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 2a6h_1_F DATA FIRST_RESID 74 DATA SEQUENCE KISTSDPVRQ YLHEIGQVPL LTLEEEVELA RKVEEGMEAI KKLSEITGLD DATA SEQUENCE PDLIREVVRA KILGSARVRH IPGLKETLDP KTVEEIDQKL KSLPKEHKRY DATA SEQUENCE LHIAREGEAA RQHLIEANLR LVVSIAKKYT GRGLSFLDLI QEGNQGLIRA DATA SEQUENCE VEKFEYKRRF KFSTYATWWI RQAINRAIAD QARTIRIPVH MVETINKLSR DATA SEQUENCE TARQLQQELG REPTYEEIAE AMGPGWDAKR VEETLKIAQE PVSLETPIGD DATA SEQUENCE EKDSFYGDFI PDEHLPSPVD AATQSLLSEE LEKALSKLSE REAMVLKLRK DATA SEQUENCE GLIDGXXXXX EEVGAFFGVT RERIRQIENK ALRKLKYHES RTRKLRDFLD 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 74 K HA 0.000 nan 4.320 nan 0.000 0.191 74 K C 0.000 176.590 176.600 -0.017 0.000 0.988 74 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 74 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 75 I N 1.805 122.362 120.570 -0.022 0.000 2.359 75 I HA 0.158 4.328 4.170 0.000 0.000 0.294 75 I C 1.489 177.583 176.117 -0.039 0.000 0.987 75 I CA 0.004 61.289 61.300 -0.025 0.000 1.225 75 I CB 1.908 39.895 38.000 -0.022 0.000 1.366 75 I HN 0.466 nan 8.210 nan 0.000 0.466 76 S N 3.210 118.888 115.700 -0.037 0.000 2.399 76 S HA -0.146 4.324 4.470 0.000 0.000 0.231 76 S C 1.739 176.291 174.600 -0.079 0.000 1.022 76 S CA 2.227 60.397 58.200 -0.050 0.000 0.983 76 S CB -0.026 63.155 63.200 -0.031 0.000 0.803 76 S HN 0.813 nan 8.310 nan 0.000 0.480 77 T N 2.036 116.535 114.554 -0.092 0.000 2.643 77 T HA -0.118 4.232 4.350 0.000 0.000 0.264 77 T C 2.270 176.872 174.700 -0.164 0.000 1.045 77 T CA 1.822 63.828 62.100 -0.156 0.000 1.155 77 T CB -0.879 67.871 68.868 -0.197 0.000 0.863 77 T HN 0.734 nan 8.240 nan 0.000 0.420 78 S N 2.126 117.749 115.700 -0.128 0.000 2.372 78 S HA -0.278 4.192 4.470 0.000 0.000 0.227 78 S C 1.899 176.419 174.600 -0.134 0.000 1.044 78 S CA 1.656 59.785 58.200 -0.118 0.000 1.050 78 S CB -0.873 62.279 63.200 -0.080 0.000 0.901 78 S HN 0.457 nan 8.310 nan 0.000 0.447 79 D N 2.687 123.016 120.400 -0.120 0.000 2.087 79 D HA -0.034 4.606 4.640 0.000 0.000 0.192 79 D C -0.666 175.505 176.300 -0.215 0.000 0.993 79 D CA 1.446 55.370 54.000 -0.126 0.000 0.828 79 D CB -1.334 39.409 40.800 -0.094 0.000 0.968 79 D HN 0.267 nan 8.370 nan 0.000 0.448 80 P HA -0.092 nan 4.420 nan 0.000 0.215 80 P C 2.005 178.926 177.300 -0.632 0.000 1.157 80 P CA 0.808 63.588 63.100 -0.533 0.000 0.863 80 P CB -0.031 31.447 31.700 -0.370 0.000 0.787 81 V N 0.203 119.954 119.914 -0.272 0.000 2.231 81 V HA -0.304 3.816 4.120 0.000 0.000 0.250 81 V C 2.645 178.629 176.094 -0.184 0.000 1.058 81 V CA 2.192 64.425 62.300 -0.111 0.000 1.022 81 V CB -1.067 30.685 31.823 -0.118 0.000 0.640 81 V HN 0.048 nan 8.190 nan 0.000 0.445 82 R N -0.868 119.476 120.500 -0.259 0.000 2.083 82 R HA -0.196 4.144 4.340 0.000 0.000 0.237 82 R C 2.551 178.649 176.300 -0.337 0.000 1.137 82 R CA 1.796 57.647 56.100 -0.415 0.000 0.951 82 R CB -0.333 29.799 30.300 -0.280 0.000 0.851 82 R HN 0.568 nan 8.270 nan 0.000 0.434 83 Q N -0.601 119.046 119.800 -0.256 0.000 1.998 83 Q HA -0.248 4.092 4.340 0.000 0.000 0.209 83 Q C 2.045 177.968 176.000 -0.129 0.000 1.002 83 Q CA 2.506 58.179 55.803 -0.215 0.000 0.858 83 Q CB -0.310 28.171 28.738 -0.429 0.000 0.932 83 Q HN 0.539 nan 8.270 nan 0.000 0.416 84 Y N -0.428 119.870 120.300 -0.003 0.000 2.365 84 Y HA 0.014 4.564 4.550 0.000 0.000 0.293 84 Y C 2.193 178.098 175.900 0.008 0.000 1.119 84 Y CA 0.177 58.286 58.100 0.014 0.000 1.203 84 Y CB -0.655 37.811 38.460 0.010 0.000 1.026 84 Y HN 0.003 nan 8.280 nan 0.000 0.549 85 L N -0.250 121.065 121.223 0.153 0.000 2.131 85 L HA -0.213 4.127 4.340 0.000 0.000 0.210 85 L C 2.423 179.328 176.870 0.058 0.000 1.092 85 L CA 1.372 56.248 54.840 0.060 0.000 0.759 85 L CB -0.665 41.368 42.059 -0.043 0.000 0.903 85 L HN 0.376 nan 8.230 nan 0.000 0.435 86 H N 0.049 119.145 119.070 0.043 0.000 2.326 86 H HA -0.144 4.412 4.556 0.000 0.000 0.301 86 H C 2.180 177.530 175.328 0.036 0.000 1.081 86 H CA 1.424 57.486 56.048 0.024 0.000 1.334 86 H CB 0.038 29.799 29.762 -0.000 0.000 1.385 86 H HN 0.338 nan 8.280 nan 0.000 0.504 87 E N -0.031 120.282 120.200 0.189 0.000 2.152 87 E HA -0.057 4.293 4.350 0.000 0.000 0.192 87 E C 2.243 178.909 176.600 0.109 0.000 0.983 87 E CA 0.582 57.060 56.400 0.130 0.000 0.818 87 E CB 0.018 29.797 29.700 0.131 0.000 0.758 87 E HN 0.382 nan 8.360 nan 0.000 0.467 88 I N -0.140 120.498 120.570 0.115 0.000 2.353 88 I HA -0.112 4.058 4.170 0.000 0.000 0.248 88 I C 2.408 178.567 176.117 0.070 0.000 1.119 88 I CA 1.061 62.411 61.300 0.083 0.000 1.417 88 I CB -0.405 37.642 38.000 0.077 0.000 1.078 88 I HN 0.134 nan 8.210 nan 0.000 0.421 89 G N -0.206 108.646 108.800 0.086 0.000 2.450 89 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 89 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 89 G C 1.667 176.604 174.900 0.062 0.000 1.130 89 G CA 0.526 45.674 45.100 0.079 0.000 0.760 89 G HN 0.401 nan 8.290 nan 0.000 0.557 90 Q N -0.997 118.841 119.800 0.064 0.000 2.402 90 Q HA 0.173 4.513 4.340 0.000 0.000 0.206 90 Q C 0.068 176.085 176.000 0.029 0.000 0.919 90 Q CA 0.342 56.169 55.803 0.041 0.000 0.923 90 Q CB 0.709 29.470 28.738 0.038 0.000 1.048 90 Q HN 0.379 nan 8.270 nan 0.000 0.515 91 V N 0.188 120.123 119.914 0.034 0.000 2.666 91 V HA 0.339 4.459 4.120 0.000 0.000 0.269 91 V C -2.743 173.359 176.094 0.013 0.000 0.926 91 V CA -1.700 60.607 62.300 0.012 0.000 1.035 91 V CB 0.298 32.123 31.823 0.003 0.000 1.099 91 V HN -0.023 nan 8.190 nan 0.000 0.519 92 P HA 0.436 nan 4.420 nan 0.000 0.276 92 P C -0.301 177.000 177.300 0.001 0.000 1.244 92 P CA -0.297 62.813 63.100 0.017 0.000 0.801 92 P CB 1.121 32.835 31.700 0.023 0.000 1.006 93 L N 1.726 122.951 121.223 0.003 0.000 2.312 93 L HA 0.318 4.658 4.340 0.000 0.000 0.281 93 L C 0.756 177.628 176.870 0.002 0.000 1.070 93 L CA -0.991 53.843 54.840 -0.010 0.000 0.805 93 L CB 0.690 42.741 42.059 -0.013 0.000 1.174 93 L HN 0.324 nan 8.230 nan 0.000 0.434 94 L N 2.457 123.678 121.223 -0.004 0.000 2.483 94 L HA -0.031 4.309 4.340 0.000 0.000 0.276 94 L C 1.498 178.378 176.870 0.018 0.000 1.213 94 L CA 0.469 55.313 54.840 0.007 0.000 0.843 94 L CB 1.024 43.085 42.059 0.002 0.000 1.107 94 L HN 0.706 nan 8.230 nan 0.000 0.487 95 T N 4.092 118.661 114.554 0.025 0.000 2.565 95 T HA -0.251 4.099 4.350 0.000 0.000 0.265 95 T C 1.424 176.150 174.700 0.043 0.000 1.082 95 T CA 2.512 64.634 62.100 0.036 0.000 1.173 95 T CB -0.237 68.652 68.868 0.036 0.000 0.864 95 T HN 0.539 nan 8.240 nan 0.000 0.425 96 L N -0.445 120.802 121.223 0.039 0.000 2.379 96 L HA 0.131 4.471 4.340 0.000 0.000 0.190 96 L C 2.785 179.680 176.870 0.041 0.000 1.111 96 L CA 0.224 55.093 54.840 0.049 0.000 0.820 96 L CB -0.526 41.562 42.059 0.047 0.000 1.046 96 L HN -0.001 nan 8.230 nan 0.000 0.485 97 E N 1.316 121.532 120.200 0.025 0.000 2.019 97 E HA -0.269 4.081 4.350 0.000 0.000 0.208 97 E C 1.918 178.519 176.600 0.002 0.000 1.030 97 E CA 1.711 58.119 56.400 0.014 0.000 0.856 97 E CB -0.547 29.156 29.700 0.004 0.000 0.781 97 E HN 0.419 nan 8.360 nan 0.000 0.471 98 E N 0.705 120.898 120.200 -0.010 0.000 2.097 98 E HA -0.195 4.155 4.350 0.000 0.000 0.196 98 E C 2.108 178.690 176.600 -0.029 0.000 1.000 98 E CA 1.381 57.762 56.400 -0.031 0.000 0.804 98 E CB -0.108 29.567 29.700 -0.042 0.000 0.740 98 E HN 0.377 nan 8.360 nan 0.000 0.454 99 E N 0.245 120.440 120.200 -0.008 0.000 2.106 99 E HA -0.140 4.210 4.350 0.000 0.000 0.192 99 E C 2.249 178.861 176.600 0.019 0.000 0.984 99 E CA 0.879 57.275 56.400 -0.008 0.000 0.806 99 E CB 0.032 29.746 29.700 0.023 0.000 0.750 99 E HN 0.096 nan 8.360 nan 0.000 0.458 100 V N 1.403 121.343 119.914 0.044 0.000 2.261 100 V HA -0.263 3.857 4.120 0.000 0.000 0.246 100 V C 2.300 178.378 176.094 -0.027 0.000 1.047 100 V CA 2.053 64.389 62.300 0.060 0.000 1.015 100 V CB -0.400 31.471 31.823 0.080 0.000 0.642 100 V HN 0.186 nan 8.190 nan 0.000 0.446 101 E N 0.180 120.360 120.200 -0.032 0.000 2.035 101 E HA -0.258 4.092 4.350 0.000 0.000 0.204 101 E C 2.092 178.640 176.600 -0.087 0.000 1.025 101 E CA 2.095 58.461 56.400 -0.058 0.000 0.835 101 E CB -0.430 29.243 29.700 -0.045 0.000 0.764 101 E HN 0.500 nan 8.360 nan 0.000 0.457 102 L N -0.166 121.014 121.223 -0.072 0.000 2.012 102 L HA -0.258 4.082 4.340 0.000 0.000 0.210 102 L C 2.555 179.361 176.870 -0.106 0.000 1.073 102 L CA 1.239 56.035 54.840 -0.072 0.000 0.748 102 L CB -0.725 41.294 42.059 -0.065 0.000 0.891 102 L HN 0.261 nan 8.230 nan 0.000 0.431 103 A N -0.023 122.734 122.820 -0.106 0.000 1.873 103 A HA -0.291 4.029 4.320 0.000 0.000 0.218 103 A C 2.445 179.809 177.584 -0.366 0.000 1.193 103 A CA 2.083 54.049 52.037 -0.119 0.000 0.629 103 A CB -0.726 18.302 19.000 0.047 0.000 0.826 103 A HN 0.328 nan 8.150 nan 0.000 0.447 104 R N -0.263 119.914 120.500 -0.537 0.000 2.103 104 R HA -0.174 4.166 4.340 0.000 0.000 0.242 104 R C 2.179 178.261 176.300 -0.362 0.000 1.142 104 R CA 1.945 57.605 56.100 -0.732 0.000 0.960 104 R CB -0.227 29.802 30.300 -0.451 0.000 0.858 104 R HN 0.582 nan 8.270 nan 0.000 0.439 105 K N -0.383 119.890 120.400 -0.213 0.000 2.097 105 K HA -0.072 4.248 4.320 0.000 0.000 0.205 105 K C 2.038 178.582 176.600 -0.093 0.000 1.050 105 K CA 1.330 57.545 56.287 -0.120 0.000 0.938 105 K CB -0.002 32.454 32.500 -0.073 0.000 0.718 105 K HN 0.049 nan 8.250 nan 0.000 0.442 106 V N 2.011 121.866 119.914 -0.098 0.000 2.295 106 V HA -0.224 3.896 4.120 0.000 0.000 0.246 106 V C 2.260 178.331 176.094 -0.039 0.000 1.049 106 V CA 1.700 63.968 62.300 -0.053 0.000 1.024 106 V CB -0.390 31.410 31.823 -0.038 0.000 0.648 106 V HN 0.307 nan 8.190 nan 0.000 0.447 107 E N -0.060 120.095 120.200 -0.075 0.000 2.031 107 E HA -0.267 4.083 4.350 0.000 0.000 0.193 107 E C 2.300 178.900 176.600 -0.001 0.000 0.994 107 E CA 1.498 57.886 56.400 -0.019 0.000 0.800 107 E CB -0.174 29.525 29.700 -0.003 0.000 0.752 107 E HN 0.559 nan 8.360 nan 0.000 0.447 108 E N 0.473 120.650 120.200 -0.038 0.000 2.160 108 E HA -0.140 4.210 4.350 0.000 0.000 0.195 108 E C 1.918 178.523 176.600 0.008 0.000 0.991 108 E CA 1.397 57.786 56.400 -0.018 0.000 0.810 108 E CB -0.696 28.969 29.700 -0.060 0.000 0.742 108 E HN 0.291 nan 8.360 nan 0.000 0.466 109 G N 0.846 109.647 108.800 0.002 0.000 2.459 109 G HA2 -0.328 3.632 3.960 0.000 0.000 0.217 109 G HA3 -0.328 3.632 3.960 0.000 0.000 0.217 109 G C 1.648 176.578 174.900 0.050 0.000 1.183 109 G CA 1.165 46.279 45.100 0.024 0.000 0.776 109 G HN 0.387 nan 8.290 nan 0.000 0.552 110 M N 0.248 119.873 119.600 0.043 0.000 2.115 110 M HA -0.130 4.350 4.480 0.000 0.000 0.258 110 M C 2.506 178.852 176.300 0.077 0.000 1.071 110 M CA 2.262 57.594 55.300 0.052 0.000 1.100 110 M CB -0.393 32.236 32.600 0.048 0.000 1.292 110 M HN 0.296 nan 8.290 nan 0.000 0.415 111 E N -0.008 120.246 120.200 0.090 0.000 2.171 111 E HA -0.233 4.117 4.350 0.000 0.000 0.197 111 E C 1.867 178.598 176.600 0.218 0.000 0.997 111 E CA 1.289 57.768 56.400 0.131 0.000 0.810 111 E CB -0.194 29.585 29.700 0.131 0.000 0.738 111 E HN 0.682 nan 8.360 nan 0.000 0.467 112 A N 1.370 124.325 122.820 0.225 0.000 1.832 112 A HA -0.163 4.157 4.320 0.000 0.000 0.214 112 A C 2.163 179.877 177.584 0.217 0.000 1.200 112 A CA 1.071 53.333 52.037 0.375 0.000 0.610 112 A CB -0.694 18.438 19.000 0.221 0.000 0.842 112 A HN 0.137 nan 8.150 nan 0.000 0.444 113 I N -0.161 120.481 120.570 0.120 0.000 2.185 113 I HA -0.363 3.807 4.170 0.000 0.000 0.246 113 I C 2.457 178.595 176.117 0.035 0.000 1.088 113 I CA 2.004 63.342 61.300 0.063 0.000 1.347 113 I CB -0.444 37.582 38.000 0.043 0.000 1.041 113 I HN 0.369 nan 8.210 nan 0.000 0.415 114 K N 0.799 121.224 120.400 0.041 0.000 2.025 114 K HA -0.132 4.188 4.320 0.000 0.000 0.207 114 K C 2.100 178.685 176.600 -0.026 0.000 1.049 114 K CA 1.070 57.366 56.287 0.014 0.000 0.933 114 K CB -0.136 32.381 32.500 0.028 0.000 0.714 114 K HN 0.251 nan 8.250 nan 0.000 0.438 115 K N 0.978 121.353 120.400 -0.042 0.000 2.209 115 K HA -0.086 4.234 4.320 0.000 0.000 0.204 115 K C 2.130 178.604 176.600 -0.210 0.000 1.048 115 K CA 0.948 57.126 56.287 -0.183 0.000 0.940 115 K CB -0.153 32.088 32.500 -0.432 0.000 0.729 115 K HN 0.184 nan 8.250 nan 0.000 0.451 116 L N 1.029 122.181 121.223 -0.118 0.000 2.056 116 L HA -0.160 4.180 4.340 0.000 0.000 0.207 116 L C 2.485 179.303 176.870 -0.087 0.000 1.078 116 L CA 1.239 56.024 54.840 -0.093 0.000 0.749 116 L CB -0.626 41.425 42.059 -0.014 0.000 0.901 116 L HN 0.129 nan 8.230 nan 0.000 0.433 117 S N -0.368 115.297 115.700 -0.059 0.000 2.382 117 S HA -0.193 4.277 4.470 0.000 0.000 0.228 117 S C 1.719 176.278 174.600 -0.068 0.000 1.027 117 S CA 1.148 59.318 58.200 -0.050 0.000 0.991 117 S CB -0.400 62.782 63.200 -0.030 0.000 0.823 117 S HN 0.445 nan 8.310 nan 0.000 0.469 118 E N 1.130 121.280 120.200 -0.084 0.000 2.058 118 E HA -0.105 4.245 4.350 0.000 0.000 0.194 118 E C 1.904 178.432 176.600 -0.120 0.000 0.997 118 E CA 1.445 57.790 56.400 -0.092 0.000 0.801 118 E CB -0.345 29.293 29.700 -0.103 0.000 0.746 118 E HN 0.595 nan 8.360 nan 0.000 0.450 119 I N 0.240 120.706 120.570 -0.173 0.000 3.030 119 I HA -0.089 4.081 4.170 0.000 0.000 0.270 119 I C 1.866 177.881 176.117 -0.170 0.000 1.211 119 I CA 0.730 61.893 61.300 -0.228 0.000 1.479 119 I CB 0.197 37.944 38.000 -0.420 0.000 1.105 119 I HN -0.008 nan 8.210 nan 0.000 0.447 120 T N -0.329 114.150 114.554 -0.124 0.000 3.040 120 T HA 0.208 4.558 4.350 0.000 0.000 0.252 120 T C 1.668 176.331 174.700 -0.062 0.000 1.064 120 T CA 0.708 62.757 62.100 -0.085 0.000 1.110 120 T CB 0.381 69.210 68.868 -0.065 0.000 0.921 120 T HN 0.490 nan 8.240 nan 0.000 0.480 121 G N 1.195 109.959 108.800 -0.060 0.000 2.162 121 G HA2 -0.209 3.751 3.960 0.000 0.000 0.260 121 G HA3 -0.209 3.751 3.960 0.000 0.000 0.260 121 G C -0.125 174.755 174.900 -0.033 0.000 0.976 121 G CA -0.187 44.887 45.100 -0.044 0.000 0.655 121 G HN 0.424 nan 8.290 nan 0.000 0.533 122 L N 1.302 122.504 121.223 -0.035 0.000 2.334 122 L HA 0.504 4.844 4.340 0.000 0.000 0.277 122 L C 0.319 177.177 176.870 -0.021 0.000 1.075 122 L CA -0.431 54.394 54.840 -0.025 0.000 0.804 122 L CB 1.003 43.048 42.059 -0.024 0.000 1.174 122 L HN 0.185 nan 8.230 nan 0.000 0.438 123 D N 4.725 125.116 120.400 -0.015 0.000 2.455 123 D HA 0.043 4.683 4.640 0.000 0.000 0.241 123 D C -1.630 174.665 176.300 -0.008 0.000 1.138 123 D CA -0.502 53.492 54.000 -0.010 0.000 0.877 123 D CB 0.476 41.271 40.800 -0.007 0.000 1.187 123 D HN 0.372 nan 8.370 nan 0.000 0.451 124 P HA -0.163 nan 4.420 nan 0.000 0.223 124 P C 0.496 177.798 177.300 0.003 0.000 1.144 124 P CA 0.881 63.982 63.100 0.000 0.000 0.783 124 P CB 0.146 31.849 31.700 0.005 0.000 0.771 125 D N -1.104 119.297 120.400 0.001 0.000 2.149 125 D HA -0.097 4.543 4.640 0.000 0.000 0.201 125 D C 1.634 177.934 176.300 -0.001 0.000 0.972 125 D CA 0.967 54.968 54.000 0.002 0.000 0.835 125 D CB -0.746 40.055 40.800 0.001 0.000 0.966 125 D HN 0.105 nan 8.370 nan 0.000 0.476 126 L N 1.184 122.405 121.223 -0.003 0.000 2.044 126 L HA -0.005 4.335 4.340 0.000 0.000 0.205 126 L C 2.660 179.527 176.870 -0.005 0.000 1.075 126 L CA 0.780 55.617 54.840 -0.005 0.000 0.747 126 L CB -0.976 41.078 42.059 -0.008 0.000 0.903 126 L HN 0.046 nan 8.230 nan 0.000 0.435 127 I N -0.854 119.714 120.570 -0.005 0.000 2.361 127 I HA -0.287 3.883 4.170 0.000 0.000 0.251 127 I C 2.687 178.805 176.117 0.002 0.000 1.133 127 I CA 0.998 62.297 61.300 -0.003 0.000 1.413 127 I CB -0.409 37.590 38.000 -0.002 0.000 1.073 127 I HN 0.322 nan 8.210 nan 0.000 0.424 128 R N 0.690 121.192 120.500 0.003 0.000 2.073 128 R HA -0.111 4.229 4.340 0.000 0.000 0.229 128 R C 2.208 178.509 176.300 0.001 0.000 1.120 128 R CA 0.974 57.077 56.100 0.005 0.000 0.967 128 R CB 0.129 30.433 30.300 0.006 0.000 0.862 128 R HN 0.248 nan 8.270 nan 0.000 0.436 129 E N -0.063 120.136 120.200 -0.000 0.000 2.152 129 E HA -0.096 4.254 4.350 0.000 0.000 0.192 129 E C 1.965 178.563 176.600 -0.003 0.000 0.983 129 E CA 0.857 57.256 56.400 -0.002 0.000 0.818 129 E CB 0.135 29.834 29.700 -0.002 0.000 0.758 129 E HN 0.168 nan 8.360 nan 0.000 0.467 130 V N 0.610 120.521 119.914 -0.004 0.000 2.488 130 V HA -0.125 3.995 4.120 0.000 0.000 0.246 130 V C 2.441 178.530 176.094 -0.008 0.000 1.046 130 V CA 0.853 63.150 62.300 -0.006 0.000 1.053 130 V CB -0.285 31.533 31.823 -0.008 0.000 0.679 130 V HN 0.045 nan 8.190 nan 0.000 0.458 131 V N -0.207 119.703 119.914 -0.007 0.000 2.667 131 V HA -0.122 3.998 4.120 0.000 0.000 0.252 131 V C 2.725 178.814 176.094 -0.009 0.000 1.065 131 V CA 1.473 63.768 62.300 -0.009 0.000 1.083 131 V CB -0.590 31.231 31.823 -0.003 0.000 0.692 131 V HN 0.441 nan 8.190 nan 0.000 0.468 132 R N 0.188 120.684 120.500 -0.007 0.000 2.062 132 R HA -0.033 4.307 4.340 0.000 0.000 0.231 132 R C 2.426 178.721 176.300 -0.008 0.000 1.136 132 R CA 1.540 57.635 56.100 -0.008 0.000 0.948 132 R CB -1.108 29.189 30.300 -0.005 0.000 0.845 132 R HN 0.505 nan 8.270 nan 0.000 0.430 133 A N 2.061 124.878 122.820 -0.005 0.000 1.873 133 A HA -0.194 4.126 4.320 0.000 0.000 0.218 133 A C 2.034 179.614 177.584 -0.006 0.000 1.193 133 A CA 1.643 53.678 52.037 -0.003 0.000 0.629 133 A CB -0.330 18.670 19.000 -0.000 0.000 0.826 133 A HN 0.112 nan 8.150 nan 0.000 0.447 134 K N -0.771 119.623 120.400 -0.009 0.000 2.209 134 K HA -0.002 4.318 4.320 0.000 0.000 0.204 134 K C 1.636 178.228 176.600 -0.013 0.000 1.048 134 K CA 0.765 57.045 56.287 -0.011 0.000 0.940 134 K CB -0.331 32.159 32.500 -0.016 0.000 0.729 134 K HN 0.497 nan 8.250 nan 0.000 0.451 135 I N 0.605 121.166 120.570 -0.015 0.000 3.339 135 I HA -0.067 4.103 4.170 0.000 0.000 0.285 135 I C 1.477 177.579 176.117 -0.026 0.000 1.201 135 I CA 0.589 61.877 61.300 -0.020 0.000 1.434 135 I CB -0.017 37.969 38.000 -0.023 0.000 1.152 135 I HN -0.048 nan 8.210 nan 0.000 0.443 136 L N -1.098 120.112 121.223 -0.021 0.000 2.408 136 L HA 0.576 4.916 4.340 0.000 0.000 0.215 136 L C 0.770 177.632 176.870 -0.013 0.000 1.081 136 L CA 0.391 55.218 54.840 -0.022 0.000 0.840 136 L CB -0.908 41.140 42.059 -0.019 0.000 1.002 136 L HN 0.042 nan 8.230 nan 0.000 0.468 137 G N -1.068 107.728 108.800 -0.007 0.000 2.556 137 G HA2 0.495 4.455 3.960 0.000 0.000 0.294 137 G HA3 0.495 4.455 3.960 0.000 0.000 0.294 137 G C -0.993 173.908 174.900 0.002 0.000 1.516 137 G CA -0.025 45.074 45.100 -0.002 0.000 0.824 137 G HN 0.112 nan 8.290 nan 0.000 0.535 138 S N -0.029 115.673 115.700 0.003 0.000 2.562 138 S HA 0.452 4.922 4.470 0.000 0.000 0.256 138 S C 2.242 176.851 174.600 0.014 0.000 1.248 138 S CA 0.278 58.481 58.200 0.005 0.000 0.988 138 S CB 0.510 63.711 63.200 0.002 0.000 1.035 138 S HN 1.631 nan 8.310 nan 0.000 0.548 139 A N 1.008 123.838 122.820 0.018 0.000 2.024 139 A HA -0.187 4.133 4.320 0.000 0.000 0.220 139 A C 2.166 179.780 177.584 0.051 0.000 1.164 139 A CA 1.726 53.784 52.037 0.035 0.000 0.643 139 A CB -0.840 18.179 19.000 0.031 0.000 0.806 139 A HN 0.792 nan 8.150 nan 0.000 0.451 140 R N -0.771 119.742 120.500 0.023 0.000 2.083 140 R HA -0.083 4.257 4.340 0.000 0.000 0.237 140 R C 1.833 178.159 176.300 0.043 0.000 1.137 140 R CA 1.556 57.665 56.100 0.015 0.000 0.951 140 R CB -1.226 29.072 30.300 -0.004 0.000 0.851 140 R HN 0.290 nan 8.270 nan 0.000 0.434 141 V N 1.156 121.091 119.914 0.034 0.000 2.809 141 V HA -0.060 4.060 4.120 0.000 0.000 0.256 141 V C 2.176 178.296 176.094 0.043 0.000 1.080 141 V CA 1.307 63.627 62.300 0.033 0.000 1.102 141 V CB -0.343 31.491 31.823 0.018 0.000 0.705 141 V HN 0.303 nan 8.190 nan 0.000 0.475 142 R N -1.377 119.154 120.500 0.052 0.000 2.112 142 R HA -0.029 4.311 4.340 0.000 0.000 0.216 142 R C 2.327 178.663 176.300 0.060 0.000 1.080 142 R CA 1.051 57.177 56.100 0.044 0.000 0.996 142 R CB -0.466 29.854 30.300 0.033 0.000 0.902 142 R HN 0.626 nan 8.270 nan 0.000 0.449 143 H N 1.276 120.345 119.070 -0.001 0.000 2.299 143 H HA -0.021 4.535 4.556 0.000 0.000 0.302 143 H C 1.905 177.234 175.328 0.001 0.000 1.078 143 H CA 1.676 57.724 56.048 -0.000 0.000 1.323 143 H CB 0.048 29.810 29.762 -0.000 0.000 1.381 143 H HN 0.080 nan 8.280 nan 0.000 0.498 144 I N 0.541 121.273 120.570 0.270 0.000 2.235 144 I HA -0.113 4.057 4.170 0.000 0.000 0.241 144 I C -0.285 175.877 176.117 0.076 0.000 1.085 144 I CA 0.484 61.897 61.300 0.188 0.000 1.378 144 I CB -1.325 36.745 38.000 0.116 0.000 1.076 144 I HN 0.247 nan 8.210 nan 0.000 0.415 145 P HA -0.113 nan 4.420 nan 0.000 0.212 145 P C 0.601 177.906 177.300 0.009 0.000 1.178 145 P CA 1.152 64.268 63.100 0.026 0.000 0.915 145 P CB -0.227 31.487 31.700 0.024 0.000 0.788 146 G N -0.793 108.007 108.800 -0.001 0.000 2.329 146 G HA2 0.340 4.300 3.960 0.000 0.000 0.309 146 G HA3 0.340 4.300 3.960 0.000 0.000 0.309 146 G C 0.666 175.534 174.900 -0.054 0.000 1.110 146 G CA -0.481 44.607 45.100 -0.020 0.000 0.923 146 G HN 0.036 nan 8.290 nan 0.000 0.430 147 L N 1.127 122.311 121.223 -0.066 0.000 1.958 147 L HA -0.034 4.306 4.340 0.000 0.000 0.238 147 L C 1.429 178.173 176.870 -0.210 0.000 1.092 147 L CA 1.442 56.207 54.840 -0.125 0.000 0.826 147 L CB -0.138 41.871 42.059 -0.084 0.000 0.909 147 L HN 0.461 nan 8.230 nan 0.000 0.436 148 K N -0.713 119.596 120.400 -0.150 0.000 2.739 148 K HA 0.093 4.413 4.320 0.000 0.000 0.288 148 K C -0.275 176.276 176.600 -0.081 0.000 1.142 148 K CA -0.060 56.136 56.287 -0.152 0.000 1.060 148 K CB 1.272 33.652 32.500 -0.200 0.000 1.338 148 K HN 0.120 nan 8.250 nan 0.000 0.514 149 E N 1.171 121.336 120.200 -0.058 0.000 2.444 149 E HA 0.021 4.371 4.350 0.000 0.000 0.209 149 E C -0.386 176.198 176.600 -0.027 0.000 0.806 149 E CA 0.546 56.924 56.400 -0.036 0.000 1.240 149 E CB 1.038 30.721 29.700 -0.028 0.000 1.238 149 E HN 0.508 nan 8.360 nan 0.000 0.591 150 T N 1.827 116.365 114.554 -0.027 0.000 2.727 150 T HA 0.376 4.726 4.350 0.000 0.000 0.298 150 T C 0.391 175.085 174.700 -0.011 0.000 0.942 150 T CA -0.412 61.679 62.100 -0.015 0.000 0.997 150 T CB -0.278 68.584 68.868 -0.010 0.000 0.917 150 T HN 0.001 nan 8.240 nan 0.000 0.487 151 L N 5.901 127.122 121.223 -0.005 0.000 2.667 151 L HA 0.009 4.349 4.340 0.000 0.000 0.278 151 L C 1.725 178.605 176.870 0.016 0.000 1.217 151 L CA -0.331 54.512 54.840 0.005 0.000 0.935 151 L CB 0.267 42.329 42.059 0.006 0.000 1.193 151 L HN 0.741 nan 8.230 nan 0.000 0.493 152 D N 3.937 124.359 120.400 0.036 0.000 2.157 152 D HA -0.178 4.462 4.640 0.000 0.000 0.191 152 D C -0.716 175.603 176.300 0.032 0.000 1.004 152 D CA 2.047 56.078 54.000 0.052 0.000 0.854 152 D CB -0.650 40.206 40.800 0.092 0.000 0.936 152 D HN 0.538 nan 8.370 nan 0.000 0.446 153 P HA 0.045 nan 4.420 nan 0.000 0.200 153 P C 1.481 178.787 177.300 0.010 0.000 1.109 153 P CA 0.644 63.753 63.100 0.016 0.000 0.908 153 P CB 0.246 31.955 31.700 0.015 0.000 0.746 154 K N 0.088 120.494 120.400 0.009 0.000 2.052 154 K HA -0.145 4.175 4.320 0.000 0.000 0.215 154 K C 2.184 178.786 176.600 0.003 0.000 1.053 154 K CA 2.594 58.885 56.287 0.005 0.000 0.934 154 K CB -1.483 31.020 32.500 0.005 0.000 0.717 154 K HN 0.069 nan 8.250 nan 0.000 0.450 155 T N 0.412 114.967 114.554 0.003 0.000 2.555 155 T HA -0.177 4.173 4.350 0.000 0.000 0.264 155 T C 1.809 176.508 174.700 -0.001 0.000 1.083 155 T CA 2.609 64.709 62.100 -0.000 0.000 1.179 155 T CB -0.640 68.228 68.868 -0.001 0.000 0.863 155 T HN 0.198 nan 8.240 nan 0.000 0.412 156 V N 0.850 120.764 119.914 -0.000 0.000 2.380 156 V HA -0.186 3.934 4.120 0.000 0.000 0.251 156 V C 2.363 178.454 176.094 -0.004 0.000 1.063 156 V CA 1.796 64.094 62.300 -0.002 0.000 1.055 156 V CB -0.807 31.017 31.823 0.001 0.000 0.657 156 V HN 0.327 nan 8.190 nan 0.000 0.455 157 E N 0.703 120.902 120.200 -0.002 0.000 2.051 157 E HA -0.228 4.122 4.350 0.000 0.000 0.192 157 E C 2.285 178.883 176.600 -0.004 0.000 0.991 157 E CA 1.940 58.338 56.400 -0.003 0.000 0.799 157 E CB -0.276 29.424 29.700 -0.000 0.000 0.748 157 E HN 0.838 nan 8.360 nan 0.000 0.449 158 E N 0.482 120.680 120.200 -0.004 0.000 2.097 158 E HA -0.196 4.154 4.350 0.000 0.000 0.196 158 E C 2.244 178.839 176.600 -0.007 0.000 1.000 158 E CA 1.244 57.641 56.400 -0.005 0.000 0.804 158 E CB -0.302 29.395 29.700 -0.005 0.000 0.740 158 E HN 0.308 nan 8.360 nan 0.000 