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 3lhx_1_B DATA FIRST_RESID 79 DATA SEQUENCE SKKIAVIGEC XIELSXXXXX VKRGFGGDTL NTSVYIARQV DPAALTVHYV DATA SEQUENCE TALGTDSFSQ QXLDAWHGEN VDTSLTQRXE NRLPGLYYIE XXXXXXXTFY DATA SEQUENCE YWRNEAAAKF WLASEQSAAI CEELANFDYL YLSGISLAIL SPTSREKLLS DATA SEQUENCE LLRECRAKGG KVIFDNNYRP RLWASKEETQ QVYQQXLECT DIAFLTLDDE DATA SEQUENCE DALWGQQPVE DVIARTHNAG VKEVVVKRGA DSCLVSIAGE ALVDVPAVKL DATA SEQUENCE PKEKVIDTTA AGDSFSAGYL AVRLTGGSAE NAAKRGHLTA STVIQYRGAI DATA SEQUENCE IPREAXP 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 79 S HA 0.000 nan 4.470 nan 0.000 0.327 79 S C 0.000 174.600 174.600 -0.001 0.000 1.055 79 S CA 0.000 58.205 58.200 0.008 0.000 1.107 79 S CB 0.000 63.207 63.200 0.012 0.000 0.593 80 K N 1.800 122.220 120.400 0.032 0.000 2.139 80 K HA 0.618 4.934 4.320 -0.007 0.000 0.243 80 K C -0.836 175.793 176.600 0.048 0.000 0.983 80 K CA -1.001 55.305 56.287 0.031 0.000 0.890 80 K CB 1.192 33.767 32.500 0.125 0.000 1.090 80 K HN 0.471 nan 8.250 nan 0.000 0.445 81 K N 1.386 121.779 120.400 -0.012 0.000 2.378 81 K HA 0.439 4.755 4.320 -0.007 0.000 0.252 81 K C -1.071 175.684 176.600 0.259 0.000 0.931 81 K CA -0.628 55.662 56.287 0.006 0.000 0.794 81 K CB 2.089 34.242 32.500 -0.580 0.000 1.181 81 K HN 0.488 nan 8.250 nan 0.000 0.425 82 I N 1.406 122.251 120.570 0.458 0.000 2.433 82 I HA 0.499 4.665 4.170 -0.007 0.000 0.292 82 I C -1.164 175.283 176.117 0.550 0.000 1.001 82 I CA -0.537 61.082 61.300 0.532 0.000 1.119 82 I CB 1.379 39.597 38.000 0.364 0.000 1.289 82 I HN 0.785 nan 8.210 nan 0.000 0.438 83 A N 7.196 130.235 122.820 0.366 0.000 2.304 83 A HA 0.699 5.015 4.320 -0.007 0.000 0.323 83 A C -1.121 176.503 177.584 0.067 0.000 1.195 83 A CA -0.490 51.580 52.037 0.054 0.000 0.826 83 A CB 1.319 20.003 19.000 -0.527 0.000 1.184 83 A HN 0.488 nan 8.150 nan 0.000 0.496 84 V N 4.262 124.204 119.914 0.047 0.000 2.370 84 V HA 0.342 4.458 4.120 -0.007 0.000 0.283 84 V C -0.243 175.740 176.094 -0.185 0.000 1.023 84 V CA -0.087 62.265 62.300 0.086 0.000 0.857 84 V CB 1.027 32.944 31.823 0.157 0.000 0.985 84 V HN 0.736 nan 8.190 nan 0.000 0.443 85 I N 4.639 125.116 120.570 -0.155 0.000 2.354 85 I HA 0.828 4.994 4.170 -0.007 0.000 0.292 85 I C 0.778 176.717 176.117 -0.296 0.000 0.989 85 I CA 0.290 61.345 61.300 -0.409 0.000 1.188 85 I CB 1.531 39.371 38.000 -0.267 0.000 1.342 85 I HN 0.834 nan 8.210 nan 0.000 0.457 86 G N 5.083 113.581 108.800 -0.502 0.000 2.441 86 G HA2 0.176 4.132 3.960 -0.007 0.000 0.225 86 G HA3 0.176 4.132 3.960 -0.007 0.000 0.225 86 G C -1.805 173.005 174.900 -0.149 0.000 1.200 86 G CA -0.528 44.451 45.100 -0.202 0.000 0.947 86 G HN 0.520 nan 8.290 nan 0.000 0.484 87 E N -1.237 118.993 120.200 0.051 0.000 2.238 87 E HA 0.593 4.939 4.350 -0.007 0.000 0.267 87 E C -0.918 175.817 176.600 0.225 0.000 0.887 87 E CA -0.726 55.751 56.400 0.128 0.000 0.769 87 E CB 2.270 32.005 29.700 0.060 0.000 1.187 87 E HN 0.710 nan 8.360 nan 0.000 0.416 91 E N 7.218 127.391 120.200 -0.044 0.000 2.158 91 E HA 0.708 5.054 4.350 -0.007 0.000 0.271 91 E C -1.855 174.490 176.600 -0.425 0.000 0.911 91 E CA -0.607 55.486 56.400 -0.512 0.000 0.767 91 E CB 1.612 31.069 29.700 -0.406 0.000 1.120 91 E HN 0.518 nan 8.360 nan 0.000 0.405 92 L N 3.483 124.358 121.223 -0.579 0.000 2.341 92 L HA 0.442 4.778 4.340 -0.007 0.000 0.278 92 L C -0.125 176.241 176.870 -0.839 0.000 1.005 92 L CA -0.560 53.882 54.840 -0.664 0.000 0.818 92 L CB 1.935 43.523 42.059 -0.784 0.000 1.259 92 L HN 0.628 nan 8.230 nan 0.000 0.418 100 K N 3.044 123.382 120.400 -0.104 0.000 2.281 100 K HA 0.977 5.293 4.320 -0.007 0.000 0.242 100 K C -0.532 175.995 176.600 -0.121 0.000 0.971 100 K CA -0.941 55.292 56.287 -0.089 0.000 0.834 100 K CB 2.486 34.940 32.500 -0.078 0.000 1.181 100 K HN 0.793 nan 8.250 nan 0.000 0.435 101 R N 0.490 120.948 120.500 -0.070 0.000 2.437 101 R HA 0.674 5.010 4.340 -0.007 0.000 0.310 101 R C 0.028 176.311 176.300 -0.028 0.000 0.955 101 R CA 0.047 56.117 56.100 -0.051 0.000 0.851 101 R CB 1.413 31.734 30.300 0.035 0.000 1.161 101 R HN 0.919 nan 8.270 nan 0.000 0.446 102 G N 2.918 111.687 108.800 -0.052 0.000 3.214 102 G HA2 0.557 4.513 3.960 -0.007 0.000 0.188 102 G HA3 0.557 4.513 3.960 -0.007 0.000 0.188 102 G C -1.344 173.613 174.900 0.096 0.000 1.126 102 G CA -0.624 44.444 45.100 -0.053 0.000 0.796 102 G HN 0.529 nan 8.290 nan 0.000 0.631 103 F N -1.984 118.023 119.950 0.095 0.000 2.645 103 F HA 0.849 5.373 4.527 -0.006 0.000 0.310 103 F C -0.187 175.762 175.800 0.248 0.000 1.102 103 F CA -0.872 57.240 58.000 0.186 0.000 0.952 103 F CB 1.925 41.051 39.000 0.211 0.000 1.326 103 F HN 0.999 nan 8.300 nan 0.000 0.456 104 G N -0.193 108.963 108.800 0.595 0.000 2.752 104 G HA2 0.630 4.586 3.960 -0.007 0.000 0.298 104 G HA3 0.630 4.586 3.960 -0.007 0.000 0.298 104 G C -1.505 173.587 174.900 0.321 0.000 1.434 104 G CA -0.369 45.003 45.100 0.453 0.000 1.004 104 G HN 1.494 nan 8.290 nan 0.000 0.560 105 G N 1.105 109.997 108.800 0.152 0.000 2.691 105 G HA2 0.545 4.501 3.960 -0.007 0.000 0.298 105 G HA3 0.545 4.501 3.960 -0.007 0.000 0.298 105 G C 0.331 175.242 174.900 0.018 0.000 1.471 105 G CA 0.468 45.596 45.100 0.047 0.000 0.912 105 G HN 0.730 nan 8.290 nan 0.000 0.553 106 D N 0.978 121.375 120.400 -0.005 0.000 2.106 106 D HA -0.237 4.399 4.640 -0.007 0.000 0.191 106 D C 2.123 178.456 176.300 0.054 0.000 0.997 106 D CA 2.624 56.633 54.000 0.016 0.000 0.834 106 D CB -1.036 39.762 40.800 -0.004 0.000 0.956 106 D HN 0.575 nan 8.370 nan 0.000 0.448 107 T N -0.886 113.732 114.554 0.106 0.000 2.867 107 T HA -0.084 4.262 4.350 -0.007 0.000 0.268 107 T C 2.088 176.813 174.700 0.041 0.000 1.057 107 T CA 0.852 63.063 62.100 0.185 0.000 1.136 107 T CB -0.524 68.525 68.868 0.302 0.000 0.874 107 T HN 0.144 nan 8.240 nan 0.000 0.466 108 L N 2.224 123.339 121.223 -0.180 0.000 2.017 108 L HA -0.098 4.238 4.340 -0.007 0.000 0.208 108 L C 1.981 178.610 176.870 -0.401 0.000 1.073 108 L CA 2.005 56.396 54.840 -0.749 0.000 0.745 108 L CB -1.506 39.978 42.059 -0.958 0.000 0.894 108 L HN 0.387 nan 8.230 nan 0.000 0.432 109 N N -0.817 117.787 118.700 -0.159 0.000 2.037 109 N HA -0.221 4.515 4.740 -0.007 0.000 0.196 109 N C 1.567 177.072 175.510 -0.007 0.000 1.034 109 N CA 2.157 55.174 53.050 -0.055 0.000 0.861 109 N CB -0.264 38.286 38.487 0.104 0.000 1.039 109 N HN 0.369 nan 8.380 nan 0.000 0.427 110 T N 0.316 114.863 114.554 -0.011 0.000 2.720 110 T HA -0.113 4.233 4.350 -0.007 0.000 0.268 110 T C 2.144 176.761 174.700 -0.139 0.000 1.037 110 T CA 1.222 63.289 62.100 -0.055 0.000 1.144 110 T CB -0.297 68.471 68.868 -0.166 0.000 0.864 110 T HN 0.187 nan 8.240 nan 0.000 0.444 111 S N 0.752 116.330 115.700 -0.203 0.000 2.370 111 S HA -0.093 4.373 4.470 -0.007 0.000 0.226 111 S C 2.300 176.772 174.600 -0.213 0.000 1.033 111 S CA 0.864 58.938 58.200 -0.211 0.000 1.011 111 S CB -0.522 62.510 63.200 -0.281 0.000 0.852 111 S HN 0.272 nan 8.310 nan 0.000 0.457 112 V N 0.498 120.238 119.914 -0.289 0.000 2.307 112 V HA -0.168 3.948 4.120 -0.007 0.000 0.245 112 V C 1.956 177.884 176.094 -0.277 0.000 1.045 112 V CA 1.611 63.722 62.300 -0.315 0.000 1.024 112 V CB -0.807 30.768 31.823 -0.413 0.000 0.651 112 V HN 0.464 nan 8.190 nan 0.000 0.449 113 Y N -0.205 120.029 120.300 -0.110 0.000 2.224 113 Y HA -0.143 4.406 4.550 -0.003 0.000 0.289 113 Y C 2.238 178.077 175.900 -0.102 0.000 1.146 113 Y CA 1.339 59.380 58.100 -0.098 0.000 1.182 113 Y CB -0.638 37.764 38.460 -0.098 0.000 0.983 113 Y HN 0.187 nan 8.280 nan 0.000 0.524 114 I N -0.524 120.052 120.570 0.009 0.000 2.179 114 I HA -0.333 3.833 4.170 -0.007 0.000 0.242 114 I C 2.579 178.680 176.117 -0.028 0.000 1.088 114 I CA 1.316 62.597 61.300 -0.032 0.000 1.357 114 I CB -0.682 37.275 38.000 -0.072 0.000 1.051 114 I HN 0.167 nan 8.210 nan 0.000 0.409 115 A N 0.649 123.440 122.820 -0.049 0.000 1.972 115 A HA -0.185 4.131 4.320 -0.007 0.000 0.219 115 A C 2.359 179.924 177.584 -0.031 0.000 1.169 115 A CA 1.399 53.410 52.037 -0.042 0.000 0.635 115 A CB -0.564 18.398 19.000 -0.063 0.000 0.810 115 A HN 0.337 nan 8.150 nan 0.000 0.446 116 R N -0.932 119.548 120.500 -0.032 0.000 2.189 116 R HA -0.039 4.297 4.340 -0.007 0.000 0.218 116 R C 1.714 178.014 176.300 0.001 0.000 1.074 116 R CA 1.311 57.402 56.100 -0.016 0.000 0.991 116 R CB -0.073 30.223 30.300 -0.007 0.000 0.883 116 R HN 0.670 nan 8.270 nan 0.000 0.457 117 Q N -0.208 119.593 119.800 0.002 0.000 2.280 117 Q HA 0.094 4.430 4.340 -0.007 0.000 0.228 117 Q C 0.181 176.174 176.000 -0.011 0.000 0.857 117 Q CA -0.001 55.800 55.803 -0.003 0.000 0.939 117 Q CB 1.445 30.178 28.738 -0.007 0.000 1.114 117 Q HN 0.104 nan 8.270 nan 0.000 0.514 118 V N -1.724 118.184 119.914 -0.010 0.000 2.732 118 V HA 0.416 4.532 4.120 -0.007 0.000 0.310 118 V C -0.433 175.660 176.094 -0.002 0.000 1.053 118 V CA -1.215 61.081 62.300 -0.007 0.000 0.957 118 V CB 1.838 33.659 31.823 -0.003 0.000 1.018 118 V HN -0.089 nan 8.190 nan 0.000 0.452 119 D N 4.379 124.780 120.400 0.001 0.000 2.358 119 D HA 0.296 4.932 4.640 -0.007 0.000 0.258 119 D C -1.330 174.976 176.300 0.010 0.000 1.223 119 D CA -2.012 51.990 54.000 0.004 0.000 0.886 119 D CB 1.745 42.548 40.800 0.004 0.000 1.120 119 D HN 0.482 nan 8.370 nan 0.000 0.482 120 P HA -0.092 nan 4.420 nan 0.000 0.225 120 P C 0.881 178.191 177.300 0.017 0.000 1.148 120 P CA 0.567 63.674 63.100 0.012 0.000 0.779 120 P CB 0.154 31.856 31.700 0.004 0.000 0.780 121 A N 0.244 123.072 122.820 0.013 0.000 2.015 121 A HA 0.069 4.385 4.320 -0.007 0.000 0.219 121 A C 2.323 179.919 177.584 0.019 0.000 1.163 121 A CA 1.725 53.770 52.037 0.013 0.000 0.646 121 A CB -1.077 17.929 19.000 0.009 0.000 0.806 121 A HN 0.267 nan 8.150 nan 0.000 0.448 122 A N -1.957 120.877 122.820 0.023 0.000 1.956 122 A HA 0.541 4.857 4.320 -0.007 0.000 0.212 122 A C 0.482 178.098 177.584 0.054 0.000 1.188 122 A CA 0.956 53.013 52.037 0.033 0.000 0.675 122 A CB 0.055 19.071 19.000 0.027 0.000 0.845 122 A HN 0.855 nan 8.150 nan 0.000 0.455 123 L N 0.313 121.569 121.223 0.054 0.000 2.614 123 L HA 0.452 4.788 4.340 -0.007 0.000 0.264 123 L C -0.525 176.392 176.870 0.078 0.000 0.940 123 L CA 0.019 54.911 54.840 0.086 0.000 0.903 123 L CB 1.922 44.035 42.059 0.091 0.000 1.306 123 L HN 0.220 nan 8.230 nan 0.000 0.410 124 T N 1.506 116.128 114.554 0.113 0.000 2.902 124 T HA 0.786 5.132 4.350 -0.007 0.000 0.283 124 T C -0.399 174.403 174.700 0.171 0.000 1.009 124 T CA -0.774 61.380 62.100 0.091 0.000 1.051 124 T CB 1.706 70.626 68.868 0.087 0.000 0.999 124 T HN 0.352 nan 8.240 nan 0.000 0.474 125 V N 3.869 123.803 119.914 0.032 0.000 2.370 125 V HA 0.374 4.490 4.120 -0.007 0.000 0.283 125 V C -0.185 175.883 176.094 -0.044 0.000 1.023 125 V CA -0.785 61.566 62.300 0.085 0.000 0.857 125 V CB 0.703 32.533 31.823 0.013 0.000 0.985 125 V HN 0.917 nan 8.190 nan 0.000 0.443 126 H N 4.084 123.257 119.070 0.172 0.000 2.505 126 H HA 0.338 4.890 4.556 -0.007 0.000 0.338 126 H C -1.416 173.966 175.328 0.091 0.000 1.057 126 H CA -0.498 55.648 56.048 0.163 0.000 1.202 126 H CB 2.095 32.011 29.762 0.256 0.000 1.466 126 H HN 0.616 nan 8.280 nan 0.000 0.499 127 Y N 2.820 123.108 120.300 -0.020 0.000 2.313 127 Y HA 0.226 4.772 4.550 -0.007 0.000 0.332 127 Y C -0.529 175.290 175.900 -0.135 0.000 1.071 127 Y CA -0.556 57.451 58.100 -0.156 0.000 1.169 127 Y CB 0.901 39.139 38.460 -0.370 0.000 1.192 127 Y HN 0.322 nan 8.280 nan 0.000 0.487 128 V N 6.579 126.082 119.914 -0.684 0.000 2.326 128 V HA 0.524 4.640 4.120 -0.007 0.000 0.281 128 V C -0.079 175.421 176.094 -0.990 0.000 1.015 128 V CA -0.266 61.615 62.300 -0.699 0.000 0.823 128 V CB 1.012 32.381 31.823 -0.757 0.000 1.009 128 V HN 0.942 nan 8.190 nan 0.000 0.436 129 T N 3.140 117.322 114.554 -0.621 0.000 2.637 129 T HA 0.846 5.192 4.350 -0.007 0.000 0.303 129 T C -1.520 173.121 174.700 -0.099 0.000 1.288 129 T CA 0.310 62.135 62.100 -0.459 0.000 1.040 129 T CB 1.927 70.649 68.868 -0.243 0.000 1.644 129 T HN 0.961 nan 8.240 nan 0.000 0.480 130 A N 0.729 123.586 122.820 0.061 0.000 2.454 130 A HA 0.907 5.223 4.320 -0.007 0.000 0.302 130 A C -1.515 176.172 177.584 0.171 0.000 1.079 130 A CA -0.593 51.538 52.037 0.157 0.000 0.731 130 A CB 1.116 20.256 19.000 0.233 0.000 1.299 130 A HN 0.758 nan 8.150 nan 0.000 0.413 131 L N 0.359 121.675 121.223 0.155 0.000 2.251 131 L HA 0.767 5.103 4.340 -0.007 0.000 0.244 131 L C 0.879 177.821 176.870 0.119 0.000 1.095 131 L CA -0.967 53.953 54.840 0.134 0.000 0.910 131 L CB 2.056 44.166 42.059 0.086 0.000 1.516 131 L HN 0.892 nan 8.230 nan 0.000 0.429 132 G N -1.188 107.675 108.800 0.105 0.000 2.557 132 G HA2 0.427 4.383 3.960 -0.007 0.000 0.302 132 G HA3 0.427 4.383 3.960 -0.007 0.000 0.302 132 G C 0.364 175.305 174.900 0.068 0.000 1.311 132 G CA 0.274 45.430 45.100 0.094 0.000 1.030 132 G HN 0.618 nan 8.290 nan 0.000 0.509 133 T N -1.747 112.843 114.554 0.060 0.000 3.206 133 T HA 0.168 4.514 4.350 -0.007 0.000 0.253 133 T C 0.481 175.201 174.700 0.033 0.000 1.042 133 T CA 0.109 62.233 62.100 0.040 0.000 0.931 133 T CB -0.409 68.480 68.868 0.035 0.000 1.029 133 T HN 0.604 nan 8.240 nan 0.000 0.564 134 D N 1.576 122.009 120.400 0.056 0.000 2.433 134 D HA 0.083 4.719 4.640 -0.007 0.000 0.255 134 D C 1.270 177.579 176.300 0.014 0.000 1.226 134 D CA -0.029 54.007 54.000 0.060 0.000 1.015 134 D CB 1.163 42.055 40.800 0.154 0.000 1.091 134 D HN 0.270 nan 8.370 nan 0.000 0.527 135 S N -1.046 114.622 115.700 -0.055 0.000 2.446 135 S HA -0.070 4.396 4.470 -0.007 0.000 0.225 135 S C 1.890 176.377 174.600 -0.188 0.000 1.016 135 S CA -0.104 58.002 58.200 -0.157 0.000 0.943 135 S CB -0.665 62.395 63.200 -0.234 0.000 0.786 135 S HN 0.463 nan 8.310 nan 0.000 0.508 136 F N 2.871 122.797 119.950 -0.040 0.000 2.134 136 F HA -0.024 4.499 4.527 -0.007 0.000 0.299 136 F C 2.959 178.696 175.800 -0.105 0.000 1.097 136 F CA 1.338 59.311 58.000 -0.044 0.000 1.264 136 F CB -0.959 38.040 39.000 -0.003 0.000 1.001 136 F HN 0.180 nan 8.300 nan 0.000 0.479 137 S N -0.574 115.184 115.700 0.097 0.000 2.368 137 S HA -0.271 4.195 4.470 -0.007 0.000 0.225 137 S C 1.941 176.422 174.600 -0.198 0.000 1.030 137 S CA 1.360 59.524 58.200 -0.060 0.000 0.999 137 S CB -0.431 62.768 63.200 -0.002 0.000 0.844 137 S HN 0.309 nan 8.310 nan 0.000 0.459 138 Q N 1.577 121.296 119.800 -0.134 0.000 2.061 138 Q HA -0.034 4.302 4.340 -0.007 0.000 0.204 138 Q C 1.079 176.940 176.000 -0.232 0.000 0.984 138 Q CA 1.422 57.130 55.803 -0.160 0.000 0.846 138 Q CB -0.367 28.309 28.738 -0.104 0.000 0.902 138 Q HN 0.584 nan 8.270 nan 0.000 0.421 142 D N 1.694 121.842 120.400 -0.420 0.000 2.092 142 D HA -0.127 4.509 4.640 -0.007 0.000 0.193 142 D C 2.037 178.248 176.300 -0.149 0.000 0.994 142 D CA 1.916 55.825 54.000 -0.151 0.000 0.828 142 D CB -0.032 40.710 40.800 -0.096 0.000 0.963 142 D HN 0.399 nan 8.370 nan 0.000 0.450 143 A N 0.621 123.300 122.820 -0.236 0.000 1.972 143 A HA -0.171 4.145 4.320 -0.007 0.000 0.219 143 A C 1.952 179.566 177.584 0.049 0.000 1.169 143 A CA 1.084 53.090 52.037 -0.051 0.000 0.635 143 A CB -0.922 18.129 19.000 0.086 0.000 0.810 143 A HN 0.253 nan 8.150 nan 0.000 0.446 144 W N -0.376 120.739 121.300 -0.308 0.000 2.418 144 W HA -0.015 4.641 4.660 -0.006 0.000 0.292 144 W C 2.154 178.568 176.519 -0.176 0.000 1.213 144 W CA 0.862 58.031 57.345 -0.294 0.000 1.283 144 W CB -1.486 27.729 29.460 -0.408 0.000 1.119 144 W HN 0.642 nan 8.180 nan 0.000 0.542 145 H N -1.232 117.914 119.070 0.126 0.000 2.421 145 H HA -0.034 4.518 4.556 -0.007 0.000 0.298 145 H C 2.438 177.790 175.328 0.039 0.000 1.087 145 H CA 1.100 57.186 56.048 0.062 0.000 1.330 145 H CB -0.530 29.247 29.762 0.025 0.000 1.388 145 H HN 0.119 nan 8.280 nan 0.000 0.526 146 G N 0.423 109.310 108.800 0.145 0.000 2.509 146 G HA2 -0.169 3.787 3.960 -0.007 0.000 0.218 146 G HA3 -0.169 3.787 3.960 -0.007 0.000 0.218 146 G C 1.263 176.202 174.900 0.066 0.000 1.124 146 G CA 0.435 45.588 45.100 0.088 0.000 0.776 146 G HN 0.346 nan 8.290 nan 0.000 0.547 147 E N 0.375 120.618 120.200 0.072 0.000 2.476 147 E HA 0.059 4.405 4.350 -0.007 0.000 0.196 147 E C 0.303 176.911 176.600 0.013 0.000 1.029 147 E CA -0.290 56.125 56.400 0.025 0.000 0.896 147 E CB -0.130 29.573 29.700 0.004 0.000 1.012 147 E HN 0.542 nan 8.360 nan 0.000 0.475 148 N N -0.248 118.479 118.700 0.046 0.000 2.747 148 N HA -0.154 4.582 4.740 -0.007 0.000 0.249 148 N C -0.836 174.681 175.510 0.011 0.000 1.107 148 N CA 0.332 53.401 53.050 0.032 0.000 0.707 148 N CB -1.130 37.361 38.487 0.006 0.000 1.054 148 N HN -0.078 nan 8.380 nan 0.000 0.555 149 V N 0.581 120.516 119.914 0.035 0.000 2.383 149 V HA 0.159 4.275 4.120 -0.007 0.000 0.275 149 V C 0.385 176.539 176.094 0.100 0.000 1.036 149 V CA -0.595 61.709 62.300 0.007 0.000 0.889 149 V CB 1.524 33.310 31.823 -0.062 0.000 0.985 149 V HN 0.162 nan 8.190 nan 0.000 0.459 150 D N 3.882 124.281 120.400 -0.002 0.000 2.343 150 D HA 0.081 4.717 4.640 -0.007 0.000 0.255 150 D C 0.925 177.331 176.300 0.176 0.000 1.187 150 D CA 0.039 54.060 54.000 0.035 0.000 0.875 150 D CB 1.779 42.400 40.800 -0.297 0.000 1.136 150 D HN 0.715 nan 8.370 nan 0.000 0.469 151 T N -0.465 114.273 114.554 0.306 0.000 3.174 151 T HA 0.018 4.364 4.350 -0.007 0.000 0.269 151 T C 1.486 176.341 174.700 0.258 0.000 1.017 151 T CA 0.063 62.352 62.100 0.315 0.000 0.899 151 T CB -0.218 68.873 68.868 0.373 0.000 1.077 151 T HN 0.233 nan 8.240 nan 0.000 0.552 152 S N 1.028 116.869 115.700 0.235 0.000 2.547 152 S HA 0.119 4.585 4.470 -0.007 0.000 0.235 152 S C 1.361 176.059 174.600 0.164 0.000 0.980 152 S CA 0.232 58.544 58.200 0.188 0.000 0.941 152 S CB -0.655 62.651 63.200 0.177 0.000 0.763 152 S HN 0.607 nan 8.310 nan 0.000 0.532 153 L N 0.853 122.168 121.223 0.154 0.000 2.808 153 L HA 0.293 4.629 4.340 -0.007 0.000 0.246 153 L C 0.135 177.030 176.870 0.042 0.000 1.153 153 L CA -0.164 54.727 54.840 0.085 0.000 0.956 153 L CB 0.416 42.490 42.059 0.027 0.000 1.270 153 L HN 0.160 nan 8.230 nan 0.000 0.528 154 T N 0.671 115.274 114.554 0.082 0.000 2.845 154 T HA 0.331 4.677 4.350 -0.007 0.000 0.288 154 T C -0.045 174.720 174.700 0.110 0.000 0.980 154 T CA -0.204 61.942 62.100 0.076 0.000 1.071 154 T CB 1.328 70.293 68.868 0.161 0.000 0.941 154 T HN 0.135 nan 8.240 nan 0.000 0.487 155 Q N 2.094 121.965 119.800 0.118 0.000 2.222 155 Q HA 0.535 4.871 4.340 -0.007 0.000 0.252 155 Q C 0.185 176.257 176.000 0.120 0.000 0.926 155 Q CA -0.960 54.919 55.803 0.127 0.000 0.899 155 Q CB 1.574 30.405 28.738 0.154 0.000 1.250 155 Q HN 0.358 nan 8.270 nan 0.000 0.441 159 N N 0.485 119.205 118.700 0.033 0.000 2.376 159 N HA 0.222 4.958 4.740 -0.007 0.000 0.249 159 N C -0.863 174.670 175.510 0.038 0.000 1.140 159 N CA -0.056 53.010 53.050 0.027 0.000 0.870 159 N CB 0.536 39.027 38.487 0.006 0.000 1.124 159 N HN -0.140 nan 8.380 nan 0.000 0.505 160 R N 0.217 120.756 120.500 0.066 0.000 2.795 160 R HA 0.518 4.854 4.340 -0.007 0.000 0.275 160 R C -0.831 175.535 176.300 0.110 0.000 0.981 160 R CA -0.646 55.514 56.100 0.100 0.000 0.917 160 R CB 1.749 32.134 30.300 0.142 0.000 1.202 160 R HN 0.033 nan 8.270 nan 0.000 0.469 161 L N 1.739 123.034 121.223 0.120 0.000 2.304 161 L HA 0.581 4.917 4.340 -0.007 0.000 0.268 161 L C -2.021 174.926 176.870 0.128 0.000 1.010 161 L CA -2.195 52.713 54.840 0.115 0.000 0.813 161 L CB 1.907 44.018 42.059 0.087 0.000 1.315 161 L HN 0.234 nan 8.230 nan 0.000 0.445 162 P HA 0.098 nan 4.420 nan 0.000 0.273 162 P C -0.390 176.992 177.300 0.137 0.000 1.250 162 P CA -0.278 62.901 63.100 0.133 0.000 0.793 162 P CB 0.396 32.171 31.700 0.125 0.000 1.011 163 G N 0.012 108.918 108.800 0.176 0.000 2.634 