0.992 107 S CB 0.817 64.043 63.200 0.043 0.000 1.030 107 S HN 1.253 nan 8.310 nan 0.000 0.554 108 R N 0.236 120.758 120.500 0.035 0.000 2.623 108 R HA 0.356 4.697 4.340 0.001 0.000 0.271 108 R C -2.546 173.780 176.300 0.045 0.000 1.043 108 R CA -1.184 54.937 56.100 0.035 0.000 1.083 108 R CB -0.923 29.389 30.300 0.020 0.000 0.974 108 R HN 0.388 nan 8.270 nan 0.000 0.436 109 P HA -0.004 nan 4.420 nan 0.000 0.271 109 P C -1.154 176.165 177.300 0.032 0.000 1.216 109 P CA 0.024 63.154 63.100 0.050 0.000 0.771 109 P CB 0.815 32.545 31.700 0.050 0.000 0.864 110 E N 1.301 121.520 120.200 0.032 0.000 2.317 110 E HA 0.469 4.820 4.350 0.001 0.000 0.270 110 E C -0.369 176.244 176.600 0.021 0.000 0.885 110 E CA -1.392 55.021 56.400 0.022 0.000 0.760 110 E CB 1.751 31.467 29.700 0.026 0.000 1.227 110 E HN 0.214 nan 8.360 nan 0.000 0.434 111 V N 0.225 120.145 119.914 0.010 0.000 2.811 111 V HA 0.318 4.439 4.120 0.001 0.000 0.302 111 V C 0.245 176.368 176.094 0.048 0.000 1.063 111 V CA -0.565 61.737 62.300 0.003 0.000 1.088 111 V CB 0.203 31.995 31.823 -0.052 0.000 0.982 111 V HN 0.660 nan 8.190 nan 0.000 0.485 112 I N 5.098 125.715 120.570 0.078 0.000 2.396 112 I HA 0.237 4.408 4.170 0.001 0.000 0.289 112 I C 0.321 176.567 176.117 0.214 0.000 1.056 112 I CA -0.006 61.366 61.300 0.121 0.000 1.365 112 I CB 0.538 38.609 38.000 0.118 0.000 1.407 112 I HN 0.523 nan 8.210 nan 0.000 0.509 116 E N 3.270 123.491 120.200 0.035 0.000 2.281 116 E HA 0.354 4.705 4.350 0.001 0.000 0.266 116 E C -1.133 175.486 176.600 0.032 0.000 0.893 116 E CA -0.320 56.097 56.400 0.029 0.000 0.798 116 E CB 0.632 30.357 29.700 0.041 0.000 1.245 116 E HN 0.473 nan 8.360 nan 0.000 0.410 117 D N 3.908 124.321 120.400 0.021 0.000 2.708 117 D HA -0.211 4.429 4.640 0.001 0.000 0.236 117 D C 0.791 177.104 176.300 0.022 0.000 1.146 117 D CA 1.963 55.974 54.000 0.019 0.000 0.662 117 D CB -1.316 39.496 40.800 0.020 0.000 1.059 117 D HN 0.993 nan 8.370 nan 0.000 0.428 118 G N -0.813 108.000 108.800 0.022 0.000 2.179 118 G HA2 -0.361 3.599 3.960 0.001 0.000 0.260 118 G HA3 -0.361 3.599 3.960 0.001 0.000 0.260 118 G C 0.201 175.120 174.900 0.032 0.000 0.977 118 G CA 0.624 45.738 45.100 0.023 0.000 0.641 118 G HN 0.640 nan 8.290 nan 0.000 0.533 119 Q N 0.933 120.760 119.800 0.044 0.000 2.278 119 Q HA 0.726 5.067 4.340 0.001 0.000 0.257 119 Q C 0.705 176.754 176.000 0.083 0.000 0.928 119 Q CA -0.695 55.146 55.803 0.063 0.000 0.932 119 Q CB 0.639 29.420 28.738 0.072 0.000 1.221 119 Q HN 0.403 nan 8.270 nan 0.000 0.434 123 P HA 0.280 nan 4.420 nan 0.000 0.279 123 P C -1.184 175.714 177.300 -0.670 0.000 1.239 123 P CA -0.101 62.530 63.100 -0.781 0.000 0.789 123 P CB 0.193 31.581 31.700 -0.520 0.000 0.933 124 F N 0.554 120.252 119.950 -0.419 0.000 2.546 124 F HA 0.403 4.931 4.527 0.001 0.000 0.320 124 F C 0.952 176.500 175.800 -0.421 0.000 1.076 124 F CA -0.568 57.157 58.000 -0.459 0.000 0.928 124 F CB 2.178 40.733 39.000 -0.741 0.000 1.189 124 F HN 0.189 nan 8.300 nan 0.000 0.465 125 E N 0.366 120.521 120.200 -0.074 0.000 2.227 125 E HA 0.371 4.722 4.350 0.001 0.000 0.268 125 E C -0.939 175.675 176.600 0.025 0.000 0.907 125 E CA -0.957 55.430 56.400 -0.022 0.000 0.786 125 E CB 2.146 31.880 29.700 0.057 0.000 1.191 125 E HN 0.601 nan 8.360 nan 0.000 0.411 126 T N -1.274 113.306 114.554 0.043 0.000 2.832 126 T HA 0.417 4.768 4.350 0.001 0.000 0.296 126 T C -0.000 174.782 174.700 0.136 0.000 0.968 126 T CA -0.675 61.475 62.100 0.083 0.000 1.107 126 T CB 0.634 69.537 68.868 0.059 0.000 0.916 126 T HN 0.114 nan 8.240 nan 0.000 0.517 127 V N 3.265 123.278 119.914 0.165 0.000 2.531 127 V HA 0.518 4.639 4.120 0.001 0.000 0.301 127 V C 0.068 176.314 176.094 0.253 0.000 1.034 127 V CA -0.779 61.645 62.300 0.207 0.000 0.865 127 V CB 2.098 33.997 31.823 0.127 0.000 0.995 127 V HN 1.119 nan 8.190 nan 0.000 0.424 128 T N 6.404 121.114 114.554 0.260 0.000 2.792 128 T HA 0.746 5.097 4.350 0.001 0.000 0.280 128 T C -0.351 174.539 174.700 0.316 0.000 0.990 128 T CA -0.201 62.063 62.100 0.272 0.000 0.960 128 T CB 1.110 70.109 68.868 0.217 0.000 0.939 128 T HN 0.685 nan 8.240 nan 0.000 0.439 129 I N -0.066 120.695 120.570 0.318 0.000 2.785 129 I HA 0.795 4.966 4.170 0.001 0.000 0.302 129 I C -1.272 175.042 176.117 0.328 0.000 1.069 129 I CA -0.818 60.663 61.300 0.303 0.000 1.045 129 I CB 2.519 40.715 38.000 0.326 0.000 1.236 129 I HN 0.361 nan 8.210 nan 0.000 0.429 130 D N 4.643 125.253 120.400 0.349 0.000 2.686 130 D HA 0.583 5.224 4.640 0.001 0.000 0.249 130 D C -1.040 175.430 176.300 0.284 0.000 1.260 130 D CA -0.114 54.055 54.000 0.282 0.000 0.910 130 D CB 2.381 43.336 40.800 0.258 0.000 1.323 130 D HN 0.701 nan 8.370 nan 0.000 0.561 134 E N 1.433 121.532 120.200 -0.167 0.000 2.265 134 E HA -0.179 4.172 4.350 0.001 0.000 0.196 134 E C 1.229 177.702 176.600 -0.212 0.000 0.996 134 E CA 1.239 57.506 56.400 -0.222 0.000 0.832 134 E CB -0.094 29.419 29.700 -0.311 0.000 0.756 134 E HN 0.314 nan 8.360 nan 0.000 0.491 135 H N 0.083 119.157 119.070 0.007 0.000 2.575 135 H HA 0.100 4.657 4.556 0.001 0.000 0.267 135 H C 1.724 177.077 175.328 0.040 0.000 0.966 135 H CA 0.648 56.695 56.048 -0.002 0.000 1.165 135 H CB 0.224 29.956 29.762 -0.050 0.000 1.433 135 H HN 0.365 nan 8.280 nan 0.000 0.544 136 Q N 0.937 120.822 119.800 0.142 0.000 2.061 136 Q HA -0.119 4.222 4.340 0.001 0.000 0.204 136 Q C 2.306 178.396 176.000 0.151 0.000 0.984 136 Q CA 1.728 57.626 55.803 0.158 0.000 0.846 136 Q CB -0.146 28.662 28.738 0.118 0.000 0.902 136 