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 2vj5_1_B DATA FIRST_RESID 73 DATA SEQUENCE MSQERILDGE EDEINHKIFD LKRTLKDNLP LDRDFIDRLK RYFKDPSDQV DATA SEQUENCE LALRELLNEK DLTAEQVELL TKIINEIISG SEKSVNAGIN SAIQAKLFGN DATA SEQUENCE KMKLEPQLLR ACYRGFIMGN ISTTDQYIEW LGNFGFNHRH TIVNFVEQSL DATA SEQUENCE IVDMDSEKPS CNAYEFGFVL SKLIAIKMIR TSDVIFMKKL ESSSLLKDGS DATA SEQUENCE LSAEQLLLTL LYIFQYPSES EQILTSVIEV SRASHEDSVV YQTYLSSVNE DATA SEQUENCE SPHDIFKSES EREIAINILR ELVTSAYKKE LSR 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 73 M HA 0.000 nan 4.480 nan 0.000 0.227 73 M C 0.000 176.291 176.300 -0.016 0.000 1.140 73 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 73 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 74 S N -0.706 114.983 115.700 -0.020 0.000 2.505 74 S HA 0.214 4.685 4.470 0.002 0.000 0.216 74 S C 1.322 175.889 174.600 -0.055 0.000 1.018 74 S CA 0.521 58.703 58.200 -0.031 0.000 0.911 74 S CB 0.647 63.833 63.200 -0.024 0.000 0.818 74 S HN 0.571 nan 8.310 nan 0.000 0.497 75 Q N 0.259 120.028 119.800 -0.052 0.000 2.250 75 Q HA 0.069 4.410 4.340 0.002 0.000 0.200 75 Q C 1.073 177.032 176.000 -0.070 0.000 0.941 75 Q CA 0.828 56.586 55.803 -0.075 0.000 0.872 75 Q CB 0.064 28.764 28.738 -0.063 0.000 0.965 75 Q HN 0.440 nan 8.270 nan 0.000 0.480 76 E N 0.321 120.492 120.200 -0.048 0.000 2.409 76 E HA -0.102 4.249 4.350 0.002 0.000 0.198 76 E C 0.831 177.407 176.600 -0.039 0.000 1.024 76 E CA 0.659 57.035 56.400 -0.039 0.000 0.861 76 E CB 0.099 29.782 29.700 -0.028 0.000 0.788 76 E HN 0.133 nan 8.360 nan 0.000 0.521 77 R N -0.037 120.435 120.500 -0.047 0.000 2.468 77 R HA 0.291 4.633 4.340 0.002 0.000 0.280 77 R C -0.163 176.101 176.300 -0.061 0.000 0.963 77 R CA -0.105 55.971 56.100 -0.040 0.000 1.083 77 R CB 0.490 30.773 30.300 -0.029 0.000 1.200 77 R HN 0.114 nan 8.270 nan 0.000 0.541 78 I N 2.206 122.721 120.570 -0.093 0.000 2.297 78 I HA 0.104 4.275 4.170 0.002 0.000 0.291 78 I C 0.649 176.718 176.117 -0.080 0.000 1.033 78 I CA -0.209 61.007 61.300 -0.139 0.000 1.253 78 I CB 1.235 39.079 38.000 -0.259 0.000 1.396 78 I HN 0.036 nan 8.210 nan 0.000 0.476 79 L N 4.839 126.034 121.223 -0.047 0.000 2.848 79 L HA 0.307 4.649 4.340 0.002 0.000 0.240 79 L C 0.293 177.174 176.870 0.017 0.000 1.232 79 L CA 0.106 54.939 54.840 -0.012 0.000 1.031 79 L CB -0.363 41.695 42.059 -0.002 0.000 1.338 79 L HN 0.514 nan 8.230 nan 0.000 0.509 80 D N 1.936 122.358 120.400 0.038 0.000 2.736 80 D HA 0.493 5.134 4.640 0.002 0.000 0.293 80 D C 0.421 176.806 176.300 0.142 0.000 1.241 80 D CA 0.355 54.424 54.000 0.116 0.000 0.965 80 D CB 0.817 41.754 40.800 0.229 0.000 0.992 80 D HN 0.373 nan 8.370 nan 0.000 0.510 81 G N 1.163 110.007 108.800 0.073 0.000 2.347 81 G HA2 -0.092 3.869 3.960 0.002 0.000 0.341 81 G HA3 -0.092 3.869 3.960 0.002 0.000 0.341 81 G C -0.693 174.223 174.900 0.027 0.000 1.287 81 G CA -0.893 44.240 45.100 0.056 0.000 0.984 81 G HN 0.089 nan 8.290 nan 0.000 0.526 82 E N -0.211 119.999 120.200 0.016 0.000 2.312 82 E HA 0.242 4.593 4.350 0.002 0.000 0.259 82 E C 1.369 177.960 176.600 -0.015 0.000 1.122 82 E CA -0.545 55.855 56.400 0.000 0.000 0.922 82 E CB 1.067 30.769 29.700 0.003 0.000 1.109 82 E HN 0.628 nan 8.360 nan 0.000 0.442 83 E N 1.119 121.304 120.200 -0.025 0.000 2.097 83 E HA -0.235 4.116 4.350 0.002 0.000 0.196 83 E C 1.133 177.684 176.600 -0.083 0.000 1.000 83 E CA 1.760 58.134 56.400 -0.044 0.000 0.804 83 E CB 0.157 29.838 29.700 -0.032 0.000 0.740 83 E HN 0.512 nan 8.360 nan 0.000 0.454 84 D N -0.479 119.871 120.400 -0.084 0.000 2.162 84 D HA -0.139 4.503 4.640 0.002 0.000 0.205 84 D C 1.588 177.741 176.300 -0.245 0.000 0.964 84 D CA 0.537 54.425 54.000 -0.185 0.000 0.847 84 D CB -0.627 40.135 40.800 -0.062 0.000 0.988 84 D HN 0.229 nan 8.370 nan 0.000 0.480 85 E N 0.388 120.552 120.200 -0.060 0.000 2.160 85 E HA -0.118 4.234 4.350 0.002 0.000 0.195 85 E C 2.337 178.928 176.600 -0.015 0.000 0.991 85 E CA 0.661 57.062 56.400 0.002 0.000 0.810 85 E CB -0.027 29.685 29.700 0.020 0.000 0.742 85 E HN 0.440 nan 8.360 nan 0.000 0.466 86 I N 1.117 121.667 120.570 -0.032 0.000 2.406 86 I HA -0.205 3.967 4.170 0.002 0.000 0.249 86 I C 1.971 178.004 176.117 -0.140 0.000 1.122 86 I CA 0.401 61.717 61.300 0.025 0.000 1.431 86 I CB -0.196 37.801 38.000 -0.005 0.000 1.087 86 I HN 0.054 nan 8.210 nan 0.000 0.424 87 N N 0.771 119.273 118.700 -0.331 0.000 2.069 87 N HA -0.205 4.536 4.740 0.002 0.000 0.191 87 N C 1.783 176.849 175.510 -0.739 0.000 1.031 87 N CA 1.735 54.393 53.050 -0.652 0.000 0.852 87 N CB -0.622 37.561 38.487 -0.506 0.000 1.018 87 N HN 0.539 nan 8.380 nan 0.000 0.423 88 H N 0.359 119.338 119.070 -0.152 0.000 2.428 88 H HA 0.108 4.665 4.556 0.001 0.000 0.296 88 H C 1.871 177.216 175.328 0.029 0.000 1.062 88 H CA 0.805 56.862 56.048 0.016 0.000 1.350 88 H CB 0.223 30.016 29.762 0.052 0.000 1.403 88 H HN 0.140 nan 8.280 nan 0.000 0.533 89 K N 0.466 120.921 120.400 0.091 0.000 2.148 89 K HA -0.077 4.245 4.320 0.002 0.000 0.204 89 K C 1.937 178.714 176.600 0.295 0.000 1.050 89 K CA 0.879 57.251 56.287 0.142 0.000 0.942 89 K CB 0.119 32.611 32.500 -0.013 0.000 0.724 89 K HN 0.288 nan 8.250 nan 0.000 0.446 90 I N -0.101 120.535 120.570 0.110 0.000 2.716 90 I HA -0.143 4.028 4.170 0.002 0.000 0.259 90 I C 0.906 177.106 176.117 0.137 0.000 1.172 90 I CA 0.610 61.953 61.300 0.071 0.000 1.478 90 I CB 0.256 38.192 38.000 -0.108 0.000 1.104 90 I HN 0.021 nan 8.210 nan 0.000 0.439 91 F N 0.467 120.533 119.950 0.193 0.000 2.512 91 F HA -0.023 4.505 4.527 0.001 0.000 0.296 91 F C 1.930 177.827 175.800 0.162 0.000 1.110 91 F CA 0.434 58.530 58.000 0.159 0.000 1.446 91 F CB -0.774 38.320 39.000 0.156 0.000 1.092 91 F HN 0.077 nan 8.300 nan 0.000 0.554 92 D N -0.208 120.410 120.400 0.364 0.000 2.347 92 D HA 0.039 4.680 4.640 0.002 0.000 0.215 92 D C 1.875 178.316 176.300 0.234 0.000 0.976 92 D CA 0.805 54.982 54.000 0.296 0.000 0.884 92 D CB 0.128 41.147 40.800 0.365 0.000 0.915 92 D HN 0.272 nan 8.370 nan 0.000 0.526 93 L N -0.524 120.840 121.223 0.234 0.000 2.766 93 L HA 0.231 4.572 4.340 0.002 0.000 0.242 93 L C 1.878 178.900 176.870 0.254 0.000 1.136 93 L CA 0.054 55.039 54.840 0.242 0.000 0.933 93 L CB 0.624 42.772 42.059 0.147 0.000 1.241 93 L HN -0.222 nan 8.230 nan 0.000 0.522 94 K N -0.319 120.227 120.400 0.242 0.000 2.335 94 K HA 0.092 4.414 4.320 0.002 0.000 0.195 94 K C 2.052 178.735 176.600 0.138 0.000 1.058 94 K CA -0.033 56.378 56.287 0.207 0.000 0.988 94 K CB 0.581 33.268 32.500 0.312 0.000 0.880 94 K HN 0.044 nan 8.250 nan 0.000 0.513 95 R N 0.747 121.336 120.500 0.149 0.000 2.062 95 R HA 0.049 4.390 4.340 0.002 0.000 0.218 95 R C 0.090 176.433 176.300 0.071 0.000 1.161 95 R CA 1.083 57.240 56.100 0.095 0.000 0.994 95 R CB -0.211 30.151 30.300 0.103 0.000 0.888 95 R HN -0.134 nan 8.270 nan 0.000 0.442 96 T N 3.493 118.106 114.554 0.098 0.000 3.474 96 T HA 0.352 4.703 4.350 0.002 0.000 0.270 96 T C -0.627 174.104 174.700 0.052 0.000 1.079 96 T CA -0.041 62.107 62.100 0.080 0.000 1.110 96 T CB -0.555 68.381 68.868 0.113 0.000 1.087 96 T HN 0.243 nan 8.240 nan 0.000 0.784 97 L N 2.212 123.413 121.223 -0.037 0.000 2.216 97 L HA -0.113 4.228 4.340 0.002 0.000 0.621 97 L C -0.073 176.750 176.870 -0.079 0.000 1.001 97 L CA -0.002 54.738 54.840 -0.167 0.000 1.319 97 L CB -0.329 41.424 42.059 -0.510 0.000 2.034 97 L HN 0.390 nan 8.230 nan 0.000 0.989 98 K N 2.816 123.189 120.400 -0.046 0.000 2.284 98 K HA 0.247 4.568 4.320 0.002 0.000 0.287 98 K C 0.566 177.145 176.600 -0.036 0.000 1.081 98 K CA -0.168 56.081 56.287 -0.063 0.000 0.910 98 K CB 0.744 33.218 32.500 -0.043 0.000 1.088 98 K HN 0.358 nan 8.250 nan 0.000 0.478 99 D N 1.905 122.277 120.400 -0.047 0.000 2.328 99 D HA -0.016 4.626 4.640 0.002 0.000 0.221 99 D C -0.602 175.682 176.300 -0.028 0.000 1.072 99 D CA 0.083 54.067 54.000 -0.027 0.000 0.850 99 D CB 0.168 40.952 40.800 -0.026 0.000 0.922 99 D HN 0.443 nan 8.370 nan 0.000 0.516 100 N N 0.420 119.099 118.700 -0.036 0.000 2.483 100 N HA -0.195 4.546 4.740 0.002 0.000 0.280 100 N C -0.195 175.294 175.510 -0.035 0.000 1.315 100 N CA 0.142 53.174 53.050 -0.031 0.000 0.637 100 N CB -1.287 37.188 38.487 -0.020 0.000 0.893 100 N HN 0.314 nan 8.380 nan 0.000 0.535 101 L N -2.448 118.747 121.223 -0.046 0.000 3.385 101 L HA -0.167 4.174 4.340 0.002 0.000 0.550 101 L C -1.727 175.112 176.870 -0.052 0.000 1.326 101 L CA 0.008 54.821 54.840 -0.046 0.000 0.932 101 L CB -0.938 41.103 42.059 -0.031 0.000 1.684 101 L HN 0.409 nan 8.230 nan 0.000 0.848 102 P HA 0.408 nan 4.420 nan 0.000 0.314 102 P C -0.274 176.975 177.300 -0.084 0.000 1.306 102 P CA -0.655 62.398 63.100 -0.078 0.000 0.782 102 P CB 0.930 32.566 31.700 -0.107 0.000 1.337 103 L N 1.350 122.533 121.223 -0.066 0.000 2.363 103 L HA 0.096 4.438 4.340 0.002 0.000 0.286 103 L C 0.749 177.583 176.870 -0.061 0.000 1.106 103 L CA 0.046 54.861 54.840 -0.041 0.000 0.859 103 L CB -0.115 41.943 42.059 -0.003 0.000 1.223 103 L HN 0.213 nan 8.230 nan 0.000 0.446 104 D N 1.253 121.607 120.400 -0.077 0.000 2.219 104 D HA -0.054 4.587 4.640 0.002 0.000 0.205 104 D C 1.095 177.464 176.300 0.114 0.000 0.970 104 D CA 0.914 54.866 54.000 -0.081 0.000 0.851 104 D CB 0.175 40.930 40.800 -0.076 0.000 0.943 104 D HN 0.191 nan 8.370 nan 0.000 0.488 105 R N 0.990 121.539 120.500 0.082 0.000 2.582 105 R HA 0.046 4.387 4.340 0.002 0.000 0.271 105 R C 0.195 176.564 176.300 0.115 0.000 1.078 105 R CA 0.166 56.325 56.100 0.099 0.000 1.127 105 R CB 0.542 30.875 30.300 0.055 0.000 1.038 105 R HN 0.007 nan 8.270 nan 0.000 0.500 106 D N 0.871 121.328 120.400 0.096 0.000 2.653 106 D HA -0.292 4.349 4.640 0.002 0.000 0.184 106 D C 0.747 177.103 176.300 0.092 0.000 0.993 106 D CA 1.798 55.841 54.000 0.072 0.000 1.027 106 D CB -1.270 39.566 40.800 0.059 0.000 1.089 106 D HN 0.634 nan 8.370 nan 0.000 0.447 107 F N 0.837 120.769 119.950 -0.030 0.000 2.569 107 F HA 0.263 4.791 4.527 0.002 0.000 0.295 107 F C 2.027 177.786 175.800 -0.069 0.000 