0.454 159 I N 1.536 122.101 120.570 -0.008 0.000 2.286 159 I HA -0.246 3.924 4.170 0.000 0.000 0.248 159 I C 1.770 177.879 176.117 -0.013 0.000 1.115 159 I CA 1.023 62.317 61.300 -0.011 0.000 1.392 159 I CB -0.318 37.675 38.000 -0.010 0.000 1.065 159 I HN 0.033 nan 8.210 nan 0.000 0.418 160 D N 0.513 120.905 120.400 -0.013 0.000 2.224 160 D HA -0.137 4.503 4.640 0.000 0.000 0.205 160 D C 2.191 178.481 176.300 -0.015 0.000 0.965 160 D CA 0.930 54.919 54.000 -0.018 0.000 0.852 160 D CB -0.070 40.719 40.800 -0.018 0.000 0.947 160 D HN 0.508 nan 8.370 nan 0.000 0.494 161 Q N 0.713 120.507 119.800 -0.009 0.000 2.046 161 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 161 Q C 2.090 178.089 176.000 -0.002 0.000 0.975 161 Q CA 0.986 56.787 55.803 -0.004 0.000 0.836 161 Q CB 0.115 28.851 28.738 -0.002 0.000 0.896 161 Q HN 0.250 nan 8.270 nan 0.000 0.428 162 K N 0.509 120.906 120.400 -0.005 0.000 2.097 162 K HA -0.113 4.207 4.320 0.000 0.000 0.206 162 K C 2.075 178.675 176.600 -0.000 0.000 1.049 162 K CA 0.874 57.158 56.287 -0.005 0.000 0.933 162 K CB -0.143 32.349 32.500 -0.014 0.000 0.717 162 K HN 0.173 nan 8.250 nan 0.000 0.442 163 L N 1.362 122.582 121.223 -0.005 0.000 2.083 163 L HA -0.182 4.158 4.340 0.000 0.000 0.209 163 L C 2.581 179.457 176.870 0.010 0.000 1.083 163 L CA 1.271 56.111 54.840 -0.001 0.000 0.752 163 L CB -0.263 41.785 42.059 -0.020 0.000 0.899 163 L HN 0.152 nan 8.230 nan 0.000 0.433 164 K N -0.385 120.017 120.400 0.002 0.000 2.025 164 K HA -0.096 4.224 4.320 0.000 0.000 0.207 164 K C 2.219 178.843 176.600 0.039 0.000 1.049 164 K CA 1.532 57.827 56.287 0.013 0.000 0.933 164 K CB -0.113 32.391 32.500 0.007 0.000 0.714 164 K HN 0.222 nan 8.250 nan 0.000 0.438 165 S N 1.494 117.215 115.700 0.034 0.000 2.419 165 S HA -0.088 4.382 4.470 0.000 0.000 0.235 165 S C 0.918 175.564 174.600 0.076 0.000 1.019 165 S CA 0.501 58.727 58.200 0.043 0.000 0.982 165 S CB -0.247 62.969 63.200 0.028 0.000 0.789 165 S HN 0.230 nan 8.310 nan 0.000 0.490 166 L N 3.130 124.411 121.223 0.096 0.000 2.698 166 L HA 0.078 4.418 4.340 0.000 0.000 0.272 166 L C -2.118 174.856 176.870 0.173 0.000 1.154 166 L CA -1.371 53.586 54.840 0.196 0.000 0.964 166 L CB -0.324 41.854 42.059 0.199 0.000 1.272 166 L HN 0.018 nan 8.230 nan 0.000 0.483 167 P HA -0.048 nan 4.420 nan 0.000 0.276 167 P C 0.607 177.909 177.300 0.004 0.000 1.264 167 P CA -0.204 62.923 63.100 0.046 0.000 0.815 167 P CB 0.474 32.178 31.700 0.007 0.000 1.121 168 K N 0.119 120.514 120.400 -0.009 0.000 2.117 168 K HA -0.294 4.026 4.320 0.000 0.000 0.215 168 K C 1.709 178.294 176.600 -0.024 0.000 1.053 168 K CA 2.228 58.511 56.287 -0.007 0.000 0.935 168 K CB -0.555 31.933 32.500 -0.021 0.000 0.719 168 K HN 0.467 nan 8.250 nan 0.000 0.460 169 E N 0.058 120.178 120.200 -0.132 0.000 2.007 169 E HA -0.160 4.190 4.350 0.000 0.000 0.194 169 E C 2.087 178.675 176.600 -0.020 0.000 0.999 169 E CA 1.506 57.804 56.400 -0.169 0.000 0.811 169 E CB -0.209 29.239 29.700 -0.419 0.000 0.762 169 E HN 0.488 nan 8.360 nan 0.000 0.450 170 H N -0.088 119.078 119.070 0.160 0.000 2.512 170 H HA 0.126 4.682 4.556 0.000 0.000 0.279 170 H C 1.826 177.291 175.328 0.228 0.000 0.999 170 H CA 1.046 57.196 56.048 0.170 0.000 1.283 170 H CB 0.017 29.777 29.762 -0.002 0.000 1.421 170 H HN -0.017 nan 8.280 nan 0.000 0.554 171 K N 2.207 122.755 120.400 0.247 0.000 2.103 171 K HA -0.126 4.194 4.320 0.000 0.000 0.207 171 K C 2.294 179.071 176.600 0.294 0.000 1.048 171 K CA 0.920 57.342 56.287 0.224 0.000 0.930 171 K CB -0.104 32.513 32.500 0.195 0.000 0.716 171 K HN 0.063 nan 8.250 nan 0.000 0.444 172 R N -0.966 119.688 120.500 0.257 0.000 2.096 172 R HA -0.203 4.137 4.340 0.000 0.000 0.240 172 R C 2.036 178.407 176.300 0.119 0.000 1.139 172 R CA 2.158 58.350 56.100 0.153 0.000 0.952 172 R CB -0.453 29.868 30.300 0.034 0.000 0.854 172 R HN 0.324 nan 8.270 nan 0.000 0.436 173 Y N 0.456 120.814 120.300 0.096 0.000 2.224 173 Y HA -0.215 4.335 4.550 0.000 0.000 0.289 173 Y C 2.255 178.189 175.900 0.058 0.000 1.146 173 Y CA 1.059 59.203 58.100 0.073 0.000 1.182 173 Y CB -0.391 38.113 38.460 0.073 0.000 0.983 173 Y HN 0.122 nan 8.280 nan 0.000 0.524 174 L N -0.440 120.908 121.223 0.209 0.000 1.955 174 L HA -0.323 4.017 4.340 0.000 0.000 0.213 174 L C 2.431 179.310 176.870 0.015 0.000 1.072 174 L CA 1.973 56.849 54.840 0.061 0.000 0.755 174 L CB -0.632 41.409 42.059 -0.030 0.000 0.888 174 L HN 0.380 nan 8.230 nan 0.000 0.432 175 H N -0.708 118.389 119.070 0.045 0.000 2.422 175 H HA -0.184 4.372 4.556 0.000 0.000 0.298 175 H C 2.205 177.532 175.328 -0.001 0.000 1.098 175 H CA 1.871 57.928 56.048 0.016 0.000 1.315 175 H CB 0.088 29.853 29.762 0.005 0.000 1.382 175 H HN 0.359 nan 8.280 nan 0.000 0.523 176 I N 0.532 121.165 120.570 0.106 0.000 2.333 176 I HA -0.131 4.039 4.170 0.000 0.000 0.246 176 I C 2.694 178.827 176.117 0.028 0.000 1.106 176 I CA 0.949 62.266 61.300 0.029 0.000 1.411 176 I CB -0.400 37.571 38.000 -0.048 0.000 1.082 176 I HN 0.121 nan 8.210 nan 0.000 0.420 177 A N 0.676 123.524 122.820 0.046 0.000 1.873 177 A HA -0.256 4.064 4.320 0.000 0.000 0.218 177 A C 2.447 180.042 177.584 0.019 0.000 1.193 177 A CA 1.872 53.932 52.037 0.038 0.000 0.629 177 A CB -0.647 18.383 19.000 0.050 0.000 0.826 177 A HN 0.330 nan 8.150 nan 0.000 0.447 178 R N -0.668 119.841 120.500 0.015 0.000 2.070 178 R HA -0.117 4.223 4.340 0.000 0.000 0.233 178 R C 2.035 178.341 176.300 0.010 0.000 1.137 178 R CA 1.383 57.487 56.100 0.006 0.000 0.945 178 R CB -0.542 29.758 30.300 -0.001 0.000 0.845 178 R HN 0.526 nan 8.270 nan 0.000 0.430 179 E N 0.162 120.376 120.200 0.024 0.000 2.160 179 E HA -0.126 4.224 4.350 0.000 0.000 0.195 179 E C 2.076 178.681 176.600 0.008 0.000 0.991 179 E CA 1.362 57.775 56.400 0.021 0.000 0.810 179 E CB -0.368 29.348 29.700 0.026 0.000 0.742 179 E HN 0.517 nan 8.360 nan 0.000 0.466 180 G N 1.569 110.369 108.800 0.001 0.000 2.433 180 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 180 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 180 G C 1.517 176.411 174.900 -0.010 0.000 1.186 180 G CA 0.528 45.621 45.100 -0.011 0.000 0.779 180 G HN 0.162 nan 8.290 nan 0.000 0.543 181 E N 0.968 121.163 120.200 -0.008 0.000 2.114 181 E HA -0.191 4.159 4.350 0.000 0.000 0.199 181 E C 2.881 179.464 176.600 -0.029 0.000 1.008 181 E CA 1.288 57.679 56.400 -0.015 0.000 0.810 181 E CB -0.490 29.203 29.700 -0.012 0.000 0.739 181 E HN 0.294 nan 8.360 nan 0.000 0.456 182 A N 1.142 123.945 122.820 -0.028 0.000 1.865 182 A HA -0.151 4.169 4.320 0.000 0.000 0.217 182 A C 2.484 180.044 177.584 -0.039 0.000 1.191 182 A CA 2.649 54.652 52.037 -0.056 0.000 0.623 182 A CB -0.914 18.071 19.000 -0.025 0.000 0.826 182 A HN 0.344 nan 8.150 nan 0.000 0.444 183 A N -0.389 122.447 122.820 0.027 0.000 1.917 183 A HA -0.237 4.083 4.320 0.000 0.000 0.219 183 A C 2.267 179.871 177.584 0.032 0.000 1.182 183 A CA 1.967 54.044 52.037 0.067 0.000 0.633 183 A CB -0.633 18.375 19.000 0.013 0.000 0.819 183 A HN 0.571 nan 8.150 nan 0.000 0.448 184 R N -0.627 119.865 120.500 -0.013 0.000 2.132 184 R HA -0.226 4.114 4.340 0.000 0.000 0.233 184 R C 2.341 178.622 176.300 -0.032 0.000 1.125 184 R CA 2.156 58.237 56.100 -0.032 0.000 0.914 184 R CB -0.576 29.708 30.300 -0.026 0.000 0.845 184 R HN 0.643 nan 8.270 nan 0.000 0.431 185 Q N -0.662 119.112 119.800 -0.045 0.000 2.173 185 Q HA -0.227 4.113 4.340 0.000 0.000 0.208 185 Q C 2.148 178.130 176.000 -0.030 0.000 0.989 185 Q CA 1.543 57.311 55.803 -0.058 0.000 0.872 185 Q CB -0.394 28.279 28.738 -0.108 0.000 0.909 185 Q HN 0.560 nan 8.270 nan 0.000 0.420 186 H N 0.341 119.390 119.070 -0.034 0.000 2.321 186 H HA -0.046 4.510 4.556 0.000 0.000 0.300 186 H C 2.152 177.448 175.328 -0.055 0.000 1.087 186 H CA 0.944 56.971 56.048 -0.034 0.000 1.319 186 H CB -0.337 29.405 29.762 -0.034 0.000 1.379 186 H HN 0.177 nan 8.280 nan 0.000 0.501 187 L N 0.174 121.421 121.223 0.040 0.000 2.131 187 L HA -0.154 4.186 4.340 0.000 0.000 0.210 187 L C 2.325 179.142 176.870 -0.088 0.000 1.092 187 L CA 0.715 55.504 54.840 -0.086 0.000 0.759 187 L CB -0.195 41.729 42.059 -0.224 0.000 0.903 187 L HN 0.204 nan 8.230 nan 0.000 0.435 188 I N -0.834 119.707 120.570 -0.048 0.000 2.315 188 I HA -0.258 3.912 4.170 0.000 0.000 0.248 188 I C 2.389 178.517 176.117 0.019 0.000 1.117 188 I CA 1.061 62.352 61.300 -0.014 0.000 1.404 188 I CB -0.314 37.684 38.000 -0.005 0.000 1.071 188 I HN 0.298 nan 8.210 nan 0.000 0.419 189 E N 1.278 121.505 120.200 0.044 0.000 2.017 189 E HA -0.226 4.124 4.350 0.000 0.000 0.193 189 E C 2.407 179.045 176.600 0.062 0.000 0.997 189 E CA 1.470 57.913 56.400 0.070 0.000 0.804 189 E CB -0.272 29.496 29.700 0.113 0.000 0.757 189 E HN 0.481 nan 8.360 nan 0.000 0.448 190 A N 2.162 125.017 122.820 0.057 0.000 1.927 190 A HA -0.181 4.139 4.320 0.000 0.000 0.220 190 A C 1.532 179.139 177.584 0.038 0.000 1.185 190 A CA 1.350 53.412 52.037 0.041 0.000 0.639 190 A CB -0.389 18.622 19.000 0.018 0.000 0.820 190 A HN 0.131 nan 8.150 nan 0.000 0.451 191 N N -0.160 118.564 118.700 0.040 0.000 2.994 191 N HA 0.264 5.004 4.740 0.000 0.000 0.306 191 N C 0.427 175.954 175.510 0.028 0.000 1.348 191 N CA 0.067 53.157 53.050 0.067 0.000 1.109 191 N CB 0.710 39.294 38.487 0.162 0.000 1.415 191 N HN 0.500 nan 8.380 nan 0.000 0.529 192 L N -0.371 120.838 121.223 -0.023 0.000 2.515 192 L HA 0.193 4.533 4.340 0.000 0.000 0.223 192 L C 2.289 179.063 176.870 -0.159 0.000 1.079 192 L CA 0.270 55.029 54.840 -0.136 0.000 0.857 192 L CB 0.287 42.211 42.059 -0.224 0.000 1.050 192 L HN 0.051 nan 8.230 nan 0.000 0.476 193 R N -0.491 119.975 120.500 -0.058 0.000 2.115 193 R HA -0.120 4.220 4.340 0.000 0.000 0.226 193 R C 2.095 178.384 176.300 -0.018 0.000 1.100 193 R CA 0.909 56.994 56.100 -0.025 0.000 0.980 193 R CB -0.054 30.258 30.300 0.019 0.000 0.875 193 R HN 0.223 nan 8.270 nan 0.000 0.445 194 L N 0.469 121.687 121.223 -0.008 0.000 2.017 194 L HA -0.151 4.189 4.340 0.000 0.000 0.208 194 L C 2.029 178.879 176.870 -0.033 0.000 1.073 194 L CA 1.643 56.481 54.840 -0.003 0.000 0.745 194 L CB -0.805 41.272 42.059 0.030 0.000 0.894 194 L HN 0.111 nan 8.230 nan 0.000 0.432 195 V N -0.616 119.267 119.914 -0.052 0.000 2.233 195 V HA -0.290 3.830 4.120 0.000 0.000 0.247 195 V C 2.677 178.734 176.094 -0.061 0.000 1.050 195 V CA 1.735 63.989 62.300 -0.076 0.000 1.010 195 V CB -0.711 31.054 31.823 -0.097 0.000 0.637 195 V HN 0.266 nan 8.190 nan 0.000 0.444 196 V N 1.373 121.261 119.914 -0.043 0.000 2.324 196 V HA -0.286 3.834 4.120 0.000 0.000 0.250 196 V C 2.682 178.831 176.094 0.092 0.000 1.060 196 V CA 2.404 64.751 62.300 0.078 0.000 1.042 196 V CB -1.239 30.625 31.823 0.067 0.000 0.650 196 V HN 0.760 nan 8.190 nan 0.000 0.450 197 S N 0.142 115.861 115.700 0.031 0.000 2.368 197 S HA -0.133 4.337 4.470 0.000 0.000 0.225 197 S C 1.922 176.503 174.600 -0.031 0.000 1.030 197 S CA 1.650 59.863 58.200 0.022 0.000 0.999 197 S CB -0.577 62.629 63.200 0.010 0.000 0.844 197 S HN 0.547 nan 8.310 nan 0.000 0.459 198 I N 2.587 123.107 120.570 -0.083 0.000 2.110 198 I HA -0.122 4.048 4.170 0.000 0.000 0.236 198 I C 3.112 179.074 176.117 -0.258 0.000 1.068 198 I CA 1.145 62.336 61.300 -0.181 0.000 1.333 198 I CB -0.903 36.961 38.000 -0.228 0.000 1.054 198 I HN 0.387 nan 8.210 nan 0.000 0.402 199 A N 0.737 123.417 122.820 -0.234 0.000 2.042 199 A HA -0.321 3.999 4.320 0.000 0.000 0.222 199 A C 2.189 179.567 177.584 -0.343 0.000 1.167 199 A CA 2.246 54.132 52.037 -0.251 0.000 0.649 199 A CB -0.621 18.314 19.000 -0.107 0.000 0.809 199 A HN 0.344 nan 8.150 nan 0.000 0.457 200 K N 0.224 120.462 120.400 -0.270 0.000 2.103 200 K HA -0.114 4.206 4.320 0.000 0.000 0.207 200 K C 1.739 178.186 176.600 -0.254 0.000 1.048 200 K CA 2.007 58.081 56.287 -0.356 0.000 0.930 200 K CB -0.198 32.291 32.500 -0.019 0.000 0.716 200 K HN 0.520 nan 8.250 nan 0.000 0.444 201 K N -1.145 119.199 120.400 -0.092 0.000 2.361 201 K HA -0.007 4.313 4.320 0.000 0.000 0.196 201 K C 0.190 176.900 176.600 0.184 0.000 1.039 201 K CA 0.347 56.663 56.287 0.048 