Q HN 0.467 nan 8.270 nan 0.000 0.421 137 G N -0.381 108.485 108.800 0.109 0.000 2.421 137 G HA2 -0.243 3.718 3.960 0.001 0.000 0.216 137 G HA3 -0.243 3.718 3.960 0.001 0.000 0.216 137 G C 1.307 176.267 174.900 0.100 0.000 1.171 137 G CA 0.762 45.919 45.100 0.095 0.000 0.775 137 G HN 0.539 nan 8.290 nan 0.000 0.543 138 G N 0.567 109.427 108.800 0.101 0.000 2.408 138 G HA2 0.001 3.961 3.960 0.001 0.000 0.217 138 G HA3 0.001 3.961 3.960 0.001 0.000 0.217 138 G C 0.986 175.950 174.900 0.107 0.000 1.150 138 G CA 0.323 45.477 45.100 0.090 0.000 0.776 138 G HN 0.287 nan 8.290 nan 0.000 0.542 142 N N 1.515 120.252 118.700 0.061 0.000 2.084 142 N HA -0.093 4.648 4.740 0.001 0.000 0.190 142 N C 2.034 177.534 175.510 -0.016 0.000 1.030 142 N CA 1.735 54.827 53.050 0.071 0.000 0.849 142 N CB -0.109 38.484 38.487 0.177 0.000 1.012 142 N HN 0.315 nan 8.380 nan 0.000 0.423 143 I N 0.718 121.227 120.570 -0.102 0.000 2.208 143 I HA -0.200 3.970 4.170 0.001 0.000 0.245 143 I C 2.482 178.491 176.117 -0.180 0.000 1.097 143 I CA 1.327 62.431 61.300 -0.326 0.000 1.363 143 I CB -0.630 37.003 38.000 -0.612 0.000 1.051 143 I HN 0.207 nan 8.210 nan 0.000 0.413 144 G N 0.883 109.646 108.800 -0.062 0.000 2.422 144 G HA2 -0.182 3.779 3.960 0.001 0.000 0.218 144 G HA3 -0.182 3.779 3.960 0.001 0.000 0.218 144 G C 1.686 176.574 174.900 -0.021 0.000 1.146 144 G CA 0.391 45.484 45.100 -0.012 0.000 0.769 144 G HN 0.291 nan 8.290 nan 0.000 0.547 145 L N -0.291 120.919 121.223 -0.022 0.000 2.191 145 L HA 0.068 4.409 4.340 0.001 0.000 0.212 145 L C 2.028 178.872 176.870 -0.044 0.000 1.103 145 L CA 0.504 55.333 54.840 -0.019 0.000 0.769 145 L CB -0.178 41.880 42.059 -0.002 0.000 0.908 145 L HN 0.122 nan 8.230 nan 0.000 0.438 149 E N -0.029 120.281 120.200 0.183 0.000 2.256 149 E HA 0.438 4.788 4.350 0.001 0.000 0.268 149 E C -0.621 176.116 176.600 0.227 0.000 0.877 149 E CA -0.798 55.706 56.400 0.173 0.000 0.757 149 E CB 3.027 32.773 29.700 0.076 0.000 1.183 149 E HN 0.384 nan 8.360 nan 0.000 0.418 155 P HA 0.313 nan 4.420 nan 0.000 0.274 155 P C -0.301 177.013 177.300 0.023 0.000 1.231 155 P CA 0.121 63.236 63.100 0.025 0.000 0.790 155 P CB 1.108 32.819 31.700 0.019 0.000 0.951 156 D N 0.180 120.596 120.400 0.027 0.000 2.350 156 D HA 0.057 4.698 4.640 0.001 0.000 0.213 156 D C 1.365 177.675 176.300 0.018 0.000 1.031 156 D CA 0.521 54.535 54.000 0.024 0.000 0.861 156 D CB -0.695 40.123 40.800 0.030 0.000 0.926 156 D HN 0.643 nan 8.370 nan 0.000 0.520 157 G N 0.681 109.491 108.800 0.016 0.000 2.184 157 G HA2 -0.369 3.592 3.960 0.001 0.000 0.264 157 G HA3 -0.369 3.592 3.960 0.001 0.000 0.264 157 G C 0.891 175.798 174.900 0.011 0.000 0.975 157 G CA 0.554 45.660 45.100 0.011 0.000 0.642 157 G HN 0.484 nan 8.290 nan 0.000 0.536 158 K N -0.664 119.744 120.400 0.014 0.000 2.413 158 K HA 0.477 4.798 4.320 0.001 0.000 0.204 158 K C 1.614 178.221 176.600 0.012 0.000 1.041 158 K CA 0.454 56.749 56.287 0.013 0.000 1.082 158 K CB 0.871 33.381 32.500 0.017 0.000 0.871 158 K HN 1.155 nan 8.250 nan 0.000 0.535 159 G N 1.529 110.336 108.800 0.012 0.000 2.184 159 G HA2 -0.215 3.746 3.960 0.001 0.000 0.206 159 G HA3 -0.215 3.746 3.960 0.001 0.000 0.206 159 G C -0.086 174.823 174.900 0.015 0.000 0.995 159 G CA -0.481 44.623 45.100 0.006 0.000 0.651 159 G HN 0.185 nan 8.290 nan 0.000 0.511 160 R N -0.974 119.544 120.500 0.031 0.000 2.873 160 R HA 0.826 5.167 4.340 0.001 0.000 0.264 160 R C -1.182 175.152 176.300 0.058 0.000 1.026 160 R CA -0.659 55.472 56.100 0.052 0.000 1.002 160 R CB 2.771 33.111 30.300 0.067 0.000 1.174 160 R HN 0.370 nan 8.270 nan 0.000 0.488 161 V N 1.219 121.183 119.914 0.082 0.000 2.808 161 V HA 0.475 4.596 4.120 0.001 0.000 0.308 161 V C -0.912 175.251 176.094 0.115 0.000 1.099 161 V CA -0.648 61.702 62.300 0.083 0.000 0.920 161 V CB 2.011 33.882 31.823 0.081 0.000 1.014 161 V HN 0.720 nan 8.190 nan 0.000 0.425 165 F N 0.763 120.728 119.950 0.026 0.000 2.611 165 F HA 0.592 5.120 4.527 0.001 0.000 0.324 165 F C 0.437 176.241 175.800 0.006 0.000 1.061 165 F CA -0.902 57.101 58.000 0.006 0.000 0.954 165 F CB 1.648 40.636 39.000 -0.019 0.000 1.301 165 F HN 0.065 nan 8.300 nan 0.000 0.482 169 S N 0.193 115.656 115.700 -0.396 0.000 2.402 169 S HA -0.199 4.272 4.470 0.001 0.000 0.233 169 S C 1.695 176.165 174.600 -0.217 0.000 1.030 169 S CA 1.690 59.747 58.200 -0.238 0.000 1.003 169 S CB -0.187 62.916 63.200 -0.162 0.000 0.813 169 S HN 0.591 nan 8.310 nan 0.000 0.477 170 R N 0.888 121.233 120.500 -0.260 0.000 2.120 170 R HA -0.083 4.258 4.340 0.001 0.000 0.234 170 R C 2.229 178.429 176.300 -0.165 0.000 1.123 170 R CA 1.396 57.384 56.100 -0.187 0.000 0.975 170 R CB -0.491 29.684 30.300 -0.207 0.000 0.866 170 R HN 0.447 nan 8.270 nan 0.000 0.446 171 G N -0.272 108.400 108.800 -0.214 0.000 2.777 171 G HA2 -0.054 3.907 3.960 0.001 0.000 0.211 171 G HA3 -0.054 3.907 3.960 0.001 0.000 0.211 171 G C 1.222 175.991 174.900 -0.218 0.000 1.149 171 G CA -0.134 44.847 45.100 -0.197 0.000 0.785 171 G HN 0.210 nan 8.290 nan 0.000 0.536 172 L N 0.480 121.566 121.223 -0.229 0.000 2.313 172 L HA 0.269 4.610 4.340 0.001 0.000 0.214 172 L C 0.890 177.717 176.870 -0.071 0.000 1.119 172 L CA -0.088 54.623 54.840 -0.214 0.000 0.809 172 L CB -0.078 41.771 42.059 -0.350 0.000 0.933 172 L HN 0.098 nan 8.230 nan 0.000 0.449 173 I N 0.637 121.172 120.570 -0.058 0.000 2.662 173 I HA -0.026 4.145 4.170 0.001 0.000 0.285 173 I C 1.496 177.635 176.117 0.038 0.000 1.161 173 I CA 0.909 62.207 61.300 -0.004 0.000 