1.115 107 F CA 0.355 58.321 58.000 -0.056 0.000 1.450 107 F CB -0.114 38.856 39.000 -0.048 0.000 1.107 107 F HN -0.024 nan 8.300 nan 0.000 0.563 108 I N 0.924 121.431 120.570 -0.105 0.000 2.546 108 I HA -0.194 3.978 4.170 0.002 0.000 0.255 108 I C 1.337 177.338 176.117 -0.193 0.000 1.163 108 I CA 1.007 62.185 61.300 -0.202 0.000 1.457 108 I CB -0.471 37.535 38.000 0.011 0.000 1.092 108 I HN 0.087 nan 8.210 nan 0.000 0.434 109 D N 0.493 120.822 120.400 -0.119 0.000 2.323 109 D HA -0.089 4.553 4.640 0.002 0.000 0.209 109 D C 1.765 177.998 176.300 -0.113 0.000 0.973 109 D CA 0.667 54.618 54.000 -0.080 0.000 0.874 109 D CB -0.043 40.740 40.800 -0.028 0.000 0.930 109 D HN 0.093 nan 8.370 nan 0.000 0.521 110 R N 0.563 120.936 120.500 -0.211 0.000 2.552 110 R HA 0.189 4.530 4.340 0.002 0.000 0.314 110 R C 0.981 176.947 176.300 -0.557 0.000 1.041 110 R CA 0.045 55.997 56.100 -0.247 0.000 1.076 110 R CB -0.119 30.068 30.300 -0.188 0.000 1.290 110 R HN 0.088 nan 8.270 nan 0.000 0.563 111 L N -1.351 119.578 121.223 -0.490 0.000 2.806 111 L HA 0.308 4.649 4.340 0.002 0.000 0.242 111 L C 0.527 177.302 176.870 -0.158 0.000 1.068 111 L CA 0.630 55.173 54.840 -0.495 0.000 0.923 111 L CB 0.197 41.872 42.059 -0.641 0.000 1.364 111 L HN 0.072 nan 8.230 nan 0.000 0.511 112 K N 0.055 120.386 120.400 -0.116 0.000 2.432 112 K HA -0.040 4.282 4.320 0.002 0.000 0.196 112 K C 1.484 178.090 176.600 0.010 0.000 1.038 112 K CA 0.431 56.706 56.287 -0.019 0.000 0.986 112 K CB 0.496 32.981 32.500 -0.024 0.000 0.782 112 K HN 0.049 nan 8.250 nan 0.000 0.485 113 R N -0.981 119.523 120.500 0.006 0.000 2.282 113 R HA 0.155 4.496 4.340 0.002 0.000 0.195 113 R C 1.141 177.469 176.300 0.046 0.000 0.909 113 R CA 0.521 56.642 56.100 0.034 0.000 1.039 113 R CB 0.042 30.366 30.300 0.041 0.000 1.015 113 R HN 0.229 nan 8.270 nan 0.000 0.513 114 Y N -1.458 118.679 120.300 -0.273 0.000 2.176 114 Y HA 0.069 4.621 4.550 0.004 0.000 0.291 114 Y C -0.074 175.425 175.900 -0.667 0.000 1.122 114 Y CA 0.340 58.115 58.100 -0.541 0.000 1.128 114 Y CB 0.363 38.373 38.460 -0.751 0.000 1.005 114 Y HN -0.181 nan 8.280 nan 0.000 0.509 115 F N 0.556 120.585 119.950 0.132 0.000 2.434 115 F HA 0.317 4.844 4.527 0.001 0.000 0.355 115 F C 0.863 176.683 175.800 0.034 0.000 1.115 115 F CA -1.552 56.482 58.000 0.058 0.000 1.010 115 F CB 1.150 40.177 39.000 0.045 0.000 1.234 115 F HN -0.205 nan 8.300 nan 0.000 0.439 116 K N 1.146 121.650 120.400 0.173 0.000 2.211 116 K HA -0.131 4.190 4.320 0.002 0.000 0.203 116 K C -0.262 176.400 176.600 0.103 0.000 1.050 116 K CA 1.065 57.415 56.287 0.105 0.000 0.945 116 K CB 0.041 32.583 32.500 0.071 0.000 0.732 116 K HN 0.604 nan 8.250 nan 0.000 0.451 117 D N 0.403 120.876 120.400 0.122 0.000 2.308 117 D HA 0.085 4.726 4.640 0.002 0.000 0.251 117 D C -1.922 174.421 176.300 0.071 0.000 1.127 117 D CA -2.101 51.950 54.000 0.085 0.000 0.876 117 D CB 1.744 42.587 40.800 0.071 0.000 1.176 117 D HN -0.056 nan 8.370 nan 0.000 0.446 118 P HA -0.099 nan 4.420 nan 0.000 0.219 118 P C 0.854 178.168 177.300 0.024 0.000 1.146 118 P CA 0.819 63.943 63.100 0.039 0.000 0.808 118 P CB 0.322 32.043 31.700 0.035 0.000 0.779 119 S N -0.901 114.812 115.700 0.020 0.000 2.395 119 S HA -0.096 4.375 4.470 0.002 0.000 0.225 119 S C 1.515 176.089 174.600 -0.043 0.000 1.027 119 S CA 1.126 59.328 58.200 0.003 0.000 0.965 119 S CB -0.755 62.457 63.200 0.020 0.000 0.812 119 S HN 0.216 nan 8.310 nan 0.000 0.482 120 D N 1.497 121.858 120.400 -0.065 0.000 2.123 120 D HA -0.045 4.597 4.640 0.002 0.000 0.200 120 D C 2.104 178.259 176.300 -0.242 0.000 0.976 120 D CA 0.865 54.737 54.000 -0.214 0.000 0.831 120 D CB -0.255 40.413 40.800 -0.219 0.000 0.974 120 D HN 0.454 nan 8.370 nan 0.000 0.469 121 Q N 0.354 120.131 119.800 -0.039 0.000 2.084 121 Q HA -0.080 4.261 4.340 0.002 0.000 0.202 121 Q C 2.360 178.361 176.000 0.002 0.000 0.978 121 Q CA 0.863 56.692 55.803 0.043 0.000 0.844 121 Q CB 0.020 28.806 28.738 0.080 0.000 0.898 121 Q HN 0.110 nan 8.270 nan 0.000 0.426 122 V N 0.831 120.740 119.914 -0.009 0.000 2.626 122 V HA -0.188 3.934 4.120 0.002 0.000 0.252 122 V C 1.967 178.049 176.094 -0.020 0.000 1.067 122 V CA 1.274 63.573 62.300 -0.001 0.000 1.081 122 V CB -0.293 31.534 31.823 0.006 0.000 0.686 122 V HN 0.336 nan 8.190 nan 0.000 0.468 123 L N -0.391 120.794 121.223 -0.062 0.000 2.270 123 L HA 0.022 4.363 4.340 0.002 0.000 0.210 123 L C 2.625 179.445 176.870 -0.084 0.000 1.104 123 L CA 1.030 55.824 54.840 -0.075 0.000 0.804 123 L CB -0.559 41.434 42.059 -0.111 0.000 0.937 123 L HN 0.337 nan 8.230 nan 0.000 0.450 124 A N 0.422 123.175 122.820 -0.112 0.000 1.873 124 A HA -0.143 4.179 4.320 0.002 0.000 0.215 124 A C 2.155 179.757 177.584 0.030 0.000 1.186 124 A CA 1.235 53.237 52.037 -0.059 0.000 0.616 124 A CB -0.674 18.317 19.000 -0.015 0.000 0.823 124 A HN 0.343 nan 8.150 nan 0.000 0.442 125 L N -1.091 120.161 121.223 0.047 0.000 2.265 125 L HA -0.146 4.195 4.340 0.002 0.000 0.215 125 L C 2.710 179.610 176.870 0.051 0.000 1.117 125 L CA 1.034 55.918 54.840 0.074 0.000 0.782 125 L CB -0.453 41.652 42.059 0.076 0.000 0.914 125 L HN 0.347 nan 8.230 nan 0.000 0.441 126 R N -0.429 120.087 120.500 0.026 0.000 2.153 126 R HA -0.075 4.266 4.340 0.002 0.000 0.218 126 R C 1.942 178.256 176.300 0.023 0.000 1.072 126 R CA 0.549 56.661 56.100 0.020 0.000 0.990 126 R CB 0.071 30.375 30.300 0.005 0.000 0.889 126 R HN 0.277 nan 8.270 nan 0.000 0.452 127 E N 0.312 120.527 120.200 0.025 0.000 2.299 127 E HA -0.056 4.296 4.350 0.002 0.000 0.193 127 E C 1.709 178.346 176.600 0.062 0.000 0.998 127 E CA 0.540 56.961 56.400 0.035 0.000 0.851 127 E CB 0.221 29.935 29.700 0.022 0.000 0.795 127 E HN 0.125 nan 8.360 nan 0.000 0.492 128 L N 0.128 121.394 121.223 0.071 0.000 2.156 128 L HA -0.044 4.297 4.340 0.002 0.000 0.208 128 L C 2.173 179.078 176.870 0.058 0.000 1.095 128 L CA 0.999 55.888 54.840 0.082 0.000 0.770 128 L CB -0.425 41.693 42.059 0.098 0.000 0.914 128 L HN 0.083 nan 8.230 nan 0.000 0.439 129 L N -0.690 120.561 121.223 0.047 0.000 2.552 129 L HA -0.068 4.273 4.340 0.002 0.000 0.227 129 L C 1.426 178.315 176.870 0.031 0.000 1.146 129 L CA 0.167 55.028 54.840 0.034 0.000 0.858 129 L CB -0.388 41.688 42.059 0.029 0.000 0.969 129 L HN 0.288 nan 8.230 nan 0.000 0.451 130 N N -0.638 118.084 118.700 0.037 0.000 2.422 130 N HA -0.009 4.732 4.740 0.002 0.000 0.181 130 N C 0.131 175.663 175.510 0.036 0.000 1.080 130 N CA 0.501 53.571 53.050 0.034 0.000 0.893 130 N CB 0.274 38.783 38.487 0.036 0.000 0.973 130 N HN 0.283 nan 8.380 nan 0.000 0.456 131 E N 0.469 120.695 120.200 0.042 0.000 2.204 131 E HA 0.370 4.721 4.350 0.002 0.000 0.276 131 E C -0.206 176.411 176.600 0.027 0.000 0.974 131 E CA -0.233 56.190 56.400 0.039 0.000 0.815 131 E CB 2.193 31.925 29.700 0.054 0.000 1.119 131 E HN -0.018 nan 8.360 nan 0.000 0.393 132 K N 0.922 121.333 120.400 0.020 0.000 2.433 132 K HA 0.346 4.667 4.320 0.002 0.000 0.252 132 K C -1.107 175.498 176.600 0.009 0.000 1.015 132 K CA -0.802 55.493 56.287 0.012 0.000 0.860 132 K CB 1.369 33.875 32.500 0.010 0.000 1.359 132 K HN 0.267 nan 8.250 nan 0.000 0.452 133 D N 1.804 122.206 120.400 0.004 0.000 2.736 133 D HA 0.196 4.837 4.640 0.002 0.000 0.293 133 D C -0.498 175.802 176.300 -0.000 0.000 1.241 133 D CA -0.081 53.920 54.000 0.003 0.000 0.965 133 D CB 0.083 40.883 40.800 0.001 0.000 0.992 133 D HN 0.112 nan 8.370 nan 0.000 0.510 134 L N 2.132 123.356 121.223 0.001 0.000 2.450 134 L HA 0.072 4.413 4.340 0.002 0.000 0.256 134 L C 0.034 176.898 176.870 -0.010 0.000 1.374 134 L CA -0.206 54.631 54.840 -0.005 0.000 1.210 134 L CB -1.472 40.584 42.059 -0.005 0.000 1.394 134 L HN 0.404 nan 8.230 nan 0.000 0.438 135 T N -0.528 114.020 114.554 -0.009 0.000 1.586 135 T HA -0.230 4.122 4.350 0.002 0.000 0.639 135 T C 0.395 175.090 174.700 -0.009 0.000 0.947 135 T CA 0.112 62.206 62.100 -0.010 0.000 3.397 135 T CB -0.853 68.006 68.868 -0.015 0.000 1.950 135 T HN 0.641 nan 8.240 nan 0.000 0.385 136 A N 2.678 125.495 122.820 -0.005 0.000 2.981 136 A HA 0.496 4.817 4.320 0.002 0.000 0.280 136 A C 1.318 178.900 177.584 -0.003 0.000 1.797 136 A CA 0.570 52.606 52.037 -0.002 0.000 1.456 136 A CB -0.524 18.477 19.000 0.000 0.000 1.057 136 A HN 1.114 nan 8.150 nan 0.000 0.602 137 E N 0.283 120.479 120.200 -0.006 0.000 2.145 137 E HA -0.092 4.259 4.350 0.002 0.000 0.199 137 E C 0.549 177.144 176.600 -0.009 0.000 1.006 137 E CA 0.083 56.479 56.400 -0.006 0.000 1.418 137 E CB -0.268 29.427 29.700 -0.008 0.000 3.464 137 E HN 0.571 nan 8.360 nan 0.000 1.000 138 Q N 0.659 120.450 119.800 -0.015 0.000 2.408 138 Q HA 0.133 4.474 4.340 0.002 0.000 0.205 138 Q C 1.996 177.987 176.000 -0.015 0.000 0.919 138 Q CA 0.640 56.429 55.803 -0.023 0.000 0.932 138 Q CB 0.676 29.390 28.738 -0.040 0.000 1.058 138 Q HN 0.164 nan 8.270 nan 0.000 0.517 139 V N 2.010 121.920 119.914 -0.006 0.000 2.626 139 V HA -0.180 3.941 4.120 0.002 0.000 0.252 139 V C 2.364 178.462 176.094 0.007 0.000 1.067 139 V CA 1.725 64.026 62.300 0.003 0.000 1.081 139 V CB -0.300 31.526 31.823 0.005 0.000 0.686 139 V HN 0.351 nan 8.190 nan 0.000 0.468 140 E N -0.133 120.069 120.200 0.004 0.000 2.158 140 E HA -0.120 4.231 4.350 0.002 0.000 0.191 140 E C 2.098 178.704 176.600 0.009 0.000 0.982 140 E CA 0.733 57.137 56.400 0.007 0.000 0.823 140 E CB 0.067 29.770 29.700 0.004 0.000 0.766 140 E HN 0.371 nan 8.360 nan 0.000 0.468 141 L N 0.812 122.037 121.223 0.005 0.000 2.179 141 L HA -0.086 4.256 4.340 0.002 0.000 0.208 141 L C 2.500 179.383 176.870 0.021 0.000 1.096 141 L CA 0.688 55.533 54.840 0.008 0.000 0.779 141 L CB -1.047 41.009 42.059 -0.006 0.000 0.922 141 L HN 0.214 nan 8.230 nan 0.000 0.443 142 L N 0.082 121.317 121.223 0.020 0.000 2.093 142 L HA -0.171 4.171 4.340 0.002 0.000 0.208 142 L C 2.553 179.450 176.870 0.044 0.000 1.085 142 L CA 2.077 56.941 54.840 0.040 0.000 0.755 142 L CB -0.605 41.474 42.059 0.034 0.000 0.904 142 L HN 0.420 nan 8.230 nan 0.000 0.435 143 T N -4.386 110.187 