0.000 1.001 201 K CB 0.215 32.785 32.500 0.116 0.000 0.795 201 K HN 0.094 nan 8.250 nan 0.000 0.495 202 Y N 1.139 121.324 120.300 -0.191 0.000 2.882 202 Y HA 0.110 4.660 4.550 0.000 0.000 0.361 202 Y C 1.507 177.291 175.900 -0.194 0.000 1.058 202 Y CA -0.426 57.576 58.100 -0.164 0.000 1.575 202 Y CB -0.675 37.699 38.460 -0.142 0.000 1.383 202 Y HN -0.037 nan 8.280 nan 0.000 0.515 203 T N -0.596 113.903 114.554 -0.092 0.000 2.623 203 T HA -0.103 4.247 4.350 0.000 0.000 0.254 203 T C 1.982 176.632 174.700 -0.083 0.000 1.075 203 T CA 1.636 63.635 62.100 -0.168 0.000 1.177 203 T CB -0.503 68.243 68.868 -0.203 0.000 0.869 203 T HN 0.559 nan 8.240 nan 0.000 0.403 204 G N 1.329 110.089 108.800 -0.066 0.000 3.318 204 G HA2 -0.008 3.952 3.960 0.000 0.000 0.230 204 G HA3 -0.008 3.952 3.960 0.000 0.000 0.230 204 G C 1.201 176.070 174.900 -0.052 0.000 1.317 204 G CA -0.276 44.796 45.100 -0.047 0.000 1.197 204 G HN 0.387 nan 8.290 nan 0.000 0.514 205 R N -0.340 120.127 120.500 -0.056 0.000 2.246 205 R HA 0.147 4.487 4.340 0.000 0.000 0.199 205 R C 1.630 177.908 176.300 -0.037 0.000 0.984 205 R CA 0.705 56.768 56.100 -0.061 0.000 1.015 205 R CB 0.455 30.713 30.300 -0.070 0.000 0.930 205 R HN 0.423 nan 8.270 nan 0.000 0.475 206 G N 0.584 109.371 108.800 -0.022 0.000 2.173 206 G HA2 -0.119 3.841 3.960 0.000 0.000 0.142 206 G HA3 -0.119 3.841 3.960 0.000 0.000 0.142 206 G C -0.280 174.622 174.900 0.003 0.000 1.019 206 G CA -0.681 44.414 45.100 -0.010 0.000 0.699 206 G HN 0.075 nan 8.290 nan 0.000 0.495 207 L N 1.474 122.701 121.223 0.007 0.000 2.370 207 L HA 0.628 4.968 4.340 0.000 0.000 0.266 207 L C 0.452 177.348 176.870 0.042 0.000 1.002 207 L CA -0.935 53.919 54.840 0.023 0.000 0.818 207 L CB 2.121 44.194 42.059 0.023 0.000 1.325 207 L HN 0.160 nan 8.230 nan 0.000 0.418 208 S N 1.537 117.276 115.700 0.065 0.000 2.562 208 S HA 0.077 4.548 4.470 0.000 0.000 0.281 208 S C 0.865 175.568 174.600 0.171 0.000 1.333 208 S CA -0.347 57.917 58.200 0.107 0.000 1.052 208 S CB 0.667 63.923 63.200 0.094 0.000 0.884 208 S HN 0.573 nan 8.310 nan 0.000 0.506 209 F N 1.586 121.553 119.950 0.028 0.000 2.120 209 F HA -0.209 4.318 4.527 0.000 0.000 0.300 209 F C 1.768 177.590 175.800 0.036 0.000 1.095 209 F CA 1.356 59.374 58.000 0.031 0.000 1.249 209 F CB -0.061 38.959 39.000 0.032 0.000 0.995 209 F HN 0.516 nan 8.300 nan 0.000 0.480 210 L N -0.258 121.155 121.223 0.316 0.000 2.093 210 L HA -0.236 4.104 4.340 0.000 0.000 0.208 210 L C 2.045 179.011 176.870 0.161 0.000 1.085 210 L CA 1.165 56.122 54.840 0.195 0.000 0.755 210 L CB -0.686 41.436 42.059 0.104 0.000 0.904 210 L HN 0.092 nan 8.230 nan 0.000 0.435 211 D N -0.022 120.457 120.400 0.132 0.000 2.117 211 D HA -0.177 4.463 4.640 0.000 0.000 0.197 211 D C 2.268 178.616 176.300 0.081 0.000 0.987 211 D CA 1.157 55.211 54.000 0.089 0.000 0.829 211 D CB -0.073 40.769 40.800 0.069 0.000 0.961 211 D HN 0.185 nan 8.370 nan 0.000 0.460 212 L N 0.670 121.949 121.223 0.094 0.000 2.017 212 L HA -0.131 4.209 4.340 0.000 0.000 0.208 212 L C 2.488 179.389 176.870 0.051 0.000 1.073 212 L CA 0.967 55.836 54.840 0.049 0.000 0.745 212 L CB -0.159 41.901 42.059 0.001 0.000 0.894 212 L HN 0.001 nan 8.230 nan 0.000 0.432 213 I N -1.204 119.450 120.570 0.140 0.000 2.226 213 I HA -0.315 3.855 4.170 0.000 0.000 0.245 213 I C 2.540 178.681 176.117 0.040 0.000 1.100 213 I CA 0.921 62.285 61.300 0.107 0.000 1.374 213 I CB -0.280 37.831 38.000 0.185 0.000 1.057 213 I HN 0.390 nan 8.210 nan 0.000 0.413 214 Q N 0.555 120.395 119.800 0.067 0.000 2.061 214 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 214 Q C 2.108 178.122 176.000 0.024 0.000 0.984 214 Q CA 1.505 57.336 55.803 0.048 0.000 0.846 214 Q CB -0.385 28.392 28.738 0.064 0.000 0.902 214 Q HN 0.525 nan 8.270 nan 0.000 0.421 215 E N -0.358 119.854 120.200 0.020 0.000 2.077 215 E HA -0.118 4.232 4.350 0.000 0.000 0.193 215 E C 2.030 178.623 176.600 -0.012 0.000 0.989 215 E CA 1.175 57.580 56.400 0.007 0.000 0.800 215 E CB -0.426 29.278 29.700 0.007 0.000 0.746 215 E HN 0.475 nan 8.360 nan 0.000 0.452 216 G N 2.117 110.899 108.800 -0.031 0.000 2.442 216 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 216 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 216 G C 1.513 176.390 174.900 -0.038 0.000 1.141 216 G CA 0.683 45.747 45.100 -0.060 0.000 0.763 216 G HN 0.163 nan 8.290 nan 0.000 0.554 217 N N 0.453 119.136 118.700 -0.028 0.000 2.043 217 N HA -0.135 4.605 4.740 0.000 0.000 0.193 217 N C 2.261 177.772 175.510 0.001 0.000 1.037 217 N CA 1.591 54.629 53.050 -0.021 0.000 0.851 217 N CB -0.491 37.983 38.487 -0.023 0.000 1.027 217 N HN 0.394 nan 8.380 nan 0.000 0.422 218 Q N 0.820 120.622 119.800 0.003 0.000 2.197 218 Q HA -0.079 4.261 4.340 0.000 0.000 0.207 218 Q C 1.837 177.838 176.000 0.003 0.000 0.984 218 Q CA 2.012 57.819 55.803 0.005 0.000 0.869 218 Q CB -0.795 27.948 28.738 0.008 0.000 0.906 218 Q HN 0.390 nan 8.270 nan 0.000 0.426 219 G N 0.420 109.224 108.800 0.007 0.000 2.402 219 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 219 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 219 G C 1.374 176.296 174.900 0.038 0.000 1.162 219 G CA 0.694 45.811 45.100 0.028 0.000 0.777 219 G HN 0.427 nan 8.290 nan 0.000 0.539 220 L N 0.539 121.790 121.223 0.047 0.000 2.131 220 L HA 0.054 4.394 4.340 0.000 0.000 0.210 220 L C 2.667 179.630 176.870 0.155 0.000 1.092 220 L CA 1.094 56.006 54.840 0.121 0.000 0.759 220 L CB -0.157 41.985 42.059 0.138 0.000 0.903 220 L HN 0.257 nan 8.230 nan 0.000 0.435 221 I N -0.957 119.654 120.570 0.068 0.000 2.286 221 I HA -0.286 3.884 4.170 0.000 0.000 0.248 221 I C 2.676 178.784 176.117 -0.014 0.000 1.115 221 I CA 1.088 62.413 61.300 0.042 0.000 1.392 221 I CB -0.492 37.515 38.000 0.011 0.000 1.065 221 I HN 0.240 nan 8.210 nan 0.000 0.418 222 R N 1.099 121.538 120.500 -0.102 0.000 2.081 222 R HA -0.179 4.161 4.340 0.000 0.000 0.235 222 R C 2.481 178.463 176.300 -0.530 0.000 1.131 222 R CA 1.640 57.545 56.100 -0.324 0.000 0.960 222 R CB -0.279 29.794 30.300 -0.378 0.000 0.856 222 R HN 0.395 nan 8.270 nan 0.000 0.436 223 A N 0.204 122.792 122.820 -0.386 0.000 1.883 223 A HA -0.141 4.179 4.320 0.000 0.000 0.217 223 A C 2.236 180.047 177.584 0.379 0.000 1.186 223 A CA 1.744 53.629 52.037 -0.254 0.000 0.624 223 A CB -0.688 18.266 19.000 -0.076 0.000 0.822 223 A HN 0.210 nan 8.150 nan 0.000 0.444 224 V N 1.047 121.242 119.914 0.468 0.000 2.380 224 V HA -0.343 3.777 4.120 0.000 0.000 0.251 224 V C 2.575 178.825 176.094 0.259 0.000 1.063 224 V CA 2.618 65.148 62.300 0.384 0.000 1.055 224 V CB -1.130 30.772 31.823 0.132 0.000 0.657 224 V HN 0.931 nan 8.190 nan 0.000 0.455 225 E N 1.015 121.290 120.200 0.125 0.000 2.150 225 E HA -0.204 4.146 4.350 0.000 0.000 0.193 225 E C 1.980 178.663 176.600 0.138 0.000 0.985 225 E CA 1.587 58.033 56.400 0.076 0.000 0.814 225 E CB -0.281 29.407 29.700 -0.021 0.000 0.752 225 E HN 0.561 nan 8.360 nan 0.000 0.466 226 K N -0.660 119.877 120.400 0.228 0.000 2.354 226 K HA 0.112 4.432 4.320 0.000 0.000 0.194 226 K C -0.272 176.552 176.600 0.373 0.000 1.038 226 K CA -0.405 56.077 56.287 0.326 0.000 1.052 226 K CB 0.155 32.928 32.500 0.455 0.000 0.861 226 K HN 0.099 nan 8.250 nan 0.000 0.535 227 F N 3.379 123.519 119.950 0.317 0.000 2.541 227 F HA 0.009 4.536 4.527 0.000 0.000 0.378 227 F C -0.006 175.855 175.800 0.101 0.000 1.068 227 F CA -0.298 57.742 58.000 0.068 0.000 1.199 227 F CB 0.308 39.504 39.000 0.327 0.000 1.091 227 F HN -0.106 nan 8.300 nan 0.000 0.555 228 E N 6.329 126.009 120.200 -0.866 0.000 2.014 228 E HA 0.027 4.377 4.350 0.000 0.000 0.275 228 E C 0.077 175.965 176.600 -1.187 0.000 0.997 228 E CA -0.348 55.630 56.400 -0.704 0.000 0.804 228 E CB 0.276 29.762 29.700 -0.357 0.000 1.090 228 E HN 0.726 nan 8.360 nan 0.000 0.401 229 Y N 3.410 123.077 120.300 -1.057 0.000 2.497 229 Y HA -0.074 4.476 4.550 0.000 0.000 0.292 229 Y C 1.246 176.934 175.900 -0.353 0.000 1.137 229 Y CA 0.759 58.487 58.100 -0.619 0.000 1.285 229 Y CB -0.212 38.158 38.460 -0.151 0.000 0.991 229 Y HN 0.228 nan 8.280 nan 0.000 0.556 230 K N 1.070 120.953 120.400 -0.860 0.000 2.063 230 K HA -0.102 4.218 4.320 0.000 0.000 0.208 230 K C 0.537 176.834 176.600 -0.506 0.000 1.048 230 K CA 1.515 57.375 56.287 -0.712 0.000 0.928 230 K CB -0.177 31.997 32.500 -0.543 0.000 0.713 230 K HN 0.309 nan 8.250 nan 0.000 0.442 231 R N 1.711 121.874 120.500 -0.561 0.000 2.309 231 R HA 0.094 4.434 4.340 0.000 0.000 0.331 231 R C 0.736 176.513 176.300 -0.871 0.000 1.116 231 R CA -0.279 55.354 56.100 -0.777 0.000 0.970 231 R CB 0.514 30.274 30.300 -0.899 0.000 1.024 231 R HN 0.024 nan 8.270 nan 0.000 0.472 232 R N 3.299 123.458 120.500 -0.568 0.000 2.208 232 R HA -0.206 4.134 4.340 0.000 0.000 0.262 232 R C -0.064 176.189 176.300 -0.078 0.000 1.166 232 R CA 1.444 57.392 56.100 -0.253 0.000 0.987 232 R CB -0.695 29.513 30.300 -0.152 0.000 0.887 232 R HN 0.509 nan 8.270 nan 0.000 0.459 233 F N 1.270 121.320 119.950 0.167 0.000 2.642 233 F HA 0.030 4.557 4.527 0.000 0.000 0.371 233 F C 0.738 176.665 175.800 0.211 0.000 1.120 233 F CA -0.650 57.450 58.000 0.166 0.000 1.331 233 F CB -0.220 38.859 39.000 0.131 0.000 1.044 233 F HN -0.021 nan 8.300 nan 0.000 0.594 234 K N 2.018 122.583 120.400 0.275 0.000 2.098 234 K HA 0.325 4.645 4.320 0.000 0.000 0.257 234 K C 0.287 176.834 176.600 -0.088 0.000 0.999 234 K CA -0.604 55.735 56.287 0.087 0.000 0.924 234 K CB 0.491 33.054 32.500 0.104 0.000 1.028 234 K HN 0.538 nan 8.250 nan 0.000 0.466 235 F N 1.287 120.977 119.950 -0.435 0.000 2.236 235 F HA -0.272 4.255 4.527 0.000 0.000 0.302 235 F C 2.384 178.143 175.800 -0.068 0.000 1.073 235 F CA 1.874 59.653 58.000 -0.370 0.000 1.336 235 F CB -0.320 38.513 39.000 -0.279 0.000 1.040 235 F HN 0.873 nan 8.300 nan 0.000 0.507 236 S N -0.524 115.203 115.700 0.045 0.000 2.378 236 S HA -0.265 4.205 4.470 0.000 0.000 0.221 236 S C 2.141 176.710 174.600 -0.051 0.000 1.037 236 S CA 2.588 60.798 58.200 0.016 0.000 1.069 236 S CB -0.891 62.336 63.200 0.044 0.000 1.006 236 S HN 0.474 nan 8.310 nan 0.000 0.423 237 T N 0.239 114.784 114.554 -0.016 0.000 2.803 237 T HA -0.099 4.251 4.350 0.000 0.000 0.269 237 T C 1.511 176.205 174.700 -0.010 0.000 1.052 237 T CA 1.603 63.695 62.100 -0.012 0.000 1.136 237 T CB -0.528 68.341 68.868 0.001 0.000 0.864 237 T HN 0.554 nan 8.240 nan 0.000 0.467 238 Y N 1.872 122.041 120.300 -0.218 0.000 2.184 238 Y HA 0.156 4.706 4.550 0.000 0.000 0.290 238 Y C 2.579 178.358 175.900 -0.202 0.000 1.129 238 Y CA 0.480 58.459 58.100 -0.201 0.000 1.144 238 Y CB -0.877 37.429 38.460 -0.257 0.000 0.995 238 Y HN 0.179 nan 8.280 nan 0.000 0.513 239 A N -0.588 121.925 122.820 -0.512 0.000 1.933 239 A HA -0.204 4.116 4.320 0.000 0.000 0.218 239 A C 2.206 179.689 177.584 -0.168 0.000 1.175 239 A CA 2.390 54.149 52.037 -0.463 0.000 0.628 239 A CB -1.366 17.355 19.000 -0.466 0.000 0.814 239 A HN 0.539 nan 8.150 nan 0.000 0.444 240 T N -1.746 112.733 114.554 -0.125 0.000 2.624 240 T HA -0.291 4.059 4.350 0.000 0.000 0.268 240 T C 1.523 176.176 174.700 -0.079 0.000 1.041 240 T CA 1.595 63.645 62.100 -0.084 0.000 1.159 240 T CB -0.554 68.285 68.868 -0.048 0.000 0.863 240 T HN 0.716 nan 8.240 nan 0.000 0.434 241 W N 0.607 121.759 121.300 -0.248 0.000 2.352 241 W HA -0.065 4.595 4.660 0.000 0.000 0.322 241 W C 2.019 178.356 176.519 -0.304 0.000 1.208 241 W CA 0.749 57.906 57.345 -0.315 0.000 1.286 241 W CB -0.772 28.419 29.460 -0.448 0.000 1.167 241 W HN 0.258 nan 8.180 nan 0.000 0.469 242 W N 0.133 121.401 121.300 -0.053 0.000 2.389 242 W HA -0.193 4.467 4.660 0.000 0.000 0.267 242 W C 2.099 178.457 176.519 -0.267 0.000 1.219 242 W CA 0.888 58.123 57.345 -0.183 0.000 1.189 242 W CB -0.311 29.038 29.460 -0.186 0.000 1.129 242 W HN -0.068 nan 8.180 nan 0.000 0.581 243 I N -0.675 119.867 120.570 -0.046 0.000 2.512 243 I HA -0.171 3.999 4.170 0.000 0.000 0.247 243 I C 2.496 178.479 176.117 -0.224 0.000 1.094 243 I CA 0.560 61.795 61.300 -0.108 0.000 1.427 243 I CB -0.449 37.481 38.000 -0.116 0.000 1.149 243 