1.415 173 I CB 0.118 38.112 38.000 -0.010 0.000 1.385 173 I HN 0.343 nan 8.210 nan 0.000 0.552 174 G N 5.161 113.999 108.800 0.062 0.000 2.234 174 G HA2 -0.370 3.591 3.960 0.001 0.000 0.260 174 G HA3 -0.370 3.591 3.960 0.001 0.000 0.260 174 G C 0.770 175.738 174.900 0.114 0.000 0.987 174 G CA 0.481 45.629 45.100 0.080 0.000 0.625 174 G HN 0.611 nan 8.290 nan 0.000 0.532 175 F N 1.561 121.480 119.950 -0.052 0.000 2.146 175 F HA 0.028 4.555 4.527 0.001 0.000 0.298 175 F C 2.662 178.459 175.800 -0.005 0.000 1.096 175 F CA 2.473 60.440 58.000 -0.055 0.000 1.275 175 F CB -0.413 38.503 39.000 -0.139 0.000 1.008 175 F HN 0.358 nan 8.300 nan 0.000 0.480 176 Q N -0.075 119.671 119.800 -0.090 0.000 2.077 176 Q HA -0.201 4.140 4.340 0.001 0.000 0.206 176 Q C 2.007 177.939 176.000 -0.113 0.000 0.989 176 Q CA 2.966 58.677 55.803 -0.154 0.000 0.853 176 Q CB -0.698 28.023 28.738 -0.028 0.000 0.907 176 Q HN 0.379 nan 8.270 nan 0.000 0.418 177 T N 0.791 115.309 114.554 -0.060 0.000 2.746 177 T HA -0.150 4.201 4.350 0.001 0.000 0.267 177 T C 1.420 176.072 174.700 -0.079 0.000 1.039 177 T CA 1.540 63.612 62.100 -0.046 0.000 1.142 177 T CB -0.211 68.653 68.868 -0.007 0.000 0.866 177 T HN 0.433 nan 8.240 nan 0.000 0.444 178 E N -0.040 120.103 120.200 -0.095 0.000 2.072 178 E HA -0.015 4.336 4.350 0.001 0.000 0.191 178 E C 0.951 177.442 176.600 -0.182 0.000 0.985 178 E CA 0.217 56.559 56.400 -0.096 0.000 0.801 178 E CB -0.163 29.530 29.700 -0.012 0.000 0.750 178 E HN 0.434 nan 8.360 nan 0.000 0.452 182 L N 2.879 123.946 121.223 -0.261 0.000 2.353 182 L HA 0.081 4.421 4.340 0.001 0.000 0.220 182 L C 2.327 178.865 176.870 -0.554 0.000 1.133 182 L CA 2.238 56.907 54.840 -0.286 0.000 0.798 182 L CB -1.012 40.925 42.059 -0.204 0.000 0.922 182 L HN 0.706 nan 8.230 nan 0.000 0.445 183 T N -6.764 107.348 114.554 -0.736 0.000 3.044 183 T HA 0.139 4.489 4.350 0.001 0.000 0.260 183 T C 0.802 175.091 174.700 -0.685 0.000 1.019 183 T CA 0.426 61.868 62.100 -1.097 0.000 0.921 183 T CB 0.000 68.303 68.868 -0.942 0.000 1.053 183 T HN 0.091 nan 8.240 nan 0.000 0.533 184 S N 0.915 116.364 115.700 -0.418 0.000 3.614 184 S HA -0.105 4.366 4.470 0.001 0.000 0.360 184 S C 1.633 176.133 174.600 -0.168 0.000 1.023 184 S CA 0.881 58.955 58.200 -0.210 0.000 1.114 184 S CB -2.081 61.055 63.200 -0.107 0.000 0.907 184 S HN 1.919 nan 8.310 nan 0.000 0.470 185 G N -0.111 108.564 108.800 -0.208 0.000 2.184 185 G HA2 -0.377 3.584 3.960 0.001 0.000 0.264 185 G HA3 -0.377 3.584 3.960 0.001 0.000 0.264 185 G C 0.828 175.661 174.900 -0.112 0.000 0.975 185 G CA 0.932 45.949 45.100 -0.138 0.000 0.642 185 G HN 1.782 nan 8.290 nan 0.000 0.536 186 S N -0.342 115.275 115.700 -0.138 0.000 2.548 186 S HA 0.526 4.997 4.470 0.001 0.000 0.215 186 S C 1.301 175.876 174.600 -0.041 0.000 0.976 186 S CA 0.859 59.027 58.200 -0.054 0.000 0.908 186 S CB 0.601 63.809 63.200 0.013 0.000 0.781 186 S HN 1.539 nan 8.310 nan 0.000 0.519 187 G N 0.946 109.653 108.800 -0.155 0.000 2.451 187 G HA2 0.640 4.601 3.960 0.001 0.000 0.303 187 G HA3 0.640 4.601 3.960 0.001 0.000 0.303 187 G C -1.009 174.052 174.900 0.268 0.000 1.166 187 G CA -0.900 44.179 45.100 -0.036 0.000 0.884 187 G HN 0.383 nan 8.290 nan 0.000 0.514 188 L N 0.503 121.949 121.223 0.371 0.000 2.346 188 L HA 0.613 4.954 4.340 0.001 0.000 0.276 188 L C -0.770 176.076 176.870 -0.040 0.000 1.006 188 L CA -0.931 53.994 54.840 0.142 0.000 0.817 188 L CB 2.020 44.185 42.059 0.177 0.000 1.272 188 L HN 0.382 nan 8.230 nan 0.000 0.421 189 L N 3.216 124.136 121.223 -0.504 0.000 2.436 189 L HA 0.637 4.978 4.340 0.001 0.000 0.268 189 L C -1.767 174.695 176.870 -0.680 0.000 0.974 189 L CA -0.126 54.381 54.840 -0.556 0.000 0.826 189 L CB 1.769 43.373 42.059 -0.758 0.000 1.291 189 L HN 0.343 nan 8.230 nan 0.000 0.406 190 Y N 3.255 123.573 120.300 0.030 0.000 2.470 190 Y HA 0.724 5.274 4.550 0.001 0.000 0.341 190 Y C -0.682 175.271 175.900 0.088 0.000 1.021 190 Y CA -0.668 57.442 58.100 0.017 0.000 1.025 190 Y CB 1.892 40.360 38.460 0.013 0.000 1.266 190 Y HN 0.834 nan 8.280 nan 0.000 0.448 191 H N -1.518 117.636 119.070 0.140 0.000 3.046 191 H HA 0.828 5.385 4.556 0.002 0.000 0.363 191 H C -1.477 173.901 175.328 0.084 0.000 1.203 191 H CA -0.977 55.126 56.048 0.091 0.000 1.169 191 H CB 2.308 32.097 29.762 0.046 0.000 1.851 191 H HN 0.604 nan 8.280 nan 0.000 0.546 192 T N 1.813 116.456 114.554 0.148 0.000 2.889 192 T HA 0.301 4.652 4.350 0.001 0.000 0.315 192 T C -1.482 173.312 174.700 0.156 0.000 1.291 192 T CA -0.822 61.349 62.100 0.117 0.000 1.028 192 T CB 0.850 69.756 68.868 0.064 0.000 1.235 192 T HN 0.533 nan 8.240 nan 0.000 0.491 193 F N 2.873 122.848 119.950 0.041 0.000 2.629 193 F HA 0.275 4.803 4.527 0.001 0.000 0.377 193 F C 0.916 176.740 175.800 0.041 0.000 1.101 193 F CA 0.513 58.525 58.000 0.020 0.000 1.301 193 F CB 0.774 39.781 39.000 0.012 0.000 1.062 193 F HN 0.807 nan 8.300 nan 0.000 0.583 194 D N 1.899 121.728 120.400 -0.953 0.000 2.932 194 D HA 0.085 4.726 4.640 0.001 0.000 0.294 194 D C -0.663 175.129 176.300 -0.846 0.000 1.119 194 D CA 0.731 54.337 54.000 -0.657 0.000 0.980 194 D CB 0.334 41.023 40.800 -0.185 0.000 1.361 194 D HN 0.664 nan 8.370 nan 0.000 0.466 195 H N -2.644 115.839 119.070 -0.979 0.000 3.003 195 H HA 0.220 4.776 4.556 0.001 0.000 0.327 195 H C -1.646 173.715 175.328 0.054 0.000 1.353 195 H CA -0.803 55.049 56.048 -0.328 0.000 1.142 195 H CB -0.199 29.495 29.762 -0.114 0.000 1.864 195 H HN -0.064 nan 8.280 nan 0.000 0.529 196 Y N 0.251 