163 G HA2 0.474 4.430 3.960 -0.007 0.000 0.255 163 G HA3 0.474 4.430 3.960 -0.007 0.000 0.255 163 G C -1.290 173.765 174.900 0.259 0.000 1.205 163 G CA -0.299 44.933 45.100 0.219 0.000 0.884 163 G HN 0.554 nan 8.290 nan 0.000 0.549 164 L N 0.429 121.863 121.223 0.351 0.000 2.422 164 L HA 0.770 5.106 4.340 -0.007 0.000 0.264 164 L C -1.254 175.974 176.870 0.597 0.000 0.984 164 L CA -1.248 53.810 54.840 0.364 0.000 0.819 164 L CB 2.076 44.235 42.059 0.167 0.000 1.330 164 L HN 0.755 nan 8.230 nan 0.000 0.410 165 Y N 2.127 122.616 120.300 0.315 0.000 2.581 165 Y HA 0.668 5.213 4.550 -0.007 0.000 0.345 165 Y C -2.018 174.044 175.900 0.270 0.000 1.036 165 Y CA -1.197 57.058 58.100 0.259 0.000 1.042 165 Y CB 1.482 39.973 38.460 0.051 0.000 1.289 165 Y HN 0.538 nan 8.280 nan 0.000 0.471 166 Y N 2.916 123.322 120.300 0.177 0.000 2.373 166 Y HA 0.648 5.194 4.550 -0.007 0.000 0.336 166 Y C -1.306 174.650 175.900 0.094 0.000 0.979 166 Y CA -1.600 56.557 58.100 0.095 0.000 1.080 166 Y CB 1.545 40.168 38.460 0.270 0.000 1.190 166 Y HN 0.694 nan 8.280 nan 0.000 0.446 167 I N 5.016 125.562 120.570 -0.040 0.000 2.339 167 I HA 0.252 4.418 4.170 -0.007 0.000 0.290 167 I C 0.238 176.386 176.117 0.052 0.000 0.994 167 I CA -0.774 60.475 61.300 -0.085 0.000 1.191 167 I CB 1.411 39.307 38.000 -0.172 0.000 1.343 167 I HN 0.623 nan 8.210 nan 0.000 0.458 177 F N 1.956 121.752 119.950 -0.257 0.000 2.450 177 F HA 0.744 5.266 4.527 -0.008 0.000 0.332 177 F C -0.350 175.113 175.800 -0.561 0.000 1.093 177 F CA -0.755 57.090 58.000 -0.259 0.000 1.003 177 F CB 1.212 40.158 39.000 -0.091 0.000 1.151 177 F HN 0.504 nan 8.300 nan 0.000 0.474 178 Y N 1.504 121.728 120.300 -0.126 0.000 2.425 178 Y HA 0.528 5.074 4.550 -0.006 0.000 0.344 178 Y C -1.174 174.454 175.900 -0.454 0.000 0.969 178 Y CA -1.243 56.714 58.100 -0.239 0.000 1.052 178 Y CB 1.595 39.995 38.460 -0.100 0.000 1.215 178 Y HN 0.438 nan 8.280 nan 0.000 0.451 179 Y N 1.178 121.388 120.300 -0.149 0.000 2.409 179 Y HA 0.350 4.896 4.550 -0.007 0.000 0.343 179 Y C -0.754 174.917 175.900 -0.381 0.000 0.973 179 Y CA -1.226 56.850 58.100 -0.040 0.000 1.064 179 Y CB 1.959 40.410 38.460 -0.015 0.000 1.207 179 Y HN 0.610 nan 8.280 nan 0.000 0.452 180 W N 5.244 126.721 121.300 0.295 0.000 2.165 180 W HA 0.302 4.957 4.660 -0.007 0.000 0.288 180 W C 0.383 177.011 176.519 0.183 0.000 0.900 180 W CA -0.387 57.072 57.345 0.191 0.000 1.914 180 W CB 0.975 30.514 29.460 0.132 0.000 2.091 180 W HN 0.737 nan 8.180 nan 0.000 0.399 181 R N -0.957 119.702 120.500 0.265 0.000 2.509 181 R HA 0.094 4.430 4.340 -0.007 0.000 0.297 181 R C 0.718 177.081 176.300 0.104 0.000 0.951 181 R CA -0.145 56.073 56.100 0.196 0.000 1.103 181 R CB -0.223 30.170 30.300 0.155 0.000 1.283 181 R HN -0.089 nan 8.270 nan 0.000 0.534 182 N N 1.734 120.492 118.700 0.097 0.000 2.521 182 N HA -0.048 4.688 4.740 -0.007 0.000 0.188 182 N C 0.212 175.794 175.510 0.121 0.000 1.146 182 N CA 0.713 53.798 53.050 0.058 0.000 0.893 182 N CB 0.306 38.818 38.487 0.041 0.000 0.975 182 N HN 0.430 nan 8.380 nan 0.000 0.451 183 E N -0.967 119.338 120.200 0.175 0.000 2.660 183 E HA 0.255 4.601 4.350 -0.007 0.000 0.216 183 E C -0.352 176.433 176.600 0.308 0.000 0.986 183 E CA -0.377 56.189 56.400 0.276 0.000 1.037 183 E CB 0.732 30.563 29.700 0.219 0.000 1.041 183 E HN 0.253 nan 8.360 nan 0.000 0.480 184 A N 1.282 124.215 122.820 0.189 0.000 2.565 184 A HA 0.197 4.513 4.320 -0.007 0.000 0.237 184 A C 1.626 179.352 177.584 0.237 0.000 1.053 184 A CA 0.777 52.918 52.037 0.174 0.000 0.755 184 A CB 0.295 19.358 19.000 0.105 0.000 0.980 184 A HN 0.337 nan 8.150 nan 0.000 0.506 185 A N 2.945 125.928 122.820 0.271 0.000 1.927 185 A HA -0.022 4.294 4.320 -0.007 0.000 0.220 185 A C 2.422 180.156 177.584 0.249 0.000 1.185 185 A CA 2.725 54.955 52.037 0.322 0.000 0.639 185 A CB -1.100 18.037 19.000 0.229 0.000 0.820 185 A HN 1.959 nan 8.150 nan 0.000 0.451 186 A N -0.267 122.640 122.820 0.145 0.000 2.032 186 A HA -0.205 4.111 4.320 -0.007 0.000 0.221 186 A C 2.002 179.608 177.584 0.038 0.000 1.165 186 A CA 1.867 53.966 52.037 0.103 0.000 0.645 186 A CB -0.473 18.571 19.000 0.073 0.000 0.807 186 A HN 0.636 nan 8.150 nan 0.000 0.453 187 K N -1.544 118.707 120.400 -0.248 0.000 2.362 187 K HA -0.056 4.260 4.320 -0.007 0.000 0.200 187 K C 0.173 176.384 176.600 -0.649 0.000 1.046 187 K CA 1.080 57.004 56.287 -0.606 0.000 0.952 187 K CB -0.151 31.666 32.500 -1.137 0.000 0.753 187 K HN 0.576 nan 8.250 nan 0.000 0.466 188 F N -0.226 119.790 119.950 0.110 0.000 2.654 188 F HA 0.114 4.637 4.527 -0.006 0.000 0.303 188 F C 1.443 177.274 175.800 0.050 0.000 1.099 188 F CA -1.215 56.812 58.000 0.045 0.000 1.270 188 F CB -0.253 38.773 39.000 0.044 0.000 1.024 188 F HN 0.173 nan 8.300 nan 0.000 0.548 189 W N 0.198 121.542 121.300 0.073 0.000 2.465 189 W HA -0.009 4.648 4.660 -0.006 0.000 0.268 189 W C 0.319 176.860 176.519 0.036 0.000 1.242 189 W CA 0.708 58.083 57.345 0.050 0.000 1.248 189 W CB -0.818 28.642 29.460 -0.000 0.000 1.118 189 W HN 0.154 nan 8.180 nan 0.000 0.587 190 L N 1.344 122.148 121.223 -0.699 0.000 2.607 190 L HA 0.284 4.620 4.340 -0.007 0.000 0.228 190 L C 1.772 178.469 176.870 -0.288 0.000 1.123 190 L CA 0.409 54.811 54.840 -0.729 0.000 0.890 190 L CB -0.259 41.239 42.059 -0.934 0.000 1.103 190 L HN -0.015 nan 8.230 nan 0.000 0.468 191 A N -0.681 122.068 122.820 -0.119 0.000 2.676 191 A HA 0.419 4.735 4.320 -0.007 0.000 0.297 191 A C 0.521 178.110 177.584 0.008 0.000 1.132 191 A CA -0.134 51.887 52.037 -0.027 0.000 0.972 191 A CB 0.006 19.038 19.000 0.053 0.000 1.197 191 A HN 0.235 nan 8.150 nan 0.000 0.524 192 S N -1.442 114.263 115.700 0.008 0.000 2.759 192 S HA 0.442 4.908 4.470 -0.007 0.000 0.310 192 S C 0.429 175.038 174.600 0.015 0.000 1.123 192 S CA -0.411 57.804 58.200 0.026 0.000 0.959 192 S CB 0.851 64.090 63.200 0.065 0.000 1.172 192 S HN 0.259 nan 8.310 nan 0.000 0.539 193 E N -0.012 120.200 120.200 0.021 0.000 2.347 193 E HA -0.106 4.240 4.350 -0.007 0.000 0.196 193 E C 1.133 177.750 176.600 0.028 0.000 1.008 193 E CA 0.803 57.214 56.400 0.018 0.000 0.852 193 E CB -0.132 29.578 29.700 0.017 0.000 0.783 193 E HN 0.516 nan 8.360 nan 0.000 0.505 194 Q N -0.266 119.561 119.800 0.045 0.000 2.402 194 Q HA 0.090 4.426 4.340 -0.007 0.000 0.206 194 Q C 1.989 178.031 176.000 0.069 0.000 0.919 194 Q CA 0.260 56.100 55.803 0.061 0.000 0.923 194 Q CB 0.250 29.037 28.738 0.082 0.000 1.048 194 Q HN 0.020 nan 8.270 nan 0.000 0.515 195 S N 1.170 116.900 115.700 0.051 0.000 2.381 195 S HA -0.313 4.153 4.470 -0.007 0.000 0.230 195 S C 1.987 176.596 174.600 0.015 0.000 1.052 195 S CA 1.432 59.645 58.200 0.020 0.000 1.068 195 S CB -0.557 62.594 63.200 -0.082 0.000 0.918 195 S HN 0.578 nan 8.310 nan 0.000 0.448 196 A N 1.616 124.439 122.820 0.005 0.000 1.865 196 A HA 0.023 4.339 4.320 -0.007 0.000 0.217 196 A C 2.417 180.020 177.584 0.030 0.000 1.191 196 A CA 1.999 54.040 52.037 0.007 0.000 0.623 196 A CB -1.265 17.736 19.000 0.003 0.000 0.826 196 A HN 0.576 nan 8.150 nan 0.000 0.444 197 A N -0.451 122.395 122.820 0.042 0.000 1.933 197 A HA -0.042 4.274 4.320 -0.007 0.000 0.218 197 A C 2.122 179.748 177.584 0.070 0.000 1.175 197 A CA 1.471 53.539 52.037 0.052 0.000 0.628 197 A CB -0.595 18.437 19.000 0.053 0.000 0.814 197 A HN 0.504 nan 8.150 nan 0.000 0.444 198 I N -0.722 119.902 120.570 0.089 0.000 2.179 198 I HA -0.324 3.842 4.170 -0.007 0.000 0.242 198 I C 2.466 178.645 176.117 0.104 0.000 1.088 198 I CA 1.164 62.532 61.300 0.113 0.000 1.357 198 I CB -0.395 37.714 38.000 0.181 0.000 1.051 198 I HN 0.375 nan 8.210 nan 0.000 0.409 199 C N 0.232 119.593 119.300 0.100 0.000 2.425 199 C HA -0.167 4.289 4.460 -0.007 0.000 0.277 199 C C 2.760 177.783 174.990 0.055 0.000 1.280 199 C CA 0.981 60.044 59.018 0.075 0.000 1.744 199 C CB -0.982 26.776 27.740 0.030 0.000 1.989 199 C HN 0.519 nan 8.230 nan 0.000 0.491 200 E N 0.677 120.908 120.200 0.051 0.000 2.110 200 E HA -0.192 4.154 4.350 -0.007 0.000 0.193 200 E C 2.110 178.754 176.600 0.074 0.000 0.988 200 E CA 1.025 57.456 56.400 0.052 0.000 0.804 200 E CB -0.015 29.710 29.700 0.043 0.000 0.745 200 E HN 0.538 nan 8.360 nan 0.000 0.458 201 E N 0.369 120.622 120.200 0.089 0.000 2.047 201 E HA -0.165 4.181 4.350 -0.007 0.000 0.191 201 E C 2.279 179.000 176.600 0.201 0.000 0.987 201 E CA 0.810 57.294 56.400 0.141 0.000 0.799 201 E CB -0.147 29.640 29.700 0.145 0.000 0.752 201 E HN 0.389 nan 8.360 nan 0.000 0.449 202 L N 0.479 121.734 121.223 0.053 0.000 2.141 202 L HA -0.096 4.240 4.340 -0.007 0.000 0.209 202 L C 2.496 179.418 176.870 0.087 0.000 1.094 202 L CA 0.824 55.618 54.840 -0.076 0.000 0.763 202 L CB -0.488 41.465 42.059 -0.176 0.000 0.908 202 L HN 0.034 nan 8.230 nan 0.000 0.437 203 A N 0.158 123.029 122.820 0.086 0.000 2.024 203 A HA -0.187 4.129 4.320 -0.007 0.000 0.220 203 A C 1.805 179.447 177.584 0.097 0.000 1.164 203 A CA 1.698 53.781 52.037 0.077 0.000 0.643 203 A CB -0.430 18.601 19.000 0.051 0.000 0.806 203 A HN 0.445 nan 8.150 nan 0.000 0.451 204 N N -1.301 117.484 118.700 0.142 0.000 2.336 204 N HA 0.168 4.904 4.740 -0.007 0.000 0.189 204 N C -0.510 175.061 175.510 0.101 0.000 1.113 204 N CA -0.026 53.083 53.050 0.098 0.000 0.858 204 N CB -0.115 38.412 38.487 0.067 0.000 0.970 204 N HN 0.362 nan 8.380 nan 0.000 0.471 205 F N 1.486 121.400 119.950 -0.060 0.000 2.410 205 F HA 0.086 4.609 4.527 -0.007 0.000 0.334 205 F C 1.858 177.581 175.800 -0.128 0.000 1.134 205 F CA -0.326 57.624 58.000 -0.084 0.000 1.227 205 F CB 0.857 39.820 39.000 -0.062 0.000 1.194 205 F HN -0.040 nan 8.300 nan 0.000 0.571 206 D N 0.767 121.101 120.400 -0.111 0.000 2.162 206 D HA -0.137 4.499 4.640 -0.007 0.000 0.203 206 D C -0.481 175.446 176.300 -0.622 0.000 0.967 206 D CA 1.638 55.387 54.000 -0.418 0.000 0.840 206 D CB 