I HN -0.232 nan 8.210 nan 0.000 0.438 244 R N 0.608 120.922 120.500 -0.310 0.000 2.139 244 R HA -0.235 4.105 4.340 0.000 0.000 0.243 244 R C 2.129 178.245 176.300 -0.307 0.000 1.145 244 R CA 1.454 57.343 56.100 -0.352 0.000 0.976 244 R CB -0.500 29.615 30.300 -0.308 0.000 0.866 244 R HN 0.394 nan 8.270 nan 0.000 0.449 245 Q N 0.060 119.574 119.800 -0.476 0.000 2.049 245 Q HA 0.021 4.361 4.340 0.000 0.000 0.198 245 Q C 2.085 177.952 176.000 -0.221 0.000 0.971 245 Q CA 1.841 57.354 55.803 -0.483 0.000 0.833 245 Q CB -0.305 27.915 28.738 -0.863 0.000 0.896 245 Q HN 0.354 nan 8.270 nan 0.000 0.434 246 A N 0.277 123.012 122.820 -0.142 0.000 1.908 246 A HA -0.196 4.124 4.320 0.000 0.000 0.218 246 A C 2.033 179.588 177.584 -0.049 0.000 1.181 246 A CA 1.540 53.546 52.037 -0.052 0.000 0.627 246 A CB -0.828 18.161 19.000 -0.018 0.000 0.818 246 A HN 0.419 nan 8.150 nan 0.000 0.445 247 I N -0.284 120.242 120.570 -0.073 0.000 2.113 247 I HA -0.264 3.906 4.170 0.000 0.000 0.238 247 I C 2.218 178.360 176.117 0.042 0.000 1.070 247 I CA 1.378 62.662 61.300 -0.027 0.000 1.332 247 I CB -0.722 37.218 38.000 -0.100 0.000 1.044 247 I HN 0.317 nan 8.210 nan 0.000 0.402 248 N N 0.894 119.635 118.700 0.068 0.000 2.137 248 N HA -0.245 4.495 4.740 0.000 0.000 0.190 248 N C 1.943 177.450 175.510 -0.004 0.000 1.017 248 N CA 1.483 54.563 53.050 0.050 0.000 0.859 248 N CB -0.409 38.089 38.487 0.019 0.000 1.002 248 N HN 0.329 nan 8.380 nan 0.000 0.428 249 R N 0.997 121.484 120.500 -0.022 0.000 2.070 249 R HA -0.044 4.296 4.340 0.000 0.000 0.232 249 R C 2.209 178.508 176.300 -0.002 0.000 1.138 249 R CA 1.682 57.772 56.100 -0.016 0.000 0.936 249 R CB -0.511 29.779 30.300 -0.016 0.000 0.839 249 R HN 0.154 nan 8.270 nan 0.000 0.429 250 A N 0.865 123.687 122.820 0.003 0.000 1.917 250 A HA -0.185 4.135 4.320 0.000 0.000 0.219 250 A C 2.247 179.837 177.584 0.010 0.000 1.182 250 A CA 1.938 53.981 52.037 0.009 0.000 0.633 250 A CB -0.760 18.247 19.000 0.012 0.000 0.819 250 A HN 0.448 nan 8.150 nan 0.000 0.448 251 I N -0.478 120.099 120.570 0.012 0.000 2.286 251 I HA -0.265 3.905 4.170 0.000 0.000 0.248 251 I C 2.773 178.886 176.117 -0.007 0.000 1.115 251 I CA 1.128 62.431 61.300 0.004 0.000 1.392 251 I CB -0.258 37.743 38.000 0.002 0.000 1.065 251 I HN 0.359 nan 8.210 nan 0.000 0.418 252 A N -0.030 122.785 122.820 -0.009 0.000 2.021 252 A HA -0.105 4.215 4.320 0.000 0.000 0.216 252 A C 1.687 179.272 177.584 0.001 0.000 1.163 252 A CA 1.357 53.389 52.037 -0.009 0.000 0.676 252 A CB -0.270 18.723 19.000 -0.011 0.000 0.818 252 A HN 0.302 nan 8.150 nan 0.000 0.453 253 D N -1.109 119.293 120.400 0.005 0.000 2.277 253 D HA 0.046 4.686 4.640 0.000 0.000 0.209 253 D C 1.986 178.292 176.300 0.009 0.000 0.970 253 D CA 0.888 54.893 54.000 0.009 0.000 0.874 253 D CB 0.057 40.864 40.800 0.011 0.000 0.982 253 D HN 0.517 nan 8.370 nan 0.000 0.504 254 Q N -0.336 119.469 119.800 0.009 0.000 2.402 254 Q HA 0.327 4.667 4.340 0.000 0.000 0.231 254 Q C 1.954 177.959 176.000 0.008 0.000 0.888 254 Q CA 0.327 56.136 55.803 0.011 0.000 0.938 254 Q CB 0.463 29.210 28.738 0.014 0.000 1.086 254 Q HN 0.132 nan 8.270 nan 0.000 0.543 255 A N 1.631 124.453 122.820 0.004 0.000 1.997 255 A HA -0.187 4.133 4.320 0.000 0.000 0.221 255 A C 0.975 178.560 177.584 0.000 0.000 1.172 255 A CA 1.249 53.287 52.037 0.001 0.000 0.645 255 A CB -0.208 18.788 19.000 -0.007 0.000 0.813 255 A HN 0.174 nan 8.150 nan 0.000 0.454 256 R N -2.486 118.015 120.500 0.001 0.000 2.856 256 R HA 0.509 4.849 4.340 0.000 0.000 0.258 256 R C 0.649 176.952 176.300 0.005 0.000 1.066 256 R CA -0.014 56.087 56.100 0.002 0.000 1.045 256 R CB 0.411 30.712 30.300 0.001 0.000 1.178 256 R HN 0.085 nan 8.270 nan 0.000 0.499 257 T N 0.231 114.788 114.554 0.005 0.000 2.896 257 T HA 0.110 4.460 4.350 0.000 0.000 0.263 257 T C 0.868 175.573 174.700 0.008 0.000 1.050 257 T CA 0.772 62.876 62.100 0.007 0.000 1.140 257 T CB 0.159 69.031 68.868 0.007 0.000 0.877 257 T HN 0.227 nan 8.240 nan 0.000 0.457 258 I N 2.563 123.138 120.570 0.008 0.000 2.328 258 I HA 0.388 4.558 4.170 0.000 0.000 0.287 258 I C 0.314 176.436 176.117 0.009 0.000 1.012 258 I CA -1.265 60.040 61.300 0.009 0.000 1.195 258 I CB 0.848 38.853 38.000 0.009 0.000 1.350 258 I HN 0.054 nan 8.210 nan 0.000 0.464 259 R N 5.629 126.135 120.500 0.010 0.000 2.619 259 R HA 0.191 4.531 4.340 0.000 0.000 0.268 259 R C -0.914 175.393 176.300 0.013 0.000 0.990 259 R CA 0.845 56.951 56.100 0.011 0.000 1.092 259 R CB 0.297 30.604 30.300 0.012 0.000 0.935 259 R HN 0.573 nan 8.270 nan 0.000 0.415 260 I N 6.616 127.195 120.570 0.015 0.000 2.534 260 I HA 0.290 4.460 4.170 0.000 0.000 0.286 260 I C -2.137 173.997 176.117 0.027 0.000 1.094 260 I CA -2.457 58.856 61.300 0.021 0.000 1.055 260 I CB 2.333 40.344 38.000 0.019 0.000 1.225 260 I HN 0.597 nan 8.210 nan 0.000 0.435 261 P HA -0.003 nan 4.420 nan 0.000 0.267 261 P C 1.114 178.450 177.300 0.060 0.000 1.201 261 P CA -0.206 62.922 63.100 0.047 0.000 0.775 261 P CB 0.646 32.378 31.700 0.053 0.000 0.854 262 V N 1.234 121.179 119.914 0.052 0.000 2.370 262 V HA -0.320 3.800 4.120 0.000 0.000 0.252 262 V C 2.180 178.305 176.094 0.051 0.000 1.068 262 V CA 2.097 64.419 62.300 0.035 0.000 1.061 262 V CB -1.500 30.337 31.823 0.024 0.000 0.656 262 V HN 0.736 nan 8.190 nan 0.000 0.455 263 H N 0.573 119.651 119.070 0.012 0.000 2.293 263 H HA -0.144 4.412 4.556 0.000 0.000 0.300 263 H C 2.302 177.652 175.328 0.036 0.000 1.082 263 H CA 2.252 58.314 56.048 0.024 0.000 1.308 263 H CB -0.064 29.714 29.762 0.027 0.000 1.375 263 H HN 0.306 nan 8.280 nan 0.000 0.495 264 M N 0.332 120.074 119.600 0.236 0.000 2.202 264 M HA -0.118 4.362 4.480 0.000 0.000 0.262 264 M C 2.589 178.928 176.300 0.065 0.000 1.063 264 M CA 0.614 56.017 55.300 0.171 0.000 1.097 264 M CB -1.383 31.286 32.600 0.115 0.000 1.382 264 M HN 0.086 nan 8.290 nan 0.000 0.413 265 V N 0.823 120.752 119.914 0.026 0.000 2.229 265 V HA -0.239 3.881 4.120 0.000 0.000 0.243 265 V C 2.347 178.409 176.094 -0.054 0.000 1.042 265 V CA 2.034 64.323 62.300 -0.017 0.000 1.000 265 V CB -0.915 30.894 31.823 -0.023 0.000 0.637 265 V HN 0.378 nan 8.190 nan 0.000 0.446 266 E N 0.016 120.164 120.200 -0.087 0.000 2.130 266 E HA -0.217 4.133 4.350 0.000 0.000 0.196 266 E C 2.264 178.790 176.600 -0.123 0.000 0.998 266 E CA 1.972 58.299 56.400 -0.122 0.000 0.806 266 E CB -0.411 29.192 29.700 -0.163 0.000 0.738 266 E HN 0.578 nan 8.360 nan 0.000 0.459 267 T N 0.666 115.154 114.554 -0.110 0.000 2.635 267 T HA -0.179 4.171 4.350 0.000 0.000 0.267 267 T C 1.862 176.521 174.700 -0.069 0.000 1.040 267 T CA 1.307 63.388 62.100 -0.032 0.000 1.156 267 T CB -0.259 68.702 68.868 0.155 0.000 0.863 267 T HN 0.132 nan 8.240 nan 0.000 0.430 268 I N 1.138 121.681 120.570 -0.044 0.000 2.315 268 I HA -0.155 4.015 4.170 0.000 0.000 0.248 268 I C 2.638 178.698 176.117 -0.095 0.000 1.117 268 I CA 0.843 62.105 61.300 -0.064 0.000 1.404 268 I CB -0.332 37.646 38.000 -0.036 0.000 1.071 268 I HN 0.240 nan 8.210 nan 0.000 0.419 269 N N 0.904 119.546 118.700 -0.097 0.000 2.106 269 N HA -0.159 4.581 4.740 0.000 0.000 0.188 269 N C 1.825 177.260 175.510 -0.124 0.000 1.029 269 N CA 1.148 54.135 53.050 -0.107 0.000 0.848 269 N CB 0.055 38.477 38.487 -0.108 0.000 1.007 269 N HN 0.276 nan 8.380 nan 0.000 0.423 270 K N 1.233 121.547 120.400 -0.143 0.000 2.032 270 K HA -0.100 4.220 4.320 0.000 0.000 0.209 270 K C 2.284 178.753 176.600 -0.219 0.000 1.048 270 K CA 0.631 56.814 56.287 -0.173 0.000 0.927 270 K CB -0.699 31.687 32.500 -0.189 0.000 0.712 270 K HN 0.233 nan 8.250 nan 0.000 0.441 271 L N 1.158 122.228 121.223 -0.256 0.000 2.012 271 L HA -0.240 4.100 4.340 0.000 0.000 0.210 271 L C 2.562 179.329 176.870 -0.173 0.000 1.073 271 L CA 1.385 56.062 54.840 -0.273 0.000 0.748 271 L CB -0.537 41.379 42.059 -0.239 0.000 0.891 271 L HN 0.105 nan 8.230 nan 0.000 0.431 272 S N -0.465 115.156 115.700 -0.132 0.000 2.343 272 S HA -0.189 4.281 4.470 0.000 0.000 0.219 272 S C 2.002 176.547 174.600 -0.093 0.000 1.033 272 S CA 1.234 59.376 58.200 -0.096 0.000 1.014 272 S CB -0.355 62.795 63.200 -0.084 0.000 0.915 272 S HN 0.329 nan 8.310 nan 0.000 0.435 273 R N 0.690 121.129 120.500 -0.101 0.000 2.103 273 R HA -0.106 4.234 4.340 0.000 0.000 0.242 273 R C 2.535 178.782 176.300 -0.089 0.000 1.142 273 R CA 1.839 57.884 56.100 -0.091 0.000 0.960 273 R CB -0.973 29.270 30.300 -0.095 0.000 0.858 273 R HN 0.390 nan 8.270 nan 0.000 0.439 274 T N 0.711 115.197 114.554 -0.114 0.000 2.708 274 T HA -0.145 4.205 4.350 0.000 0.000 0.266 274 T C 1.933 176.584 174.700 -0.082 0.000 1.037 274 T CA 1.423 63.457 62.100 -0.111 0.000 1.146 274 T CB -0.274 68.494 68.868 -0.166 0.000 0.865 274 T HN 0.402 nan 8.240 nan 0.000 0.435 275 A N 1.631 124.404 122.820 -0.079 0.000 2.019 275 A HA -0.125 4.195 4.320 0.000 0.000 0.219 275 A C 2.357 179.916 177.584 -0.041 0.000 1.164 275 A CA 1.322 53.329 52.037 -0.049 0.000 0.644 275 A CB -0.454 18.522 19.000 -0.041 0.000 0.805 275 A HN 0.449 nan 8.150 nan 0.000 0.449 276 R N -0.724 119.747 120.500 -0.049 0.000 2.062 276 R HA -0.082 4.258 4.340 0.000 0.000 0.231 276 R C 2.289 178.567 176.300 -0.037 0.000 1.136 276 R CA 1.376 57.451 56.100 -0.042 0.000 0.948 276 R CB -0.327 29.944 30.300 -0.047 0.000 0.845 276 R HN 0.538 nan 8.270 nan 0.000 0.430 277 Q N 0.643 120.418 119.800 -0.042 0.000 2.226 277 Q HA -0.088 4.252 4.340 0.000 0.000 0.204 277 Q C 2.120 178.102 176.000 -0.031 0.000 0.975 277 Q CA 1.077 56.859 55.803 -0.036 0.000 0.866 277 Q CB 0.067 28.780 28.738 -0.041 0.000 0.915 277 Q HN 0.437 nan 8.270 nan 0.000 0.440 278 L N 0.029 121.233 121.223 -0.032 0.000 2.341 278 L HA -0.082 4.258 4.340 0.000 0.000 0.214 278 L C 2.317 179.175 176.870 -0.021 0.000 1.115 278 L CA 0.441 55.266 54.840 -0.025 0.000 0.820 278 L CB -0.160 41.884 42.059 -0.024 0.000 0.944 278 L HN 0.131 nan 8.230 nan 0.000 0.452 279 Q N 0.640 120.427 119.800 -0.022 0.000 2.311 279 Q HA -0.186 4.154 4.340 0.000 0.000 0.203 279 Q C 2.079 178.068 176.000 -0.018 0.000 0.954 279 Q CA 1.212 57.003 55.803 -0.019 0.000 0.885 279 Q CB -0.121 28.606 28.738 -0.019 0.000 0.963 279 Q HN 0.406 nan 8.270 nan 0.000 0.471 280 Q N -0.318 119.470 119.800 -0.020 0.000 2.133 280 Q HA -0.271 4.069 4.340 0.000 0.000 0.208 280 Q C 1.072 177.063 176.000 -0.016 0.000 0.991 280 Q CA 2.139 57.931 55.803 -0.019 0.000 0.867 280 Q CB 0.103 28.828 28.738 -0.020 0.000 0.911 280 Q HN 0.408 nan 8.270 nan 0.000 0.417 281 E N -1.270 118.921 120.200 -0.016 0.000 2.414 281 E HA 0.108 4.458 4.350 0.000 0.000 0.208 281 E C 1.929 178.521 176.600 -0.013 0.000 0.820 281 E CA 0.118 56.510 56.400 -0.014 0.000 1.143 281 E CB 0.122 29.814 29.700 -0.013 0.000 1.150 281 E HN 0.370 nan 8.360 nan 0.000 0.540 282 L N -0.640 120.574 121.223 -0.014 0.000 2.017 282 L HA 0.115 4.455 4.340 0.000 0.000 0.208 282 L C 1.847 178.708 176.870 -0.015 0.000 1.073 282 L CA 1.174 56.005 54.840 -0.015 0.000 0.745 282 L CB -0.744 41.305 42.059 -0.017 0.000 0.894 282 L HN 0.371 nan 8.230 nan 0.000 0.432 283 G N -0.093 108.698 108.800 -0.015 0.000 2.159 283 G HA2 -0.226 3.734 3.960 0.000 0.000 0.256 283 G HA3 -0.226 3.734 3.960 0.000 0.000 0.256 283 G C 0.092 174.983 174.900 -0.016 0.000 0.977 283 G CA -0.140 44.951 45.100 -0.014 0.000 0.652 283 G HN 0.262 nan 8.290 nan 0.000 0.531 284 R N 1.028 121.517 120.500 -0.018 0.000 2.435 284 R HA 0.295 4.635 4.340 0.000 0.000 0.308 284 R C 0.050 176.336 176.300 -0.022 0.000 0.975 284 R CA -0.633 55.453 56.100 -0.022 0.000 0.867 284 R CB 0.797 31.082 30.300 -0.026 0.000 1.171 284 R HN 0.714 nan 8.270 nan 0.000 0.470 285 E N 3.856 124.043 120.200 -0.020 0.000 2.562 285 E HA 0.045 4.395 4.350 0.000 0.000 0.241 285 E C -1.951 174.636 176.600 -0.022 0.000 1.136 285 E CA -1.428 54.964 56.400 -0.014 0.000 0.952 285 E CB -0.511 29.184 29.700 -0.008 0.000 0.975 285 E HN 0.133 nan 8.360 nan 0.000 0.494 286 P HA -0.209 nan 4.420 nan 0.000 0.264 286 P C -0.001 177.274 177.300 -0.041 0.000 1.139 286 P CA 0.752 63.842 63.100 -0.017 0.000 0.754 286 P CB 0.409 32.111 31.700 