120.763 120.300 0.353 0.000 2.310 196 Y HA 0.555 5.106 4.550 0.001 0.000 0.326 196 Y C 0.961 177.115 175.900 0.423 0.000 1.151 196 Y CA 1.394 59.724 58.100 0.383 0.000 1.195 196 Y CB 1.883 40.528 38.460 0.308 0.000 1.210 196 Y HN 0.947 nan 8.280 nan 0.000 0.483 197 G N 2.727 111.874 108.800 0.578 0.000 2.682 197 G HA2 0.482 4.443 3.960 0.001 0.000 0.290 197 G HA3 0.482 4.443 3.960 0.001 0.000 0.290 197 G C -3.235 171.915 174.900 0.416 0.000 1.425 197 G CA -1.842 43.488 45.100 0.383 0.000 0.807 197 G HN 0.252 nan 8.290 nan 0.000 0.482 198 P HA 0.024 nan 4.420 nan 0.000 0.264 198 P C 0.313 177.820 177.300 0.344 0.000 1.183 198 P CA 0.096 63.345 63.100 0.248 0.000 0.763 198 P CB 0.233 32.019 31.700 0.142 0.000 0.807 202 G N -0.806 108.038 108.800 0.074 0.000 3.019 202 G HA2 0.193 4.154 3.960 0.001 0.000 0.686 202 G HA3 0.193 4.154 3.960 0.001 0.000 0.686 202 G C -0.487 174.431 174.900 0.030 0.000 1.056 202 G CA 0.175 45.296 45.100 0.035 0.000 0.774 202 G HN 1.377 nan 8.290 nan 0.000 0.583 203 N N 1.200 119.911 118.700 0.019 0.000 2.968 203 N HA 0.288 5.029 4.740 0.001 0.000 0.271 203 N C 1.779 177.289 175.510 -0.000 0.000 1.174 203 N CA -0.153 52.904 53.050 0.012 0.000 1.096 203 N CB -0.203 38.290 38.487 0.009 0.000 1.403 203 N HN 0.752 nan 8.380 nan 0.000 0.522 204 I N -1.646 118.918 120.570 -0.009 0.000 3.339 204 I HA 0.424 4.595 4.170 0.001 0.000 0.285 204 I C 1.078 177.182 176.117 -0.022 0.000 1.201 204 I CA -0.101 61.185 61.300 -0.024 0.000 1.434 204 I CB -0.000 37.970 38.000 -0.050 0.000 1.152 204 I HN 0.196 nan 8.210 nan 0.000 0.443 205 G N 3.032 111.820 108.800 -0.021 0.000 3.209 205 G HA2 0.356 4.317 3.960 0.001 0.000 0.274 205 G HA3 0.356 4.317 3.960 0.001 0.000 0.274 205 G C -0.357 174.530 174.900 -0.022 0.000 0.850 205 G CA -0.017 45.071 45.100 -0.020 0.000 1.907 205 G HN 0.571 nan 8.290 nan 0.000 0.591 206 Q N 0.723 120.509 119.800 -0.023 0.000 2.364 206 Q HA 0.337 4.678 4.340 0.001 0.000 0.257 206 Q C -0.303 175.674 176.000 -0.039 0.000 0.956 206 Q CA -0.974 54.808 55.803 -0.036 0.000 0.924 206 Q CB 1.779 30.502 28.738 -0.024 0.000 1.413 206 Q HN 0.581 nan 8.270 nan 0.000 0.418 207 R N 1.202 121.654 120.500 -0.079 0.000 2.500 207 R HA 0.509 4.850 4.340 0.001 0.000 0.275 207 R C 0.299 176.566 176.300 -0.054 0.000 1.051 207 R CA -0.150 55.905 56.100 -0.075 0.000 1.088 207 R CB 0.922 31.108 30.300 -0.189 0.000 1.063 207 R HN 0.469 nan 8.270 nan 0.000 0.511 208 V N -2.324 117.578 119.914 -0.020 0.000 3.528 208 V HA 0.307 4.427 4.120 0.001 0.000 0.294 208 V C -0.413 175.676 176.094 -0.009 0.000 1.404 208 V CA -0.442 61.850 62.300 -0.014 0.000 1.065 208 V CB -0.768 31.052 31.823 -0.005 0.000 0.904 208 V HN 0.679 nan 8.190 nan 0.000 0.435 209 N N 0.803 119.507 118.700 0.006 0.000 2.319 209 N HA 0.716 5.457 4.740 0.001 0.000 0.305 209 N C 0.393 175.934 175.510 0.051 0.000 1.103 209 N CA 0.185 53.255 53.050 0.034 0.000 0.815 209 N CB 1.808 40.349 38.487 0.091 0.000 1.288 209 N HN 0.362 nan 8.380 nan 0.000 0.493 210 G N -0.389 108.468 108.800 0.095 0.000 2.525 210 G HA2 0.512 4.473 3.960 0.001 0.000 0.287 210 G HA3 0.512 4.473 3.960 0.001 0.000 0.287 210 G C -0.495 174.517 174.900 0.186 0.000 1.350 210 G CA -0.431 44.745 45.100 0.128 0.000 1.039 210 G HN 0.449 nan 8.290 nan 0.000 0.513 211 V N -2.465 117.538 119.914 0.148 0.000 2.960 211 V HA 0.736 4.857 4.120 0.001 0.000 0.315 211 V C -0.291 175.813 176.094 0.017 0.000 1.087 211 V CA -1.213 61.168 62.300 0.135 0.000 0.982 211 V CB 1.647 33.593 31.823 0.204 0.000 1.039 211 V HN 0.562 nan 8.190 nan 0.000 0.437 212 L N 3.327 124.528 121.223 -0.036 0.000 2.275 212 L HA 0.634 4.975 4.340 0.001 0.000 0.288 212 L C -0.710 176.129 176.870 -0.052 0.000 1.046 212 L CA -0.301 54.481 54.840 -0.096 0.000 0.805 212 L CB 1.327 43.307 42.059 -0.131 0.000 1.193 212 L HN 0.559 nan 8.230 nan 0.000 0.426 213 I N 2.629 123.168 120.570 -0.051 0.000 2.447 213 I HA 0.448 4.618 4.170 0.001 0.000 0.287 213 I C 0.353 176.444 176.117 -0.042 0.000 1.023 213 I CA -0.592 60.691 61.300 -0.029 0.000 1.083 213 I CB 1.989 39.985 38.000 -0.006 0.000 1.245 213 I HN 0.637 nan 8.210 nan 0.000 0.434 214 A N 4.417 127.203 122.820 -0.056 0.000 2.498 214 A HA 0.147 4.468 4.320 0.001 0.000 0.239 214 A C 0.894 178.463 177.584 -0.025 0.000 1.068 214 A CA -0.121 51.885 52.037 -0.052 0.000 0.766 214 A CB 0.029 18.978 19.000 -0.085 0.000 1.003 214 A HN 0.885 nan 8.150 nan 0.000 0.497 215 N N 0.703 119.395 118.700 -0.013 0.000 2.236 215 N HA 0.412 5.153 4.740 0.001 0.000 0.196 215 N C -0.213 175.306 175.510 0.015 0.000 1.114 215 N CA 0.677 53.728 53.050 0.002 0.000 0.859 215 N CB 0.322 38.807 38.487 -0.004 0.000 0.982 215 N HN 1.053 nan 8.380 nan 0.000 0.493 216 A N -0.842 121.989 122.820 0.018 0.000 2.581 216 A HA 0.714 5.035 4.320 0.001 0.000 0.294 216 A C -1.630 175.981 177.584 0.046 0.000 1.035 216 A CA -0.498 51.558 52.037 0.033 0.000 0.684 216 A CB 0.328 19.344 19.000 0.026 0.000 1.282 216 A HN 0.390 nan 8.150 nan 0.000 0.417 217 A N 0.173 123.036 122.820 0.071 0.000 2.309 217 A HA 0.931 5.252 4.320 0.001 0.000 0.298 217 A C 0.683 178.327 177.584 0.100 0.000 1.165 217 A CA 0.554 52.659 52.037 0.114 0.000 0.821 217 A CB 0.468 19.558 19.000 0.150 0.000 1.102 217 A HN 2.784 nan 8.150 nan 0.000 0.500 218 G N 0.999 109.869 108.800 0.117 0.000 2.327 218 G HA2 0.371 4.332 3.960 0.001 0.000 0.291 218 G HA3 0.371 4.332 3.960 0.001 0.000 0.291 218 G C -1.420 173.516 174.900 0.060 0.000 1.290 218 G CA -1.031 44.116 45.100 0.077 0.000 0.857 218 G