0.107 40.572 40.800 -0.559 0.000 0.972 206 D HN 0.262 nan 8.370 nan 0.000 0.482 207 Y N -0.308 120.112 120.300 0.200 0.000 2.442 207 Y HA 0.467 5.013 4.550 -0.005 0.000 0.344 207 Y C -0.243 175.792 175.900 0.226 0.000 0.976 207 Y CA -0.748 57.472 58.100 0.200 0.000 1.040 207 Y CB 1.845 40.421 38.460 0.195 0.000 1.228 207 Y HN -0.301 nan 8.280 nan 0.000 0.451 208 L N 3.836 125.256 121.223 0.329 0.000 2.356 208 L HA 0.494 4.830 4.340 -0.007 0.000 0.277 208 L C -1.424 175.615 176.870 0.280 0.000 0.996 208 L CA -1.009 53.965 54.840 0.224 0.000 0.822 208 L CB 1.889 44.021 42.059 0.121 0.000 1.256 208 L HN 0.623 nan 8.230 nan 0.000 0.413 209 Y N 5.068 125.442 120.300 0.122 0.000 2.425 209 Y HA 0.789 5.334 4.550 -0.008 0.000 0.344 209 Y C -1.156 174.807 175.900 0.105 0.000 0.969 209 Y CA -1.004 57.180 58.100 0.140 0.000 1.052 209 Y CB 1.681 40.229 38.460 0.147 0.000 1.215 209 Y HN 0.464 nan 8.280 nan 0.000 0.451 210 L N 2.417 123.497 121.223 -0.238 0.000 2.720 210 L HA 0.916 5.252 4.340 -0.007 0.000 0.261 210 L C -1.008 175.751 176.870 -0.185 0.000 1.046 210 L CA -0.864 53.936 54.840 -0.067 0.000 0.886 210 L CB 1.684 43.785 42.059 0.070 0.000 1.493 210 L HN 0.560 nan 8.230 nan 0.000 0.407 211 S N -1.002 114.678 115.700 -0.033 0.000 2.726 211 S HA 0.687 5.153 4.470 -0.007 0.000 0.308 211 S C 0.947 175.608 174.600 0.102 0.000 1.115 211 S CA -0.208 57.919 58.200 -0.122 0.000 0.965 211 S CB 1.115 64.278 63.200 -0.062 0.000 1.145 211 S HN 1.196 nan 8.310 nan 0.000 0.532 212 G N 0.495 109.303 108.800 0.014 0.000 2.469 212 G HA2 -0.126 3.830 3.960 -0.007 0.000 0.220 212 G HA3 -0.126 3.830 3.960 -0.007 0.000 0.220 212 G C 1.154 176.329 174.900 0.458 0.000 1.136 212 G CA 1.020 46.372 45.100 0.421 0.000 0.759 212 G HN 0.707 nan 8.290 nan 0.000 0.562 213 I N 0.983 121.682 120.570 0.215 0.000 2.226 213 I HA -0.175 3.991 4.170 -0.007 0.000 0.245 213 I C 2.963 179.096 176.117 0.026 0.000 1.100 213 I CA 1.164 62.509 61.300 0.074 0.000 1.374 213 I CB -0.335 37.657 38.000 -0.012 0.000 1.057 213 I HN 0.093 nan 8.210 nan 0.000 0.413 214 S N 1.056 116.799 115.700 0.071 0.000 2.402 214 S HA -0.158 4.308 4.470 -0.007 0.000 0.233 214 S C 1.968 176.613 174.600 0.075 0.000 1.030 214 S CA 1.371 59.610 58.200 0.065 0.000 1.003 214 S CB -0.349 62.903 63.200 0.087 0.000 0.813 214 S HN 0.349 nan 8.310 nan 0.000 0.477 215 L N 0.820 122.124 121.223 0.135 0.000 2.068 215 L HA 0.029 4.365 4.340 -0.007 0.000 0.204 215 L C 2.807 179.585 176.870 -0.152 0.000 1.076 215 L CA 0.911 55.824 54.840 0.122 0.000 0.753 215 L CB -0.732 41.542 42.059 0.358 0.000 0.910 215 L HN 0.301 nan 8.230 nan 0.000 0.439 216 A N 1.137 123.721 122.820 -0.392 0.000 1.958 216 A HA -0.240 4.076 4.320 -0.007 0.000 0.221 216 A C 2.149 179.334 177.584 -0.664 0.000 1.178 216 A CA 2.232 53.575 52.037 -1.158 0.000 0.642 216 A CB -0.925 17.424 19.000 -1.085 0.000 0.816 216 A HN 0.611 nan 8.150 nan 0.000 0.453 217 I N -3.019 117.330 120.570 -0.368 0.000 3.251 217 I HA 0.225 4.391 4.170 -0.007 0.000 0.277 217 I C 0.266 176.227 176.117 -0.260 0.000 1.268 217 I CA -0.069 61.059 61.300 -0.287 0.000 1.449 217 I CB -0.217 37.660 38.000 -0.204 0.000 1.083 217 I HN 0.056 nan 8.210 nan 0.000 0.464 218 L N 2.309 123.404 121.223 -0.213 0.000 2.375 218 L HA 0.309 4.645 4.340 -0.007 0.000 0.271 218 L C 0.950 177.728 176.870 -0.153 0.000 1.107 218 L CA -0.591 54.147 54.840 -0.170 0.000 0.806 218 L CB 1.272 43.270 42.059 -0.102 0.000 1.146 218 L HN 0.320 nan 8.230 nan 0.000 0.447 219 S N 1.653 117.285 115.700 -0.113 0.000 2.580 219 S HA 0.131 4.597 4.470 -0.007 0.000 0.266 219 S C -1.846 172.731 174.600 -0.038 0.000 1.354 219 S CA -0.970 57.196 58.200 -0.057 0.000 1.008 219 S CB 0.585 63.779 63.200 -0.011 0.000 0.898 219 S HN 0.441 nan 8.310 nan 0.000 0.555 220 P HA -0.083 nan 4.420 nan 0.000 0.216 220 P C 1.437 178.732 177.300 -0.008 0.000 1.150 220 P CA 1.536 64.641 63.100 0.008 0.000 0.843 220 P CB -0.343 31.369 31.700 0.020 0.000 0.787 221 T N -1.302 113.241 114.554 -0.017 0.000 2.777 221 T HA -0.081 4.265 4.350 -0.007 0.000 0.266 221 T C 2.001 176.665 174.700 -0.059 0.000 1.040 221 T CA 1.577 63.659 62.100 -0.030 0.000 1.141 221 T CB -0.842 68.012 68.868 -0.024 0.000 0.868 221 T HN 0.085 nan 8.240 nan 0.000 0.444 222 S N 0.987 116.640 115.700 -0.078 0.000 2.382 222 S HA -0.051 4.415 4.470 -0.007 0.000 0.228 222 S C 2.190 176.715 174.600 -0.124 0.000 1.027 222 S CA 0.873 58.988 58.200 -0.142 0.000 0.991 222 S CB -0.157 62.937 63.200 -0.178 0.000 0.823 222 S HN 0.442 nan 8.310 nan 0.000 0.469 223 R N 1.071 121.531 120.500 -0.067 0.000 2.081 223 R HA -0.055 4.281 4.340 -0.007 0.000 0.235 223 R C 2.212 178.495 176.300 -0.029 0.000 1.131 223 R CA 1.162 57.246 56.100 -0.027 0.000 0.960 223 R CB -0.263 30.050 30.300 0.022 0.000 0.856 223 R HN 0.331 nan 8.270 nan 0.000 0.436 224 E N 1.104 121.286 120.200 -0.032 0.000 2.085 224 E HA -0.185 4.161 4.350 -0.007 0.000 0.194 224 E C 1.814 178.384 176.600 -0.050 0.000 0.994 224 E CA 1.330 57.711 56.400 -0.032 0.000 0.801 224 E CB -0.055 29.630 29.700 -0.025 0.000 0.743 224 E HN 0.373 nan 8.360 nan 0.000 0.453 225 K N 0.408 120.760 120.400 -0.081 0.000 2.057 225 K HA -0.114 4.202 4.320 -0.007 0.000 0.206 225 K C 2.250 178.790 176.600 -0.101 0.000 1.050 225 K CA 0.714 56.939 56.287 -0.103 0.000 0.935 225 K CB -0.224 32.181 32.500 -0.160 0.000 0.715 225 K HN 0.003 nan 8.250 nan 0.000 0.439 226 L N 1.550 122.709 121.223 -0.106 0.000 2.046 226 L HA -0.129 4.207 4.340 -0.007 0.000 0.208 226 L C 1.883 178.745 176.870 -0.014 0.000 1.077 226 L CA 1.481 56.292 54.840 -0.047 0.000 0.747 226 L CB -0.341 41.719 42.059 0.001 0.000 0.896 226 L HN 0.109 nan 8.230 nan 0.000 0.432 227 L N -1.045 120.164 121.223 -0.025 0.000 2.042 227 L HA -0.215 4.121 4.340 -0.007 0.000 0.210 227 L C 2.488 179.345 176.870 -0.021 0.000 1.076 227 L CA 1.445 56.269 54.840 -0.026 0.000 0.749 227 L CB -0.713 41.328 42.059 -0.029 0.000 0.893 227 L HN 0.260 nan 8.230 nan 0.000 0.432 228 S N 0.082 115.768 115.700 -0.024 0.000 2.368 228 S HA -0.179 4.287 4.470 -0.007 0.000 0.225 228 S C 1.835 176.429 174.600 -0.010 0.000 1.030 228 S CA 1.331 59.520 58.200 -0.019 0.000 0.999 228 S CB -0.361 62.824 63.200 -0.024 0.000 0.844 228 S HN 0.299 nan 8.310 nan 0.000 0.459 229 L N 2.195 123.414 121.223 -0.008 0.000 2.012 229 L HA -0.065 4.271 4.340 -0.007 0.000 0.210 229 L C 1.919 178.802 176.870 0.021 0.000 1.073 229 L CA 1.674 56.521 54.840 0.012 0.000 0.748 229 L CB -0.741 41.337 42.059 0.033 0.000 0.891 229 L HN 0.273 nan 8.230 nan 0.000 0.431 230 L N -0.723 120.511 121.223 0.019 0.000 2.012 230 L HA -0.230 4.106 4.340 -0.007 0.000 0.210 230 L C 2.828 179.705 176.870 0.012 0.000 1.073 230 L CA 1.642 56.493 54.840 0.019 0.000 0.748 230 L CB -0.696 41.364 42.059 0.002 0.000 0.891 230 L HN 0.272 nan 8.230 nan 0.000 0.431 231 R N 0.215 120.715 120.500 0.001 0.000 2.091 231 R HA -0.187 4.149 4.340 -0.007 0.000 0.238 231 R C 2.199 178.503 176.300 0.006 0.000 1.136 231 R CA 1.669 57.769 56.100 -0.000 0.000 0.959 231 R CB -0.355 29.941 30.300 -0.007 0.000 0.856 231 R HN 0.487 nan 8.270 nan 0.000 0.437 232 E N 0.032 120.237 120.200 0.008 0.000 2.110 232 E HA -0.216 4.130 4.350 -0.007 0.000 0.193 232 E C 2.171 178.783 176.600 0.019 0.000 0.988 232 E CA 1.228 57.635 56.400 0.012 0.000 0.804 232 E CB -0.252 29.456 29.700 0.013 0.000 0.745 232 E HN 0.328 nan 8.360 nan 0.000 0.458 233 C N 1.059 120.375 119.300 0.026 0.000 2.432 233 C HA -0.079 4.377 4.460 -0.007 0.000 0.277 233 C C 2.556 177.561 174.990 0.024 0.000 1.249 233 C CA 0.796 59.835 59.018 0.035 0.000 1.725 233 C CB -0.713 27.057 27.740 0.051 0.000 2.028 233 C HN 0.333 nan 8.230 nan 0.000 0.477 234 R N 0.666 121.179 120.500 0.022 0.000 2.092 234 R HA -0.044 4.292 4.340 -0.007 0.000 0.231 234 R C 2.430 178.736 176.300 0.010 0.000 1.119 234 R CA 1.455 57.566 56.100 0.018 0.000 0.970 234 R CB -0.517 29.794 30.300 0.017 0.000 0.864 234 R HN 0.615 nan 8.270 nan 0.000 0.440 235 A N 1.330 124.155 122.820 0.008 0.000 2.070 235 A HA -0.150 4.166 4.320 -0.007 0.000 0.220 235 A C 1.585 179.171 177.584 0.003 0.000 1.159 235 A CA 1.255 53.295 52.037 0.005 0.000 0.656 235 A CB -0.097 18.905 19.000 0.004 0.000 0.800 235 A HN 0.185 nan 8.150 nan 0.000 0.453 236 K N -1.564 118.839 120.400 0.004 0.000 2.387 236 K HA 0.290 4.606 4.320 -0.007 0.000 0.198 236 K C 0.957 177.551 176.600 -0.010 0.000 1.022 236 K CA 0.442 56.729 56.287 -0.000 0.000 1.128 236 K CB 0.133 32.636 32.500 0.005 0.000 0.853 236 K HN 0.587 nan 8.250 nan 0.000 0.523 237 G N 0.691 109.485 108.800 -0.010 0.000 2.176 237 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.232 237 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.232 237 G C 0.436 175.313 174.900 -0.040 0.000 0.986 237 G CA -0.310 44.778 45.100 -0.020 0.000 0.643 237 G HN 0.482 nan 8.290 nan 0.000 0.522 238 G N -0.266 108.514 108.800 -0.033 0.000 2.606 238 G HA2 0.507 4.463 3.960 -0.007 0.000 0.252 238 G HA3 0.507 4.463 3.960 -0.007 0.000 0.252 238 G C -0.191 174.708 174.900 -0.002 0.000 1.206 238 G CA -0.079 44.989 45.100 -0.053 0.000 0.861 238 G HN 0.241 nan 8.290 nan 0.000 0.561 239 K N -0.342 120.079 120.400 0.036 0.000 2.259 239 K HA 0.548 4.864 4.320 -0.007 0.000 0.252 239 K C -0.831 175.904 176.600 0.224 0.000 0.936 239 K CA -0.816 55.572 56.287 0.168 0.000 0.810 239 K CB 2.237 34.934 32.500 0.327 0.000 1.143 239 K HN 0.192 nan 8.250 nan 0.000 0.427 240 V N 4.148 124.158 119.914 0.160 0.000 2.417 240 V HA 0.498 4.614 4.120 -0.007 0.000 0.291 240 V C -0.111 176.063 176.094 0.134 0.000 1.024 240 V CA -0.821 61.563 62.300 0.139 0.000 0.861 240 V CB 1.380 33.243 31.823 0.067 0.000 0.985 240 V HN 0.562 nan 8.190 nan 0.000 0.436 241 I N 5.358 126.027 120.570 0.164 0.000 2.433 241 I HA 0.499 4.665 4.170 -0.007 0.000 0.292 241 I C -1.001 175.136 176.117 0.033 0.000 1.001 241 I CA -0.427 60.956 61.300 0.137 0.000 1.119 241 I CB 1.811 40.008 38.000 0.328 0.000 1.289 241 I HN 0.519 nan 8.210 nan 0.000 0.438 242 F N 5.868 125.709 119.950 -0.182 0.000 2.507 242 F HA 0.458 4.982 4.527 -0.005 0.000 0.325 242 F C -0.700 174.994 175.800 -0.177 0.000 1.116 242 F CA -0.874 56.971 58.000 -0.259 0.000 0.930 242 F CB 1.363 40.242 39.000 -0.202 0.000 1.146 242 F HN 0.385 nan 8.300 nan 0.000 0.447 243 D N 4.689 124.675 120.400 -0.690 0.000 2.256 243 D HA 0.103 4.739 4.640 -0.007 0.000 0.240 243 D C 0.459 176.108 176.300 -1.084 0.000 1.062 243 D CA -0.223 53.438 54.000 -0.565 0.000 0.832 243 D CB 1.076 41.730 40.800 -0.243 0.000 1.135 243 D HN 0.730 nan 8.370 nan 0.000 0.484 244 N N 3.500 121.711 118.700 -0.814 0.000 2.571 244 N HA -0.145 4.591 4.740 -0.007 0.000 0.189 244 N C 0.171 175.634 175.510 -0.079 0.000 1.154 244 N CA -0.242 52.444 53.050 -0.606 0.000 0.907 244 N CB -0.423 37.995 38.487 -0.113 0.000 0.977 244 N HN 0.230 nan 8.380 nan 0.000 0.449 245 N N 1.299 119.936 118.700 -0.104 0.000 1.939 245 N HA -0.239 4.497 4.740 -0.007 0.000 0.301 245 N C -1.437 174.211 175.510 0.229 0.000 1.353 245 N CA 0.364 53.441 53.050 0.045 0.000 0.851 245 N CB -0.577 37.904 38.487 -0.009 0.000 1.153 245 N HN 0.343 nan 8.380 nan 0.000 0.496 246 Y N 5.069 125.417 120.300 0.080 0.000 2.342 246 Y HA 0.459 5.005 4.550 -0.008 0.000 0.338 246 Y C -0.500 175.430 175.900 0.051 0.000 0.965 246 Y CA -1.144 57.016 58.100 0.099 0.000 1.159 246 Y CB 0.687 39.145 38.460 -0.004 0.000 1.157 246 Y HN 0.309 nan 8.280 nan 0.000 0.486 247 R N 8.582 129.026 120.500 -0.093 0.000 2.363 247 R HA 0.252 4.588 4.340 -0.007 0.000 0.297 247 R C -2.188 173.968 176.300 -0.240 0.000 1.208 247 R CA -2.122 53.825 56.100 -0.256 0.000 1.121 247 R CB 0.862 31.063 30.300 -0.164 0.000 1.124 247 R HN 0.503 nan 8.270 nan 0.000 0.561 248 P HA -0.188 nan 4.420 nan 0.000 0.217 248 P C 0.798 178.083 177.300 -0.024 0.000 1.148 248 P CA 1.091 64.005 63.100 -0.310 0.000 0.834 248 P CB 0.359 31.823 31.700 -0.394 0.000 0.783 249 R N -0.415 120.027 120.500 -0.098 0.000 2.193 249 R HA 0.012 4.348 4.340 -0.007 0.000 0.229 249 R C 2.262 178.515 176.300 -0.079 0.000 1.110 249 R CA 0.791 56.846 56.100 -0.075 0.000 0.988 249 R CB -0.984 29.257 30.300 -0.097 0.000 0.871 249 R HN 0.366 nan 8.270 nan 0.000 0.458 250 L N -1.300 119.862 121.223 -0.102 0.000 2.599 250 L HA 0.058 4.394 4.340 -0.007 0.000 0.230 250 L C 0.168 176.840 176.870 -0.330 0.000 1.141 250 L CA 0.131 54.818 54.840 -0.255 0.000 0.877 250 L CB -0.080 41.741 42.059 -0.396 0.000 1.009 250 L HN 0.061 nan 8.230 nan 0.000 0.447 251 W N -1.902 119.358 121.300 -0.066 0.000 2.719 251 W HA 0.514 5.170 4.660 -0.007 0.000 0.352 251 W C 0.988 177.482 176.519 -0.043 0.000 1.085 251 W CA -0.557 56.766 57.345 -0.037 0.000 1.187 251 W CB 1.447 30.897 29.460 -0.016 0.000 1.417 251 W HN -0.305 nan 8.180 nan 0.000 0.557 252 A N 0.999 123.953 122.820 0.223 0.000 1.968 252 A HA 0.167 4.483 4.320 -0.007 0.000 0.217 252 A C 0.647 178.285 177.584 0.090 0.000 1.169 252 A CA 1.676 53.780 52.037 0.111 0.000 0.638 252 A CB -0.483 18.568 19.000 0.085 0.000 0.812 252 A HN 0.584 nan 8.150 nan 0.000 0.446 253 S N -3.057 112.705 115.700 0.103 0.000 2.587 253 S HA 0.409 4.875 4.470 -0.007 0.000 0.269 253 S C 0.173 174.743 174.600 -0.050 0.000 1.154 253 S CA -0.009 58.205 58.200 0.022 0.000 0.824 253 S CB 1.258 64.455 63.200 -0.005 0.000 1.118 253 S HN 0.209 nan 8.310 nan 0.000 0.462 254 K N 0.585 120.922 120.400 -0.105 0.000 2.063 254 K HA -0.154 4.162 4.320 -0.007 0.000 0.208 254 K C 1.424 177.823 176.600 -0.335 0.000 1.048 254 K CA 2.229 58.375 56.287 -0.235 0.000 0.928 254 K CB -0.377 32.006 32.500 -0.194 0.000 0.713 254 K HN 0.650 nan 8.250 nan 0.000 0.442 255 E N 0.697 120.769 120.200 -0.214 0.000 2.085 255 E HA -0.212 4.134 4.350 -0.007 0.000 0.194 255 E C 1.827 178.311 176.600 -0.193 0.000 0.994 255 E CA 1.478 57.762 56.400 -0.193 0.000 0.801 255 E CB -0.067 29.572 29.700 -0.102 0.000 0.743 255 E HN 0.425 nan 8.360 nan 0.000 0.453 256 E N 0.043 120.162 120.200 -0.134 0.000 2.051 256 E HA -0.193 4.153 4.350 -0.007 0.000 0.192 256 E C 1.669 178.119 176.600 -0.249 0.000 0.991 256 E CA 1.793 58.156 56.400 -0.062 0.000 0.799 256 E CB 0.016 29.784 29.700 0.114 0.000 0.748 256 E HN 0.246 nan 8.360 nan 0.000 0.449 257 T N 1.208 115.392 114.554 -0.617 0.000 2.684 257 T HA -0.212 4.134 4.350 -0.007 0.000 0.267 257 T C 1.907 176.038 174.700 -0.948 0.000 1.036 257 T CA 1.653 62.938 62.100 -1.359 0.000 1.148 257 T CB -0.317 67.562 68.868 -1.648 0.000 0.863 257 T HN 0.289 nan 8.240 nan 0.000 0.436 258 Q N 0.860 120.164 119.800 -0.827 0.000 2.061 258 Q HA -0.193 4.143 4.340 -0.007 0.000 0.204 258 Q C 2.621 178.509 176.000 -0.188 0.000 0.984 258 Q CA 1.543 56.907 55.803 -0.733 0.000 0.846 258 Q CB -0.275 27.993 28.738 -0.783 0.000 0.902 258 Q HN 0.641 nan 8.270 nan 0.000 0.421 259 Q N -0.201 119.515 119.800 -0.141 0.000 2.084 259 Q HA -0.131 4.205 4.340 -0.007 0.000 0.202 259 Q C 2.217 178.236 176.000 0.031 0.000 0.978 259 Q CA 1.474 57.270 55.803 -0.011 0.000 0.844 259 Q CB 0.003 28.735 28.738 -0.011 0.000 0.898 259 Q HN 0.206 nan 8.270 nan 0.000 0.426 260 V N -0.240 119.685 119.914 0.018 0.000 2.379 260 V HA -0.228 3.888 4.120 -0.007 0.000 0.245 260 V C 1.756 177.943 176.094 0.155 0.000 1.044 260 V CA 1.482 63.854 62.300 0.120 0.000 1.036 260 V CB -0.608 31.380 31.823 0.275 0.000 0.664 260 V HN 0.316 nan 8.190 nan 0.000 0.453 261 Y N 0.628 120.866 120.300 -0.102 0.000 2.181 261 Y HA -0.250 4.295 4.550 -0.008 0.000 0.288 261 Y C 2.676 178.579 175.900 0.004 0.000 1.146 261 Y CA 1.682 59.761 58.100 -0.034 0.000 1.164 261 Y CB -0.860 37.645 38.460 0.075 0.000 0.982 261 Y HN 0.283 nan 8.280 nan 0.000 0.515 262 Q N 0.752 120.700 119.800 0.248 0.000 2.061 262 Q HA -0.163 4.173 4.340 -0.007 0.000 0.204 262 Q C 0.708 176.722 176.000 0.023 0.000 0.984 262 Q CA 1.394 57.281 55.803 0.139 0.000 0.846 262 Q CB -0.242 28.594 28.738 0.164 0.000 0.902 262 Q HN 0.511 nan 8.270 nan 0.000 0.421 266 E N 0.136 120.284 120.200 -0.086 0.000 2.482 266 E HA -0.018 4.328 4.350 -0.007 0.000 0.196 266 E C 0.921 177.489 176.600 -0.054 0.000 1.047 266 E CA 0.715 57.081 56.400 -0.057 0.000 0.869 266 E CB 0.156 29.831 29.700 -0.042 0.000 0.836 266 E HN 0.466 nan 8.360 nan 0.000 0.520 267 C N 0.489 119.741 119.300 -0.078 0.000 2.994 267 C HA 0.240 4.696 4.460 -0.007 0.000 0.284 267 C C 0.423 175.380 174.990 -0.055 0.000 1.404 267 C CA -0.426 58.555 59.018 -0.062 0.000 1.775 267 C CB -0.390 27.306 27.740 -0.074 0.000 2.458 267 C HN 0.082 nan 8.230 nan 0.000 0.593 268 T N 0.630 115.150 114.554 -0.056 0.000 2.829 268 T HA 0.248 4.594 4.350 -0.007 0.000 0.280 268 T C 0.247 174.946 174.700 -0.002 0.000 0.999 268 T CA -0.157 61.923 62.100 -0.034 0.000 0.983 268 T CB 1.669 70.501 68.868 -0.060 0.000 0.968 268 T HN 0.232 nan 8.240 nan 0.000 0.446 269 D N 1.515 121.930 120.400 0.024 0.000 2.324 269 D HA 0.203 4.839 4.640 -0.007 0.000 0.212 269 D C 0.326 176.631 176.300 0.008 0.000 0.984 269 D CA 0.725 54.746 54.000 0.035 0.000 0.885 269 D CB 0.920 41.765 40.800 0.075 0.000 0.996 269 D HN 0.409 nan 8.370 nan 0.000 0.505 270 I N 0.976 121.533 120.570 -0.021 0.000 2.478 270 I HA 0.380 4.546 4.170 -0.007 0.000 0.287 270 I C -0.903 175.091 176.117 -0.206 0.000 1.042 270 I CA -0.790 60.426 61.300 -0.141 0.000 1.067 270 I CB 2.328 40.226 38.000 -0.170 0.000 1.233 270 I HN -0.216 nan 8.210 nan 0.000 0.431 271 A N 6.338 129.000 122.820 -0.262 0.000 2.303 271 A HA 0.772 5.088 4.320 -0.007 0.000 0.320 271 A C -1.134 176.226 177.584 -0.373 0.000 1.192 271 A CA -0.301 51.618 52.037 -0.197 0.000 0.821 271 A CB 0.412 19.380 19.000 -0.054 0.000 1.188 271 A HN 0.498 nan 8.150 nan 0.000 0.492 272 F N 2.414 122.286 119.950 -0.129 0.000 2.404 272 F HA 0.447 4.969 4.527 -0.008 0.000 0.358 272 F C 0.056 175.754 175.800 -0.169 0.000 1.120 272 F CA -0.257 57.653 58.000 -0.151 0.000 1.144 272 F CB 1.219 40.152 39.000 -0.111 0.000 1.133 272 F HN 0.337 nan 8.300 nan 0.000 0.495 273 L N 3.984 125.220 121.223 0.023 0.000 2.316 273 L HA 0.367 4.703 4.340 -0.007 0.000 0.280 273 L C -0.031 176.831 176.870 -0.013 0.000 1.006 273 L CA -0.685 54.151 54.840 -0.005 0.000 0.836 273 L CB 1.375 43.425 42.059 -0.014 0.000 1.221 273 L HN 0.485 nan 8.230 nan 0.000 0.418 274 T N 3.455 118.000 114.554 -0.014 0.000 2.817 274 T HA 0.010 4.356 4.350 -0.007 0.000 0.295 274 T C 1.105 175.808 174.700 0.004 0.000 0.958 274 T CA -0.240 61.845 62.100 -0.026 0.000 1.157 274 T CB 1.207 70.064 68.868 -0.018 0.000 0.898 274 T HN 0.367 nan 8.240 nan 0.000 0.536 275 L N 3.486 124.703 121.223 -0.010 0.000 2.046 275 L HA -0.042 4.294 4.340 -0.007 0.000 0.208 275 L C 1.894 178.783 176.870 0.030 0.000 1.077 275 L CA 1.841 56.687 54.840 0.009 0.000 0.747 275 L CB -0.595 41.461 42.059 -0.004 0.000 0.896 275 L HN 0.543 nan 8.230 nan 0.000 0.432 276 D N -0.263 120.153 120.400 0.026 0.000 2.123 276 D HA -0.186 4.450 4.640 -0.007 0.000 0.196 276 D C 1.736 178.080 176.300 0.073 0.000 0.992 276 D CA 1.427 55.451 54.000 0.040 0.000 0.833 276 D CB -0.176 40.643 40.800 0.030 0.000 0.954 276 D HN 0.389 nan 8.370 nan 0.000 0.455 277 D N 0.508 120.962 120.400 0.090 0.000 2.144 277 D HA -0.109 4.527 4.640 -0.007 0.000 0.199 277 D C 1.979 178.340 176.300 0.100 0.000 0.984 277 D CA 0.708 54.800 54.000 0.153 0.000 0.834 277 D CB -0.109 40.795 40.800 0.174 0.000 0.955 277 D HN 0.209 nan 8.370 nan 0.000 0.465 278 E N 0.789 121.052 120.200 0.106 0.000 2.072 278 E HA -0.129 4.218 4.350 -0.007 0.000 0.191 278 E C 1.576 178.262 176.600 0.144 0.000 0.985 278 E CA 0.733 57.237 56.400 0.173 0.000 0.801 278 E CB -0.213 29.573 29.700 0.144 0.000 0.750 278 E HN 0.330 nan 8.360 nan 0.000 0.452 279 D N 1.010 121.464 