114.554 0.031 0.000 3.113 143 T HA -0.078 4.273 4.350 0.002 0.000 0.256 143 T C 1.798 176.515 174.700 0.028 0.000 1.131 143 T CA 0.740 62.858 62.100 0.029 0.000 1.074 143 T CB -0.088 68.793 68.868 0.022 0.000 0.944 143 T HN 0.048 nan 8.240 nan 0.000 0.516 144 K N 1.071 121.489 120.400 0.030 0.000 2.211 144 K HA 0.339 4.660 4.320 0.002 0.000 0.201 144 K C 1.635 178.257 176.600 0.036 0.000 1.052 144 K CA 0.543 56.847 56.287 0.029 0.000 0.973 144 K CB -0.572 31.943 32.500 0.025 0.000 0.766 144 K HN 0.405 nan 8.250 nan 0.000 0.466 145 I N 0.353 120.953 120.570 0.048 0.000 2.876 145 I HA 0.014 4.185 4.170 0.002 0.000 0.264 145 I C 1.803 177.949 176.117 0.049 0.000 1.204 145 I CA 0.488 61.822 61.300 0.058 0.000 1.485 145 I CB 0.025 38.080 38.000 0.091 0.000 1.103 145 I HN 0.071 nan 8.210 nan 0.000 0.446 146 I N 0.845 121.442 120.570 0.045 0.000 2.394 146 I HA -0.240 3.931 4.170 0.002 0.000 0.251 146 I C 1.584 177.719 176.117 0.029 0.000 1.136 146 I CA 1.023 62.345 61.300 0.037 0.000 1.425 146 I CB -0.217 37.803 38.000 0.034 0.000 1.079 146 I HN 0.309 nan 8.210 nan 0.000 0.425 147 N N 0.337 119.054 118.700 0.028 0.000 2.446 147 N HA -0.076 4.665 4.740 0.002 0.000 0.179 147 N C 1.455 176.978 175.510 0.022 0.000 1.054 147 N CA 0.639 53.702 53.050 0.023 0.000 0.905 147 N CB -0.027 38.472 38.487 0.020 0.000 0.973 147 N HN 0.423 nan 8.380 nan 0.000 0.448 148 E N 0.333 120.549 120.200 0.026 0.000 2.158 148 E HA 0.076 4.427 4.350 0.002 0.000 0.191 148 E C 1.548 178.162 176.600 0.024 0.000 0.982 148 E CA 0.462 56.878 56.400 0.025 0.000 0.823 148 E CB 0.211 29.929 29.700 0.030 0.000 0.766 148 E HN 0.365 nan 8.360 nan 0.000 0.468 149 I N 0.485 121.070 120.570 0.026 0.000 2.339 149 I HA -0.153 4.018 4.170 0.002 0.000 0.245 149 I C 2.330 178.459 176.117 0.021 0.000 1.096 149 I CA 0.609 61.924 61.300 0.024 0.000 1.408 149 I CB -0.118 37.898 38.000 0.027 0.000 1.092 149 I HN 0.015 nan 8.210 nan 0.000 0.423 150 I N 1.035 121.617 120.570 0.021 0.000 2.208 150 I HA -0.207 3.964 4.170 0.002 0.000 0.245 150 I C 1.509 177.634 176.117 0.014 0.000 1.097 150 I CA 0.637 61.947 61.300 0.018 0.000 1.363 150 I CB -0.257 37.754 38.000 0.018 0.000 1.051 150 I HN 0.283 nan 8.210 nan 0.000 0.413 151 S N 0.859 116.567 115.700 0.015 0.000 2.552 151 S HA 0.224 4.696 4.470 0.002 0.000 0.289 151 S C 1.169 175.776 174.600 0.010 0.000 1.304 151 S CA -0.050 58.157 58.200 0.012 0.000 1.063 151 S CB 0.932 64.140 63.200 0.013 0.000 0.848 151 S HN 0.730 nan 8.310 nan 0.000 0.499 152 G N 2.228 111.032 108.800 0.007 0.000 2.320 152 G HA2 -0.294 3.667 3.960 0.002 0.000 0.242 152 G HA3 -0.294 3.667 3.960 0.002 0.000 0.242 152 G C 0.383 175.285 174.900 0.004 0.000 1.033 152 G CA 0.494 45.597 45.100 0.005 0.000 0.620 152 G HN 2.173 nan 8.290 nan 0.000 0.517 153 S N -0.206 115.498 115.700 0.006 0.000 2.399 153 S HA 0.584 5.055 4.470 0.002 0.000 0.198 153 S C 0.410 175.013 174.600 0.005 0.000 1.294 153 S CA 0.467 58.669 58.200 0.004 0.000 1.237 153 S CB 1.263 64.469 63.200 0.010 0.000 1.286 153 S HN 0.270 nan 8.310 nan 0.000 0.404 154 E N 2.022 122.223 120.200 0.000 0.000 2.150 154 E HA -0.015 4.336 4.350 0.002 0.000 0.193 154 E C 1.763 178.360 176.600 -0.004 0.000 0.985 154 E CA 0.861 57.262 56.400 0.001 0.000 0.814 154 E CB -0.025 29.674 29.700 -0.002 0.000 0.752 154 E HN 0.646 nan 8.360 nan 0.000 0.466 155 K N -0.040 120.349 120.400 -0.019 0.000 2.103 155 K HA -0.021 4.300 4.320 0.002 0.000 0.204 155 K C 2.264 178.855 176.600 -0.014 0.000 1.052 155 K CA 1.166 57.432 56.287 -0.036 0.000 0.945 155 K CB -0.102 32.358 32.500 -0.067 0.000 0.722 155 K HN 0.027 nan 8.250 nan 0.000 0.443 156 S N -0.378 115.321 115.700 -0.002 0.000 2.387 156 S HA -0.074 4.398 4.470 0.002 0.000 0.226 156 S C 1.803 176.426 174.600 0.038 0.000 1.026 156 S CA 1.142 59.353 58.200 0.017 0.000 0.972 156 S CB -0.115 63.096 63.200 0.018 0.000 0.814 156 S HN 0.171 nan 8.310 nan 0.000 0.477 157 V N 2.189 122.122 119.914 0.032 0.000 2.307 157 V HA -0.106 4.015 4.120 0.002 0.000 0.245 157 V C 2.090 178.213 176.094 0.048 0.000 1.045 157 V CA 2.128 64.450 62.300 0.036 0.000 1.024 157 V CB -1.079 30.759 31.823 0.026 0.000 0.651 157 V HN 0.480 nan 8.190 nan 0.000 0.449 158 N N 0.531 119.259 118.700 0.047 0.000 2.244 158 N HA -0.047 4.694 4.740 0.002 0.000 0.183 158 N C 1.729 177.305 175.510 0.110 0.000 1.016 158 N CA 1.239 54.328 53.050 0.065 0.000 0.866 158 N CB -0.345 38.174 38.487 0.053 0.000 0.980 158 N HN 0.477 nan 8.380 nan 0.000 0.430 159 A N -0.033 122.862 122.820 0.125 0.000 2.014 159 A HA 0.141 4.462 4.320 0.002 0.000 0.218 159 A C 2.200 179.938 177.584 0.257 0.000 1.163 159 A CA 1.398 53.577 52.037 0.236 0.000 0.652 159 A CB -0.701 18.385 19.000 0.143 0.000 0.808 159 A HN 0.356 nan 8.150 nan 0.000 0.449 160 G N -0.725 108.170 108.800 0.158 0.000 2.683 160 G HA2 0.110 4.071 3.960 0.002 0.000 0.213 160 G HA3 0.110 4.071 3.960 0.002 0.000 0.213 160 G C 1.374 176.327 174.900 0.088 0.000 1.142 160 G CA 0.675 45.855 45.100 0.133 0.000 0.793 160 G HN 0.439 nan 8.290 nan 0.000 0.534 161 I N 0.594 121.208 120.570 0.072 0.000 2.429 161 I HA -0.012 4.160 4.170 0.002 0.000 0.247 161 I C 2.252 178.392 176.117 0.039 0.000 1.099 161 I CA 0.374 61.699 61.300 0.041 0.000 1.422 161 I CB -0.035 37.983 38.000 0.030 0.000 1.112 161 I HN -0.019 nan 8.210 nan 0.000 0.430 162 N N 0.925 119.659 118.700 0.057 0.000 2.120 162 N HA -0.141 4.600 4.740 0.002 0.000 0.188 162 N C 1.492 176.990 175.510 -0.020 0.000 1.024 162 N CA 1.634 54.704 53.050 0.034 0.000 0.852 162 N CB -0.323 38.211 38.487 0.077 0.000 1.003 162 N HN 0.275 nan 8.380 nan 0.000 0.424 163 S N -1.079 114.601 115.700 -0.032 0.000 2.582 163 S HA 0.533 5.004 4.470 0.002 0.000 0.249 163 S C 0.996 175.619 174.600 0.039 0.000 1.072 163 S CA -0.208 57.922 58.200 -0.117 0.000 1.115 163 S CB 0.248 63.230 63.200 -0.362 0.000 0.790 163 S HN 0.287 nan 8.310 nan 0.000 0.459 164 A N 0.985 123.829 122.820 0.039 0.000 2.147 164 A HA 0.372 4.694 4.320 0.002 0.000 0.211 164 A C 1.721 179.330 177.584 0.041 0.000 1.160 164 A CA 0.129 52.195 52.037 0.049 0.000 0.781 164 A CB -0.216 18.798 19.000 0.024 0.000 0.842 164 A HN 0.586 nan 8.150 nan 0.000 0.475 165 I N -0.368 120.224 120.570 0.035 0.000 2.867 165 I HA -0.051 4.120 4.170 0.002 0.000 0.265 165 I C 2.008 178.168 176.117 0.072 0.000 1.162 165 I CA 0.834 62.151 61.300 0.029 0.000 1.471 165 I CB -0.943 37.061 38.000 0.006 0.000 1.123 165 I HN 0.303 nan 8.210 nan 0.000 0.440 166 Q N 0.797 120.680 119.800 0.138 0.000 2.187 166 Q HA 0.093 4.434 4.340 0.002 0.000 0.199 166 Q C 2.298 178.572 176.000 0.457 0.000 0.957 166 Q CA 1.304 57.308 55.803 0.334 0.000 0.857 166 Q CB -0.246 28.656 28.738 0.274 0.000 0.929 166 Q HN 0.445 nan 8.270 nan 0.000 0.453 167 A N 0.948 123.954 122.820 0.310 0.000 2.119 167 A HA -0.111 4.211 4.320 0.002 0.000 0.217 167 A C 1.935 179.505 177.584 -0.023 0.000 1.153 167 A CA 1.023 53.085 52.037 0.043 0.000 0.692 167 A CB -0.052 18.977 19.000 0.048 0.000 0.799 167 A HN 0.180 nan 8.150 nan 0.000 0.458 168 K N -1.240 119.175 120.400 0.025 0.000 2.202 168 K HA 0.186 4.507 4.320 0.002 0.000 0.201 168 K C 1.544 178.121 176.600 -0.037 0.000 1.051 168 K CA 0.348 56.624 56.287 -0.018 0.000 0.977 168 K CB -0.133 32.358 32.500 -0.015 0.000 0.792 168 K HN 0.284 nan 8.250 nan 0.000 0.469 169 L N 0.039 121.247 121.223 -0.024 0.000 2.056 169 L HA -0.093 4.248 4.340 0.002 0.000 0.207 169 L C 1.894 178.628 176.870 -0.227 0.000 1.078 169 L CA 1.789 56.549 54.840 -0.135 0.000 0.749 169 L CB -0.284 41.666 42.059 -0.181 0.000 0.901 169 L HN 0.064 nan 8.230 nan 0.000 0.433 170 F N -1.205 118.677 119.950 -0.113 0.000 2.270 170 F HA 0.040 4.568 4.527 0.002 0.000 0.295 170 F C 2.385 178.028 175.800 -0.262 0.000 1.087 170 F CA 0.959 58.847 58.000 -0.186 0.000 1.365 170 F CB -0.949 37.912 39.000 -0.231 0.000 1.056 170 F HN 0.076 nan 8.300 nan 0.000 0.506 171 G N -0.150 108.591 108.800 -0.098 0.000 2.479 171 G HA2 -0.302 3.659 3.960 0.002 0.000 0.220 171 G HA3 -0.302 3.659 3.960 0.002 0.000 0.220 171 G C 1.526 176.358 174.900 -0.112 0.000 1.115 171 G CA 1.200 46.210 45.100 -0.151 0.000 0.757 171 G HN 0.415 nan 8.290 nan 0.000 0.560 172 N N 0.176 118.817 118.700 -0.098 0.000 2.414 172 N HA 0.024 4.766 4.740 0.002 0.000 0.177 172 N C 1.837 177.294 175.510 -0.088 0.000 1.062 172 N CA 0.597 53.597 53.050 -0.082 0.000 0.890 172 N CB -0.189 38.253 38.487 -0.075 0.000 1.070 172 N HN 0.324 nan 8.380 nan 0.000 0.454 173 K N 0.775 121.104 120.400 -0.119 0.000 2.025 173 K HA 0.011 4.332 4.320 0.002 0.000 0.207 173 K C 1.704 178.264 176.600 -0.066 0.000 1.049 173 K CA 1.327 57.545 56.287 -0.116 0.000 0.933 173 K CB 0.034 32.413 32.500 -0.201 0.000 0.714 173 K HN 0.222 nan 8.250 nan 0.000 0.438 174 M N 0.799 120.336 119.600 -0.105 0.000 2.428 174 M HA 0.159 4.641 4.480 0.002 0.000 0.239 174 M C -0.600 175.635 176.300 -0.108 0.000 1.121 174 M CA -0.061 55.148 55.300 -0.151 0.000 1.019 174 M CB 0.654 32.930 32.600 -0.540 0.000 1.485 174 M HN -0.129 nan 8.290 nan 0.000 0.484 175 K N 1.706 122.061 120.400 -0.075 0.000 4.361 175 K HA -0.124 4.197 4.320 0.002 0.000 0.294 175 K C -1.320 175.251 176.600 -0.049 0.000 0.970 175 K CA 0.434 56.700 56.287 -0.035 0.000 0.913 175 K CB -1.624 30.888 32.500 0.020 0.000 1.583 175 K HN 0.300 nan 8.250 nan 0.000 0.438 176 L N 0.286 121.454 121.223 -0.091 0.000 2.466 176 L HA 0.309 4.651 4.340 0.002 0.000 0.258 176 L C -0.328 176.499 176.870 -0.072 0.000 0.973 176 L CA -0.586 54.204 54.840 -0.083 0.000 0.826 176 L CB 1.951 43.902 42.059 -0.180 0.000 1.372 176 L HN 0.290 nan 8.230 nan 0.000 0.409 177 E N 4.290 124.471 120.200 -0.031 0.000 2.265 177 E HA 0.220 4.572 4.350 0.002 0.000 0.272 177 E C -1.936 174.633 176.600 -0.051 0.000 1.067 177 E CA -1.246 55.139 56.400 -0.025 0.000 0.900 177 E CB 1.080 30.783 29.700 0.004 0.000 1.017 177 E HN 0.297 nan 8.360 nan 0.000 0.431 178 P HA -0.240 nan 4.420 nan 0.000 0.216 178 P C 0.513 177.782 177.300 -0.051 0.000 1.150 178 P CA 1.505 64.556 