HN 0.704 nan 8.290 nan 0.000 0.520 219 K N 0.439 120.845 120.400 0.010 0.000 2.234 219 K HA 0.644 4.964 4.320 0.001 0.000 0.282 219 K C 0.490 177.047 176.600 -0.071 0.000 1.039 219 K CA 0.088 56.353 56.287 -0.036 0.000 0.928 219 K CB 1.745 34.199 32.500 -0.077 0.000 1.039 219 K HN 0.807 nan 8.250 nan 0.000 0.470 220 A N 4.005 126.776 122.820 -0.081 0.000 2.407 220 A HA 0.347 4.668 4.320 0.001 0.000 0.248 220 A C -0.326 177.153 177.584 -0.175 0.000 1.082 220 A CA -0.271 51.719 52.037 -0.080 0.000 0.785 220 A CB 0.136 19.112 19.000 -0.040 0.000 1.020 220 A HN 0.664 nan 8.150 nan 0.000 0.489 221 L N 1.369 122.539 121.223 -0.089 0.000 2.341 221 L HA 0.337 4.677 4.340 0.001 0.000 0.267 221 L C 1.356 178.290 176.870 0.107 0.000 1.009 221 L CA -0.765 54.041 54.840 -0.058 0.000 0.819 221 L CB 1.958 44.016 42.059 -0.002 0.000 1.323 221 L HN 0.877 nan 8.230 nan 0.000 0.425 222 T N 0.148 114.885 114.554 0.306 0.000 2.720 222 T HA -0.197 4.154 4.350 0.001 0.000 0.268 222 T C 1.565 176.363 174.700 0.164 0.000 1.037 222 T CA 2.279 64.520 62.100 0.235 0.000 1.144 222 T CB -0.191 68.777 68.868 0.167 0.000 0.864 222 T HN 0.651 nan 8.240 nan 0.000 0.444 223 N N 1.111 119.884 118.700 0.121 0.000 2.104 223 N HA -0.070 4.671 4.740 0.001 0.000 0.190 223 N C 1.890 177.487 175.510 0.146 0.000 1.024 223 N CA 1.533 54.651 53.050 0.114 0.000 0.853 223 N CB -0.412 38.117 38.487 0.070 0.000 1.008 223 N HN 0.364 nan 8.380 nan 0.000 0.424 224 A N 0.333 123.213 122.820 0.100 0.000 1.902 224 A HA -0.036 4.285 4.320 0.001 0.000 0.217 224 A C 2.262 179.892 177.584 0.077 0.000 1.181 224 A CA 1.058 53.138 52.037 0.072 0.000 0.623 224 A CB -0.720 18.303 19.000 0.039 0.000 0.818 224 A HN 0.368 nan 8.150 nan 0.000 0.443 225 L N -2.268 119.014 121.223 0.098 0.000 2.179 225 L HA -0.060 4.280 4.340 0.001 0.000 0.208 225 L C 2.427 179.365 176.870 0.113 0.000 1.096 225 L CA 0.997 55.886 54.840 0.083 0.000 0.779 225 L CB -0.518 41.594 42.059 0.089 0.000 0.922 225 L HN 0.468 nan 8.230 nan 0.000 0.443 226 F N 1.684 121.643 119.950 0.015 0.000 2.161 226 F HA -0.226 4.302 4.527 0.001 0.000 0.300 226 F C 2.315 178.117 175.800 0.004 0.000 1.089 226 F CA 1.589 59.595 58.000 0.010 0.000 1.282 226 F CB -0.191 38.817 39.000 0.013 0.000 1.010 226 F HN 0.130 nan 8.300 nan 0.000 0.485 227 N N 0.503 119.217 118.700 0.024 0.000 2.171 227 N HA -0.085 4.656 4.740 0.001 0.000 0.184 227 N C 2.077 177.529 175.510 -0.096 0.000 1.021 227 N CA 1.379 54.382 53.050 -0.079 0.000 0.854 227 N CB -0.607 37.890 38.487 0.017 0.000 0.994 227 N HN 0.340 nan 8.380 nan 0.000 0.426 228 L N 1.569 122.761 121.223 -0.051 0.000 2.083 228 L HA -0.168 4.173 4.340 0.001 0.000 0.209 228 L C 2.452 179.277 176.870 -0.076 0.000 1.083 228 L CA 0.964 55.769 54.840 -0.058 0.000 0.752 228 L CB -0.538 41.495 42.059 -0.044 0.000 0.899 228 L HN 0.315 nan 8.230 nan 0.000 0.433 229 Q N -0.221 119.525 119.800 -0.090 0.000 2.439 229 Q HA -0.198 4.142 4.340 0.001 0.000 0.211 229 Q C 1.325 177.255 176.000 -0.116 0.000 0.978 229 Q CA 1.106 56.851 55.803 -0.097 0.000 0.897 229 Q CB -0.163 28.525 28.738 -0.084 0.000 0.956 229 Q HN 0.490 nan 8.270 nan 0.000 0.483 230 E N 0.885 121.000 120.200 -0.142 0.000 2.285 230 E HA -0.048 4.303 4.350 0.001 0.000 0.194 230 E C 1.498 178.063 176.600 -0.058 0.000 0.997 230 E CA 0.411 56.738 56.400 -0.121 0.000 0.845 230 E CB 0.141 29.754 29.700 -0.145 0.000 0.782 230 E HN 0.419 nan 8.360 nan 0.000 0.491 231 R N 0.449 120.931 120.500 -0.030 0.000 2.310 231 R HA 0.251 4.592 4.340 0.001 0.000 0.202 231 R C 1.025 177.380 176.300 0.092 0.000 0.933 231 R CA 0.460 56.591 56.100 0.052 0.000 1.054 231 R CB 0.648 30.984 30.300 0.060 0.000 0.985 231 R HN 0.129 nan 8.270 nan 0.000 0.489 232 G N 0.207 109.011 108.800 0.007 0.000 2.352 232 G HA2 0.082 4.042 3.960 0.001 0.000 0.283 232 G HA3 0.082 4.042 3.960 0.001 0.000 0.283 232 G C -1.543 173.316 174.900 -0.069 0.000 1.308 232 G CA -1.000 44.092 45.100 -0.013 0.000 0.892 232 G HN -0.072 nan 8.290 nan 0.000 0.504 233 R N -0.001 120.432 120.500 -0.111 0.000 2.460 233 R HA 0.600 4.941 4.340 0.001 0.000 0.303 233 R C -0.150 175.993 176.300 -0.262 0.000 0.968 233 R CA -0.630 55.387 56.100 -0.138 0.000 0.889 233 R CB 1.268 31.504 30.300 -0.107 0.000 1.123 233 R HN 0.473 nan 8.270 nan 0.000 0.455 234 L N 2.421 123.534 121.223 -0.183 0.000 2.379 234 L HA 0.358 4.699 4.340 0.001 0.000 0.269 234 L C 0.657 177.467 176.870 -0.101 0.000 1.084 234 L CA -0.421 54.298 54.840 -0.202 0.000 0.802 234 L CB 0.532 42.548 42.059 -0.073 0.000 1.175 234 L HN 0.477 nan 8.230 nan 0.000 0.448 235 F N 1.663 121.580 119.950 -0.054 0.000 2.749 235 F HA 0.283 4.811 4.527 0.002 0.000 0.300 235 F C 0.667 176.444 175.800 -0.039 0.000 1.103 235 F CA -0.454 57.507 58.000 -0.065 0.000 1.342 235 F CB -0.048 38.898 39.000 -0.090 0.000 1.098 235 F HN 0.236 nan 8.300 nan 0.000 0.586 236 I N -3.020 117.632 120.570 0.136 0.000 3.042 236 I HA 0.938 5.109 4.170 0.001 0.000 0.310 236 I C 0.085 176.241 176.117 0.064 0.000 1.117 236 I CA -1.031 60.319 61.300 0.085 0.000 1.003 236 I CB 1.886 39.925 38.000 0.065 0.000 1.228 236 I HN -0.107 nan 8.210 nan 0.000 0.443 237 G N 0.618 109.457 108.800 0.065 0.000 3.108 237 G HA2 0.371 4.332 3.960 0.001 0.000 0.268 237 G HA3 0.371 4.332 3.960 0.001 0.000 0.268 237 G C -1.452 173.506 174.900 0.097 0.000 1.361 237 G CA -0.958 44.192 45.100 0.084 0.000 1.047 237 G HN 0.961 nan 8.290 nan 0.000 0.540 238 H N -1.103 117.985 119.070 0.029 0.000 3.034 238 H HA 0.363 4.920 4.556 0.001 0.000 