0.004 0.000 0.737 287 T N 2.543 117.048 114.554 -0.082 0.000 2.860 287 T HA 0.091 4.441 4.350 0.000 0.000 0.299 287 T C 0.544 175.191 174.700 -0.088 0.000 1.045 287 T CA -0.313 61.670 62.100 -0.196 0.000 1.071 287 T CB 0.146 68.911 68.868 -0.171 0.000 0.985 287 T HN 0.191 nan 8.240 nan 0.000 0.537 288 Y N 1.228 121.533 120.300 0.008 0.000 2.621 288 Y HA 0.157 4.707 4.550 0.000 0.000 0.330 288 Y C 1.943 177.858 175.900 0.026 0.000 1.219 288 Y CA -0.143 57.967 58.100 0.017 0.000 1.286 288 Y CB -1.143 37.335 38.460 0.030 0.000 1.053 288 Y HN 0.703 nan 8.280 nan 0.000 0.498 289 E N 0.616 120.875 120.200 0.099 0.000 2.057 289 E HA -0.094 4.256 4.350 0.000 0.000 0.190 289 E C 1.744 178.383 176.600 0.065 0.000 0.969 289 E CA 0.867 57.311 56.400 0.074 0.000 0.812 289 E CB 0.237 29.954 29.700 0.028 0.000 0.777 289 E HN 0.209 nan 8.360 nan 0.000 0.455 290 E N 0.640 120.864 120.200 0.040 0.000 2.049 290 E HA -0.194 4.156 4.350 0.000 0.000 0.198 290 E C 1.992 178.604 176.600 0.020 0.000 1.007 290 E CA 1.115 57.529 56.400 0.023 0.000 0.809 290 E CB -0.474 29.230 29.700 0.007 0.000 0.749 290 E HN 0.312 nan 8.360 nan 0.000 0.450 291 I N 0.589 121.175 120.570 0.027 0.000 2.194 291 I HA -0.314 3.856 4.170 0.000 0.000 0.246 291 I C 1.930 178.032 176.117 -0.025 0.000 1.093 291 I CA 1.827 63.116 61.300 -0.019 0.000 1.355 291 I CB -0.625 37.377 38.000 0.005 0.000 1.046 291 I HN 0.092 nan 8.210 nan 0.000 0.413 292 A N -0.058 122.811 122.820 0.081 0.000 1.877 292 A HA -0.234 4.086 4.320 0.000 0.000 0.216 292 A C 2.149 179.824 177.584 0.150 0.000 1.186 292 A CA 1.956 54.102 52.037 0.183 0.000 0.620 292 A CB -0.877 18.245 19.000 0.203 0.000 0.822 292 A HN 0.614 nan 8.150 nan 0.000 0.443 293 E N -0.151 120.102 120.200 0.089 0.000 2.000 293 E HA -0.158 4.192 4.350 0.000 0.000 0.199 293 E C 2.363 178.986 176.600 0.038 0.000 1.011 293 E CA 1.118 57.558 56.400 0.065 0.000 0.836 293 E CB -0.439 29.285 29.700 0.041 0.000 0.778 293 E HN 0.559 nan 8.360 nan 0.000 0.462 294 A N 1.342 124.162 122.820 -0.000 0.000 1.948 294 A HA -0.247 4.073 4.320 0.000 0.000 0.220 294 A C 2.178 179.724 177.584 -0.064 0.000 1.177 294 A CA 1.582 53.601 52.037 -0.030 0.000 0.636 294 A CB -0.467 18.504 19.000 -0.048 0.000 0.815 294 A HN 0.187 nan 8.150 nan 0.000 0.449 295 M N -1.587 117.935 119.600 -0.128 0.000 2.059 295 M HA 0.077 4.557 4.480 0.000 0.000 0.259 295 M C 1.347 177.624 176.300 -0.038 0.000 1.072 295 M CA 2.017 57.148 55.300 -0.282 0.000 1.117 295 M CB -1.212 30.878 32.600 -0.850 0.000 1.320 295 M HN 0.588 nan 8.290 nan 0.000 0.408 296 G N -2.424 106.485 108.800 0.182 0.000 2.441 296 G HA2 0.091 4.051 3.960 0.000 0.000 0.222 296 G HA3 0.091 4.051 3.960 0.000 0.000 0.222 296 G C -2.452 172.616 174.900 0.281 0.000 1.254 296 G CA -0.341 44.908 45.100 0.249 0.000 0.959 296 G HN 0.076 nan 8.290 nan 0.000 0.474 297 P HA 0.032 nan 4.420 nan 0.000 0.209 297 P C 1.508 178.830 177.300 0.037 0.000 1.167 297 P CA 2.403 65.559 63.100 0.095 0.000 0.941 297 P CB -0.094 31.645 31.700 0.065 0.000 0.787 298 G N -2.201 106.549 108.800 -0.083 0.000 4.125 298 G HA2 0.217 4.177 3.960 0.000 0.000 0.301 298 G HA3 0.217 4.177 3.960 0.000 0.000 0.301 298 G C -1.005 173.641 174.900 -0.424 0.000 1.273 298 G CA -0.359 44.600 45.100 -0.236 0.000 1.095 298 G HN 0.127 nan 8.290 nan 0.000 0.582 299 W N 0.377 121.684 121.300 0.012 0.000 2.391 299 W HA 0.555 5.215 4.660 0.000 0.000 0.311 299 W C -0.156 176.373 176.519 0.016 0.000 1.087 299 W CA -0.607 56.745 57.345 0.013 0.000 1.209 299 W CB 1.675 31.143 29.460 0.013 0.000 1.273 299 W HN 0.205 nan 8.180 nan 0.000 0.482 300 D N 0.895 121.426 120.400 0.218 0.000 2.559 300 D HA 0.564 5.204 4.640 0.000 0.000 0.250 300 D C 0.936 177.341 176.300 0.173 0.000 1.135 300 D CA -0.302 53.788 54.000 0.149 0.000 0.955 300 D CB 1.813 42.649 40.800 0.060 0.000 1.442 300 D HN 0.286 nan 8.370 nan 0.000 0.471 301 A N 1.524 124.435 122.820 0.151 0.000 1.892 301 A HA -0.203 4.117 4.320 0.000 0.000 0.218 301 A C 1.862 179.513 177.584 0.112 0.000 1.188 301 A CA 2.610 54.756 52.037 0.182 0.000 0.631 301 A CB -0.937 18.180 19.000 0.195 0.000 0.822 301 A HN 0.692 nan 8.150 nan 0.000 0.447 302 K N -0.197 120.250 120.400 0.077 0.000 2.103 302 K HA -0.147 4.173 4.320 0.000 0.000 0.207 302 K C 2.067 178.678 176.600 0.019 0.000 1.048 302 K CA 1.888 58.196 56.287 0.034 0.000 0.930 302 K CB -0.316 32.196 32.500 0.020 0.000 0.716 302 K HN 0.400 nan 8.250 nan 0.000 0.444 303 R N 0.319 120.852 120.500 0.055 0.000 2.066 303 R HA -0.030 4.310 4.340 0.000 0.000 0.232 303 R C 2.074 178.477 176.300 0.172 0.000 1.131 303 R CA 1.525 57.684 56.100 0.097 0.000 0.955 303 R CB -0.163 30.185 30.300 0.081 0.000 0.851 303 R HN 0.149 nan 8.270 nan 0.000 0.432 304 V N 0.728 120.736 119.914 0.156 0.000 2.379 304 V HA -0.177 3.943 4.120 0.000 0.000 0.245 304 V C 2.142 178.098 176.094 -0.230 0.000 1.044 304 V CA 1.921 64.230 62.300 0.016 0.000 1.036 304 V CB -0.457 31.367 31.823 0.002 0.000 0.664 304 V HN 0.348 nan 8.190 nan 0.000 0.453 305 E N 0.550 120.514 120.200 -0.393 0.000 2.118 305 E HA -0.231 4.119 4.350 0.000 0.000 0.195 305 E C 2.158 178.622 176.600 -0.226 0.000 0.992 305 E CA 1.618 57.694 56.400 -0.541 0.000 0.804 305 E CB -0.171 29.290 29.700 -0.399 0.000 0.741 305 E HN 0.618 nan 8.360 nan 0.000 0.458 306 E N -0.709 119.427 120.200 -0.107 0.000 2.028 306 E HA -0.154 4.196 4.350 0.000 0.000 0.191 306 E C 2.170 178.754 176.600 -0.027 0.000 0.988 306 E CA 1.902 58.275 56.400 -0.045 0.000 0.799 306 E CB -0.255 29.439 29.700 -0.010 0.000 0.755 306 E HN 0.558 nan 8.360 nan 0.000 0.447 307 T N 0.441 114.999 114.554 0.007 0.000 2.665 307 T HA -0.165 4.185 4.350 0.000 0.000 0.268 307 T C 2.071 176.758 174.700 -0.021 0.000 1.035 307 T CA 1.193 63.310 62.100 0.028 0.000 1.151 307 T CB -0.630 68.288 68.868 0.083 0.000 0.862 307 T HN 0.090 nan 8.240 nan 0.000 0.438 308 L N 0.241 121.423 121.223 -0.069 0.000 2.376 308 L HA 0.092 4.432 4.340 0.000 0.000 0.219 308 L C 2.826 179.664 176.870 -0.054 0.000 1.133 308 L CA 1.018 55.815 54.840 -0.072 0.000 0.816 308 L CB -0.561 41.433 42.059 -0.109 0.000 0.933 308 L HN 0.289 nan 8.230 nan 0.000 0.449 309 K N 0.469 120.835 120.400 -0.056 0.000 2.228 309 K HA 0.016 4.336 4.320 0.000 0.000 0.202 309 K C 1.963 178.554 176.600 -0.015 0.000 1.051 309 K CA 0.931 57.198 56.287 -0.033 0.000 0.960 309 K CB 0.140 32.620 32.500 -0.034 0.000 0.743 309 K HN 0.311 nan 8.250 nan 0.000 0.458 310 I N 0.282 120.845 120.570 -0.012 0.000 3.030 310 I HA -0.079 4.091 4.170 0.000 0.000 0.270 310 I C 2.235 178.350 176.117 -0.003 0.000 1.211 310 I CA 0.279 61.578 61.300 -0.002 0.000 1.479 310 I CB -0.070 37.934 38.000 0.007 0.000 1.105 310 I HN 0.029 nan 8.210 nan 0.000 0.447 311 A N 0.243 123.057 122.820 -0.011 0.000 1.968 311 A HA -0.085 4.235 4.320 0.000 0.000 0.217 311 A C 1.327 178.903 177.584 -0.013 0.000 1.169 311 A CA 0.576 52.604 52.037 -0.015 0.000 0.638 311 A CB -0.427 18.558 19.000 -0.025 0.000 0.812 311 A HN 0.400 nan 8.150 nan 0.000 0.446 312 Q N 1.604 121.397 119.800 -0.011 0.000 2.244 312 Q HA 0.124 4.464 4.340 0.000 0.000 0.278 312 Q C -0.417 175.581 176.000 -0.003 0.000 1.093 312 Q CA 0.025 55.824 55.803 -0.006 0.000 0.916 312 Q CB 0.428 29.165 28.738 -0.002 0.000 1.159 312 Q HN 0.591 nan 8.270 nan 0.000 0.384 313 E N 3.949 124.146 120.200 -0.005 0.000 2.410 313 E HA 0.103 4.453 4.350 0.000 0.000 0.255 313 E C -1.842 174.759 176.600 0.003 0.000 1.194 313 E CA -1.325 55.073 56.400 -0.002 0.000 0.955 313 E CB -0.137 29.559 29.700 -0.006 0.000 0.988 313 E HN 0.436 nan 8.360 nan 0.000 0.461 314 P HA 0.049 nan 4.420 nan 0.000 0.282 314 P C -0.364 176.942 177.300 0.010 0.000 1.286 314 P CA -0.171 62.938 63.100 0.015 0.000 0.777 314 P CB 0.449 32.160 31.700 0.018 0.000 1.184 315 V N -1.467 118.461 119.914 0.023 0.000 3.177 315 V HA 0.380 4.500 4.120 0.000 0.000 0.319 315 V C 0.539 176.634 176.094 0.002 0.000 1.125 315 V CA -0.718 61.581 62.300 -0.002 0.000 1.029 315 V CB 1.411 33.238 31.823 0.005 0.000 1.119 315 V HN 0.513 nan 8.190 nan 0.000 0.452 316 S N 0.318 115.985 115.700 -0.053 0.000 2.452 316 S HA 0.372 4.842 4.470 0.000 0.000 0.284 316 S C 0.897 175.521 174.600 0.040 0.000 1.171 316 S CA -0.484 57.692 58.200 -0.039 0.000 1.064 316 S CB 0.307 63.452 63.200 -0.092 0.000 0.967 316 S HN 0.699 nan 8.310 nan 0.000 0.484 317 L N 3.739 125.018 121.223 0.093 0.000 2.261 317 L HA -0.037 4.303 4.340 0.000 0.000 0.216 317 L C 0.126 177.059 176.870 0.104 0.000 1.114 317 L CA 1.343 56.296 54.840 0.187 0.000 0.777 317 L CB 0.126 42.217 42.059 0.053 0.000 0.910 317 L HN 0.630 nan 8.230 nan 0.000 0.440 318 E N -0.246 119.879 120.200 -0.125 0.000 2.183 318 E HA 0.261 4.611 4.350 0.000 0.000 0.250 318 E C -0.914 175.456 176.600 -0.382 0.000 0.901 318 E CA -0.169 55.947 56.400 -0.473 0.000 0.741 318 E CB 1.275 30.563 29.700 -0.687 0.000 1.182 318 E HN 0.028 nan 8.360 nan 0.000 0.425 319 T N 1.813 116.225 114.554 -0.237 0.000 2.906 319 T HA 0.495 4.845 4.350 0.000 0.000 0.295 319 T C -2.663 172.089 174.700 0.086 0.000 1.075 319 T CA -2.158 59.871 62.100 -0.119 0.000 1.005 319 T CB 1.700 70.426 68.868 -0.236 0.000 1.136 319 T HN 0.025 nan 8.240 nan 0.000 0.498 320 P HA 0.318 nan 4.420 nan 0.000 0.276 320 P C -0.651 176.732 177.300 0.139 0.000 1.253 320 P CA -0.343 62.878 63.100 0.202 0.000 0.766 320 P CB 0.236 32.016 31.700 0.133 0.000 0.845 321 I N 1.494 122.187 120.570 0.206 0.000 3.100 321 I HA 0.525 4.695 4.170 0.000 0.000 0.312 321 I C 1.541 177.758 176.117 0.167 0.000 1.063 321 I CA -0.491 60.929 61.300 0.200 0.000 1.031 321 I CB 0.375 38.596 38.000 0.369 0.000 1.243 321 I HN 0.603 nan 8.210 nan 0.000 0.483 322 G N 2.604 111.497 108.800 0.154 0.000 2.602 322 G HA2 -0.253 3.707 3.960 0.000 0.000 0.306 322 G HA3 -0.253 3.707 3.960 0.000 0.000 0.306 322 G C -0.245 174.701 174.900 0.077 0.000 1.301 322 G CA 0.088 45.256 45.100 0.112 0.000 0.974 322 G HN 0.630 nan 8.290 nan 0.000 0.547 323 D N 1.100 121.539 120.400 0.065 0.000 2.417 323 D HA 0.300 4.940 4.640 0.000 0.000 0.250 323 D C 1.430 177.761 176.300 0.051 0.000 1.166 323 D CA 0.211 54.239 54.000 0.046 0.000 0.881 323 D CB 1.082 41.903 40.800 0.036 0.000 1.164 323 D HN 0.523 nan 8.370 nan 0.000 0.467 324 E N 1.993 122.219 120.200 0.043 0.000 2.516 324 E HA -0.198 4.152 4.350 0.000 0.000 0.206 324 E C 0.992 177.611 176.600 0.031 0.000 1.107 324 E CA 0.727 57.155 56.400 0.046 0.000 0.903 324 E CB 0.194 29.916 29.700 0.036 0.000 0.838 324 E HN 0.360 nan 8.360 nan 0.000 0.574 325 K N 0.667 121.079 120.400 0.020 0.000 1.972 325 K HA -0.186 4.135 4.320 0.000 0.000 0.227 325 K C 0.270 176.850 176.600 -0.033 0.000 1.046 325 K CA 1.852 58.137 56.287 -0.003 0.000 1.013 325 K CB -0.154 32.346 32.500 -0.000 0.000 0.741 325 K HN 0.204 nan 8.250 nan 0.000 0.446 326 D N -0.758 119.616 120.400 -0.043 0.000 2.846 326 D HA 0.131 4.771 4.640 0.000 0.000 0.279 326 D C -1.330 174.914 176.300 -0.093 0.000 1.222 326 D CA -0.321 53.606 54.000 -0.121 0.000 0.769 326 D CB 0.928 41.652 40.800 -0.127 0.000 1.299 326 D HN -0.022 nan 8.370 nan 0.000 0.537 327 S N 1.127 116.822 115.700 -0.009 0.000 2.707 327 S HA 0.515 4.985 4.470 0.000 0.000 0.312 327 S C -1.206 173.594 174.600 0.334 0.000 1.116 327 S CA -0.564 57.708 58.200 0.120 0.000 1.078 327 S CB 0.182 63.492 63.200 0.185 0.000 0.997 327 S HN 0.346 nan 8.310 nan 0.000 0.477 328 F N 5.157 125.131 119.950 0.041 0.000 2.388 328 F HA 0.270 4.797 4.527 0.000 0.000 0.358 328 F C 0.981 176.841 175.800 0.099 0.000 1.122 328 F CA -0.983 57.059 58.000 0.071 0.000 1.056 328 F CB 0.931 39.946 39.000 0.024 0.000 1.155 328 F HN 0.745 nan 8.300 nan 0.000 0.461 329 Y N 3.470 123.876 120.300 0.176 0.000 2.144 329 Y HA -0.304 4.246 4.550 0.000 0.000 0.277 329 Y C 2.184 178.149 175.900 0.108 0.000 1.229 329 Y CA 2.100 60.299 58.100 0.164 0.000 1.144 329 Y CB -0.579 37.929 38.460 0.080 0.000 0.953 329 Y HN 0.608 nan 8.280 nan 0.000 0.515 330 G N -0.713 108.085 108.800 -0.002 0.000 2.848 330 G HA2 -0.178 3.782 3.960 0.000 0.000 0.208 330 G HA3 -0.178 3.782 3.960 0.000 0.000 