63.100 -0.082 0.000 0.843 178 P CB 0.103 31.773 31.700 -0.050 0.000 0.787 179 Q N -1.835 117.959 119.800 -0.010 0.000 2.488 179 Q HA -0.028 4.314 4.340 0.002 0.000 0.211 179 Q C 1.487 177.511 176.000 0.041 0.000 0.967 179 Q CA 1.036 56.852 55.803 0.023 0.000 0.926 179 Q CB -1.042 27.716 28.738 0.034 0.000 0.992 179 Q HN 0.146 nan 8.270 nan 0.000 0.506 180 L N -0.294 120.947 121.223 0.030 0.000 2.249 180 L HA 0.150 4.491 4.340 0.002 0.000 0.207 180 L C 1.811 178.741 176.870 0.100 0.000 1.090 180 L CA 1.170 56.069 54.840 0.098 0.000 0.802 180 L CB -0.444 41.694 42.059 0.132 0.000 0.947 180 L HN 0.317 nan 8.230 nan 0.000 0.453 181 L N -1.036 120.121 121.223 -0.111 0.000 2.127 181 L HA -0.064 4.277 4.340 0.002 0.000 0.203 181 L C 2.619 179.464 176.870 -0.041 0.000 1.080 181 L CA 0.685 55.279 54.840 -0.410 0.000 0.768 181 L CB -0.436 41.068 42.059 -0.925 0.000 0.924 181 L HN 0.238 nan 8.230 nan 0.000 0.444 182 R N 1.138 121.685 120.500 0.078 0.000 2.120 182 R HA -0.142 4.199 4.340 0.002 0.000 0.234 182 R C 2.084 178.535 176.300 0.252 0.000 1.123 182 R CA 1.417 57.663 56.100 0.243 0.000 0.975 182 R CB -0.179 30.212 30.300 0.151 0.000 0.866 182 R HN 0.287 nan 8.270 nan 0.000 0.446 183 A N 0.498 123.429 122.820 0.185 0.000 2.067 183 A HA -0.102 4.219 4.320 0.002 0.000 0.217 183 A C 2.427 180.155 177.584 0.240 0.000 1.156 183 A CA 0.995 53.142 52.037 0.183 0.000 0.683 183 A CB -0.785 18.302 19.000 0.145 0.000 0.808 183 A HN 0.683 nan 8.150 nan 0.000 0.455 184 C N -1.831 117.642 119.300 0.289 0.000 2.500 184 C HA -0.034 4.427 4.460 0.002 0.000 0.279 184 C C 2.402 177.622 174.990 0.382 0.000 1.288 184 C CA 1.319 60.547 59.018 0.349 0.000 1.710 184 C CB -1.283 26.584 27.740 0.211 0.000 2.052 184 C HN 0.680 nan 8.230 nan 0.000 0.488 185 Y N 2.251 122.724 120.300 0.288 0.000 2.200 185 Y HA -0.024 4.528 4.550 0.002 0.000 0.290 185 Y C 2.786 178.835 175.900 0.250 0.000 1.137 185 Y CA 2.255 60.491 58.100 0.227 0.000 1.163 185 Y CB -0.733 37.749 38.460 0.038 0.000 0.988 185 Y HN 0.382 nan 8.280 nan 0.000 0.518 186 R N -0.073 120.526 120.500 0.167 0.000 2.189 186 R HA -0.064 4.277 4.340 0.002 0.000 0.223 186 R C 2.003 178.310 176.300 0.011 0.000 1.092 186 R CA 1.406 57.528 56.100 0.036 0.000 0.989 186 R CB -0.690 29.689 30.300 0.131 0.000 0.876 186 R HN 0.488 nan 8.270 nan 0.000 0.457 187 G N -0.242 108.627 108.800 0.114 0.000 2.595 187 G HA2 -0.169 3.792 3.960 0.002 0.000 0.213 187 G HA3 -0.169 3.792 3.960 0.002 0.000 0.213 187 G C 1.042 176.031 174.900 0.149 0.000 1.141 187 G CA -0.117 45.058 45.100 0.126 0.000 0.806 187 G HN 0.359 nan 8.290 nan 0.000 0.530 188 F N 2.845 122.831 119.950 0.060 0.000 2.113 188 F HA -0.019 4.510 4.527 0.002 0.000 0.297 188 F C 2.435 178.179 175.800 -0.094 0.000 1.103 188 F CA 1.325 59.372 58.000 0.079 0.000 1.248 188 F CB -0.382 38.752 39.000 0.225 0.000 0.999 188 F HN 0.190 nan 8.300 nan 0.000 0.475 189 I N 0.206 120.499 120.570 -0.461 0.000 2.361 189 I HA -0.191 3.980 4.170 0.002 0.000 0.251 189 I C 1.405 177.285 176.117 -0.395 0.000 1.133 189 I CA 1.803 62.755 61.300 -0.580 0.000 1.413 189 I CB -0.695 36.999 38.000 -0.510 0.000 1.073 189 I HN 0.325 nan 8.210 nan 0.000 0.424 190 M N 0.737 120.190 119.600 -0.245 0.000 3.109 190 M HA 0.636 5.117 4.480 0.002 0.000 0.274 190 M C -0.089 176.148 176.300 -0.106 0.000 1.171 190 M CA -0.348 54.857 55.300 -0.159 0.000 0.856 190 M CB 0.382 32.919 32.600 -0.104 0.000 1.335 190 M HN 0.084 nan 8.290 nan 0.000 0.531 191 G N 0.617 109.334 108.800 -0.138 0.000 2.638 191 G HA2 0.398 4.359 3.960 0.002 0.000 0.302 191 G HA3 0.398 4.359 3.960 0.002 0.000 0.302 191 G C -1.364 173.481 174.900 -0.092 0.000 1.365 191 G CA -0.533 44.522 45.100 -0.075 0.000 0.987 191 G HN 0.430 nan 8.290 nan 0.000 0.495 192 N N 1.462 120.139 118.700 -0.039 0.000 3.044 192 N HA 0.308 5.049 4.740 0.002 0.000 0.254 192 N C -0.401 175.109 175.510 -0.000 0.000 1.253 192 N CA -0.110 52.931 53.050 -0.016 0.000 0.944 192 N CB 0.914 39.414 38.487 0.020 0.000 1.217 192 N HN 0.660 nan 8.380 nan 0.000 0.498 193 I N -1.574 118.988 120.570 -0.014 0.000 2.828 193 I HA 0.544 4.716 4.170 0.002 0.000 0.302 193 I C 0.605 176.719 176.117 -0.005 0.000 1.101 193 I CA -1.005 60.294 61.300 -0.001 0.000 1.031 193 I CB 1.886 39.882 38.000 -0.007 0.000 1.231 193 I HN 0.024 nan 8.210 nan 0.000 0.427 194 S N 2.080 117.786 115.700 0.010 0.000 2.569 194 S HA 0.061 4.533 4.470 0.002 0.000 0.274 194 S C 1.055 175.643 174.600 -0.020 0.000 1.353 194 S CA 0.243 58.448 58.200 0.009 0.000 1.023 194 S CB 0.651 63.866 63.200 0.024 0.000 0.876 194 S HN 0.793 nan 8.310 nan 0.000 0.540 195 T N 1.574 116.115 114.554 -0.022 0.000 2.803 195 T HA -0.118 4.233 4.350 0.002 0.000 0.269 195 T C 1.799 176.459 174.700 -0.068 0.000 1.052 195 T CA 1.986 64.060 62.100 -0.043 0.000 1.136 195 T CB -0.939 67.905 68.868 -0.041 0.000 0.864 195 T HN 0.789 nan 8.240 nan 0.000 0.467 196 T N 1.954 116.478 114.554 -0.050 0.000 2.770 196 T HA -0.070 4.282 4.350 0.002 0.000 0.263 196 T C 1.697 176.386 174.700 -0.017 0.000 1.039 196 T CA 1.019 63.096 62.100 -0.038 0.000 1.142 196 T CB -0.377 68.470 68.868 -0.036 0.000 0.868 196 T HN 0.333 nan 8.240 nan 0.000 0.435 197 D N 0.836 121.228 120.400 -0.013 0.000 2.218 197 D HA -0.076 4.565 4.640 0.002 0.000 0.204 197 D C 2.215 178.455 176.300 -0.100 0.000 0.976 197 D CA 0.879 54.872 54.000 -0.012 0.000 0.853 197 D CB -0.189 40.620 40.800 0.016 0.000 0.939 197 D HN 0.281 nan 8.370 nan 0.000 0.481 198 Q N -0.365 119.321 119.800 -0.190 0.000 2.020 198 Q HA -0.157 4.184 4.340 0.002 0.000 0.198 198 Q C 1.990 177.597 176.000 -0.655 0.000 0.974 198 Q CA 1.138 56.653 55.803 -0.480 0.000 0.829 198 Q CB -0.634 27.792 28.738 -0.520 0.000 0.894 198 Q HN 0.297 nan 8.270 nan 0.000 0.433 199 Y N 0.345 120.348 120.300 -0.495 0.000 2.114 199 Y HA -0.234 4.318 4.550 0.003 0.000 0.282 199 Y C 1.866 177.703 175.900 -0.104 0.000 1.165 199 Y CA 1.958 59.904 58.100 -0.257 0.000 1.148 199 Y CB -0.220 38.170 38.460 -0.116 0.000 0.972 199 Y HN 0.184 nan 8.280 nan 0.000 0.504 200 I N -0.047 120.533 120.570 0.016 0.000 2.361 200 I HA -0.280 3.891 4.170 0.002 0.000 0.251 200 I C 2.491 178.604 176.117 -0.007 0.000 1.133 200 I CA 1.833 63.142 61.300 0.016 0.000 1.413 200 I CB -0.416 37.607 38.000 0.039 0.000 1.073 200 I HN 0.356 nan 8.210 nan 0.000 0.424 201 E N 0.642 120.802 120.200 -0.065 0.000 2.107 201 E HA -0.218 4.134 4.350 0.002 0.000 0.191 201 E C 2.031 178.709 176.600 0.129 0.000 0.982 201 E CA 1.065 57.458 56.400 -0.011 0.000 0.809 201 E CB -0.066 29.601 29.700 -0.054 0.000 0.756 201 E HN 0.426 nan 8.360 nan 0.000 0.459 202 W N 1.007 122.333 121.300 0.043 0.000 2.467 202 W HA -0.005 4.657 4.660 0.003 0.000 0.275 202 W C 2.134 178.698 176.519 0.075 0.000 1.239 202 W CA 0.165 57.602 57.345 0.153 0.000 1.266 202 W CB -0.863 28.665 29.460 0.113 0.000 1.112 202 W HN 0.204 nan 8.180 nan 0.000 0.576 203 L N 0.007 121.316 121.223 0.144 0.000 2.056 203 L HA -0.062 4.279 4.340 0.002 0.000 0.207 203 L C 2.422 179.345 176.870 0.087 0.000 1.078 203 L CA 1.866 56.740 54.840 0.056 0.000 0.749 203 L CB -0.892 41.166 42.059 -0.002 0.000 0.901 203 L HN -0.006 nan 8.230 nan 0.000 0.433 204 G N -1.124 107.711 108.800 0.057 0.000 2.408 204 G HA2 -0.207 3.754 3.960 0.002 0.000 0.215 204 G HA3 -0.207 3.754 3.960 0.002 0.000 0.215 204 G C 1.262 176.127 174.900 -0.057 0.000 1.156 204 G CA 0.344 45.455 45.100 0.018 0.000 0.793 204 G HN 0.314 nan 8.290 nan 0.000 0.535 205 N N 0.410 119.015 118.700 -0.157 0.000 2.216 205 N HA 0.009 4.751 4.740 0.002 0.000 0.183 205 N C 1.160 176.287 175.510 -0.638 0.000 1.017 205 N CA 0.773 53.527 53.050 -0.494 0.000 0.861 205 N CB -0.243 37.733 38.487 -0.853 0.000 0.986 205 N HN 0.372 nan 8.380 nan 0.000 0.428 206 F N -0.437 119.563 119.950 0.083 0.000 2.682 206 F HA 0.455 4.982 4.527 0.001 0.000 0.308 206 F C 1.332 177.213 175.800 0.135 0.000 1.093 206 F CA -0.040 58.020 58.000 0.101 0.000 1.244 206 F CB 0.054 39.085 39.000 0.052 0.000 1.052 206 F HN -0.039 nan 8.300 nan 0.000 0.573 207 G N 0.436 109.342 108.800 0.177 0.000 2.746 207 G HA2 -0.301 3.661 3.960 0.002 0.000 0.685 207 G HA3 -0.301 3.661 3.960 0.002 0.000 0.685 207 G C 0.210 175.178 174.900 0.114 0.000 1.350 207 G CA -0.347 44.826 45.100 0.122 0.000 0.837 207 G HN 0.093 nan 8.290 nan 0.000 0.564 208 F N 1.492 121.410 119.950 -0.054 0.000 2.126 208 F HA -0.124 4.404 4.527 0.001 0.000 0.299 208 F C 2.463 178.185 175.800 -0.130 0.000 1.096 208 F CA 2.670 60.623 58.000 -0.077 0.000 1.255 208 F CB -0.344 38.624 39.000 -0.052 0.000 0.997 208 F HN 0.557 nan 8.300 nan 0.000 0.479 209 N N -0.994 117.642 118.700 -0.107 0.000 2.104 209 N HA -0.185 4.556 4.740 0.002 0.000 0.190 209 N C 0.811 176.158 175.510 -0.272 0.000 1.024 209 N CA 1.634 54.529 53.050 -0.258 0.000 0.853 209 N CB -0.463 37.814 38.487 -0.350 0.000 1.008 209 N HN 0.298 nan 8.380 nan 0.000 0.424 210 H N 0.068 119.106 119.070 -0.054 0.000 2.605 210 H HA 0.230 4.787 4.556 0.001 0.000 0.308 210 H C 0.769 176.021 175.328 -0.127 0.000 1.080 210 H CA 0.044 56.050 56.048 -0.070 0.000 1.119 210 H CB -0.059 29.679 29.762 -0.039 0.000 1.479 210 H HN 0.455 nan 8.280 nan 0.000 0.537 211 R N -0.777 119.618 120.500 -0.175 0.000 2.246 211 R HA 0.033 4.375 4.340 0.002 0.000 0.199 211 R C 0.668 176.846 176.300 -0.204 0.000 0.984 211 R CA 0.522 56.452 56.100 -0.282 0.000 1.015 211 R CB 0.043 30.042 30.300 -0.502 0.000 0.930 211 R HN 0.184 nan 8.270 nan 0.000 0.475 212 H N 0.704 119.763 119.070 -0.019 0.000 2.439 212 H HA 0.166 4.723 4.556 0.002 0.000 0.299 212 H C 1.681 177.016 175.328 0.013 0.000 1.033 212 H CA 1.429 57.499 56.048 0.038 0.000 1.348 212 H CB -0.036 29.743 29.762 0.029 0.000 1.449 212 H HN 0.102 nan 8.280 nan 0.000 0.544 213 T N 1.854 116.487 114.554 0.131 0.000 2.746 213 T HA -0.118 4.233 4.350 0.002 0.000 0.267 213 T C 2.120 176.755 174.700 -0.108 0.000 1.039 213 T CA 1.085 63.227 62.100 0.070 0.000 1.142 213 T CB -0.378 68.559 68.868 0.116 0.000 0.866 213 T HN 0.080 nan 