0.324 238 H C 1.458 176.798 175.328 0.020 0.000 1.015 238 H CA 1.870 57.933 56.048 0.024 0.000 1.429 238 H CB 0.467 30.239 29.762 0.018 0.000 1.429 238 H HN 1.237 nan 8.280 nan 0.000 0.585 239 G N 3.089 111.661 108.800 -0.380 0.000 2.176 239 G HA2 -0.280 3.681 3.960 0.001 0.000 0.253 239 G HA3 -0.280 3.681 3.960 0.001 0.000 0.253 239 G C 0.061 174.911 174.900 -0.083 0.000 0.979 239 G CA 0.118 45.072 45.100 -0.243 0.000 0.641 239 G HN 0.690 nan 8.290 nan 0.000 0.530 240 V N 2.157 122.047 119.914 -0.040 0.000 2.585 240 V HA 0.268 4.389 4.120 0.001 0.000 0.296 240 V C 0.730 176.835 176.094 0.019 0.000 1.035 240 V CA -0.271 62.032 62.300 0.004 0.000 1.084 240 V CB 1.358 33.199 31.823 0.030 0.000 0.953 240 V HN 0.322 nan 8.190 nan 0.000 0.483 241 E N 3.755 123.981 120.200 0.043 0.000 2.324 241 E HA 0.281 4.632 4.350 0.001 0.000 0.271 241 E C -0.126 176.668 176.600 0.323 0.000 1.028 241 E CA 0.018 56.492 56.400 0.123 0.000 0.890 241 E CB 1.522 31.197 29.700 -0.042 0.000 1.004 241 E HN 0.603 nan 8.360 nan 0.000 0.431 242 V N 1.131 121.210 119.914 0.275 0.000 3.019 242 V HA 0.737 4.858 4.120 0.001 0.000 0.317 242 V C -0.855 175.315 176.094 0.127 0.000 1.094 242 V CA -0.951 61.420 62.300 0.119 0.000 1.000 242 V CB 1.462 33.270 31.823 -0.026 0.000 1.060 242 V HN 0.562 nan 8.190 nan 0.000 0.443 243 Y N -1.281 118.934 120.300 -0.141 0.000 2.576 243 Y HA 0.687 5.238 4.550 0.001 0.000 0.346 243 Y C -0.139 175.690 175.900 -0.119 0.000 1.018 243 Y CA -1.527 56.447 58.100 -0.209 0.000 1.050 243 Y CB 1.227 39.373 38.460 -0.524 0.000 1.280 243 Y HN 0.905 nan 8.280 nan 0.000 0.474 244 E N 1.743 122.030 120.200 0.144 0.000 2.493 244 E HA 0.400 4.750 4.350 0.001 0.000 0.255 244 E C 0.376 177.068 176.600 0.154 0.000 0.999 244 E CA 1.369 57.825 56.400 0.094 0.000 0.934 244 E CB -0.284 29.462 29.700 0.077 0.000 0.940 244 E HN 1.181 nan 8.360 nan 0.000 0.473 248 I N 0.900 121.504 120.570 0.057 0.000 4.154 248 I HA 0.858 5.028 4.170 0.001 0.000 0.334 248 I C 0.587 176.606 176.117 -0.162 0.000 1.371 248 I CA 0.420 61.744 61.300 0.039 0.000 1.110 248 I CB 1.025 39.010 38.000 -0.025 0.000 1.085 248 I HN 0.718 nan 8.210 nan 0.000 0.398 249 G N 1.360 109.903 108.800 -0.427 0.000 2.349 249 G HA2 0.478 4.439 3.960 0.001 0.000 0.294 249 G HA3 0.478 4.439 3.960 0.001 0.000 0.294 249 G C -1.667 172.830 174.900 -0.671 0.000 1.380 249 G CA -0.814 43.731 45.100 -0.926 0.000 0.811 249 G HN 0.091 nan 8.290 nan 0.000 0.519 250 I N 1.007 121.229 120.570 -0.579 0.000 2.336 250 I HA 0.297 4.468 4.170 0.001 0.000 0.292 250 I C 0.383 176.501 176.117 0.001 0.000 0.991 250 I CA -0.724 60.494 61.300 -0.138 0.000 1.227 250 I CB 1.641 39.609 38.000 -0.054 0.000 1.366 250 I HN 0.563 nan 8.210 nan 0.000 0.466 251 H N 4.415 123.466 119.070 -0.030 0.000 2.683 251 H HA 0.054 4.611 4.556 0.001 0.000 0.339 251 H C 1.127 176.447 175.328 -0.014 0.000 1.081 251 H CA -0.242 55.789 56.048 -0.029 0.000 1.432 251 H CB 1.351 31.107 29.762 -0.011 0.000 1.462 251 H HN 0.799 nan 8.280 nan 0.000 0.557 252 S N 4.664 120.280 115.700 -0.139 0.000 2.481 252 S HA 0.005 4.475 4.470 0.001 0.000 0.231 252 S C 0.787 175.192 174.600 -0.324 0.000 0.996 252 S CA 0.181 58.266 58.200 -0.191 0.000 0.942 252 S CB 0.211 63.334 63.200 -0.128 0.000 0.768 252 S HN 0.486 nan 8.310 nan 0.000 0.520 253 R N 1.609 121.680 120.500 -0.716 0.000 2.810 253 R HA 0.346 4.687 4.340 0.001 0.000 0.245 253 R C 0.405 176.557 176.300 -0.246 0.000 1.168 253 R CA -0.207 55.604 56.100 -0.481 0.000 1.096 253 R CB 0.038 30.016 30.300 -0.536 0.000 1.259 253 R HN 0.372 nan 8.270 nan 0.000 0.518 254 D N -0.711 119.632 120.400 -0.094 0.000 2.349 254 D HA -0.084 4.557 4.640 0.001 0.000 0.215 254 D C 0.105 176.438 176.300 0.054 0.000 1.016 254 D CA 0.110 54.104 54.000 -0.011 0.000 0.870 254 D CB -0.113 40.678 40.800 -0.015 0.000 0.917 254 D HN 0.412 nan 8.370 nan 0.000 0.524 255 N N 0.862 119.633 118.700 0.118 0.000 2.495 255 N HA 0.081 4.822 4.740 0.001 0.000 0.280 255 N C -0.656 174.976 175.510 0.203 0.000 1.168 255 N CA -0.351 52.784 53.050 0.142 0.000 0.978 255 N CB 0.918 39.476 38.487 0.118 0.000 1.191 255 N HN -0.245 nan 8.380 nan 0.000 0.497 256 D N 0.524 120.973 120.400 0.082 0.000 2.304 256 D HA 0.341 4.982 4.640 0.001 0.000 0.250 256 D C -0.179 176.081 176.300 -0.066 0.000 1.107 256 D CA -0.033 53.979 54.000 0.019 0.000 0.885 256 D CB 1.120 41.933 40.800 0.022 0.000 1.192 256 D HN 0.363 nan 8.370 nan 0.000 0.436 257 L N 1.657 122.775 121.223 -0.176 0.000 2.341 257 L HA 0.336 4.677 4.340 0.001 0.000 0.278 257 L C 0.047 176.842 176.870 -0.124 0.000 1.005 257 L CA -0.599 54.117 54.840 -0.207 0.000 0.818 257 L CB 1.886 43.703 42.059 -0.402 0.000 1.259 257 L HN 0.189 nan 8.230 nan 0.000 0.418 258 T N 3.261 117.766 114.554 -0.080 0.000 2.743 258 T HA 0.500 4.851 4.350 0.001 0.000 0.292 258 T C -0.190 174.478 174.700 -0.053 0.000 0.972 258 T CA -0.440 61.629 62.100 -0.052 0.000 0.967 258 T CB 1.262 70.113 68.868 -0.027 0.000 0.926 258 T HN 0.402 nan 8.240 nan 0.000 0.459 259 V N 1.337 121.220 119.914 -0.052 0.000 3.040 259 V HA 0.744 4.865 4.120 0.001 0.000 0.312 259 V C -0.651 175.425 176.094 -0.031 0.000 1.115 259 V CA -1.356 60.914 62.300 -0.049 0.000 0.998 259 V CB 2.274 34.056 31.823 -0.069 0.000 1.042 259 V HN 0.616 nan 8.190 nan 0.000 0.433 260 N N 2.171 120.858 118.700 -0.022 0.000 2.420 260 N HA 0.617 5.358 4.740 0.001 0.000 0.249 260 N C 0.554 176.059 175.510 -0.009 0.000 1.033 260 N CA 0.229 53.273 53.050 -0.011 0.000 0.944 260 N CB 1.624 40.109 