120.400 0.089 0.000 2.106 279 D HA -0.177 4.459 4.640 -0.007 0.000 0.191 279 D C 1.882 178.214 176.300 0.052 0.000 0.997 279 D CA 1.831 55.872 54.000 0.068 0.000 0.834 279 D CB -0.405 40.425 40.800 0.049 0.000 0.956 279 D HN 0.174 nan 8.370 nan 0.000 0.448 280 A N 0.394 123.253 122.820 0.065 0.000 1.883 280 A HA -0.156 4.160 4.320 -0.007 0.000 0.217 280 A C 2.177 179.759 177.584 -0.003 0.000 1.186 280 A CA 1.346 53.438 52.037 0.092 0.000 0.624 280 A CB -0.717 18.416 19.000 0.221 0.000 0.822 280 A HN 0.256 nan 8.150 nan 0.000 0.444 281 L N -2.367 118.706 121.223 -0.250 0.000 2.068 281 L HA 0.055 4.391 4.340 -0.007 0.000 0.204 281 L C 1.754 178.245 176.870 -0.631 0.000 1.076 281 L CA 1.665 56.049 54.840 -0.760 0.000 0.753 281 L CB -0.531 40.697 42.059 -1.385 0.000 0.910 281 L HN 0.564 nan 8.230 nan 0.000 0.439 282 W N -0.095 121.085 121.300 -0.201 0.000 3.127 282 W HA 0.589 5.244 4.660 -0.008 0.000 0.344 282 W C 0.933 177.398 176.519 -0.091 0.000 1.151 282 W CA 0.316 57.574 57.345 -0.145 0.000 1.765 282 W CB -0.084 29.302 29.460 -0.123 0.000 1.085 282 W HN 0.331 nan 8.180 nan 0.000 0.596 283 G N 1.347 110.203 108.800 0.094 0.000 2.690 283 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.686 283 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.686 283 G C -0.722 174.221 174.900 0.071 0.000 1.277 283 G CA -1.049 44.089 45.100 0.064 0.000 0.799 283 G HN 0.053 nan 8.290 nan 0.000 0.613 284 Q N 0.395 120.221 119.800 0.044 0.000 2.297 284 Q HA 0.450 4.786 4.340 -0.007 0.000 0.267 284 Q C -0.036 175.980 176.000 0.027 0.000 1.006 284 Q CA 0.192 56.016 55.803 0.035 0.000 0.896 284 Q CB 0.382 29.134 28.738 0.024 0.000 1.186 284 Q HN 0.521 nan 8.270 nan 0.000 0.392 285 Q N 3.398 123.210 119.800 0.021 0.000 2.418 285 Q HA 0.430 4.766 4.340 -0.007 0.000 0.282 285 Q C -2.489 173.510 176.000 -0.003 0.000 1.044 285 Q CA -1.962 53.844 55.803 0.005 0.000 0.813 285 Q CB 1.900 30.635 28.738 -0.005 0.000 1.428 285 Q HN 0.596 nan 8.270 nan 0.000 0.402 286 P HA -0.023 nan 4.420 nan 0.000 0.267 286 P C 0.767 178.057 177.300 -0.015 0.000 1.200 286 P CA -0.039 63.056 63.100 -0.008 0.000 0.772 286 P CB 0.655 32.349 31.700 -0.009 0.000 0.855 287 V N 2.135 122.042 119.914 -0.011 0.000 2.490 287 V HA -0.267 3.849 4.120 -0.007 0.000 0.250 287 V C 1.702 177.782 176.094 -0.024 0.000 1.061 287 V CA 2.094 64.384 62.300 -0.017 0.000 1.064 287 V CB -0.824 30.993 31.823 -0.009 0.000 0.670 287 V HN 0.510 nan 8.190 nan 0.000 0.461 288 E N 0.194 120.385 120.200 -0.015 0.000 2.118 288 E HA -0.205 4.141 4.350 -0.007 0.000 0.195 288 E C 1.861 178.445 176.600 -0.026 0.000 0.992 288 E CA 1.752 58.145 56.400 -0.011 0.000 0.804 288 E CB -0.319 29.379 29.700 -0.003 0.000 0.741 288 E HN 0.650 nan 8.360 nan 0.000 0.458 289 D N -0.541 119.836 120.400 -0.038 0.000 2.194 289 D HA -0.061 4.575 4.640 -0.007 0.000 0.204 289 D C 1.879 178.120 176.300 -0.098 0.000 0.964 289 D CA 0.432 54.396 54.000 -0.060 0.000 0.846 289 D CB -0.126 40.640 40.800 -0.057 0.000 0.962 289 D HN 0.011 nan 8.370 nan 0.000 0.490 290 V N 0.956 120.814 119.914 -0.093 0.000 2.295 290 V HA -0.220 3.896 4.120 -0.007 0.000 0.246 290 V C 2.418 178.426 176.094 -0.144 0.000 1.049 290 V CA 1.200 63.425 62.300 -0.126 0.000 1.024 290 V CB -0.331 31.444 31.823 -0.080 0.000 0.648 290 V HN 0.180 nan 8.190 nan 0.000 0.447 291 I N 0.207 120.708 120.570 -0.114 0.000 2.179 291 I HA -0.241 3.925 4.170 -0.007 0.000 0.242 291 I C 2.658 178.686 176.117 -0.148 0.000 1.088 291 I CA 1.543 62.749 61.300 -0.155 0.000 1.357 291 I CB -0.593 37.363 38.000 -0.073 0.000 1.051 291 I HN 0.280 nan 8.210 nan 0.000 0.409 292 A N 1.656 124.448 122.820 -0.048 0.000 1.883 292 A HA -0.252 4.064 4.320 -0.007 0.000 0.217 292 A C 2.373 179.928 177.584 -0.048 0.000 1.186 292 A CA 2.174 54.214 52.037 0.005 0.000 0.624 292 A CB -0.768 18.226 19.000 -0.010 0.000 0.822 292 A HN 0.548 nan 8.150 nan 0.000 0.444 293 R N -1.253 119.173 120.500 -0.123 0.000 2.148 293 R HA -0.039 4.297 4.340 -0.007 0.000 0.227 293 R C 1.676 177.872 176.300 -0.174 0.000 1.103 293 R CA 1.809 57.809 56.100 -0.168 0.000 0.983 293 R CB -1.062 29.079 30.300 -0.266 0.000 0.874 293 R HN 0.323 nan 8.270 nan 0.000 0.451 294 T N 0.506 114.944 114.554 -0.193 0.000 2.851 294 T HA -0.050 4.296 4.350 -0.007 0.000 0.262 294 T C 1.339 175.951 174.700 -0.147 0.000 1.043 294 T CA 1.499 63.482 62.100 -0.194 0.000 1.140 294 T CB -0.304 68.426 68.868 -0.230 0.000 0.872 294 T HN 0.497 nan 8.240 nan 0.000 0.446 295 H N 1.227 120.255 119.070 -0.071 0.000 2.387 295 H HA -0.011 4.540 4.556 -0.007 0.000 0.299 295 H C 2.330 177.624 175.328 -0.057 0.000 1.099 295 H CA 1.401 57.416 56.048 -0.056 0.000 1.315 295 H CB -0.098 29.636 29.762 -0.047 0.000 1.380 295 H HN 0.404 nan 8.280 nan 0.000 0.513 296 N N 0.070 118.799 118.700 0.047 0.000 2.223 296 N HA -0.130 4.606 4.740 -0.007 0.000 0.185 296 N C 1.899 177.395 175.510 -0.024 0.000 1.016 296 N CA 0.479 53.527 53.050 -0.003 0.000 0.863 296 N CB -0.010 38.456 38.487 -0.035 0.000 0.983 296 N HN 0.318 nan 8.380 nan 0.000 0.429 297 A N 0.272 123.065 122.820 -0.044 0.000 2.121 297 A HA 0.163 4.479 4.320 -0.007 0.000 0.218 297 A C 1.749 179.318 177.584 -0.026 0.000 1.154 297 A CA 1.419 53.427 52.037 -0.047 0.000 0.679 297 A CB -0.262 18.696 19.000 -0.070 0.000 0.795 297 A HN 0.410 nan 8.150 nan 0.000 0.458 298 G N -2.678 106.120 108.800 -0.003 0.000 2.205 298 G HA2 -0.126 3.830 3.960 -0.007 0.000 0.180 298 G HA3 -0.126 3.830 3.960 -0.007 0.000 0.180 298 G C 0.093 175.010 174.900 0.029 0.000 1.004 298 G CA -0.093 45.013 45.100 0.010 0.000 0.670 298 G HN 0.668 nan 8.290 nan 0.000 0.496 299 V N 2.110 122.041 119.914 0.028 0.000 2.479 299 V HA 0.238 4.354 4.120 -0.007 0.000 0.281 299 V C 1.761 177.932 176.094 0.128 0.000 1.031 299 V CA 1.198 63.514 62.300 0.028 0.000 1.038 299 V CB 1.462 33.259 31.823 -0.043 0.000 0.981 299 V HN 0.429 nan 8.190 nan 0.000 0.478 300 K N 3.684 124.143 120.400 0.097 0.000 2.116 300 K HA -0.000 4.316 4.320 -0.007 0.000 0.203 300 K C 0.799 177.507 176.600 0.181 0.000 1.052 300 K CA 0.995 57.361 56.287 0.131 0.000 0.952 300 K CB 0.325 32.863 32.500 0.064 0.000 0.729 300 K HN 0.772 nan 8.250 nan 0.000 0.446 301 E N 0.743 120.990 120.200 0.077 0.000 2.185 301 E HA 0.226 4.572 4.350 -0.007 0.000 0.261 301 E C -1.796 174.748 176.600 -0.093 0.000 0.879 301 E CA -0.676 55.748 56.400 0.039 0.000 0.756 301 E CB 1.816 31.522 29.700 0.010 0.000 1.152 301 E HN -0.099 nan 8.360 nan 0.000 0.416 302 V N 5.000 124.845 119.914 -0.115 0.000 2.409 302 V HA 0.359 4.475 4.120 -0.007 0.000 0.291 302 V C -0.490 175.497 176.094 -0.178 0.000 1.020 302 V CA -0.798 61.366 62.300 -0.226 0.000 0.848 302 V CB 1.679 33.287 31.823 -0.357 0.000 0.990 302 V HN 0.512 nan 8.190 nan 0.000 0.430 303 V N 5.910 125.677 119.914 -0.245 0.000 2.350 303 V HA 0.427 4.543 4.120 -0.007 0.000 0.285 303 V C -0.205 175.842 176.094 -0.078 0.000 1.014 303 V CA -0.555 61.635 62.300 -0.184 0.000 0.831 303 V CB 1.845 33.412 31.823 -0.427 0.000 1.000 303 V HN 0.609 nan 8.190 nan 0.000 0.433 304 V N 5.752 125.641 119.914 -0.042 0.000 2.370 304 V HA 0.420 4.536 4.120 -0.007 0.000 0.283 304 V C 0.136 176.175 176.094 -0.092 0.000 1.023 304 V CA -0.851 61.419 62.300 -0.051 0.000 0.857 304 V CB 1.464 33.264 31.823 -0.039 0.000 0.985 304 V HN 0.772 nan 8.190 nan 0.000 0.443 305 K N 4.734 125.041 120.400 -0.155 0.000 2.185 305 K HA 0.591 4.907 4.320 -0.007 0.000 0.269 305 K C 0.024 176.524 176.600 -0.166 0.000 0.987 305 K CA -0.573 55.527 56.287 -0.312 0.000 0.865 305 K CB 1.688 33.925 32.500 -0.438 0.000 1.090 305 K HN 0.511 nan 8.250 nan 0.000 0.450 306 R N 2.102 122.523 120.500 -0.131 0.000 2.698 306 R HA 0.145 4.481 4.340 -0.007 0.000 0.422 306 R C 0.617 176.894 176.300 -0.039 0.000 1.073 306 R CA -0.006 56.061 56.100 -0.056 0.000 1.054 306 R CB 0.977 31.263 30.300 -0.022 0.000 1.373 306 R HN 1.060 nan 8.270 nan 0.000 0.593 307 G N 1.694 110.459 108.800 -0.059 0.000 2.646 307 G HA2 -0.495 3.461 3.960 -0.007 0.000 0.324 307 G HA3 -0.495 3.461 3.960 -0.007 0.000 0.324 307 G C 0.881 175.782 174.900 0.001 0.000 1.195 307 G CA 0.633 45.717 45.100 -0.027 0.000 0.976 307 G HN 0.427 nan 8.290 nan 0.000 0.546 308 A N 0.024 122.844 122.820 0.000 0.000 2.132 308 A HA 0.428 4.744 4.320 -0.007 0.000 0.213 308 A C 1.010 178.586 177.584 -0.014 0.000 1.154 308 A CA 1.592 53.627 52.037 -0.005 0.000 0.753 308 A CB -0.145 18.852 19.000 -0.005 0.000 0.826 308 A HN 0.604 nan 8.150 nan 0.000 0.469 309 D N 0.583 120.981 120.400 -0.004 0.000 2.377 309 D HA 0.347 4.983 4.640 -0.007 0.000 0.245 309 D C 0.856 177.169 176.300 0.021 0.000 1.196 309 D CA 0.524 54.524 54.000 0.000 0.000 0.962 309 D CB 0.810 41.612 40.800 0.004 0.000 1.127 309 D HN 0.318 nan 8.370 nan 0.000 0.471 310 S N -0.448 115.271 115.700 0.032 0.000 2.585 310 S HA 0.112 4.578 4.470 -0.007 0.000 0.273 310 S C 0.318 175.008 174.600 0.149 0.000 1.339 310 S CA -0.975 57.276 58.200 0.085 0.000 1.028 310 S CB 0.703 63.944 63.200 0.068 0.000 0.906 310 S HN 0.582 nan 8.310 nan 0.000 0.528 311 C N 4.270 123.751 119.300 0.302 0.000 2.585 311 C HA 0.486 4.942 4.460 -0.007 0.000 0.406 311 C C -0.094 174.996 174.990 0.166 0.000 1.312 311 C CA -0.735 58.404 59.018 0.201 0.000 1.924 311 C CB -1.865 26.040 27.740 0.274 0.000 2.578 311 C HN 0.786 nan 8.230 nan 0.000 0.580 312 L N 7.015 128.296 121.223 0.097 0.000 2.296 312 L HA 0.556 4.892 4.340 -0.007 0.000 0.286 312 L C -0.344 176.579 176.870 0.088 0.000 1.023 312 L CA -0.545 54.347 54.840 0.087 0.000 0.812 312 L CB 1.482 43.569 42.059 0.048 0.000 1.223 312 L HN 0.410 nan 8.230 nan 0.000 0.421 313 V N 2.071 122.054 119.914 0.116 0.000 2.370 313 V HA 0.307 4.423 4.120 -0.007 0.000 0.283 313 V C 0.119 176.270 176.094 0.095 0.000 1.023 313 V CA -0.352 62.015 62.300 0.111 0.000 0.857 313 V CB 