8.240 nan 0.000 0.444 214 I N 1.742 122.192 120.570 -0.201 0.000 2.530 214 I HA -0.107 4.064 4.170 0.002 0.000 0.257 214 I C 2.193 178.023 176.117 -0.479 0.000 1.179 214 I CA 0.735 61.764 61.300 -0.453 0.000 1.440 214 I CB -0.104 37.530 38.000 -0.609 0.000 1.087 214 I HN 0.198 nan 8.210 nan 0.000 0.440 215 V N -1.606 118.172 119.914 -0.227 0.000 3.406 215 V HA 0.063 4.184 4.120 0.002 0.000 0.263 215 V C 1.830 177.815 176.094 -0.182 0.000 1.172 215 V CA 1.138 63.343 62.300 -0.160 0.000 1.140 215 V CB -0.685 31.219 31.823 0.136 0.000 0.784 215 V HN 0.323 nan 8.190 nan 0.000 0.467 216 N N 0.643 119.233 118.700 -0.185 0.000 2.251 216 N HA 0.011 4.753 4.740 0.002 0.000 0.181 216 N C 1.489 176.736 175.510 -0.438 0.000 1.019 216 N CA 1.685 54.639 53.050 -0.161 0.000 0.862 216 N CB -0.532 37.971 38.487 0.028 0.000 0.992 216 N HN 0.652 nan 8.380 nan 0.000 0.429 217 F N 2.210 121.554 119.950 -1.009 0.000 2.069 217 F HA -0.162 4.367 4.527 0.003 0.000 0.298 217 F C 2.014 177.377 175.800 -0.729 0.000 1.113 217 F CA 1.137 58.258 58.000 -1.465 0.000 1.214 217 F CB -0.650 37.466 39.000 -1.473 0.000 0.978 217 F HN -0.217 nan 8.300 nan 0.000 0.474 218 V N 0.985 120.340 119.914 -0.933 0.000 2.332 218 V HA -0.335 3.786 4.120 0.002 0.000 0.248 218 V C 2.523 178.346 176.094 -0.452 0.000 1.055 218 V CA 2.392 64.246 62.300 -0.744 0.000 1.038 218 V CB -0.878 30.593 31.823 -0.586 0.000 0.651 218 V HN 0.562 nan 8.190 nan 0.000 0.450 219 E N -0.596 119.402 120.200 -0.336 0.000 2.106 219 E HA -0.236 4.115 4.350 0.002 0.000 0.192 219 E C 2.251 178.728 176.600 -0.205 0.000 0.984 219 E CA 0.988 57.281 56.400 -0.177 0.000 0.806 219 E CB -0.023 29.613 29.700 -0.107 0.000 0.750 219 E HN 0.531 nan 8.360 nan 0.000 0.458 220 Q N 0.134 119.774 119.800 -0.267 0.000 2.224 220 Q HA -0.032 4.310 4.340 0.002 0.000 0.203 220 Q C 2.209 178.039 176.000 -0.283 0.000 0.970 220 Q CA 0.993 56.689 55.803 -0.179 0.000 0.865 220 Q CB 0.081 28.821 28.738 0.003 0.000 0.922 220 Q HN 0.175 nan 8.270 nan 0.000 0.445 221 S N 0.850 116.211 115.700 -0.564 0.000 2.414 221 S HA -0.046 4.425 4.470 0.002 0.000 0.227 221 S C 1.818 176.081 174.600 -0.561 0.000 1.022 221 S CA 0.266 58.016 58.200 -0.749 0.000 0.958 221 S CB -0.027 62.275 63.200 -1.495 0.000 0.797 221 S HN 0.212 nan 8.310 nan 0.000 0.493 222 L N 2.091 123.126 121.223 -0.313 0.000 2.056 222 L HA 0.113 4.454 4.340 0.002 0.000 0.207 222 L C 1.855 178.637 176.870 -0.146 0.000 1.078 222 L CA 1.529 56.363 54.840 -0.010 0.000 0.749 222 L CB -0.536 41.603 42.059 0.132 0.000 0.901 222 L HN 0.251 nan 8.230 nan 0.000 0.433 223 I N -1.464 119.012 120.570 -0.157 0.000 2.264 223 I HA -0.298 3.873 4.170 0.002 0.000 0.248 223 I C 2.220 178.248 176.117 -0.147 0.000 1.111 223 I CA 1.155 62.364 61.300 -0.151 0.000 1.382 223 I CB -0.204 37.729 38.000 -0.111 0.000 1.060 223 I HN 0.117 nan 8.210 nan 0.000 0.418 224 V N 0.123 119.950 119.914 -0.144 0.000 2.535 224 V HA -0.221 3.900 4.120 0.002 0.000 0.246 224 V C 2.141 178.189 176.094 -0.077 0.000 1.045 224 V CA 1.746 63.981 62.300 -0.108 0.000 1.058 224 V CB -0.435 31.319 31.823 -0.116 0.000 0.689 224 V HN 0.402 nan 8.190 nan 0.000 0.461 225 D N 0.097 120.458 120.400 -0.064 0.000 2.097 225 D HA -0.179 4.462 4.640 0.002 0.000 0.195 225 D C 2.185 178.520 176.300 0.059 0.000 0.989 225 D CA 1.735 55.791 54.000 0.093 0.000 0.827 225 D CB -0.103 40.889 40.800 0.321 0.000 0.966 225 D HN 0.346 nan 8.370 nan 0.000 0.456 226 M N 0.080 119.538 119.600 -0.238 0.000 2.059 226 M HA -0.145 4.336 4.480 0.002 0.000 0.259 226 M C 0.932 177.158 176.300 -0.123 0.000 1.072 226 M CA 1.452 56.527 55.300 -0.375 0.000 1.117 226 M CB -0.290 31.972 32.600 -0.563 0.000 1.320 226 M HN -0.141 nan 8.290 nan 0.000 0.408 227 D N 0.835 121.168 120.400 -0.111 0.000 2.355 227 D HA 0.064 4.705 4.640 0.002 0.000 0.253 227 D C -0.189 176.096 176.300 -0.026 0.000 1.187 227 D CA 0.320 54.284 54.000 -0.061 0.000 0.900 227 D CB -0.186 40.575 40.800 -0.065 0.000 0.915 227 D HN 0.042 nan 8.370 nan 0.000 0.516 228 S N -0.201 115.500 115.700 0.001 0.000 2.549 228 S HA 0.127 4.598 4.470 0.002 0.000 0.297 228 S C 1.310 175.932 174.600 0.037 0.000 1.115 228 S CA -0.843 57.371 58.200 0.023 0.000 1.059 228 S CB 1.726 64.952 63.200 0.044 0.000 1.046 228 S HN 0.307 nan 8.310 nan 0.000 0.506 229 E N 1.792 122.009 120.200 0.028 0.000 2.338 229 E HA -0.054 4.297 4.350 0.002 0.000 0.197 229 E C -0.009 176.615 176.600 0.041 0.000 1.007 229 E CA 1.221 57.638 56.400 0.029 0.000 0.849 229 E CB 0.052 29.764 29.700 0.019 0.000 0.774 229 E HN 0.309 nan 8.360 nan 0.000 0.506 230 K N 1.498 121.929 120.400 0.052 0.000 2.842 230 K HA 0.304 4.625 4.320 0.002 0.000 0.176 230 K C -2.696 173.956 176.600 0.086 0.000 1.080 230 K CA -2.164 54.157 56.287 0.057 0.000 0.954 230 K CB 1.783 34.308 32.500 0.042 0.000 1.203 230 K HN 0.042 nan 8.250 nan 0.000 0.611 231 P HA -0.014 nan 4.420 nan 0.000 0.269 231 P C 0.567 177.925 177.300 0.096 0.000 1.215 231 P CA 0.006 63.239 63.100 0.222 0.000 0.780 231 P CB 0.971 32.913 31.700 0.404 0.000 0.898 232 S N -0.543 115.190 115.700 0.055 0.000 2.395 232 S HA -0.016 4.455 4.470 0.002 0.000 0.225 232 S C 0.711 175.155 174.600 -0.261 0.000 1.027 232 S CA 0.497 58.650 58.200 -0.079 0.000 0.965 232 S CB -0.605 62.572 63.200 -0.038 0.000 0.812 232 S HN 0.479 nan 8.310 nan 0.000 0.482 233 C N 2.740 121.652 119.300 -0.648 0.000 2.486 233 C HA 0.714 5.175 4.460 0.002 0.000 0.348 233 C C 0.538 175.222 174.990 -0.510 0.000 1.203 233 C CA -1.423 57.163 59.018 -0.719 0.000 1.911 233 C CB 1.016 28.121 27.740 -1.059 0.000 2.340 233 C HN 0.732 nan 8.230 nan 0.000 0.511 234 N N 0.768 119.336 118.700 -0.220 0.000 2.418 234 N HA 0.504 5.245 4.740 0.002 0.000 0.283 234 N C 0.864 176.404 175.510 0.051 0.000 1.267 234 N CA 0.001 53.034 53.050 -0.028 0.000 0.975 234 N CB 0.337 38.840 38.487 0.025 0.000 1.167 234 N HN 0.691 nan 8.380 nan 0.000 0.581 235 A N -0.575 122.252 122.820 0.013 0.000 1.884 235 A HA -0.224 4.097 4.320 0.002 0.000 0.219 235 A C 1.822 179.365 177.584 -0.068 0.000 1.197 235 A CA 1.547 53.541 52.037 -0.071 0.000 0.637 235 A CB -1.574 17.229 19.000 -0.328 0.000 0.827 235 A HN 0.740 nan 8.150 nan 0.000 0.450 236 Y N 0.257 120.613 120.300 0.092 0.000 2.293 236 Y HA -0.110 4.441 4.550 0.002 0.000 0.291 236 Y C 2.408 178.379 175.900 0.118 0.000 1.137 236 Y CA 1.444 59.592 58.100 0.081 0.000 1.202 236 Y CB -0.415 38.064 38.460 0.032 0.000 0.990 236 Y HN 0.471 nan 8.280 nan 0.000 0.537 237 E N -1.304 119.022 120.200 0.211 0.000 2.216 237 E HA -0.109 4.242 4.350 0.002 0.000 0.192 237 E C 1.422 178.104 176.600 0.137 0.000 0.988 237 E CA 0.636 57.120 56.400 0.140 0.000 0.834 237 E CB -0.211 29.463 29.700 -0.044 0.000 0.772 237 E HN 0.333 nan 8.360 nan 0.000 0.479 238 F N 0.457 120.453 119.950 0.077 0.000 2.512 238 F HA 0.136 4.664 4.527 0.002 0.000 0.296 238 F C 2.255 178.096 175.800 0.069 0.000 1.110 238 F CA 0.740 58.768 58.000 0.047 0.000 1.446 238 F CB -0.268 38.747 39.000 0.024 0.000 1.092 238 F HN -0.004 nan 8.300 nan 0.000 0.554 239 G N -1.599 107.375 108.800 0.291 0.000 2.494 239 G HA2 -0.186 3.775 3.960 0.002 0.000 0.216 239 G HA3 -0.186 3.775 3.960 0.002 0.000 0.216 239 G C 1.717 176.784 174.900 0.278 0.000 1.140 239 G CA 0.074 45.304 45.100 0.217 0.000 0.801 239 G HN 0.413 nan 8.290 nan 0.000 0.536 240 F N 0.705 120.717 119.950 0.105 0.000 2.187 240 F HA -0.001 4.527 4.527 0.003 0.000 0.295 240 F C 2.495 178.325 175.800 0.049 0.000 1.091 240 F CA 0.394 58.432 58.000 0.062 0.000 1.308 240 F CB 0.280 39.300 39.000 0.033 0.000 1.030 240 F HN -0.026 nan 8.300 nan 0.000 0.487 241 V N 1.202 121.103 119.914 -0.022 0.000 2.490 241 V HA -0.294 3.827 4.120 0.002 0.000 0.250 241 V C 2.166 178.307 176.094 0.079 0.000 1.061 241 V CA 1.768 63.962 62.300 -0.176 0.000 1.064 241 V CB -0.496 31.270 31.823 -0.095 0.000 0.670 241 V HN 0.461 nan 8.190 nan 0.000 0.461 242 L N 0.657 121.972 121.223 0.154 0.000 2.217 242 L HA -0.063 4.278 4.340 0.002 0.000 0.211 242 L C 2.488 179.442 176.870 0.140 0.000 1.107 242 L CA 2.050 56.984 54.840 0.156 0.000 0.783 242 L CB -0.355 41.775 42.059 0.120 0.000 0.919 242 L HN 0.437 nan 8.230 nan 0.000 0.442 243 S N -1.590 114.203 115.700 0.155 0.000 2.436 243 S HA -0.087 4.384 4.470 0.002 0.000 0.228 243 S C 1.916 176.591 174.600 0.125 0.000 1.014 243 S CA 0.568 58.858 58.200 0.150 0.000 0.950 243 S CB -0.372 62.952 63.200 0.208 0.000 0.784 243 S HN 0.471 nan 8.310 nan 0.000 0.504 244 K N 0.414 120.870 120.400 0.093 0.000 2.288 244 K HA 0.224 4.545 4.320 0.002 0.000 0.201 244 K C 1.776 178.493 176.600 0.195 0.000 1.048 244 K CA 0.699 57.039 56.287 0.088 0.000 0.956 244 K CB -0.178 32.304 32.500 -0.029 0.000 0.746 244 K HN 0.295 nan 8.250 nan 0.000 0.461 245 L N 0.427 121.784 121.223 0.224 0.000 2.354 245 L HA 0.042 4.383 4.340 0.002 0.000 0.212 245 L C 1.519 178.449 176.870 0.100 0.000 1.091 245 L CA 0.795 55.750 54.840 0.193 0.000 0.828 245 L CB 0.131 42.324 42.059 0.223 0.000 0.973 245 L HN 0.024 nan 8.230 nan 0.000 0.461 246 I N 0.153 120.771 120.570 0.080 0.000 2.286 246 I HA -0.130 4.042 4.170 0.002 0.000 0.245 246 I C 2.652 178.777 176.117 0.013 0.000 1.104 246 I CA 1.297 62.622 61.300 0.041 0.000 1.397 246 I CB -1.893 36.130 38.000 0.038 0.000 1.072 246 I HN 0.305 nan 8.210 nan 0.000 0.417 247 A N 1.250 124.079 122.820 0.015 0.000 1.877 247 A HA -0.164 4.158 4.320 0.002 0.000 0.216 247 A C 2.347 179.890 177.584 -0.068 0.000 1.186 247 A CA 1.449 53.466 52.037 -0.033 0.000 0.620 247 A CB -0.864 18.124 19.000 -0.020 0.000 0.822 247 A HN 0.380 nan 8.150 nan 0.000 0.443 248 I N -1.030 119.530 120.570 -0.017 0.000 2.614 248 I HA -0.201 3.970 4.170 0.002 0.000 0.258 248 I C 2.139 178.251 176.117 -0.009 0.000 1.189 248 I CA 1.272 62.563 61.300 -0.015 0.000 1.462 248 I CB -0.135 37.920 38.000 0.093 0.000 1.092 248 I HN 0.256 nan 8.210 nan 0.000 0.442 249 K N -0.038 120.365 120.400 0.004 0.000 2.418 249 K HA 0.097 4.419 4.320 0.002 0.000 0.195 249 K C 1.942 178.512 176.600 -0.050 