0.208 330 G C 1.240 176.066 174.900 -0.122 0.000 1.152 330 G CA 0.755 45.800 45.100 -0.093 0.000 0.789 330 G HN 0.609 nan 8.290 nan 0.000 0.531 331 D N 0.407 120.674 120.400 -0.221 0.000 2.277 331 D HA -0.083 4.557 4.640 0.000 0.000 0.208 331 D C 1.603 177.755 176.300 -0.247 0.000 0.962 331 D CA 0.196 54.030 54.000 -0.277 0.000 0.865 331 D CB -0.425 40.120 40.800 -0.425 0.000 0.939 331 D HN 0.278 nan 8.370 nan 0.000 0.510 332 F N 1.337 121.242 119.950 -0.074 0.000 2.234 332 F HA 0.236 4.763 4.527 0.000 0.000 0.296 332 F C 1.397 177.139 175.800 -0.097 0.000 1.089 332 F CA -0.277 57.672 58.000 -0.086 0.000 1.343 332 F CB -0.433 38.496 39.000 -0.117 0.000 1.040 332 F HN -0.161 nan 8.300 nan 0.000 0.498 333 I N 2.201 122.798 120.570 0.045 0.000 2.587 333 I HA 0.036 4.206 4.170 0.000 0.000 0.284 333 I C -1.700 174.423 176.117 0.010 0.000 1.134 333 I CA -1.479 59.819 61.300 -0.002 0.000 1.410 333 I CB -0.104 37.866 38.000 -0.050 0.000 1.392 333 I HN -0.105 nan 8.210 nan 0.000 0.545 334 P HA 0.181 nan 4.420 nan 0.000 0.293 334 P C -1.390 175.921 177.300 0.018 0.000 1.298 334 P CA -0.403 62.709 63.100 0.020 0.000 0.757 334 P CB 0.433 32.149 31.700 0.026 0.000 1.262 335 D N -2.263 118.150 120.400 0.022 0.000 2.481 335 D HA 0.204 4.844 4.640 0.000 0.000 0.244 335 D C 0.387 176.728 176.300 0.069 0.000 1.057 335 D CA -0.680 53.340 54.000 0.034 0.000 0.848 335 D CB 1.386 42.184 40.800 -0.004 0.000 1.388 335 D HN 0.333 nan 8.370 nan 0.000 0.475 336 E N 1.587 121.875 120.200 0.147 0.000 2.228 336 E HA -0.085 4.265 4.350 0.000 0.000 0.197 336 E C 1.302 178.019 176.600 0.194 0.000 0.909 336 E CA 0.416 56.902 56.400 0.144 0.000 0.911 336 E CB -0.572 29.189 29.700 0.101 0.000 0.887 336 E HN 0.755 nan 8.360 nan 0.000 0.481 337 H N 1.751 120.821 119.070 0.000 0.000 2.387 337 H HA 0.107 4.663 4.556 0.000 0.000 0.299 337 H C 0.788 176.117 175.328 0.001 0.000 1.090 337 H CA -0.082 55.966 56.048 0.001 0.000 1.332 337 H CB -0.239 29.523 29.762 0.001 0.000 1.386 337 H HN -0.035 nan 8.280 nan 0.000 0.516 338 L N 3.469 124.746 121.223 0.089 0.000 2.534 338 L HA 0.103 4.443 4.340 0.000 0.000 0.271 338 L C -2.116 174.775 176.870 0.034 0.000 1.178 338 L CA -1.786 53.068 54.840 0.024 0.000 0.907 338 L CB -0.004 42.040 42.059 -0.025 0.000 1.164 338 L HN -0.093 nan 8.230 nan 0.000 0.482 339 P HA 0.021 nan 4.420 nan 0.000 0.267 339 P C -0.139 177.171 177.300 0.016 0.000 1.328 339 P CA -0.201 62.913 63.100 0.024 0.000 0.990 339 P CB 0.496 32.209 31.700 0.021 0.000 1.168 340 S N 4.922 120.632 115.700 0.017 0.000 2.546 340 S HA 0.057 4.527 4.470 0.000 0.000 0.290 340 S C -1.202 173.404 174.600 0.011 0.000 1.290 340 S CA -0.613 57.594 58.200 0.012 0.000 1.069 340 S CB 0.015 63.223 63.200 0.014 0.000 0.846 340 S HN 0.192 nan 8.310 nan 0.000 0.495 341 P HA -0.310 nan 4.420 nan 0.000 0.233 341 P C 1.596 178.901 177.300 0.009 0.000 1.100 341 P CA 2.199 65.303 63.100 0.007 0.000 1.009 341 P CB -0.397 31.307 31.700 0.006 0.000 0.759 342 V N -0.890 119.030 119.914 0.010 0.000 2.363 342 V HA -0.309 3.811 4.120 0.000 0.000 0.254 342 V C 1.716 177.818 176.094 0.013 0.000 1.074 342 V CA 2.611 64.918 62.300 0.011 0.000 1.069 342 V CB -1.475 30.356 31.823 0.013 0.000 0.659 342 V HN 0.166 nan 8.190 nan 0.000 0.455 343 D N 0.327 120.735 120.400 0.014 0.000 2.213 343 D HA 0.112 4.752 4.640 0.000 0.000 0.205 343 D C 2.179 178.488 176.300 0.014 0.000 0.961 343 D CA 1.228 55.237 54.000 0.016 0.000 0.853 343 D CB -0.391 40.421 40.800 0.019 0.000 0.967 343 D HN 0.454 nan 8.370 nan 0.000 0.496 344 A N 0.911 123.738 122.820 0.012 0.000 1.930 344 A HA 0.061 4.381 4.320 0.000 0.000 0.217 344 A C 2.232 179.821 177.584 0.009 0.000 1.175 344 A CA 1.733 53.777 52.037 0.010 0.000 0.627 344 A CB -0.706 18.299 19.000 0.008 0.000 0.815 344 A HN 0.223 nan 8.150 nan 0.000 0.443 345 A N -1.146 121.679 122.820 0.008 0.000 1.969 345 A HA -0.018 4.302 4.320 0.000 0.000 0.218 345 A C 2.267 179.856 177.584 0.007 0.000 1.169 345 A CA 2.118 54.159 52.037 0.007 0.000 0.635 345 A CB -1.081 17.922 19.000 0.006 0.000 0.810 345 A HN 0.404 nan 8.150 nan 0.000 0.445 346 T N -0.133 114.427 114.554 0.010 0.000 2.595 346 T HA -0.183 4.167 4.350 0.000 0.000 0.264 346 T C 2.074 176.781 174.700 0.012 0.000 1.058 346 T CA 1.954 64.061 62.100 0.013 0.000 1.166 346 T CB -0.336 68.543 68.868 0.017 0.000 0.863 346 T HN 0.494 nan 8.240 nan 0.000 0.415 347 Q N 0.989 120.797 119.800 0.013 0.000 2.248 347 Q HA -0.116 4.224 4.340 0.000 0.000 0.208 347 Q C 2.507 178.513 176.000 0.010 0.000 0.984 347 Q CA 1.651 57.462 55.803 0.012 0.000 0.875 347 Q CB -0.424 28.322 28.738 0.013 0.000 0.910 347 Q HN 0.696 nan 8.270 nan 0.000 0.433 348 S N -0.612 115.092 115.700 0.008 0.000 2.335 348 S HA -0.100 4.370 4.470 0.000 0.000 0.217 348 S C 1.821 176.423 174.600 0.004 0.000 1.032 348 S CA 0.730 58.934 58.200 0.006 0.000 0.985 348 S CB -0.594 62.608 63.200 0.004 0.000 0.896 348 S HN 0.418 nan 8.310 nan 0.000 0.445 349 L N 0.868 122.092 121.223 0.002 0.000 2.027 349 L HA 0.022 4.362 4.340 0.000 0.000 0.206 349 L C 2.701 179.570 176.870 -0.001 0.000 1.074 349 L CA 1.689 56.528 54.840 -0.002 0.000 0.745 349 L CB -0.531 41.525 42.059 -0.006 0.000 0.898 349 L HN 0.465 nan 8.230 nan 0.000 0.433 350 L N -0.736 120.488 121.223 0.003 0.000 1.971 350 L HA -0.296 4.044 4.340 0.000 0.000 0.215 350 L C 2.546 179.420 176.870 0.007 0.000 1.072 350 L CA 2.178 57.022 54.840 0.006 0.000 0.758 350 L CB -0.275 41.791 42.059 0.013 0.000 0.889 350 L HN 0.166 nan 8.230 nan 0.000 0.433 351 S N -0.610 115.095 115.700 0.008 0.000 2.383 351 S HA -0.180 4.290 4.470 0.000 0.000 0.227 351 S C 1.705 176.309 174.600 0.008 0.000 1.026 351 S CA 1.520 59.725 58.200 0.009 0.000 0.981 351 S CB -0.285 62.920 63.200 0.010 0.000 0.818 351 S HN 0.525 nan 8.310 nan 0.000 0.472 352 E N 0.580 120.784 120.200 0.005 0.000 2.107 352 E HA -0.104 4.246 4.350 0.000 0.000 0.191 352 E C 2.078 178.681 176.600 0.005 0.000 0.982 352 E CA 0.812 57.215 56.400 0.005 0.000 0.809 352 E CB -0.016 29.686 29.700 0.003 0.000 0.756 352 E HN 0.212 nan 8.360 nan 0.000 0.459 353 E N 0.676 120.877 120.200 0.001 0.000 2.112 353 E HA -0.017 4.333 4.350 0.000 0.000 0.190 353 E C 1.884 178.487 176.600 0.006 0.000 0.979 353 E CA 0.497 56.897 56.400 -0.001 0.000 0.814 353 E CB -0.028 29.664 29.700 -0.014 0.000 0.762 353 E HN 0.167 nan 8.360 nan 0.000 0.460 354 L N 0.270 121.497 121.223 0.007 0.000 2.083 354 L HA -0.175 4.165 4.340 0.000 0.000 0.209 354 L C 2.237 179.118 176.870 0.019 0.000 1.083 354 L CA 1.311 56.159 54.840 0.014 0.000 0.752 354 L CB -0.168 41.900 42.059 0.015 0.000 0.899 354 L HN 0.145 nan 8.230 nan 0.000 0.433 355 E N 0.202 120.411 120.200 0.015 0.000 2.152 355 E HA -0.168 4.182 4.350 0.000 0.000 0.192 355 E C 2.087 178.698 176.600 0.019 0.000 0.983 355 E CA 1.019 57.429 56.400 0.016 0.000 0.818 355 E CB 0.183 29.890 29.700 0.012 0.000 0.758 355 E HN 0.259 nan 8.360 nan 0.000 0.467 356 K N -0.347 120.065 120.400 0.020 0.000 2.057 356 K HA -0.033 4.287 4.320 0.000 0.000 0.206 356 K C 2.122 178.746 176.600 0.039 0.000 1.050 356 K CA 1.001 57.304 56.287 0.026 0.000 0.935 356 K CB -0.102 32.414 32.500 0.026 0.000 0.715 356 K HN 0.125 nan 8.250 nan 0.000 0.439 357 A N 1.575 124.424 122.820 0.049 0.000 1.873 357 A HA -0.140 4.180 4.320 0.000 0.000 0.215 357 A C 2.108 179.722 177.584 0.051 0.000 1.186 357 A CA 1.019 53.100 52.037 0.073 0.000 0.616 357 A CB -0.579 18.468 19.000 0.080 0.000 0.823 357 A HN 0.234 nan 8.150 nan 0.000 0.442 358 L N 0.891 122.136 121.223 0.037 0.000 2.189 358 L HA -0.189 4.151 4.340 0.000 0.000 0.214 358 L C 2.649 179.531 176.870 0.020 0.000 1.097 358 L CA 2.623 57.480 54.840 0.027 0.000 0.764 358 L CB -0.378 41.694 42.059 0.022 0.000 0.900 358 L HN 0.536 nan 8.230 nan 0.000 0.436 359 S N -1.827 113.884 115.700 0.019 0.000 2.406 359 S HA -0.048 4.422 4.470 0.000 0.000 0.224 359 S C 1.727 176.332 174.600 0.008 0.000 1.030 359 S CA 0.146 58.354 58.200 0.013 0.000 0.958 359 S CB -0.391 62.816 63.200 0.012 0.000 0.811 359 S HN 0.371 nan 8.310 nan 0.000 0.489 360 K N 1.175 121.581 120.400 0.010 0.000 2.555 360 K HA 0.315 4.635 4.320 0.000 0.000 0.193 360 K C 0.576 177.166 176.600 -0.016 0.000 1.032 360 K CA 0.013 56.296 56.287 -0.005 0.000 1.004 360 K CB -0.608 31.886 32.500 -0.009 0.000 0.804 360 K HN 0.453 nan 8.250 nan 0.000 0.496 361 L N 0.379 121.601 121.223 -0.003 0.000 2.299 361 L HA 0.185 4.525 4.340 0.000 0.000 0.268 361 L C -0.318 176.550 176.870 -0.002 0.000 1.012 361 L CA -0.692 54.145 54.840 -0.004 0.000 0.816 361 L CB 1.547 43.612 42.059 0.010 0.000 1.355 361 L HN -0.072 nan 8.230 nan 0.000 0.457 362 S N -0.497 115.202 115.700 -0.002 0.000 2.528 362 S HA 0.152 4.622 4.470 0.000 0.000 0.277 362 S C 0.484 175.087 174.600 0.004 0.000 1.297 362 S CA -0.629 57.571 58.200 -0.000 0.000 1.052 362 S CB 1.239 64.438 63.200 -0.001 0.000 0.917 362 S HN 0.619 nan 8.310 nan 0.000 0.492 363 E N 2.084 122.287 120.200 0.004 0.000 2.150 363 E HA -0.137 4.213 4.350 0.000 0.000 0.193 363 E C 2.006 178.610 176.600 0.006 0.000 0.985 363 E CA 0.629 57.032 56.400 0.006 0.000 0.814 363 E CB -0.036 29.667 29.700 0.005 0.000 0.752 363 E HN 0.567 nan 8.360 nan 0.000 0.466 364 R N 0.745 121.248 120.500 0.005 0.000 2.179 364 R HA -0.248 4.092 4.340 0.000 0.000 0.238 364 R C 1.773 178.077 176.300 0.007 0.000 1.119 364 R CA 1.984 58.087 56.100 0.005 0.000 0.915 364 R CB -0.262 30.040 30.300 0.004 0.000 0.870 364 R HN 0.082 nan 8.270 nan 0.000 0.432 365 E N -1.444 118.761 120.200 0.008 0.000 2.489 365 E HA 0.157 4.507 4.350 0.000 0.000 0.204 365 E C 1.227 177.835 176.600 0.013 0.000 1.006 365 E CA 0.412 56.818 56.400 0.010 0.000 0.936 365 E CB 0.782 30.487 29.700 0.010 0.000 1.002 365 E HN 0.387 nan 8.360 nan 0.000 0.488 366 A N 0.693 123.522 122.820 0.014 0.000 1.874 366 A HA -0.089 4.231 4.320 0.000 0.000 0.214 366 A C 1.871 179.465 177.584 0.017 0.000 1.189 366 A CA 0.945 52.992 52.037 0.018 0.000 0.615 366 A CB -0.145 18.866 19.000 0.019 0.000 0.830 366 A HN 0.112 nan 8.150 nan 0.000 0.443 367 M N -0.189 119.419 119.600 0.013 0.000 2.175 367 M HA -0.050 4.431 4.480 0.000 0.000 0.264 367 M C 2.165 178.471 176.300 0.011 0.000 1.063 367 M CA 0.995 56.303 55.300 0.012 0.000 1.119 367 M CB -1.660 30.946 32.600 0.010 0.000 1.377 367 M HN 0.176 nan 8.290 nan 0.000 0.415 368 V N 1.324 121.244 119.914 0.010 0.000 2.252 368 V HA -0.275 3.845 4.120 0.000 0.000 0.249 368 V C 2.541 178.641 176.094 0.011 0.000 1.056 368 V CA 1.869 64.174 62.300 0.010 0.000 1.022 368 V CB -0.680 31.148 31.823 0.009 0.000 0.641 368 V HN 0.428 nan 8.190 nan 0.000 0.445 369 L N -0.582 120.648 121.223 0.013 0.000 2.313 369 L HA -0.033 4.307 4.340 0.000 0.000 0.214 369 L C 2.502 179.381 176.870 0.015 0.000 1.119 369 L CA 0.939 55.788 54.840 0.014 0.000 0.809 369 L CB -0.674 41.395 42.059 0.017 0.000 0.933 369 L HN 0.225 nan 8.230 nan 0.000 0.449 370 K N 1.344 121.753 120.400 0.016 0.000 2.062 370 K HA -0.069 4.251 4.320 0.000 0.000 0.205 370 K C 1.948 178.556 176.600 0.013 0.000 1.051 370 K CA 1.493 57.789 56.287 0.016 0.000 0.941 370 K CB -0.072 32.438 32.500 0.017 0.000 0.719 370 K HN 0.300 nan 8.250 nan 0.000 0.440 371 L N 0.099 121.329 121.223 0.012 0.000 2.102 371 L HA 0.024 4.364 4.340 0.000 0.000 0.202 371 L C 2.718 179.594 176.870 0.009 0.000 1.076 371 L CA 0.771 55.617 54.840 0.010 0.000 0.761 371 L CB -0.434 41.630 42.059 0.009 0.000 0.921 371 L HN 0.036 nan 8.230 nan 0.000 0.444 372 R N 0.548 121.053 120.500 0.009 0.000 2.096 372 R HA -0.126 4.214 4.340 0.000 0.000 0.235 372 R C 2.133 178.438 176.300 0.008 0.000 1.127 372 R CA 1.427 57.532 56.100 0.008 0.000 0.968 372 R CB 0.019 30.324 30.300 0.008 0.000 0.861 372 R HN 0.140 nan 8.270 nan 0.000 0.440 373 K N -1.854 118.552 120.400 0.010 0.000 2.141 373 K HA 0.202 4.522 4.320 0.000 0.000 0.202 373 K C 1.879 178.485 176.600 0.010 0.000 1.045 373 K CA 1.325 57.618 56.287 0.010 0.000 0.971 373 K CB -0.329 32.178 32.500 0.013 0.000 0.795 373 K HN 0.319 nan 8.250 nan 0.000 0.459 374 G N 0.822 109.629 108.800 0.011 