1.563 33.499 31.823 0.189 0.000 0.985 313 V HN 0.784 nan 8.190 nan 0.000 0.443 314 S N 6.166 121.916 115.700 0.084 0.000 2.474 314 S HA 0.677 5.143 4.470 -0.007 0.000 0.321 314 S C -0.659 174.079 174.600 0.231 0.000 1.080 314 S CA -0.501 57.793 58.200 0.156 0.000 1.106 314 S CB 0.302 63.631 63.200 0.214 0.000 0.984 314 S HN 0.556 nan 8.310 nan 0.000 0.464 315 I N 4.219 124.877 120.570 0.147 0.000 2.336 315 I HA 0.414 4.580 4.170 -0.007 0.000 0.292 315 I C 0.711 176.802 176.117 -0.043 0.000 0.991 315 I CA -0.817 60.545 61.300 0.103 0.000 1.227 315 I CB 1.526 39.563 38.000 0.062 0.000 1.366 315 I HN 0.745 nan 8.210 nan 0.000 0.466 316 A N 4.774 127.476 122.820 -0.196 0.000 2.566 316 A HA 0.371 4.687 4.320 -0.007 0.000 0.245 316 A C 1.306 178.769 177.584 -0.202 0.000 1.056 316 A CA 0.821 52.586 52.037 -0.453 0.000 0.757 316 A CB -0.557 18.226 19.000 -0.361 0.000 0.979 316 A HN 1.294 nan 8.150 nan 0.000 0.508 317 G N 1.890 110.578 108.800 -0.186 0.000 2.159 317 G HA2 -0.190 3.766 3.960 -0.007 0.000 0.256 317 G HA3 -0.190 3.766 3.960 -0.007 0.000 0.256 317 G C -0.090 174.775 174.900 -0.058 0.000 0.977 317 G CA 0.594 45.635 45.100 -0.098 0.000 0.652 317 G HN 0.911 nan 8.290 nan 0.000 0.531 318 E N -0.278 119.892 120.200 -0.050 0.000 2.299 318 E HA 0.696 5.042 4.350 -0.007 0.000 0.265 318 E C 0.415 177.014 176.600 -0.002 0.000 0.911 318 E CA -0.543 55.848 56.400 -0.016 0.000 0.789 318 E CB 1.787 31.488 29.700 0.001 0.000 1.246 318 E HN 0.632 nan 8.360 nan 0.000 0.427 319 A N 1.341 124.166 122.820 0.009 0.000 2.425 319 A HA 0.167 4.483 4.320 -0.007 0.000 0.242 319 A C -0.178 177.426 177.584 0.034 0.000 1.077 319 A CA -0.353 51.695 52.037 0.018 0.000 0.781 319 A CB 0.126 19.136 19.000 0.018 0.000 1.020 319 A HN 0.475 nan 8.150 nan 0.000 0.494 320 L N 2.220 123.466 121.223 0.040 0.000 2.490 320 L HA 0.258 4.594 4.340 -0.007 0.000 0.274 320 L C -0.028 176.876 176.870 0.057 0.000 1.201 320 L CA 0.777 55.649 54.840 0.054 0.000 0.869 320 L CB 0.574 42.662 42.059 0.049 0.000 1.123 320 L HN 0.398 nan 8.230 nan 0.000 0.484 321 V N 4.705 124.663 119.914 0.074 0.000 2.407 321 V HA 0.345 4.461 4.120 -0.007 0.000 0.278 321 V C -0.404 175.748 176.094 0.097 0.000 1.037 321 V CA -0.583 61.767 62.300 0.083 0.000 0.900 321 V CB 1.439 33.320 31.823 0.097 0.000 0.983 321 V HN 0.732 nan 8.190 nan 0.000 0.459 322 D N 4.142 124.597 120.400 0.091 0.000 2.469 322 D HA 0.448 5.084 4.640 -0.007 0.000 0.251 322 D C -1.188 175.181 176.300 0.115 0.000 1.173 322 D CA -0.144 53.915 54.000 0.098 0.000 0.882 322 D CB 1.943 42.783 40.800 0.068 0.000 1.129 322 D HN 0.257 nan 8.370 nan 0.000 0.549 323 V N 6.389 126.407 119.914 0.173 0.000 2.407 323 V HA 0.450 4.566 4.120 -0.007 0.000 0.291 323 V C -2.077 174.148 176.094 0.219 0.000 1.018 323 V CA -1.477 60.946 62.300 0.206 0.000 0.842 323 V CB 1.821 33.810 31.823 0.276 0.000 0.996 323 V HN 0.448 nan 8.190 nan 0.000 0.426 324 P HA 0.360 nan 4.420 nan 0.000 0.277 324 P C -0.292 176.807 177.300 -0.334 0.000 1.240 324 P CA -0.102 62.955 63.100 -0.072 0.000 0.798 324 P CB 1.402 33.076 31.700 -0.042 0.000 0.979 325 A N 2.340 124.808 122.820 -0.588 0.000 2.310 325 A HA 0.229 4.545 4.320 -0.007 0.000 0.260 325 A C 0.390 177.809 177.584 -0.275 0.000 1.112 325 A CA -0.433 51.134 52.037 -0.783 0.000 0.804 325 A CB -0.156 18.552 19.000 -0.487 0.000 1.081 325 A HN 0.370 nan 8.150 nan 0.000 0.499 326 V N 1.998 121.820 119.914 -0.153 0.000 2.056 326 V HA 0.070 4.186 4.120 -0.007 0.000 0.267 326 V C 0.588 176.665 176.094 -0.028 0.000 1.535 326 V CA -0.152 62.121 62.300 -0.044 0.000 1.475 326 V CB -1.008 30.826 31.823 0.018 0.000 1.441 326 V HN 0.796 nan 8.190 nan 0.000 0.500 327 K N 3.284 123.662 120.400 -0.037 0.000 2.440 327 K HA 0.036 4.352 4.320 -0.007 0.000 0.275 327 K C -0.480 176.114 176.600 -0.011 0.000 1.082 327 K CA 0.737 57.010 56.287 -0.023 0.000 1.135 327 K CB -0.202 32.285 32.500 -0.023 0.000 0.864 327 K HN 0.529 nan 8.250 nan 0.000 0.479 328 L N 6.886 128.105 121.223 -0.006 0.000 2.344 328 L HA 0.529 4.865 4.340 -0.007 0.000 0.272 328 L C -1.739 175.127 176.870 -0.007 0.000 1.035 328 L CA -2.458 52.379 54.840 -0.004 0.000 0.807 328 L CB 1.174 43.232 42.059 -0.002 0.000 1.237 328 L HN 0.653 nan 8.230 nan 0.000 0.442 329 P HA 0.117 nan 4.420 nan 0.000 0.275 329 P C 0.095 177.388 177.300 -0.011 0.000 1.228 329 P CA -0.549 62.546 63.100 -0.009 0.000 0.786 329 P CB 0.930 32.623 31.700 -0.010 0.000 0.927 330 K N 1.898 122.293 120.400 -0.008 0.000 2.089 330 K HA -0.225 4.091 4.320 -0.007 0.000 0.210 330 K C 1.753 178.346 176.600 -0.012 0.000 1.048 330 K CA 1.761 58.044 56.287 -0.007 0.000 0.926 330 K CB -0.046 32.451 32.500 -0.005 0.000 0.714 330 K HN 0.576 nan 8.250 nan 0.000 0.448 331 E N 0.740 120.931 120.200 -0.015 0.000 2.265 331 E HA -0.234 4.112 4.350 -0.007 0.000 0.196 331 E C 1.159 177.740 176.600 -0.031 0.000 0.996 331 E CA 1.268 57.656 56.400 -0.020 0.000 0.832 331 E CB -0.059 29.629 29.700 -0.019 0.000 0.756 331 E HN 0.345 nan 8.360 nan 0.000 0.491 332 K N 0.758 121.138 120.400 -0.033 0.000 2.365 332 K HA 0.108 4.424 4.320 -0.007 0.000 0.197 332 K C 0.374 176.944 176.600 -0.050 0.000 1.042 332 K CA 0.200 56.456 56.287 -0.052 0.000 0.987 332 K CB 0.554 33.026 32.500 -0.047 0.000 0.779 332 K HN -0.029 nan 8.250 nan 0.000 0.484 333 V N 2.847 122.745 119.914 -0.026 0.000 2.387 333 V HA 0.027 4.143 4.120 -0.007 0.000 0.260 333 V C 1.118 177.206 176.094 -0.010 0.000 1.054 333 V CA 0.347 62.639 62.300 -0.012 0.000 0.967 333 V CB 0.777 32.600 31.823 0.001 0.000 1.036 333 V HN 0.233 nan 8.190 nan 0.000 0.481 334 I N 2.188 122.752 120.570 -0.011 0.000 3.616 334 I HA 0.279 4.445 4.170 -0.007 0.000 0.296 334 I C 0.092 176.222 176.117 0.021 0.000 1.226 334 I CA 0.679 61.976 61.300 -0.004 0.000 1.394 334 I CB 0.952 38.938 38.000 -0.024 0.000 1.171 334 I HN 0.641 nan 8.210 nan 0.000 0.442 335 D N -0.394 120.030 120.400 0.039 0.000 2.613 335 D HA 0.183 4.819 4.640 -0.007 0.000 0.230 335 D C 0.071 176.413 176.300 0.070 0.000 1.365 335 D CA -0.130 53.906 54.000 0.061 0.000 0.976 335 D CB 1.656 42.502 40.800 0.076 0.000 1.415 335 D HN -0.137 nan 8.370 nan 0.000 0.589 336 T N 1.683 116.278 114.554 0.069 0.000 3.148 336 T HA 0.067 4.413 4.350 -0.007 0.000 0.253 336 T C 0.740 175.488 174.700 0.079 0.000 1.134 336 T CA 0.356 62.495 62.100 0.065 0.000 1.051 336 T CB -0.108 68.793 68.868 0.055 0.000 0.959 336 T HN 0.370 nan 8.240 nan 0.000 0.525 337 T N 2.173 116.792 114.554 0.108 0.000 2.940 337 T HA 0.374 4.720 4.350 -0.007 0.000 0.309 337 T C 1.304 176.062 174.700 0.097 0.000 1.056 337 T CA 0.387 62.562 62.100 0.125 0.000 1.137 337 T CB 0.497 69.475 68.868 0.183 0.000 0.976 337 T HN 0.367 nan 8.240 nan 0.000 0.547 338 A N 1.201 124.067 122.820 0.076 0.000 3.172 338 A HA -0.172 4.144 4.320 -0.007 0.000 0.263 338 A C 1.864 179.457 177.584 0.015 0.000 1.215 338 A CA 1.423 53.498 52.037 0.064 0.000 1.065 338 A CB -2.241 16.837 19.000 0.130 0.000 1.148 338 A HN 1.332 nan 8.150 nan 0.000 0.904 339 A N -0.560 122.271 122.820 0.018 0.000 1.865 339 A HA 0.197 4.513 4.320 -0.007 0.000 0.217 339 A C 2.733 180.322 177.584 0.007 0.000 1.191 339 A CA 2.278 54.320 52.037 0.008 0.000 0.623 339 A CB -1.384 17.632 19.000 0.025 0.000 0.826 339 A HN 1.972 nan 8.150 nan 0.000 0.444 340 G N -0.107 108.689 108.800 -0.006 0.000 2.421 340 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.216 340 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.216 340 G C 1.100 175.988 174.900 -0.020 0.000 1.171 340 G CA 1.235 46.317 45.100 -0.030 0.000 0.775 340 G HN 0.499 nan 8.290 nan 0.000 0.543 341 D N 0.843 121.234 120.400 -0.015 0.000 2.144 341 D HA -0.129 4.507 4.640 -0.007 0.000 0.199 341 D C 2.897 179.173 176.300 -0.040 0.000 0.984 341 D CA 1.610 55.605 54.000 -0.010 0.000 0.834 341 D CB -0.366 40.457 40.800 0.037 0.000 0.955 341 D HN 0.503 nan 8.370 nan 0.000 0.465 342 S N -0.190 115.454 115.700 -0.094 0.000 2.436 342 S HA -0.100 4.366 4.470 -0.007 0.000 0.228 342 S C 1.969 176.454 174.600 -0.191 0.000 1.014 342 S CA -0.072 57.953 58.200 -0.291 0.000 0.950 342 S CB -0.637 62.128 63.200 -0.725 0.000 0.784 342 S HN 0.191 nan 8.310 nan 0.000 0.504 343 F N 3.077 122.891 119.950 -0.227 0.000 2.095 343 F HA -0.064 4.457 4.527 -0.010 0.000 0.298 343 F C 2.437 178.078 175.800 -0.265 0.000 1.104 343 F CA 1.719 59.599 58.000 -0.199 0.000 1.232 343 F CB -0.782 38.116 39.000 -0.171 0.000 0.987 343 F HN 0.203 nan 8.300 nan 0.000 0.475 344 S N 0.560 116.162 115.700 -0.164 0.000 2.383 344 S HA -0.213 4.253 4.470 -0.007 0.000 0.229 344 S C 2.303 176.667 174.600 -0.394 0.000 1.030 344 S CA 1.064 58.849 58.200 -0.691 0.000 1.002 344 S CB -0.953 61.781 63.200 -0.775 0.000 0.829 344 S HN 0.566 nan 8.310 nan 0.000 0.467 345 A N 1.714 124.384 122.820 -0.250 0.000 1.858 345 A HA 0.036 4.352 4.320 -0.007 0.000 0.216 345 A C 2.404 179.908 177.584 -0.133 0.000 1.190 345 A CA 1.827 53.767 52.037 -0.162 0.000 0.617 345 A CB -1.599 17.377 19.000 -0.040 0.000 0.827 345 A HN 0.517 nan 8.150 nan 0.000 0.443 346 G N -1.870 106.818 108.800 -0.187 0.000 2.440 346 G HA2 -0.312 3.644 3.960 -0.007 0.000 0.218 346 G HA3 -0.312 3.644 3.960 -0.007 0.000 0.218 346 G C 1.567 176.347 174.900 -0.200 0.000 1.154 346 G CA 1.385 46.364 45.100 -0.202 0.000 0.767 346 G HN 0.570 nan 8.290 nan 0.000 0.552 347 Y N 1.130 121.203 120.300 -0.380 0.000 2.097 347 Y HA -0.072 4.473 4.550 -0.009 0.000 0.282 347 Y C 2.664 178.533 175.900 -0.052 0.000 1.152 347 Y CA 1.572 59.535 58.100 -0.228 0.000 1.136 347 Y CB -0.261 38.130 38.460 -0.115 0.000 0.975 347 Y HN 0.115 nan 8.280 nan 0.000 0.498 348 L N -0.613 120.761 121.223 0.250 0.000 2.093 348 L HA -0.189 4.147 4.340 -0.007 0.000 0.208 348 L C 2.759 179.611 176.870 -0.030 0.000 1.085 348 L CA 0.944 55.866 54.840 0.136 0.000 0.755 348 L CB -1.058 41.063 42.059 0.103 0.000 0.904 348 L HN 0.307 nan 8.230 nan 0.000 0.435 349 A N -0.159 122.626 122.820 -0.059 0.000 1.948 349 A HA -0.170 4.146 4.320 -0.007 0.000 0.220 349 A C 2.330 179.865 177.584 -0.082 0.000 1.177 349 A CA 2.121 54.119 52.037 -0.066 0.000 0.636 349 A CB -0.721 18.243 19.000 -0.061 0.000 0.815 349 A HN 0.224 nan 8.150 nan 0.000 0.449 350 V N -0.952 118.886 119.914 -0.126 0.000 2.379 350 V HA -0.092 4.024 4.120 -0.007 0.000 0.243 350 V C 2.568 178.572 176.094 -0.149 0.000 1.035 350 V CA 1.981 64.194 62.300 -0.146 0.000 1.035 350 V CB -0.621 31.084 31.823 -0.197 0.000 0.673 350 V HN 0.555 nan 8.190 nan 0.000 0.457 351 R N 0.260 120.644 120.500 -0.194 0.000 2.115 351 R HA 0.013 4.349 4.340 -0.007 0.000 0.230 351 R C 1.826 178.079 176.300 -0.078 0.000 1.111 351 R CA 1.454 57.464 56.100 -0.150 0.000 0.976 351 R CB -0.366 29.873 30.300 -0.100 0.000 0.870 351 R HN 0.457 nan 8.270 nan 0.000 0.445 352 L N -0.091 121.070 121.223 -0.103 0.000 2.592 352 L HA 0.129 4.465 4.340 -0.007 0.000 0.227 352 L C 0.752 177.610 176.870 -0.021 0.000 1.127 352 L CA 0.919 55.672 54.840 -0.144 0.000 0.884 352 L CB 0.098 41.950 42.059 -0.344 0.000 1.065 352 L HN 0.279 nan 8.230 nan 0.000 0.457 353 T N -4.494 110.047 114.554 -0.023 0.000 3.228 353 T HA 0.420 4.766 4.350 -0.007 0.000 0.278 353 T C 1.102 175.800 174.700 -0.003 0.000 1.014 353 T CA 0.299 62.401 62.100 0.002 0.000 0.904 353 T CB 0.887 69.751 68.868 -0.007 0.000 1.110 353 T HN 0.319 nan 8.240 nan 0.000 0.541 354 G N 0.080 108.878 108.800 -0.004 0.000 2.184 354 G HA2 0.002 3.958 3.960 -0.007 0.000 0.206 354 G HA3 0.002 3.958 3.960 -0.007 0.000 0.206 354 G C 0.407 175.294 174.900 -0.021 0.000 0.995 354 G CA -0.387 44.713 45.100 -0.001 0.000 0.651 354 G HN 1.000 nan 8.290 nan 0.000 0.511 355 G N 0.437 109.207 108.800 -0.050 0.000 2.476 355 G HA2 0.659 4.615 3.960 -0.007 0.000 0.286 355 G HA3 0.659 4.615 3.960 -0.007 0.000 0.286 355 G C 0.696 175.548 174.900 -0.079 0.000 1.177 355 G CA 0.866 45.924 45.100 -0.070 0.000 0.870 355 G HN 1.546 nan 8.290 nan 0.000 0.528 356 S N 0.020 115.679 115.700 -0.069 0.000 2.589 356 S HA 0.369 4.835 4.470 -0.007 0.000 0.265 356 S C 1.734 176.272 174.600 -0.103 0.000 1.342 356 S CA 0.248 58.414 58.200 -0.056 0.000 1.005 356 S CB 1.296 64.478 63.200 -0.031 0.000 0.909 356 S HN 1.286 nan 8.310 nan 0.000 0.555 357 A N 0.768 123.560 122.820 -0.047 0.000 1.902 357 A HA -0.106 4.210 4.320 -0.007 0.000 0.217 357 A C 2.168 179.735 177.584 -0.027 0.000 1.181 357 A CA 1.728 53.751 52.037 -0.022 0.000 0.623 357 A CB -1.250 17.814 19.000 0.106 0.000 0.818 357 A HN 1.040 nan 8.150 nan 0.000 0.443 358 E N -0.010 120.193 120.200 0.004 0.000 2.058 358 E HA -0.237 4.109 4.350 -0.007 0.000 0.194 358 E C 1.666 178.251 176.600 -0.024 0.000 0.997 358 E CA 1.504 57.918 56.400 0.024 0.000 0.801 358 E CB -0.169 29.549 29.700 0.030 0.000 0.746 358 E HN 0.548 nan 8.360 nan 0.000 0.450 359 N N 0.235 118.893 118.700 -0.070 0.000 2.309 359 N HA -0.099 4.637 4.740 -0.007 0.000 0.182 359 N C 1.528 176.923 175.510 -0.192 0.000 1.018 359 N CA 1.120 54.111 53.050 -0.098 0.000 0.876 359 N CB -0.282 38.154 38.487 -0.085 0.000 0.972 359 N HN 0.288 nan 8.380 nan 0.000 0.434 360 A N 1.004 123.618 122.820 -0.343 0.000 1.898 360 A HA 0.058 4.374 4.320 -0.007 0.000 0.216 360 A C 2.374 179.640 177.584 -0.529 0.000 1.181 360 A CA 1.752 53.395 52.037 -0.658 0.000 0.620 360 A CB -0.795 17.402 19.000 -1.337 0.000 0.819 360 A HN 0.283 nan 8.150 nan 0.000 0.442 361 A N -0.009 122.674 122.820 -0.228 0.000 1.883 361 A HA -0.193 4.123 4.320 -0.007 0.000 0.217 361 A C 2.106 179.652 177.584 -0.063 0.000 1.186 361 A CA 1.913 53.977 52.037 0.045 0.000 0.624 361 A CB -0.491 18.678 19.000 0.282 0.000 0.822 361 A HN 0.549 nan 8.150 nan 0.000 0.444 362 K N -1.023 119.384 120.400 0.011 0.000 2.032 362 K HA -0.211 4.105 4.320 -0.007 0.000 0.209 362 K C 2.355 178.943 176.600 -0.021 0.000 1.048 362 K CA 1.747 58.075 56.287 0.068 0.000 0.927 362 K CB -0.174 32.348 32.500 0.035 0.000 0.712 362 K HN 0.336 nan 8.250 nan 0.000 0.441 363 R N 0.810 121.230 120.500 -0.133 0.000 2.092 363 R HA -0.077 4.259 4.340 -0.007 0.000 0.231 363 R C 2.197 178.340 176.300 -0.263 0.000 1.119 363 R CA 1.793 57.795 56.100 -0.164 0.000 0.970 363 R CB -0.951 29.242 30.300 -0.177 0.000 0.864 363 R HN 0.305 nan 8.270 nan 0.000 0.440 364 G N -0.959 107.521 108.800 -0.534 0.000 2.440 364 G HA2 -0.294 3.662 3.960 -0.007 0.000 0.218 364 G HA3 -0.294 3.662 3.960 -0.007 0.000 0.218 364 G C 1.155 175.801 174.900 -0.422 0.000 1.154 364 G CA 1.268 45.758 45.100 -1.016 0.000 0.767 364 G HN 0.520 nan 8.290 nan 0.000 0.552 365 H N -0.745 118.299 119.070 -0.044 0.000 2.357 365 H HA 0.007 4.567 4.556 0.007 0.000 0.301 365 H C 2.401 177.767 175.328 0.063 0.000 1.082 365 H CA 1.002 57.163 56.048 0.188 0.000 1.342 365 H CB 0.005 29.881 29.762 0.191 0.000 1.389 365 H HN 0.297 nan 8.280 nan 0.000 0.511 366 L N 0.338 121.633 121.223 0.120 0.000 2.083 366 L HA -0.157 4.179 4.340 -0.007 0.000 0.209 366 L C 2.031 178.908 176.870 0.012 0.000 1.083 366 L CA 1.734 56.606 54.840 0.054 0.000 0.752 366 L CB -0.572 41.499 42.059 0.019 0.000 0.899 366 L HN 0.160 nan 8.230 nan 0.000 0.433 367 T N -0.142 114.383 114.554 -0.048 0.000 2.701 367 T HA -0.096 4.250 4.350 -0.007 0.000 0.263 367 T C 1.929 176.561 174.700 -0.113 0.000 1.040 367 T CA 1.319 63.350 62.100 -0.115 0.000 1.147 367 T CB -0.580 68.166 68.868 -0.203 0.000 0.865 367 T HN 0.522 nan 8.240 nan 0.000 0.426 368 A N 1.491 124.291 122.820 -0.033 0.000 1.908 368 A HA -0.114 4.202 4.320 -0.007 0.000 0.218 368 A C 2.605 180.212 177.584 0.039 0.000 1.181 368 A CA 2.023 54.069 52.037 0.016 0.000 0.627 368 A CB -0.940 18.156 19.000 0.160 0.000 0.818 368 A HN 0.438 nan 8.150 nan 0.000 0.445 369 S N -0.401 115.342 115.700 0.071 0.000 2.382 369 S HA -0.133 4.333 4.470 -0.007 0.000 0.228 369 S C 2.026 176.665 174.600 0.064 0.000 1.027 369 S CA 1.822 60.061 58.200 0.065 0.000 0.991 369 S CB -0.532 62.709 63.200 0.068 0.000 0.823 369 S HN 0.732 nan 8.310 nan 0.000 0.469 370 T N 1.909 116.501 114.554 0.064 0.000 2.737 370 T HA -0.024 4.322 4.350 -0.007 0.000 0.265 370 T C 1.962 176.780 174.700 0.196 0.000 1.038 370 T CA 1.093 63.270 62.100 0.128 0.000 1.144 370 T CB -0.462 68.462 68.868 0.094 0.000 0.866 370 T HN 0.180 nan 8.240 nan 0.000 0.434 371 V N 2.903 122.861 119.914 0.074 0.000 2.392 371 V HA -0.140 3.976 4.120 -0.007 0.000 0.249 371 V C 2.389 178.574 176.094 0.152 0.000 1.059 371 V CA 1.615 63.965 62.300 0.082 0.000 1.051 371 V CB -0.829 30.925 31.823 -0.115 0.000 0.658 371 V HN 0.648 nan 8.190 nan 0.000 0.455 372 I N -1.743 118.884 120.570 0.096 0.000 3.176 372 I HA -0.121 4.045 4.170 -0.007 0.000 0.275 372 I C 1.759 177.911 176.117 0.058 0.000 1.298 372 I CA 1.181 62.527 61.300 0.077 0.000 1.445 372 I CB -0.506 37.524 38.000 0.050 0.000 1.075 372 I HN 0.319 nan 8.210 nan 0.000 0.482 373 Q N 0.143 119.979 119.800 0.060 0.000 2.320 373 Q HA 0.228 4.564 4.340 -0.007 0.000 0.201 373 Q C -1.038 174.761 176.000 -0.335 0.000 0.910 373 Q CA 0.185 55.912 55.803 -0.127 0.000 0.946 373 Q CB 0.271 28.882 28.738 -0.213 0.000 1.062 373 Q HN 0.554 nan 8.270 nan 0.000 0.503 374 Y N -0.943 119.373 120.300 0.026 0.000 2.504 374 Y HA 0.391 4.938 4.550 -0.006 0.000 0.344 374 Y C -0.196 175.722 175.900 0.031 0.000 1.023 374 Y CA -1.482 56.635 58.100 0.028 0.000 1.020 374 Y CB 1.158 39.640 38.460 0.036 0.000 1.282 374 Y HN -0.165 nan 8.280 nan 0.000 0.454 375 R N 1.364 121.965 120.500 0.169 0.000 2.590 375 R HA 0.563 4.899 4.340 -0.007 0.000 0.274 375 R C 0.001 176.368 176.300 0.112 0.000 1.061 375 R CA 0.757 56.922 56.100 0.108 0.000 1.081 375 R CB -0.020 30.319 30.300 0.065 0.000 0.984 375 R HN 1.004 nan 8.270 nan 0.000 0.448 376 G N 1.597 110.452 108.800 0.092 0.000 2.712 376 G HA2 0.073 4.029 3.960 -0.007 0.000 0.686 376 G HA3 0.073 4.029 3.960 -0.007 0.000 0.686 376 G C 0.389 175.353 174.900 0.106 0.000 1.181 376 G CA -0.169 44.974 45.100 0.073 0.000 0.762 376 G HN 0.801 nan 8.290 nan 0.000 0.641 377 A N 1.114 123.998 122.820 0.107 0.000 1.892 377 A HA 0.196 4.512 4.320 -0.007 0.000 0.218 377 A C 1.449 179.145 177.584 0.187 0.000 1.188 377 A CA 1.821 53.945 52.037 0.145 0.000 0.631 377 A CB -0.228 18.853 19.000 0.134 0.000 0.822 377 A HN 1.227 nan 8.150 nan 0.000 0.447 378 I N 1.510 122.112 120.570 0.054 0.000 2.328 378 I HA 0.294 4.460 4.170 -0.007 0.000 0.287 378 I C 0.080 176.185 176.117 -0.021 0.000 1.012 378 I CA -0.596 60.682 61.300 -0.037 0.000 1.195 378 I CB 1.144 39.026 38.000 -0.197 0.000 1.350 378 I HN 0.434 nan 8.210 nan 0.000 0.464 379 I N 4.837 125.435 120.570 0.045 0.000 2.886 379 I HA 0.521 4.687 4.170 -0.007 0.000 0.299 379 I C -2.262 173.762 176.117 -0.155 0.000 1.044 379 I CA -2.202 59.052 61.300 -0.077 0.000 1.310 379 I CB 0.131 38.020 38.000 -0.185 0.000 1.441 379 I HN 0.254 nan 8.210 nan 0.000 0.578 380 P HA 0.057 nan 4.420 nan 0.000 0.263 380 P C -0.679 176.532 177.300 -0.149 0.000 1.195 380 P CA -0.055 62.951 63.100 -0.156 0.000 0.762 380 P CB 0.350 31.966 31.700 -0.140 0.000 0.799 381 R N 2.730 123.174 120.500 -0.093 0.000 2.583 381 R HA -0.081 4.255 4.340 -0.007 0.000 0.274 381 R C 0.258 176.523 176.300 -0.058 0.000 0.998 381 R CA 0.016 56.075 56.100 -0.068 0.000 1.081 381 R CB 0.209 30.482 30.300 -0.045 0.000 0.940 381 R HN 0.348 nan 8.270 nan 0.000 0.413 382 E N 3.320 123.493 120.200 -0.045 0.000 2.081 382 E HA 0.129 4.475 4.350 -0.007 0.000 0.270 382 E C -0.651 175.939 176.600 -0.016 0.000 1.180 382 E CA 0.153 56.537 56.400 -0.027 0.000 0.926 382 E CB 0.461 30.152 29.700 -0.015 0.000 1.035 382 E HN 0.581 nan 8.360 nan 0.000 0.418 385 P HA 0.000 nan 4.420 nan 0.000 0.216 385 P CA 0.000 63.104 63.100 0.006 0.000 0.800 385 P CB 0.000 31.702 31.700 0.004 0.000 0.726