0.000 1.035 249 K CA 0.566 56.856 56.287 0.006 0.000 1.003 249 K CB 0.221 32.730 32.500 0.015 0.000 0.793 249 K HN 0.281 nan 8.250 nan 0.000 0.494 250 M N -0.292 119.248 119.600 -0.100 0.000 2.466 250 M HA 0.058 4.539 4.480 0.002 0.000 0.265 250 M C 1.733 177.895 176.300 -0.230 0.000 1.122 250 M CA 0.950 56.164 55.300 -0.144 0.000 1.157 250 M CB 0.169 32.675 32.600 -0.157 0.000 1.352 250 M HN 0.099 nan 8.290 nan 0.000 0.464 251 I N -0.009 120.378 120.570 -0.305 0.000 2.394 251 I HA -0.284 3.887 4.170 0.002 0.000 0.251 251 I C 2.610 178.477 176.117 -0.417 0.000 1.136 251 I CA 1.162 62.190 61.300 -0.454 0.000 1.425 251 I CB -0.363 37.239 38.000 -0.662 0.000 1.079 251 I HN 0.305 nan 8.210 nan 0.000 0.425 252 R N 0.525 120.860 120.500 -0.276 0.000 2.090 252 R HA -0.123 4.218 4.340 0.002 0.000 0.228 252 R C 2.157 178.469 176.300 0.019 0.000 1.110 252 R CA 1.743 57.850 56.100 0.011 0.000 0.973 252 R CB -0.249 30.163 30.300 0.186 0.000 0.869 252 R HN 0.158 nan 8.270 nan 0.000 0.440 253 T N 0.278 114.807 114.554 -0.042 0.000 2.788 253 T HA -0.075 4.277 4.350 0.002 0.000 0.268 253 T C 1.650 176.355 174.700 0.009 0.000 1.044 253 T CA 1.788 63.870 62.100 -0.029 0.000 1.139 253 T CB -0.072 68.772 68.868 -0.041 0.000 0.867 253 T HN 0.363 nan 8.240 nan 0.000 0.454 254 S N 1.039 116.736 115.700 -0.005 0.000 2.527 254 S HA -0.018 4.454 4.470 0.002 0.000 0.222 254 S C 1.622 176.332 174.600 0.183 0.000 0.985 254 S CA 0.359 58.608 58.200 0.081 0.000 0.921 254 S CB -0.097 63.117 63.200 0.023 0.000 0.772 254 S HN 0.460 nan 8.310 nan 0.000 0.529 255 D N 2.213 122.710 120.400 0.162 0.000 2.120 255 D HA -0.044 4.597 4.640 0.002 0.000 0.202 255 D C 1.903 178.374 176.300 0.285 0.000 0.972 255 D CA 0.800 54.965 54.000 0.275 0.000 0.837 255 D CB -0.344 40.651 40.800 0.324 0.000 0.989 255 D HN 0.182 nan 8.370 nan 0.000 0.469 256 V N 1.038 121.063 119.914 0.185 0.000 2.287 256 V HA -0.233 3.889 4.120 0.002 0.000 0.248 256 V C 2.748 178.907 176.094 0.107 0.000 1.053 256 V CA 1.491 63.853 62.300 0.104 0.000 1.027 256 V CB -0.456 31.355 31.823 -0.018 0.000 0.646 256 V HN 0.257 nan 8.190 nan 0.000 0.447 257 I N -0.825 119.816 120.570 0.119 0.000 2.163 257 I HA -0.277 3.895 4.170 0.002 0.000 0.243 257 I C 2.335 178.545 176.117 0.154 0.000 1.085 257 I CA 1.990 63.361 61.300 0.118 0.000 1.347 257 I CB -0.455 37.619 38.000 0.125 0.000 1.044 257 I HN 0.349 nan 8.210 nan 0.000 0.408 258 F N 1.340 121.316 119.950 0.043 0.000 2.126 258 F HA -0.258 4.270 4.527 0.002 0.000 0.299 258 F C 2.425 178.221 175.800 -0.006 0.000 1.096 258 F CA 1.635 59.635 58.000 -0.001 0.000 1.255 258 F CB -0.241 38.759 39.000 -0.000 0.000 0.997 258 F HN -0.042 nan 8.300 nan 0.000 0.479 259 M N 0.322 119.897 119.600 -0.042 0.000 2.279 259 M HA -0.158 4.323 4.480 0.002 0.000 0.264 259 M C 1.905 178.133 176.300 -0.119 0.000 1.062 259 M CA 1.404 56.625 55.300 -0.132 0.000 1.099 259 M CB -1.160 31.475 32.600 0.058 0.000 1.394 259 M HN 0.200 nan 8.290 nan 0.000 0.426 260 K N -0.302 120.064 120.400 -0.058 0.000 2.228 260 K HA -0.109 4.212 4.320 0.002 0.000 0.202 260 K C 1.968 178.522 176.600 -0.075 0.000 1.051 260 K CA 0.784 57.046 56.287 -0.041 0.000 0.960 260 K CB 0.097 32.596 32.500 -0.003 0.000 0.743 260 K HN 0.051 nan 8.250 nan 0.000 0.458 261 K N 0.940 121.266 120.400 -0.123 0.000 2.186 261 K HA 0.082 4.403 4.320 0.002 0.000 0.202 261 K C 1.794 178.259 176.600 -0.225 0.000 1.052 261 K CA 0.598 56.804 56.287 -0.135 0.000 0.965 261 K CB 0.029 32.470 32.500 -0.098 0.000 0.746 261 K HN 0.010 nan 8.250 nan 0.000 0.457 262 L N 0.666 121.660 121.223 -0.381 0.000 2.027 262 L HA -0.202 4.139 4.340 0.002 0.000 0.206 262 L C 2.184 178.931 176.870 -0.205 0.000 1.074 262 L CA 1.850 56.461 54.840 -0.381 0.000 0.745 262 L CB -0.503 41.247 42.059 -0.515 0.000 0.898 262 L HN 0.301 nan 8.230 nan 0.000 0.433 263 E N -1.113 119.000 120.200 -0.146 0.000 2.208 263 E HA -0.178 4.173 4.350 0.002 0.000 0.193 263 E C 2.071 178.639 176.600 -0.053 0.000 0.988 263 E CA 1.294 57.648 56.400 -0.078 0.000 0.828 263 E CB -0.274 29.398 29.700 -0.047 0.000 0.763 263 E HN 0.152 nan 8.360 nan 0.000 0.478 264 S N -0.594 115.071 115.700 -0.059 0.000 2.428 264 S HA 0.013 4.484 4.470 0.002 0.000 0.230 264 S C 1.482 176.070 174.600 -0.021 0.000 1.014 264 S CA 0.955 59.138 58.200 -0.030 0.000 0.957 264 S CB -0.218 62.967 63.200 -0.024 0.000 0.784 264 S HN 0.314 nan 8.310 nan 0.000 0.499 265 S N 1.320 116.990 115.700 -0.050 0.000 2.540 265 S HA 0.149 4.620 4.470 0.002 0.000 0.218 265 S C 0.550 175.126 174.600 -0.039 0.000 0.977 265 S CA 0.531 58.709 58.200 -0.036 0.000 0.918 265 S CB 0.378 63.532 63.200 -0.077 0.000 0.806 265 S HN 0.856 nan 8.310 nan 0.000 0.496 266 S N 0.947 116.624 115.700 -0.038 0.000 3.348 266 S HA -0.201 4.271 4.470 0.002 0.000 0.366 266 S C 0.588 175.174 174.600 -0.025 0.000 0.953 266 S CA 0.389 58.586 58.200 -0.005 0.000 1.255 266 S CB -2.204 61.031 63.200 0.059 0.000 0.906 266 S HN 0.391 nan 8.310 nan 0.000 0.495 267 L N -0.532 120.554 121.223 -0.228 0.000 2.341 267 L HA 0.280 4.621 4.340 0.002 0.000 0.214 267 L C 2.234 179.031 176.870 -0.121 0.000 1.115 267 L CA 1.303 55.896 54.840 -0.411 0.000 0.820 267 L CB -0.237 41.569 42.059 -0.421 0.000 0.944 267 L HN 0.610 nan 8.230 nan 0.000 0.452 268 L N -1.499 119.678 121.223 -0.077 0.000 2.529 268 L HA 0.030 4.372 4.340 0.002 0.000 0.223 268 L C 2.276 179.145 176.870 -0.002 0.000 1.113 268 L CA 0.192 55.009 54.840 -0.039 0.000 0.861 268 L CB -0.386 41.638 42.059 -0.058 0.000 1.012 268 L HN 0.124 nan 8.230 nan 0.000 0.461 269 K N 0.797 121.210 120.400 0.022 0.000 2.152 269 K HA -0.194 4.127 4.320 0.002 0.000 0.206 269 K C 1.298 177.920 176.600 0.038 0.000 1.048 269 K CA 1.608 57.915 56.287 0.033 0.000 0.933 269 K CB 0.062 32.592 32.500 0.051 0.000 0.721 269 K HN 0.399 nan 8.250 nan 0.000 0.447 270 D N -1.234 119.203 120.400 0.061 0.000 2.183 270 D HA -0.078 4.563 4.640 0.002 0.000 0.203 270 D C 1.456 177.770 176.300 0.024 0.000 0.969 270 D CA 1.389 55.417 54.000 0.047 0.000 0.842 270 D CB 0.040 40.885 40.800 0.075 0.000 0.957 270 D HN 0.473 nan 8.370 nan 0.000 0.484 271 G N 0.530 109.340 108.800 0.016 0.000 2.217 271 G HA2 -0.366 3.595 3.960 0.002 0.000 0.246 271 G HA3 -0.366 3.595 3.960 0.002 0.000 0.246 271 G C 1.320 176.220 174.900 -0.000 0.000 0.990 271 G CA 1.011 46.110 45.100 -0.000 0.000 0.627 271 G HN 0.450 nan 8.290 nan 0.000 0.522 272 S N -0.458 115.251 115.700 0.014 0.000 2.399 272 S HA 0.248 4.719 4.470 0.002 0.000 0.231 272 S C 1.103 175.709 174.600 0.010 0.000 1.022 272 S CA 1.171 59.381 58.200 0.016 0.000 0.983 272 S CB 0.023 63.243 63.200 0.034 0.000 0.803 272 S HN 0.650 nan 8.310 nan 0.000 0.480 273 L N 1.464 122.690 121.223 0.005 0.000 2.325 273 L HA 0.513 4.854 4.340 0.002 0.000 0.278 273 L C 0.189 177.045 176.870 -0.024 0.000 1.023 273 L CA -0.543 54.297 54.840 -0.000 0.000 0.811 273 L CB 1.872 43.933 42.059 0.003 0.000 1.249 273 L HN 0.098 nan 8.230 nan 0.000 0.431 274 S N 1.136 116.821 115.700 -0.024 0.000 2.537 274 S HA 0.447 4.918 4.470 0.002 0.000 0.275 274 S C 0.953 175.515 174.600 -0.063 0.000 1.272 274 S CA -0.048 58.109 58.200 -0.072 0.000 1.050 274 S CB 1.606 64.763 63.200 -0.071 0.000 0.961 274 S HN 0.705 nan 8.310 nan 0.000 0.496 275 A N 3.808 126.536 122.820 -0.153 0.000 1.898 275 A HA -0.026 4.295 4.320 0.002 0.000 0.216 275 A C 1.959 179.553 177.584 0.017 0.000 1.181 275 A CA 1.601 53.591 52.037 -0.077 0.000 0.620 275 A CB -0.800 18.128 19.000 -0.120 0.000 0.819 275 A HN 0.964 nan 8.150 nan 0.000 0.442 276 E N -0.829 119.220 120.200 -0.253 0.000 2.077 276 E HA -0.263 4.088 4.350 0.002 0.000 0.193 276 E C 2.098 178.771 176.600 0.121 0.000 0.989 276 E CA 1.372 57.775 56.400 0.004 0.000 0.800 276 E CB -0.096 29.499 29.700 -0.175 0.000 0.746 276 E HN 0.542 nan 8.360 nan 0.000 0.452 277 Q N -0.110 119.727 119.800 0.062 0.000 2.167 277 Q HA -0.086 4.255 4.340 0.002 0.000 0.202 277 Q C 1.893 177.995 176.000 0.171 0.000 0.970 277 Q CA 0.787 56.651 55.803 0.103 0.000 0.855 277 Q CB -0.001 28.775 28.738 0.063 0.000 0.911 277 Q HN 0.250 nan 8.270 nan 0.000 0.438 278 L N -0.555 120.804 121.223 0.226 0.000 2.109 278 L HA -0.071 4.270 4.340 0.002 0.000 0.207 278 L C 1.952 179.023 176.870 0.336 0.000 1.086 278 L CA 1.272 56.342 54.840 0.382 0.000 0.760 278 L CB -0.835 41.503 42.059 0.465 0.000 0.910 278 L HN 0.279 nan 8.230 nan 0.000 0.437 279 L N -1.079 120.341 121.223 0.328 0.000 1.976 279 L HA -0.257 4.085 4.340 0.002 0.000 0.209 279 L C 2.452 179.339 176.870 0.028 0.000 1.071 279 L CA 1.478 56.428 54.840 0.183 0.000 0.746 279 L CB -0.233 42.037 42.059 0.352 0.000 0.890 279 L HN 0.222 nan 8.230 nan 0.000 0.432 280 L N -0.820 120.450 121.223 0.078 0.000 2.043 280 L HA -0.283 4.058 4.340 0.002 0.000 0.212 280 L C 2.481 179.303 176.870 -0.081 0.000 1.075 280 L CA 1.927 56.743 54.840 -0.039 0.000 0.752 280 L CB -1.202 40.936 42.059 0.132 0.000 0.891 280 L HN 0.335 nan 8.230 nan 0.000 0.432 281 T N 0.333 114.958 114.554 0.117 0.000 2.759 281 T HA -0.200 4.151 4.350 0.002 0.000 0.269 281 T C 1.831 176.519 174.700 -0.019 0.000 1.042 281 T CA 1.553 63.743 62.100 0.150 0.000 1.140 281 T CB -0.279 68.651 68.868 0.103 0.000 0.864 281 T HN 0.204 nan 8.240 nan 0.000 0.455 282 L N 0.880 122.036 121.223 -0.111 0.000 2.093 282 L HA 0.106 4.448 4.340 0.002 0.000 0.208 282 L C 2.073 178.553 176.870 -0.651 0.000 1.085 282 L CA 1.486 56.105 54.840 -0.368 0.000 0.755 282 L CB -0.581 41.074 42.059 -0.674 0.000 0.904 282 L HN 0.226 nan 8.230 nan 0.000 0.435 283 L N -1.593 119.366 121.223 -0.440 0.000 2.131 283 L HA -0.209 4.132 4.340 0.002 0.000 0.210 283 L C 2.313 179.023 176.870 -0.266 0.000 1.092 283 L CA 1.042 55.696 54.840 -0.310 0.000 0.759 283 L CB -0.842 41.044 42.059 -0.288 0.000 0.903 283 L HN 0.276 nan 8.230 nan 0.000 0.435 284 Y N -0.617 119.645 120.300 -0.062 0.000 2.509 284 Y HA -0.116 4.436 4.550 0.002 0.000 0.293 284 Y C 2.225 178.131 175.900 0.010 0.000 1.133 284 Y CA 0.446 58.564 58.100 0.029 0.000 