38.487 -0.003 0.000 1.113 260 N HN 1.040 nan 8.380 nan 0.000 0.502 261 A N 3.785 126.599 122.820 -0.010 0.000 2.251 261 A HA 0.176 4.497 4.320 0.001 0.000 0.209 261 A C 1.299 178.882 177.584 -0.002 0.000 1.187 261 A CA 0.346 52.379 52.037 -0.007 0.000 0.823 261 A CB -0.221 18.770 19.000 -0.015 0.000 0.846 261 A HN 0.730 nan 8.150 nan 0.000 0.486 262 L N -1.535 119.689 121.223 0.002 0.000 2.638 262 L HA 0.168 4.509 4.340 0.001 0.000 0.232 262 L C 0.604 177.479 176.870 0.008 0.000 1.099 262 L CA -0.129 54.712 54.840 0.001 0.000 0.883 262 L CB 0.007 42.069 42.059 0.006 0.000 1.136 262 L HN 0.012 nan 8.230 nan 0.000 0.492 279 Q N 1.748 121.292 119.800 -0.426 0.000 3.064 279 Q HA 0.383 4.724 4.340 0.001 0.000 0.258 279 Q C -0.965 174.871 176.000 -0.274 0.000 0.972 279 Q CA -0.393 54.918 55.803 -0.821 0.000 0.761 279 Q CB 1.828 30.062 28.738 -0.839 0.000 1.281 279 Q HN 0.588 nan 8.270 nan 0.000 0.455 280 V N 3.145 123.036 119.914 -0.038 0.000 2.470 280 V HA 0.145 4.266 4.120 0.001 0.000 0.276 280 V C 0.337 176.560 176.094 0.215 0.000 1.040 280 V CA -0.012 62.336 62.300 0.080 0.000 1.008 280 V CB 0.384 32.252 31.823 0.076 0.000 0.990 280 V HN 0.566 nan 8.190 nan 0.000 0.477 281 L N 4.727 126.041 121.223 0.151 0.000 2.305 281 L HA 0.315 4.656 4.340 0.001 0.000 0.281 281 L C 0.826 177.750 176.870 0.090 0.000 1.085 281 L CA -0.244 54.687 54.840 0.152 0.000 0.813 281 L CB 1.037 43.172 42.059 0.126 0.000 1.157 281 L HN 0.590 nan 8.230 nan 0.000 0.436 282 T N 4.051 118.647 114.554 0.070 0.000 2.934 282 T HA 0.088 4.439 4.350 0.001 0.000 0.306 282 T C -2.134 172.587 174.700 0.036 0.000 1.042 282 T CA -0.688 61.435 62.100 0.039 0.000 1.145 282 T CB 0.106 68.983 68.868 0.016 0.000 0.982 282 T HN 0.363 nan 8.240 nan 0.000 0.544 283 P HA 0.123 nan 4.420 nan 0.000 0.262 283 P C -2.133 175.187 177.300 0.032 0.000 1.182 283 P CA -0.982 62.136 63.100 0.030 0.000 0.761 283 P CB -0.333 31.381 31.700 0.023 0.000 0.795 284 P HA 0.163 nan 4.420 nan 0.000 0.272 284 P C -0.031 177.314 177.300 0.074 0.000 1.240 284 P CA -0.126 63.009 63.100 0.059 0.000 0.791 284 P CB 0.723 32.470 31.700 0.078 0.000 0.978 285 I N 0.964 121.610 120.570 0.126 0.000 2.517 285 I HA 0.055 4.226 4.170 0.001 0.000 0.285 285 I C 0.788 176.967 176.117 0.104 0.000 1.106 285 I CA 0.058 61.441 61.300 0.138 0.000 1.402 285 I CB 0.511 38.653 38.000 0.236 0.000 1.399 285 I HN 0.038 nan 8.210 nan 0.000 0.535 289 L N 1.402 122.599 121.223 -0.043 0.000 2.043 289 L HA -0.054 4.287 4.340 0.001 0.000 0.212 289 L C 2.630 179.485 176.870 -0.024 0.000 1.075 289 L CA 2.471 57.287 54.840 -0.041 0.000 0.752 289 L CB -0.927 41.111 42.059 -0.035 0.000 0.891 289 L HN 0.818 nan 8.230 nan 0.000 0.432 290 E N -0.484 119.711 120.200 -0.009 0.000 2.077 290 E HA -0.290 4.060 4.350 0.001 0.000 0.193 290 E C 2.089 178.701 176.600 0.020 0.000 0.989 290 E CA 1.691 58.098 56.400 0.012 0.000 0.800 290 E CB -0.764 28.949 29.700 0.022 0.000 0.746 290 E HN 0.710 nan 8.360 nan 0.000 0.452 291 Q N 0.750 120.553 119.800 0.006 0.000 2.084 291 Q HA -0.055 4.285 4.340 0.001 0.000 0.202 291 Q C 2.316 178.338 176.000 0.037 0.000 0.978 291 Q CA 1.674 57.488 55.803 0.019 0.000 0.844 291 Q CB -0.286 28.440 28.738 -0.019 0.000 0.898 291 Q HN 0.396 nan 8.270 nan 0.000 0.426 292 A N 1.008 123.814 122.820 -0.024 0.000 1.873 292 A HA -0.219 4.102 4.320 0.001 0.000 0.218 292 A C 2.058 179.691 177.584 0.080 0.000 1.193 292 A CA 1.411 53.444 52.037 -0.007 0.000 0.629 292 A CB -0.916 18.038 19.000 -0.078 0.000 0.826 292 A HN 0.336 nan 8.150 nan 0.000 0.447 293 L N -0.903 120.346 121.223 0.043 0.000 2.079 293 L HA -0.217 4.124 4.340 0.001 0.000 0.210 293 L C 2.485 179.397 176.870 0.070 0.000 1.081 293 L CA 1.719 56.587 54.840 0.047 0.000 0.752 293 L CB -0.566 41.510 42.059 0.027 0.000 0.896 293 L HN 0.503 nan 8.230 nan 0.000 0.433 294 E N -1.000 119.251 120.200 0.086 0.000 2.371 294 E HA -0.152 4.199 4.350 0.001 0.000 0.194 294 E C 1.817 178.494 176.600 0.128 0.000 1.012 294 E CA 0.581 57.034 56.400 0.089 0.000 0.860 294 E CB 0.121 29.872 29.700 0.085 0.000 0.811 294 E HN 0.409 nan 8.360 nan 0.000 0.502 295 F N 1.908 121.866 119.950 0.013 0.000 2.262 295 F HA 0.105 4.633 4.527 0.001 0.000 0.292 295 F C 1.022 176.843 175.800 0.036 0.000 1.081 295 F CA -0.105 57.914 58.000 0.031 0.000 1.355 295 F CB 0.221 39.243 39.000 0.035 0.000 1.069 295 F HN -0.202 nan 8.300 nan 0.000 0.506 296 I N 0.476 121.100 120.570 0.090 0.000 2.752 296 I HA 0.118 4.289 4.170 0.001 0.000 0.287 296 I C -0.039 176.030 176.117 -0.079 0.000 1.188 296 I CA -0.487 60.814 61.300 0.001 0.000 1.427 296 I CB 0.129 38.183 38.000 0.090 0.000 1.365 296 I HN -0.021 nan 8.210 nan 0.000 0.585 297 D N 3.572 123.915 120.400 -0.096 0.000 2.478 297 D HA 0.128 4.769 4.640 0.001 0.000 0.269 297 D C 0.731 177.018 176.300 -0.021 0.000 1.232 297 D CA -0.365 53.592 54.000 -0.071 0.000 1.059 297 D CB 0.700 41.454 40.800 -0.076 0.000 1.104 297 D HN 0.586 nan 8.370 nan 0.000 0.566 298 D N -0.333 120.061 120.400 -0.010 0.000 2.269 298 D HA -0.113 4.528 4.640 0.001 0.000 0.208 298 D C 0.721 177.031 176.300 0.016 0.000 0.963 298 D CA 0.741 54.744 54.000 0.006 0.000 0.864 298 D CB 0.060 40.866 40.800 0.010 0.000 0.936 298 D HN 0.425 nan 8.370 nan 0.000 0.505 299 D N 0.161 120.576 120.400 0.025 0.000 2.358 299 D HA 0.036 4.677 4.640 0.001 0.000 0.224 299 D C 0.194 176.517 176.300 0.038 0.000 1.123 299 D CA 0.020 54.049 54.000 0.048 0.000 0.833 299 D CB 0.092 40.941 40.800 0.082 0.000 0.946 299 D HN 0.130 nan 