0.000 2.838 374 G HA2 -0.015 3.945 3.960 0.000 0.000 0.210 374 G HA3 -0.015 3.945 3.960 0.000 0.000 0.210 374 G C 1.377 176.282 174.900 0.010 0.000 1.153 374 G CA 0.050 45.157 45.100 0.011 0.000 0.778 374 G HN 0.150 nan 8.290 nan 0.000 0.539 375 L N -0.961 120.267 121.223 0.009 0.000 2.362 375 L HA 0.519 4.859 4.340 0.000 0.000 0.204 375 L C 2.002 178.876 176.870 0.007 0.000 1.060 375 L CA 1.017 55.861 54.840 0.008 0.000 0.827 375 L CB 0.127 42.191 42.059 0.008 0.000 1.027 375 L HN 0.143 nan 8.230 nan 0.000 0.474 376 I N -1.812 118.762 120.570 0.006 0.000 3.818 376 I HA 0.275 4.445 4.170 0.000 0.000 0.242 376 I C -0.564 175.555 176.117 0.004 0.000 1.111 376 I CA -0.277 61.026 61.300 0.005 0.000 1.576 376 I CB 0.375 38.377 38.000 0.004 0.000 1.572 376 I HN -0.056 nan 8.210 nan 0.000 0.450 377 D N 0.421 120.823 120.400 0.004 0.000 2.927 377 D HA 0.417 5.057 4.640 0.000 0.000 0.219 377 D C -0.280 176.022 176.300 0.003 0.000 1.248 377 D CA 0.288 54.290 54.000 0.003 0.000 0.861 377 D CB 2.071 42.872 40.800 0.001 0.000 1.677 377 D HN 0.367 nan 8.370 nan 0.000 0.511 385 E N 0.298 120.501 120.200 0.004 0.000 2.082 385 E HA -0.179 4.171 4.350 0.000 0.000 0.215 385 E C 2.566 179.168 176.600 0.004 0.000 1.048 385 E CA 3.847 60.250 56.400 0.005 0.000 0.869 385 E CB -1.499 28.204 29.700 0.005 0.000 0.773 385 E HN 1.884 nan 8.360 nan 0.000 0.466 386 V N 0.670 120.586 119.914 0.003 0.000 2.255 386 V HA 0.082 4.202 4.120 0.000 0.000 0.247 386 V C 2.907 179.003 176.094 0.003 0.000 1.051 386 V CA 3.319 65.621 62.300 0.003 0.000 1.018 386 V CB -1.251 30.573 31.823 0.002 0.000 0.641 386 V HN 0.673 nan 8.190 nan 0.000 0.445 387 G N -1.151 107.650 108.800 0.003 0.000 2.776 387 G HA2 0.197 4.157 3.960 0.000 0.000 0.209 387 G HA3 0.197 4.157 3.960 0.000 0.000 0.209 387 G C 1.482 176.384 174.900 0.003 0.000 1.145 387 G CA 1.274 46.376 45.100 0.003 0.000 0.791 387 G HN 1.022 nan 8.290 nan 0.000 0.530 388 A N -0.344 122.478 122.820 0.004 0.000 1.943 388 A HA 0.571 4.891 4.320 0.000 0.000 0.213 388 A C 1.186 178.773 177.584 0.005 0.000 1.181 388 A CA 0.814 52.853 52.037 0.005 0.000 0.653 388 A CB -0.280 18.723 19.000 0.006 0.000 0.833 388 A HN 0.652 nan 8.150 nan 0.000 0.451 389 F N -1.926 118.027 119.950 0.005 0.000 2.404 389 F HA 0.540 5.067 4.527 0.000 0.000 0.339 389 F C 1.391 177.193 175.800 0.004 0.000 1.105 389 F CA -1.439 56.564 58.000 0.004 0.000 1.087 389 F CB -0.851 38.151 39.000 0.004 0.000 1.143 389 F HN 0.547 nan 8.300 nan 0.000 0.491 390 F N 1.312 121.264 119.950 0.003 0.000 2.024 390 F HA 0.173 4.700 4.527 0.000 0.000 0.301 390 F C 2.149 177.951 175.800 0.002 0.000 1.256 390 F CA 2.576 60.577 58.000 0.003 0.000 1.205 390 F CB -1.195 37.806 39.000 0.003 0.000 0.943 390 F HN 0.924 nan 8.300 nan 0.000 0.529 391 G N -0.829 107.972 108.800 0.002 0.000 2.651 391 G HA2 0.340 4.300 3.960 0.000 0.000 0.207 391 G HA3 0.340 4.300 3.960 0.000 0.000 0.207 391 G C 0.522 175.423 174.900 0.002 0.000 1.131 391 G CA 0.724 45.825 45.100 0.002 0.000 0.816 391 G HN 0.702 nan 8.290 nan 0.000 0.534 392 V N 3.211 123.126 119.914 0.002 0.000 2.529 392 V HA 0.199 4.319 4.120 0.000 0.000 0.292 392 V C 0.973 177.068 176.094 0.002 0.000 1.028 392 V CA -0.326 61.975 62.300 0.002 0.000 1.074 392 V CB 0.182 32.006 31.823 0.002 0.000 0.958 392 V HN 0.256 nan 8.190 nan 0.000 0.481 393 T N 4.757 119.312 114.554 0.002 0.000 2.652 393 T HA 0.093 4.443 4.350 0.000 0.000 0.345 393 T C 1.502 176.204 174.700 0.002 0.000 1.051 393 T CA -0.286 61.815 62.100 0.002 0.000 1.021 393 T CB 0.413 69.282 68.868 0.001 0.000 1.141 393 T HN 0.615 nan 8.240 nan 0.000 0.518 394 R N 0.263 120.764 120.500 0.002 0.000 2.091 394 R HA -0.137 4.203 4.340 0.000 0.000 0.238 394 R C 2.512 178.814 176.300 0.003 0.000 1.136 394 R CA 1.496 57.597 56.100 0.003 0.000 0.959 394 R CB -0.321 29.980 30.300 0.002 0.000 0.856 394 R HN 0.572 nan 8.270 nan 0.000 0.437 395 E N 0.371 120.572 120.200 0.002 0.000 2.209 395 E HA -0.137 4.213 4.350 0.000 0.000 0.196 395 E C 1.773 178.374 176.600 0.002 0.000 0.993 395 E CA 1.224 57.625 56.400 0.002 0.000 0.819 395 E CB 0.100 29.800 29.700 0.001 0.000 0.745 395 E HN 0.141 nan 8.360 nan 0.000 0.477 396 R N -0.554 119.947 120.500 0.002 0.000 2.210 396 R HA 0.110 4.450 4.340 0.000 0.000 0.203 396 R C 2.216 178.518 176.300 0.004 0.000 1.010 396 R CA 0.454 56.555 56.100 0.002 0.000 1.008 396 R CB -0.064 30.237 30.300 0.002 0.000 0.923 396 R HN 0.296 nan 8.270 nan 0.000 0.469 397 I N 0.686 121.259 120.570 0.004 0.000 2.094 397 I HA -0.281 3.889 4.170 0.000 0.000 0.234 397 I C 2.828 178.949 176.117 0.007 0.000 1.063 397 I CA 1.154 62.458 61.300 0.006 0.000 1.328 397 I CB -0.471 37.533 38.000 0.006 0.000 1.058 397 I HN 0.062 nan 8.210 nan 0.000 0.400 398 R N 0.986 121.490 120.500 0.006 0.000 2.117 398 R HA -0.249 4.091 4.340 0.000 0.000 0.243 398 R C 2.212 178.516 176.300 0.007 0.000 1.143 398 R CA 1.778 57.882 56.100 0.007 0.000 0.968 398 R CB -0.486 29.818 30.300 0.005 0.000 0.863 398 R HN 0.431 nan 8.270 nan 0.000 0.444 399 Q N 0.778 120.581 119.800 0.005 0.000 1.975 399 Q HA -0.142 4.198 4.340 0.000 0.000 0.205 399 Q C 2.241 178.244 176.000 0.005 0.000 0.990 399 Q CA 2.087 57.892 55.803 0.003 0.000 0.845 399 Q CB -0.256 28.484 28.738 0.002 0.000 0.913 399 Q HN 0.497 nan 8.270 nan 0.000 0.420 400 I N 0.082 120.655 120.570 0.006 0.000 2.584 400 I HA -0.160 4.010 4.170 0.000 0.000 0.255 400 I C 2.408 178.532 176.117 0.013 0.000 1.145 400 I CA 0.712 62.017 61.300 0.008 0.000 1.462 400 I CB -0.313 37.691 38.000 0.007 0.000 1.102 400 I HN 0.304 nan 8.210 nan 0.000 0.433 401 E N 2.036 122.244 120.200 0.014 0.000 2.012 401 E HA -0.261 4.089 4.350 0.000 0.000 0.197 401 E C 1.842 178.456 176.600 0.023 0.000 1.007 401 E CA 1.901 58.312 56.400 0.019 0.000 0.816 401 E CB -0.015 29.695 29.700 0.017 0.000 0.762 401 E HN 0.369 nan 8.360 nan 0.000 0.451 402 N N 0.023 118.735 118.700 0.020 0.000 2.381 402 N HA -0.092 4.648 4.740 0.000 0.000 0.182 402 N C 1.480 177.004 175.510 0.022 0.000 1.025 402 N CA 0.689 53.752 53.050 0.022 0.000 0.888 402 N CB 0.023 38.519 38.487 0.015 0.000 0.965 402 N HN 0.125 nan 8.380 nan 0.000 0.438 403 K N 0.749 121.159 120.400 0.017 0.000 2.242 403 K HA 0.219 4.539 4.320 0.000 0.000 0.200 403 K C 1.747 178.361 176.600 0.024 0.000 1.050 403 K CA 0.281 56.577 56.287 0.014 0.000 0.981 403 K CB 0.139 32.642 32.500 0.005 0.000 0.795 403 K HN 0.054 nan 8.250 nan 0.000 0.477 404 A N 0.777 123.612 122.820 0.026 0.000 1.898 404 A HA -0.061 4.259 4.320 0.000 0.000 0.214 404 A C 2.020 179.639 177.584 0.058 0.000 1.183 404 A CA 0.800 52.857 52.037 0.033 0.000 0.622 404 A CB -0.355 18.660 19.000 0.025 0.000 0.824 404 A HN 0.121 nan 8.150 nan 0.000 0.444 405 L N -0.124 121.133 121.223 0.056 0.000 2.191 405 L HA -0.107 4.233 4.340 0.000 0.000 0.212 405 L C 2.591 179.519 176.870 0.096 0.000 1.103 405 L CA 1.559 56.440 54.840 0.069 0.000 0.769 405 L CB -0.415 41.677 42.059 0.055 0.000 0.908 405 L HN 0.324 nan 8.230 nan 0.000 0.438 406 R N -1.423 119.133 120.500 0.095 0.000 2.112 406 R HA -0.026 4.314 4.340 0.000 0.000 0.216 406 R C 2.153 178.563 176.300 0.182 0.000 1.080 406 R CA 0.375 56.556 56.100 0.133 0.000 0.996 406 R CB -0.052 30.293 30.300 0.075 0.000 0.902 406 R HN 0.109 nan 8.270 nan 0.000 0.449 407 K N 0.797 121.277 120.400 0.133 0.000 2.097 407 K HA -0.026 4.294 4.320 0.000 0.000 0.206 407 K C 1.965 178.738 176.600 0.287 0.000 1.049 407 K CA 0.873 57.250 56.287 0.151 0.000 0.933 407 K CB -0.104 32.429 32.500 0.054 0.000 0.717 407 K HN 0.007 nan 8.250 nan 0.000 0.442 408 L N 1.139 122.517 121.223 0.259 0.000 2.056 408 L HA -0.195 4.145 4.340 0.000 0.000 0.207 408 L C 2.228 179.242 176.870 0.240 0.000 1.078 408 L CA 1.922 56.992 54.840 0.383 0.000 0.749 408 L CB -0.949 41.232 42.059 0.205 0.000 0.901 408 L HN 0.337 nan 8.230 nan 0.000 0.433 409 K N -1.333 119.164 120.400 0.161 0.000 2.062 409 K HA -0.216 4.104 4.320 0.000 0.000 0.205 409 K C 2.126 178.727 176.600 0.002 0.000 1.051 409 K CA 1.431 57.752 56.287 0.058 0.000 0.941 409 K CB -0.560 32.005 32.500 0.109 0.000 0.719 409 K HN 0.041 nan 8.250 nan 0.000 0.440 410 Y N 1.842 122.174 120.300 0.053 0.000 2.395 410 Y HA -0.111 4.439 4.550 0.000 0.000 0.293 410 Y C 2.513 178.447 175.900 0.057 0.000 1.123 410 Y CA 1.529 59.654 58.100 0.042 0.000 1.227 410 Y CB 0.005 38.496 38.460 0.052 0.000 1.012 410 Y HN 0.404 nan 8.280 nan 0.000 0.552 411 H N -1.904 117.210 119.070 0.074 0.000 2.482 411 H HA 0.030 4.586 4.556 0.000 0.000 0.286 411 H C 1.129 176.440 175.328 -0.030 0.000 1.017 411 H CA 1.134 57.198 56.048 0.027 0.000 1.322 411 H CB -0.005 29.778 29.762 0.035 0.000 1.426 411 H HN 0.187 nan 8.280 nan 0.000 0.546 412 E N 1.153 120.961 120.200 -0.654 0.000 2.409 412 E HA -0.021 4.329 4.350 0.000 0.000 0.198 412 E C 2.019 178.433 176.600 -0.309 0.000 1.024 412 E CA 0.373 56.464 56.400 -0.515 0.000 0.861 412 E CB 0.123 29.580 29.700 -0.405 0.000 0.788 412 E HN 0.447 nan 8.360 nan 0.000 0.521 413 S N 0.377 115.897 115.700 -0.299 0.000 2.406 413 S HA -0.005 4.465 4.470 0.000 0.000 0.224 413 S C 1.755 176.229 174.600 -0.210 0.000 1.030 413 S CA 0.322 58.332 58.200 -0.317 0.000 0.958 413 S CB 0.290 63.149 63.200 -0.569 0.000 0.811 413 S HN 0.193 nan 8.310 nan 0.000 0.489 414 R N 1.466 121.879 120.500 -0.145 0.000 2.089 414 R HA 0.033 4.373 4.340 0.000 0.000 0.222 414 R C 0.730 176.983 176.300 -0.077 0.000 1.151 414 R CA 1.056 57.114 56.100 -0.069 0.000 0.908 414 R CB -1.608 28.693 30.300 0.002 0.000 0.813 414 R HN 0.196 nan 8.270 nan 0.000 0.440 415 T N 4.070 118.577 114.554 -0.078 0.000 3.455 415 T HA 0.136 4.486 4.350 0.000 0.000 0.286 415 T C 0.185 174.813 174.700 -0.120 0.000 1.157 415 T CA -0.225 61.830 62.100 -0.076 0.000 1.090 415 T CB 0.044 68.885 68.868 -0.044 0.000 1.112 415 T HN -0.020 nan 8.240 nan 0.000 0.779 416 R N 3.103 123.532 120.500 -0.120 0.000 2.543 416 R HA 0.077 4.417 4.340 0.000 0.000 0.348 416 R C 0.992 177.215 176.300 -0.128 0.000 0.981 416 R CA 0.378 56.392 56.100 -0.143 0.000 1.019 416 R CB -0.025 30.195 30.300 -0.132 0.000 0.944 416 R HN 0.604 nan 8.270 nan 0.000 0.425 417 K N 1.393 121.707 120.400 -0.143 0.000 2.462 417 K HA 0.089 4.409 4.320 0.000 0.000 0.201 417 K C 1.221 177.741 176.600 -0.134 0.000 1.268 417 K CA 0.090 56.308 56.287 -0.116 0.000 0.933 417 K CB 0.407 32.850 32.500 -0.094 0.000 1.162 417 K HN 0.095 nan 8.250 nan 0.000 0.527 418 L N 1.057 122.178 121.223 -0.171 0.000 2.253 418 L HA 0.056 4.396 4.340 0.000 0.000 0.205 418 L C 2.099 178.778 176.870 -0.318 0.000 1.078 418 L CA 1.083 55.810 54.840 -0.189 0.000 0.805 418 L CB -0.623 41.337 42.059 -0.164 0.000 0.963 418 L HN 0.026 nan 8.230 nan 0.000 0.459 419 R N 1.067 121.345 120.500 -0.370 0.000 2.191 419 R HA -0.250 4.090 4.340 0.000 0.000 0.248 419 R C 0.617 176.487 176.300 -0.717 0.000 1.127 419 R CA 1.900 57.666 56.100 -0.558 0.000 0.943 419 R CB -1.574 28.515 30.300 -0.353 0.000 0.891 419 R HN 0.246 nan 8.270 nan 0.000 0.439 420 D N 1.054 121.229 120.400 -0.374 0.000 2.376 420 D HA -0.075 4.565 4.640 0.000 0.000 0.278 420 D C -0.649 175.525 176.300 -0.210 0.000 1.384 420 D CA 0.274 54.132 54.000 -0.236 0.000 1.033 420 D CB -0.363 40.368 40.800 -0.115 0.000 1.102 420 D HN 0.169 nan 8.370 nan 0.000 0.530 421 F N 3.145 123.081 119.950 -0.023 0.000 2.506 421 F HA -0.100 4.427 4.527 0.000 0.000 0.387 421 F C 1.901 177.692 175.800 -0.015 0.000 1.053 421 F CA -0.354 57.635 58.000 -0.019 0.000 1.083 421 F CB 0.318 39.309 39.000 -0.016 0.000 1.010 421 F HN 0.264 nan 8.300 nan 0.000 0.551 422 L N 1.436 122.739 121.223 0.133 0.000 2.549 422 L HA -0.098 4.242 4.340 0.000 0.000 0.230 422 L C 0.519 177.443 176.870 0.091 0.000 1.162 422 L CA 0.877 55.764 54.840 0.078 0.000 0.834 422 L CB -0.691 41.396 42.059 0.046 0.000 0.947 422 L HN 0.635 nan 8.230 nan 0.000 0.452 423 D N 0.000 120.483 120.400 0.138 0.000 6.856 423 D HA 0.000 4.640 4.640 0.000 0.000 0.175 423 D CA 0.000 54.051 54.000 0.085 0.000 0.868 423 D CB 0.000 40.833 40.800 0.055 0.000 0.688 423 D HN 0.000 nan 8.370 nan 0.000 0.683