1.283 284 Y CB -0.435 38.045 38.460 0.034 0.000 1.001 284 Y HN 0.071 nan 8.280 nan 0.000 0.555 285 I N -1.672 118.871 120.570 -0.044 0.000 2.617 285 I HA -0.186 3.985 4.170 0.002 0.000 0.256 285 I C 1.606 177.730 176.117 0.012 0.000 1.167 285 I CA 0.937 62.203 61.300 -0.056 0.000 1.469 285 I CB -0.408 37.468 38.000 -0.207 0.000 1.098 285 I HN -0.007 nan 8.210 nan 0.000 0.436 286 F N 0.341 120.212 119.950 -0.131 0.000 2.187 286 F HA -0.082 4.446 4.527 0.002 0.000 0.295 286 F C 2.535 178.175 175.800 -0.268 0.000 1.091 286 F CA 1.008 58.709 58.000 -0.498 0.000 1.308 286 F CB -1.145 37.508 39.000 -0.578 0.000 1.030 286 F HN 0.077 nan 8.300 nan 0.000 0.487 287 Q N -1.103 118.718 119.800 0.036 0.000 1.993 287 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 287 Q C -0.139 175.634 176.000 -0.378 0.000 0.984 287 Q CA 1.481 57.191 55.803 -0.155 0.000 0.837 287 Q CB -0.244 28.500 28.738 0.009 0.000 0.902 287 Q HN 0.370 nan 8.270 nan 0.000 0.423 288 Y N -0.666 119.720 120.300 0.144 0.000 2.863 288 Y HA 0.233 4.784 4.550 0.002 0.000 0.348 288 Y C -1.911 174.062 175.900 0.122 0.000 1.028 288 Y CA -2.288 55.883 58.100 0.118 0.000 1.213 288 Y CB 1.131 39.638 38.460 0.077 0.000 1.120 288 Y HN 0.151 nan 8.280 nan 0.000 0.598 289 P HA -0.189 nan 4.420 nan 0.000 0.215 289 P C 1.593 178.965 177.300 0.119 0.000 1.153 289 P CA 1.940 65.168 63.100 0.213 0.000 0.853 289 P CB 0.223 32.046 31.700 0.205 0.000 0.788 290 S N -0.551 115.215 115.700 0.110 0.000 2.493 290 S HA -0.142 4.329 4.470 0.002 0.000 0.243 290 S C 1.134 175.764 174.600 0.050 0.000 0.991 290 S CA 0.967 59.205 58.200 0.064 0.000 0.957 290 S CB -1.021 62.218 63.200 0.066 0.000 0.756 290 S HN 0.320 nan 8.310 nan 0.000 0.521 291 E N 0.919 121.165 120.200 0.076 0.000 2.609 291 E HA 0.300 4.651 4.350 0.002 0.000 0.208 291 E C 0.471 177.083 176.600 0.020 0.000 1.013 291 E CA -0.179 56.243 56.400 0.036 0.000 1.093 291 E CB 0.420 30.137 29.700 0.028 0.000 1.129 291 E HN 0.400 nan 8.360 nan 0.000 0.450 292 S N 1.323 117.029 115.700 0.011 0.000 2.368 292 S HA -0.208 4.263 4.470 0.002 0.000 0.225 292 S C 1.892 176.464 174.600 -0.046 0.000 1.030 292 S CA 1.130 59.317 58.200 -0.022 0.000 0.999 292 S CB 0.029 63.211 63.200 -0.031 0.000 0.844 292 S HN 0.411 nan 8.310 nan 0.000 0.459 293 E N 0.811 120.979 120.200 -0.054 0.000 2.072 293 E HA -0.203 4.149 4.350 0.002 0.000 0.191 293 E C 1.955 178.551 176.600 -0.007 0.000 0.985 293 E CA 1.004 57.377 56.400 -0.046 0.000 0.801 293 E CB -0.027 29.634 29.700 -0.065 0.000 0.750 293 E HN 0.417 nan 8.360 nan 0.000 0.452 294 Q N 0.099 119.888 119.800 -0.019 0.000 2.230 294 Q HA -0.023 4.318 4.340 0.002 0.000 0.202 294 Q C 1.964 177.944 176.000 -0.032 0.000 0.963 294 Q CA 0.991 56.780 55.803 -0.023 0.000 0.866 294 Q CB 0.082 28.800 28.738 -0.035 0.000 0.931 294 Q HN 0.386 nan 8.270 nan 0.000 0.452 295 I N -0.776 119.775 120.570 -0.033 0.000 2.500 295 I HA -0.144 4.027 4.170 0.002 0.000 0.252 295 I C 0.880 176.969 176.117 -0.047 0.000 1.142 295 I CA 0.371 61.647 61.300 -0.041 0.000 1.451 295 I CB 0.138 38.130 38.000 -0.014 0.000 1.093 295 I HN 0.165 nan 8.210 nan 0.000 0.430 296 L N 0.762 121.958 121.223 -0.046 0.000 2.599 296 L HA -0.025 4.316 4.340 0.002 0.000 0.230 296 L C 2.510 179.381 176.870 0.003 0.000 1.141 296 L CA 1.421 56.232 54.840 -0.048 0.000 0.877 296 L CB -1.433 40.654 42.059 0.047 0.000 1.009 296 L HN 0.363 nan 8.230 nan 0.000 0.447 297 T N -5.466 109.092 114.554 0.006 0.000 2.915 297 T HA -0.115 4.236 4.350 0.002 0.000 0.269 297 T C 1.938 176.638 174.700 0.000 0.000 1.071 297 T CA 1.406 63.513 62.100 0.012 0.000 1.132 297 T CB -0.277 68.594 68.868 0.004 0.000 0.878 297 T HN 0.252 nan 8.240 nan 0.000 0.479 298 S N 1.066 116.763 115.700 -0.006 0.000 2.436 298 S HA 0.058 4.529 4.470 0.002 0.000 0.228 298 S C 2.156 176.761 174.600 0.009 0.000 1.014 298 S CA 0.654 58.854 58.200 0.001 0.000 0.950 298 S CB -0.354 62.848 63.200 0.004 0.000 0.784 298 S HN 0.410 nan 8.310 nan 0.000 0.504 299 V N 2.457 122.374 119.914 0.005 0.000 2.346 299 V HA -0.076 4.045 4.120 0.002 0.000 0.244 299 V C 2.166 178.256 176.094 -0.006 0.000 1.037 299 V CA 0.988 63.298 62.300 0.017 0.000 1.029 299 V CB -0.623 31.216 31.823 0.026 0.000 0.663 299 V HN 0.397 nan 8.190 nan 0.000 0.454 300 I N 0.695 121.245 120.570 -0.035 0.000 2.381 300 I HA -0.211 3.961 4.170 0.002 0.000 0.255 300 I C 2.566 178.674 176.117 -0.016 0.000 1.140 300 I CA 1.423 62.694 61.300 -0.049 0.000 1.404 300 I CB -1.306 36.668 38.000 -0.043 0.000 1.075 300 I HN 0.450 nan 8.210 nan 0.000 0.433 301 E N 1.000 121.198 120.200 -0.003 0.000 2.038 301 E HA -0.155 4.196 4.350 0.002 0.000 0.195 301 E C 2.279 178.884 176.600 0.008 0.000 1.000 301 E CA 1.373 57.775 56.400 0.004 0.000 0.803 301 E CB -0.686 29.017 29.700 0.005 0.000 0.750 301 E HN 0.440 nan 8.360 nan 0.000 0.448 302 V N 1.071 120.993 119.914 0.013 0.000 3.129 302 V HA -0.042 4.080 4.120 0.002 0.000 0.259 302 V C 2.461 178.574 176.094 0.032 0.000 1.116 302 V CA 1.213 63.526 62.300 0.021 0.000 1.127 302 V CB -0.230 31.606 31.823 0.022 0.000 0.742 302 V HN 0.189 nan 8.190 nan 0.000 0.474 303 S N 0.961 116.676 115.700 0.024 0.000 2.348 303 S HA -0.173 4.299 4.470 0.002 0.000 0.219 303 S C 2.198 176.826 174.600 0.047 0.000 1.033 303 S CA 1.258 59.480 58.200 0.037 0.000 0.974 303 S CB -0.190 63.004 63.200 -0.011 0.000 0.868 303 S HN 0.423 nan 8.310 nan 0.000 0.459 304 R N 1.612 122.121 120.500 0.016 0.000 2.105 304 R HA 0.121 4.462 4.340 0.002 0.000 0.239 304 R C 2.291 178.601 176.300 0.017 0.000 1.135 304 R CA 1.713 57.822 56.100 0.014 0.000 0.967 304 R CB -1.284 29.020 30.300 0.006 0.000 0.861 304 R HN 0.500 nan 8.270 nan 0.000 0.442 305 A N -1.209 121.621 122.820 0.018 0.000 1.883 305 A HA -0.186 4.135 4.320 0.002 0.000 0.217 305 A C 2.246 179.835 177.584 0.007 0.000 1.186 305 A CA 2.238 54.282 52.037 0.012 0.000 0.624 305 A CB -0.781 18.227 19.000 0.013 0.000 0.822 305 A HN 0.468 nan 8.150 nan 0.000 0.444 306 S N -2.296 113.419 115.700 0.024 0.000 2.738 306 S HA 0.154 4.625 4.470 0.002 0.000 0.216 306 S C 1.019 175.588 174.600 -0.051 0.000 0.968 306 S CA -0.381 57.817 58.200 -0.003 0.000 0.879 306 S CB -0.356 62.874 63.200 0.049 0.000 0.837 306 S HN 0.628 nan 8.310 nan 0.000 0.622 307 H N 0.992 120.056 119.070 -0.010 0.000 2.534 307 H HA 0.361 4.918 4.556 0.002 0.000 0.364 307 H C 0.415 175.735 175.328 -0.014 0.000 1.328 307 H CA -0.170 55.871 56.048 -0.011 0.000 1.415 307 H CB 0.842 30.599 29.762 -0.009 0.000 1.573 307 H HN 0.387 nan 8.280 nan 0.000 0.601 308 E N -0.025 120.253 120.200 0.130 0.000 4.471 308 E HA -0.040 4.311 4.350 0.002 0.000 0.438 308 E C 0.081 176.708 176.600 0.045 0.000 1.497 308 E CA 0.414 56.855 56.400 0.068 0.000 2.657 308 E CB 0.275 30.015 29.700 0.068 0.000 1.488 308 E HN 0.568 nan 8.360 nan 0.000 0.743 309 D N -2.135 118.285 120.400 0.033 0.000 2.448 309 D HA 0.047 4.689 4.640 0.002 0.000 0.256 309 D C 0.967 177.289 176.300 0.036 0.000 1.108 309 D CA 0.677 54.646 54.000 -0.051 0.000 0.848 309 D CB 0.131 40.925 40.800 -0.010 0.000 1.281 309 D HN 0.228 nan 8.370 nan 0.000 0.509 310 S N -0.343 115.460 115.700 0.171 0.000 2.603 310 S HA 0.047 4.518 4.470 0.002 0.000 0.220 310 S C 1.578 176.328 174.600 0.251 0.000 0.967 310 S CA 0.177 58.561 58.200 0.306 0.000 0.920 310 S CB 0.104 63.555 63.200 0.419 0.000 0.773 310 S HN -0.012 nan 8.310 nan 0.000 0.529 311 V N 0.584 120.588 119.914 0.151 0.000 2.581 311 V HA 0.078 4.199 4.120 0.002 0.000 0.240 311 V C 2.413 178.560 176.094 0.087 0.000 1.054 311 V CA 1.056 63.431 62.300 0.125 0.000 1.076 311 V CB -0.136 31.770 31.823 0.137 0.000 0.748 311 V HN 0.482 nan 8.190 nan 0.000 0.474 312 V N -0.749 119.178 119.914 0.022 0.000 2.515 312 V HA -0.220 3.902 4.120 0.002 0.000 0.250 312 V C 2.256 178.475 176.094 0.208 0.000 1.058 312 V CA 2.037 64.364 62.300 0.044 0.000 1.064 312 V CB -0.419 31.356 31.823 -0.079 0.000 0.675 312 V HN 0.584 nan 8.190 nan 0.000 0.461 313 Y N -0.262 120.158 120.300 0.199 0.000 2.286 313 Y HA 0.028 4.580 4.550 0.002 0.000 0.293 313 Y C 2.683 178.694 175.900 0.185 0.000 1.124 313 Y CA 1.129 59.336 58.100 0.178 0.000 1.178 313 Y CB -0.562 37.961 38.460 0.104 0.000 1.010 313 Y HN 0.256 nan 8.280 nan 0.000 0.536 314 Q N -0.447 119.537 119.800 0.307 0.000 2.230 314 Q HA -0.086 4.255 4.340 0.002 0.000 0.202 314 Q C 1.997 178.108 176.000 0.185 0.000 0.963 314 Q CA 1.398 57.328 55.803 0.212 0.000 0.866 314 Q CB -0.325 28.525 28.738 0.188 0.000 0.931 314 Q HN 0.430 nan 8.270 nan 0.000 0.452 315 T N -0.060 114.604 114.554 0.183 0.000 2.777 315 T HA -0.124 4.228 4.350 0.002 0.000 0.266 315 T C 1.504 176.295 174.700 0.151 0.000 1.040 315 T CA 1.165 63.325 62.100 0.101 0.000 1.141 315 T CB -0.303 68.562 68.868 -0.004 0.000 0.868 315 T HN 0.295 nan 8.240 nan 0.000 0.444 316 Y N 0.639 121.077 120.300 0.231 0.000 2.220 316 Y HA 0.075 4.626 4.550 0.002 0.000 0.291 316 Y C 2.176 178.160 175.900 0.140 0.000 1.129 316 Y CA 0.393 58.607 58.100 0.189 0.000 1.161 316 Y CB -0.432 38.111 38.460 0.137 0.000 0.997 316 Y HN 0.088 nan 8.280 nan 0.000 0.522 317 L N 0.012 121.405 121.223 0.282 0.000 1.994 317 L HA -0.195 4.146 4.340 0.002 0.000 0.208 317 L C 2.413 179.370 176.870 0.144 0.000 1.071 317 L CA 2.353 57.298 54.840 0.175 0.000 0.745 317 L CB -1.127 41.004 42.059 0.121 0.000 0.892 317 L HN 0.218 nan 8.230 nan 0.000 0.431 318 S N -2.159 113.622 115.700 0.135 0.000 2.447 318 S HA -0.100 4.371 4.470 0.002 0.000 0.233 318 S C 1.952 176.630 174.600 0.130 0.000 1.006 318 S CA 1.097 59.363 58.200 0.110 0.000 0.957 318 S CB -0.686 62.569 63.200 0.092 0.000 0.773 318 S HN 0.476 nan 8.310 nan 0.000 0.507 319 S N 1.122 116.922 115.700 0.167 0.000 2.387 319 S HA 0.072 4.543 4.470 0.002 0.000 0.226 319 S C 1.838 176.576 174.600 0.230 0.000 1.026 319 S CA 0.873 59.194 58.200 0.202 0.000 0.972 319 S CB -0.361 63.002 63.200 0.272 0.000 0.814 319 S HN 0.413 nan 8.310 nan 0.000 0.477 320 V N 2.688 122.749 119.914 0.246 0.000 2.626 320 V HA -0.120 4.001 