8.370 nan 0.000 0.505 300 E N -0.493 119.722 120.200 0.025 0.000 2.410 300 E HA 0.697 5.048 4.350 0.001 0.000 0.269 300 E C -0.822 175.793 176.600 0.024 0.000 0.937 300 E CA -0.931 55.491 56.400 0.037 0.000 0.793 300 E CB 2.429 32.165 29.700 0.059 0.000 1.314 300 E HN -0.020 nan 8.360 nan 0.000 0.447 301 L N 0.538 121.781 121.223 0.033 0.000 2.393 301 L HA 0.556 4.896 4.340 0.001 0.000 0.260 301 L C -1.103 175.789 176.870 0.036 0.000 1.002 301 L CA -1.235 53.620 54.840 0.025 0.000 0.818 301 L CB 2.117 44.182 42.059 0.009 0.000 1.369 301 L HN 0.246 nan 8.230 nan 0.000 0.412 302 V N 0.909 120.832 119.914 0.015 0.000 2.370 302 V HA 0.233 4.353 4.120 0.001 0.000 0.279 302 V C 0.012 176.103 176.094 -0.005 0.000 1.029 302 V CA -0.494 61.807 62.300 0.003 0.000 0.870 302 V CB 1.311 33.122 31.823 -0.019 0.000 0.984 302 V HN 0.712 nan 8.190 nan 0.000 0.451 303 E N 4.648 124.860 120.200 0.020 0.000 2.167 303 E HA 0.512 4.863 4.350 0.001 0.000 0.284 303 E C -0.865 175.750 176.600 0.025 0.000 1.016 303 E CA -0.475 55.946 56.400 0.036 0.000 0.817 303 E CB 1.685 31.438 29.700 0.089 0.000 1.080 303 E HN 0.647 nan 8.360 nan 0.000 0.397 304 V N 1.808 121.729 119.914 0.012 0.000 2.604 304 V HA 0.781 4.902 4.120 0.001 0.000 0.305 304 V C -0.319 175.802 176.094 0.044 0.000 1.043 304 V CA -0.239 62.067 62.300 0.009 0.000 0.888 304 V CB 1.358 33.160 31.823 -0.035 0.000 0.995 304 V HN 0.751 nan 8.190 nan 0.000 0.429 305 T N 1.334 115.917 114.554 0.049 0.000 2.865 305 T HA 0.684 5.035 4.350 0.001 0.000 0.294 305 T C -2.505 172.225 174.700 0.050 0.000 1.119 305 T CA -1.731 60.405 62.100 0.061 0.000 1.007 305 T CB 2.041 70.944 68.868 0.060 0.000 1.225 305 T HN 0.406 nan 8.240 nan 0.000 0.515 306 P HA 0.084 nan 4.420 nan 0.000 0.222 306 P C 0.811 178.124 177.300 0.021 0.000 1.147 306 P CA 0.899 64.022 63.100 0.039 0.000 0.790 306 P CB 0.149 31.865 31.700 0.026 0.000 0.780 307 E N -1.624 118.586 120.200 0.017 0.000 2.389 307 E HA 0.153 4.504 4.350 0.001 0.000 0.199 307 E C 0.090 176.698 176.600 0.013 0.000 0.978 307 E CA 0.352 56.758 56.400 0.010 0.000 0.912 307 E CB 0.399 30.100 29.700 0.002 0.000 0.907 307 E HN 0.104 nan 8.360 nan 0.000 0.494 308 S N 0.242 115.955 115.700 0.022 0.000 2.556 308 S HA 0.465 4.936 4.470 0.001 0.000 0.271 308 S C -1.151 173.458 174.600 0.015 0.000 1.135 308 S CA -0.742 57.472 58.200 0.024 0.000 0.858 308 S CB 1.957 65.191 63.200 0.057 0.000 1.114 308 S HN -0.001 nan 8.310 nan 0.000 0.468 309 I N 2.293 122.859 120.570 -0.007 0.000 2.439 309 I HA 0.478 4.649 4.170 0.001 0.000 0.285 309 I C -0.135 175.960 176.117 -0.036 0.000 1.021 309 I CA -0.374 60.908 61.300 -0.029 0.000 1.091 309 I CB 1.556 39.516 38.000 -0.067 0.000 1.242 309 I HN 0.532 nan 8.210 nan 0.000 0.439 310 R N 5.641 126.138 120.500 -0.005 0.000 2.740 310 R HA 0.744 5.084 4.340 0.001 0.000 0.282 310 R C -0.815 175.478 176.300 -0.012 0.000 0.969 310 R CA -0.909 55.187 56.100 -0.006 0.000 0.918 310 R CB 3.037 33.378 30.300 0.069 0.000 1.175 310 R HN 0.444 nan 8.270 nan 0.000 0.464 311 I N 2.774 123.328 120.570 -0.027 0.000 2.437 311 I HA 0.465 4.635 4.170 0.001 0.000 0.298 311 I C 0.050 176.198 176.117 0.053 0.000 0.984 311 I CA -0.663 60.657 61.300 0.033 0.000 1.214 311 I CB 1.445 39.485 38.000 0.067 0.000 1.365 311 I HN 0.539 nan 8.210 nan 0.000 0.469 312 R N 3.891 124.440 120.500 0.081 0.000 2.774 312 R HA 0.613 4.954 4.340 0.001 0.000 0.272 312 R C -1.142 175.211 176.300 0.089 0.000 1.000 312 R CA -1.225 54.930 56.100 0.092 0.000 0.906 312 R CB 1.366 31.770 30.300 0.174 0.000 1.227 312 R HN 0.179 nan 8.270 nan 0.000 0.468 316 L N 0.587 121.918 121.223 0.180 0.000 2.156 316 L HA -0.017 4.324 4.340 0.001 0.000 0.208 316 L C 1.358 178.297 176.870 0.114 0.000 1.095 316 L CA 1.340 56.258 54.840 0.129 0.000 0.770 316 L CB -0.361 41.751 42.059 0.088 0.000 0.914 316 L HN 0.704 nan 8.230 nan 0.000 0.439 317 T N -4.161 110.460 114.554 0.112 0.000 2.907 317 T HA 0.126 4.477 4.350 0.001 0.000 0.284 317 T C 0.804 175.534 174.700 0.050 0.000 1.004 317 T CA -0.682 61.458 62.100 0.067 0.000 1.063 317 T CB 2.299 71.196 68.868 0.048 0.000 0.992 317 T HN 0.104 nan 8.240 nan 0.000 0.483 318 E N 1.137 121.353 120.200 0.027 0.000 2.085 318 E HA -0.192 4.159 4.350 0.001 0.000 0.194 318 E C 2.187 178.780 176.600 -0.012 0.000 0.994 318 E CA 1.675 58.081 56.400 0.010 0.000 0.801 318 E CB -0.169 29.532 29.700 0.001 0.000 0.743 318 E HN 0.867 nan 8.360 nan 0.000 0.453 319 S N 0.636 116.326 115.700 -0.016 0.000 2.382 319 S HA -0.178 4.293 4.470 0.001 0.000 0.228 319 S C 1.556 176.109 174.600 -0.077 0.000 1.027 319 S CA 1.401 59.578 58.200 -0.038 0.000 0.991 319 S CB -0.239 62.946 63.200 -0.026 0.000 0.823 319 S HN 0.204 nan 8.310 nan 0.000 0.469 320 D N 1.641 121.993 120.400 -0.080 0.000 2.178 320 D HA 0.065 4.706 4.640 0.001 0.000 0.202 320 D C 1.331 177.420 176.300 -0.352 0.000 0.974 320 D CA 0.671 54.548 54.000 -0.206 0.000 0.841 320 D CB -0.187 40.555 40.800 -0.096 0.000 0.953 320 D HN 0.494 nan 8.370 nan 0.000 0.478 324 A N 1.584 124.220 122.820 -0.307 0.000 1.933 324 A HA -0.034 4.287 4.320 0.001 0.000 0.218 324 A C 1.225 178.742 177.584 -0.111 0.000 1.175 324 A CA 1.515 53.384 52.037 -0.280 0.000 0.628 324 A CB -0.528 18.166 19.000 -0.510 0.000 0.814 324 A HN 0.589 nan 8.150 nan 0.000 0.444 325 S N 0.000 115.650 115.700 -0.084 0.000 2.498 325 S HA 0.000 4.471 4.470 0.001 0.000 0.327 325 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 325 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517