4.120 0.002 0.000 0.252 320 V C 1.966 178.194 176.094 0.223 0.000 1.067 320 V CA 1.233 63.733 62.300 0.334 0.000 1.081 320 V CB -0.730 31.297 31.823 0.341 0.000 0.686 320 V HN 0.391 nan 8.190 nan 0.000 0.468 321 N N 1.179 119.962 118.700 0.138 0.000 2.022 321 N HA -0.142 4.599 4.740 0.002 0.000 0.195 321 N C 1.690 177.248 175.510 0.079 0.000 1.063 321 N CA 1.642 54.736 53.050 0.074 0.000 0.851 321 N CB -0.495 38.031 38.487 0.064 0.000 1.050 321 N HN 0.611 nan 8.380 nan 0.000 0.425 322 E N 0.780 121.040 120.200 0.100 0.000 2.365 322 E HA 0.096 4.447 4.350 0.002 0.000 0.188 322 E C -0.499 176.169 176.600 0.112 0.000 1.102 322 E CA -0.018 56.445 56.400 0.104 0.000 0.927 322 E CB -0.273 29.478 29.700 0.085 0.000 1.073 322 E HN -0.033 nan 8.360 nan 0.000 0.467 323 S N 2.682 118.457 115.700 0.126 0.000 2.617 323 S HA 0.410 4.881 4.470 0.002 0.000 0.283 323 S C -2.416 172.252 174.600 0.113 0.000 1.189 323 S CA -1.252 57.010 58.200 0.103 0.000 1.036 323 S CB 1.210 64.483 63.200 0.120 0.000 1.014 323 S HN 0.190 nan 8.310 nan 0.000 0.522 324 P HA -0.023 nan 4.420 nan 0.000 0.261 324 P C 0.462 177.856 177.300 0.157 0.000 1.173 324 P CA 0.463 63.622 63.100 0.098 0.000 0.760 324 P CB 0.177 31.871 31.700 -0.011 0.000 0.783 325 H N 1.456 120.542 119.070 0.025 0.000 2.387 325 H HA -0.127 4.430 4.556 0.002 0.000 0.299 325 H C 0.698 176.070 175.328 0.073 0.000 1.090 325 H CA 1.232 57.324 56.048 0.073 0.000 1.332 325 H CB -0.008 29.779 29.762 0.043 0.000 1.386 325 H HN 0.477 nan 8.280 nan 0.000 0.516 326 D N 0.763 121.248 120.400 0.141 0.000 2.384 326 D HA -0.078 4.563 4.640 0.002 0.000 0.222 326 D C 1.810 178.090 176.300 -0.033 0.000 0.976 326 D CA 0.228 54.260 54.000 0.055 0.000 0.915 326 D CB -0.204 40.607 40.800 0.019 0.000 0.896 326 D HN 0.401 nan 8.370 nan 0.000 0.523 327 I N -0.469 120.023 120.570 -0.130 0.000 2.756 327 I HA -0.114 4.057 4.170 0.002 0.000 0.262 327 I C -0.131 175.701 176.117 -0.476 0.000 1.225 327 I CA 0.489 61.542 61.300 -0.411 0.000 1.472 327 I CB 0.185 37.738 38.000 -0.745 0.000 1.094 327 I HN -0.180 nan 8.210 nan 0.000 0.454 328 F N 0.702 120.563 119.950 -0.148 0.000 2.420 328 F HA 0.262 4.791 4.527 0.002 0.000 0.342 328 F C 1.410 177.180 175.800 -0.049 0.000 1.113 328 F CA -0.617 57.345 58.000 -0.063 0.000 1.059 328 F CB 1.122 40.110 39.000 -0.020 0.000 1.128 328 F HN -0.254 nan 8.300 nan 0.000 0.475 329 K N 0.499 120.965 120.400 0.110 0.000 2.127 329 K HA -0.157 4.164 4.320 0.002 0.000 0.208 329 K C 0.739 177.382 176.600 0.071 0.000 1.047 329 K CA 1.368 57.688 56.287 0.054 0.000 0.927 329 K CB -0.101 32.410 32.500 0.019 0.000 0.716 329 K HN 0.451 nan 8.250 nan 0.000 0.450 330 S N -1.180 114.580 115.700 0.100 0.000 2.632 330 S HA 0.176 4.647 4.470 0.002 0.000 0.289 330 S C 0.075 174.707 174.600 0.053 0.000 1.115 330 S CA -0.866 57.371 58.200 0.062 0.000 0.889 330 S CB 1.777 64.998 63.200 0.036 0.000 1.116 330 S HN 0.075 nan 8.310 nan 0.000 0.486 331 E N 0.943 121.156 120.200 0.020 0.000 2.318 331 E HA 0.060 4.411 4.350 0.002 0.000 0.193 331 E C 1.482 178.038 176.600 -0.074 0.000 0.998 331 E CA 0.359 56.748 56.400 -0.018 0.000 0.859 331 E CB 0.114 29.827 29.700 0.021 0.000 0.812 331 E HN 0.524 nan 8.360 nan 0.000 0.492 332 S N 0.933 116.604 115.700 -0.048 0.000 2.387 332 S HA -0.097 4.374 4.470 0.002 0.000 0.226 332 S C 1.672 176.216 174.600 -0.093 0.000 1.026 332 S CA 0.777 58.942 58.200 -0.059 0.000 0.972 332 S CB 0.027 63.209 63.200 -0.028 0.000 0.814 332 S HN 0.287 nan 8.310 nan 0.000 0.477 333 E N 0.616 120.769 120.200 -0.078 0.000 2.204 333 E HA -0.119 4.232 4.350 0.002 0.000 0.194 333 E C 2.190 178.585 176.600 -0.342 0.000 0.989 333 E CA 0.580 56.933 56.400 -0.079 0.000 0.824 333 E CB -0.012 29.727 29.700 0.064 0.000 0.756 333 E HN 0.323 nan 8.360 nan 0.000 0.477 334 R N 1.067 121.250 120.500 -0.528 0.000 2.057 334 R HA -0.110 4.232 4.340 0.002 0.000 0.229 334 R C 1.946 177.880 176.300 -0.611 0.000 1.136 334 R CA 1.162 56.620 56.100 -1.071 0.000 0.952 334 R CB 0.155 30.038 30.300 -0.695 0.000 0.848 334 R HN -0.022 nan 8.270 nan 0.000 0.430 335 E N 0.577 120.579 120.200 -0.331 0.000 2.204 335 E HA -0.173 4.178 4.350 0.002 0.000 0.195 335 E C 1.972 178.470 176.600 -0.170 0.000 0.990 335 E CA 1.002 57.277 56.400 -0.208 0.000 0.821 335 E CB -0.057 29.564 29.700 -0.131 0.000 0.750 335 E HN 0.519 nan 8.360 nan 0.000 0.477 336 I N 0.611 121.079 120.570 -0.171 0.000 2.439 336 I HA -0.131 4.040 4.170 0.002 0.000 0.251 336 I C 1.543 177.599 176.117 -0.103 0.000 1.139 336 I CA 0.730 61.966 61.300 -0.107 0.000 1.438 336 I CB 0.002 37.961 38.000 -0.069 0.000 1.085 336 I HN -0.104 nan 8.210 nan 0.000 0.427 337 A N -0.055 122.668 122.820 -0.161 0.000 3.012 337 A HA 0.476 4.797 4.320 0.002 0.000 0.295 337 A C 1.166 178.698 177.584 -0.087 0.000 1.338 337 A CA -0.002 51.988 52.037 -0.077 0.000 0.981 337 A CB -0.362 18.666 19.000 0.048 0.000 1.091 337 A HN 0.398 nan 8.150 nan 0.000 0.602 338 I N -2.412 118.096 120.570 -0.103 0.000 5.007 338 I HA 0.009 4.180 4.170 0.002 0.000 0.323 338 I C 1.363 177.438 176.117 -0.071 0.000 1.195 338 I CA 0.165 61.419 61.300 -0.078 0.000 1.407 338 I CB 0.394 38.327 38.000 -0.111 0.000 1.544 338 I HN 0.275 nan 8.210 nan 0.000 0.505 339 N N 1.533 120.185 118.700 -0.081 0.000 2.250 339 N HA 0.086 4.828 4.740 0.002 0.000 0.181 339 N C 1.777 177.242 175.510 -0.075 0.000 1.017 339 N CA 1.244 54.251 53.050 -0.071 0.000 0.866 339 N CB 0.099 38.547 38.487 -0.066 0.000 0.985 339 N HN 0.255 nan 8.380 nan 0.000 0.429 340 I N 0.122 120.646 120.570 -0.076 0.000 2.493 340 I HA -0.155 4.017 4.170 0.002 0.000 0.254 340 I C 1.499 177.545 176.117 -0.120 0.000 1.160 340 I CA 0.847 62.096 61.300 -0.086 0.000 1.445 340 I CB 0.000 37.960 38.000 -0.067 0.000 1.086 340 I HN 0.136 nan 8.210 nan 0.000 0.433 341 L N -0.291 120.875 121.223 -0.095 0.000 2.307 341 L HA -0.023 4.319 4.340 0.002 0.000 0.211 341 L C 2.652 179.461 176.870 -0.103 0.000 1.099 341 L CA 0.517 55.296 54.840 -0.102 0.000 0.816 341 L CB -0.309 41.743 42.059 -0.011 0.000 0.952 341 L HN 0.088 nan 8.230 nan 0.000 0.455 342 R N 0.562 121.011 120.500 -0.086 0.000 2.092 342 R HA -0.180 4.161 4.340 0.002 0.000 0.231 342 R C 2.090 178.321 176.300 -0.115 0.000 1.119 342 R CA 1.769 57.813 56.100 -0.092 0.000 0.970 342 R CB 0.023 30.276 30.300 -0.078 0.000 0.864 342 R HN 0.531 nan 8.270 nan 0.000 0.440 343 E N -0.303 119.830 120.200 -0.112 0.000 2.285 343 E HA -0.144 4.207 4.350 0.002 0.000 0.194 343 E C 1.677 178.199 176.600 -0.130 0.000 0.997 343 E CA 0.550 56.888 56.400 -0.104 0.000 0.845 343 E CB -0.077 29.573 29.700 -0.084 0.000 0.782 343 E HN 0.155 nan 8.360 nan 0.000 0.491 344 L N 0.847 121.941 121.223 -0.216 0.000 2.240 344 L HA -0.035 4.306 4.340 0.002 0.000 0.211 344 L C 2.173 178.916 176.870 -0.212 0.000 1.106 344 L CA 0.726 55.341 54.840 -0.376 0.000 0.793 344 L CB 0.126 41.698 42.059 -0.812 0.000 0.927 344 L HN 0.077 nan 8.230 nan 0.000 0.446 345 V N -1.645 118.208 119.914 -0.102 0.000 2.446 345 V HA -0.191 3.930 4.120 0.002 0.000 0.244 345 V C 2.358 178.433 176.094 -0.030 0.000 1.039 345 V CA 1.866 64.185 62.300 0.032 0.000 1.045 345 V CB -0.271 31.521 31.823 -0.051 0.000 0.681 345 V HN 0.400 nan 8.190 nan 0.000 0.459 346 T N -0.337 114.142 114.554 -0.126 0.000 2.720 346 T HA -0.177 4.175 4.350 0.002 0.000 0.268 346 T C 2.071 176.799 174.700 0.046 0.000 1.037 346 T CA 2.001 64.044 62.100 -0.095 0.000 1.144 346 T CB -0.189 68.620 68.868 -0.098 0.000 0.864 346 T HN 0.418 nan 8.240 nan 0.000 0.444 347 S N 0.517 116.237 115.700 0.034 0.000 2.453 347 S HA 0.149 4.620 4.470 0.002 0.000 0.231 347 S C 2.310 176.983 174.600 0.122 0.000 1.005 347 S CA 0.657 58.894 58.200 0.061 0.000 0.949 347 S CB -0.171 63.041 63.200 0.021 0.000 0.774 347 S HN 0.559 nan 8.310 nan 0.000 0.510 348 A N -0.364 122.567 122.820 0.185 0.000 1.975 348 A HA 0.139 4.460 4.320 0.002 0.000 0.215 348 A C 1.703 179.445 177.584 0.263 0.000 1.170 348 A CA 0.536 52.716 52.037 0.239 0.000 0.656 348 A CB -0.683 18.518 19.000 0.335 0.000 0.821 348 A HN 0.562 nan 8.150 nan 0.000 0.449 349 Y N 0.493 120.838 120.300 0.075 0.000 2.224 349 Y HA -0.220 4.331 4.550 0.002 0.000 0.289 349 Y C 2.440 178.366 175.900 0.042 0.000 1.146 349 Y CA 1.645 59.779 58.100 0.056 0.000 1.182 349 Y CB 0.067 38.556 38.460 0.049 0.000 0.983 349 Y HN 0.278 nan 8.280 nan 0.000 0.524 350 K N -0.251 120.266 120.400 0.195 0.000 2.098 350 K HA -0.072 4.249 4.320 0.002 0.000 0.203 350 K C 1.687 178.331 176.600 0.074 0.000 1.051 350 K CA 0.775 57.128 56.287 0.110 0.000 0.957 350 K CB 0.011 32.565 32.500 0.090 0.000 0.738 350 K HN 0.019 nan 8.250 nan 0.000 0.447 351 K N 1.185 121.634 120.400 0.081 0.000 2.504 351 K HA -0.076 4.246 4.320 0.002 0.000 0.195 351 K C 1.255 177.883 176.600 0.046 0.000 1.036 351 K CA 1.066 57.389 56.287 0.060 0.000 0.984 351 K CB 0.202 32.743 32.500 0.068 0.000 0.788 351 K HN 0.319 nan 8.250 nan 0.000 0.488 352 E N 0.291 120.517 120.200 0.043 0.000 2.152 352 E HA -0.024 4.327 4.350 0.002 0.000 0.195 352 E C 1.468 178.064 176.600 -0.007 0.000 0.934 352 E CA 0.117 56.526 56.400 0.015 0.000 0.869 352 E CB 0.024 29.727 29.700 0.005 0.000 0.842 352 E HN 0.149 nan 8.360 nan 0.000 0.472 353 L N -1.258 119.955 121.223 -0.017 0.000 2.610 353 L HA 0.240 4.581 4.340 0.002 0.000 0.232 353 L C 0.284 177.152 176.870 -0.003 0.000 1.149 353 L CA 0.621 55.446 54.840 -0.024 0.000 0.872 353 L CB 0.482 42.517 42.059 -0.041 0.000 0.992 353 L HN -0.215 nan 8.230 nan 0.000 0.447 354 S N -0.139 115.566 115.700 0.008 0.000 2.440 354 S HA 0.585 5.056 4.470 0.002 0.000 0.142 354 S C -0.367 174.242 174.600 0.015 0.000 1.578 354 S CA -0.749 57.459 58.200 0.013 0.000 1.260 354 S CB 0.591 63.802 63.200 0.019 0.000 1.407 354 S HN 0.447 nan 8.310 nan 0.000 0.392 355 R N 0.000 120.506 120.500 0.010 0.000 2.786 355 R HA 0.000 4.341 4.340 0.002 0.000 0.208 355 R CA 0.000 56.102 56.100 0.004 0.000 0.921 355 R CB 0.000 30.301 30.300 0.002 0.000 0.687 355 R HN 0.000 nan 8.270 nan 0.000 0.535