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 3bxg_1_B DATA FIRST_RESID 86 DATA SEQUENCE SNAKDVLGLT LLEKTLKERL NLKDAIIVSG DSDQSPWVKK EMGRAAVACM DATA SEQUENCE KKRFSGKNIV AVTGGTTIEA VAEMMTPDSK NRELLFVPAR GGLGEDVKNQ DATA SEQUENCE ANTICAHMAE KASGTYRLLF VPGQLSQGAY SSIIEEPSVK EVLNTIKSAS DATA SEQUENCE MLVHGIGEAK TMAQRRNTPL EDLKKIDDND AVTEAFGYYF NADGEVVHKV DATA SEQUENCE HSVGMQLDDI DAIPDIIAVA GGSSKAEAIE AYFKKPRNTV LVTDEGAAKK DATA SEQUENCE LLR 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 86 S HA 0.000 nan 4.470 nan 0.000 0.327 86 S C 0.000 174.599 174.600 -0.002 0.000 1.055 86 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 86 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 87 N N 2.346 121.045 118.700 -0.001 0.000 2.120 87 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 87 N C 2.117 177.628 175.510 0.001 0.000 1.024 87 N CA 1.504 54.554 53.050 -0.001 0.000 0.852 87 N CB -0.198 38.288 38.487 -0.001 0.000 1.003 87 N HN 0.734 nan 8.380 nan 0.000 0.424 88 A N 1.704 124.525 122.820 0.002 0.000 1.865 88 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 88 A C 1.993 179.580 177.584 0.006 0.000 1.191 88 A CA 1.396 53.436 52.037 0.005 0.000 0.623 88 A CB -0.378 18.626 19.000 0.006 0.000 0.826 88 A HN 0.179 nan 8.150 nan 0.000 0.444 89 K N -0.640 119.762 120.400 0.004 0.000 2.063 89 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 89 K C 1.652 178.253 176.600 0.001 0.000 1.048 89 K CA 1.525 57.814 56.287 0.003 0.000 0.928 89 K CB -0.353 32.146 32.500 -0.001 0.000 0.713 89 K HN 0.418 nan 8.250 nan 0.000 0.442 90 D N 0.448 120.848 120.400 -0.000 0.000 2.087 90 D HA -0.156 4.484 4.640 -0.000 0.000 0.192 90 D C 1.938 178.239 176.300 0.001 0.000 0.993 90 D CA 1.640 55.639 54.000 -0.001 0.000 0.828 90 D CB -0.339 40.460 40.800 -0.002 0.000 0.968 90 D HN 0.123 nan 8.370 nan 0.000 0.448 91 V N -0.937 118.979 119.914 0.002 0.000 2.759 91 V HA -0.098 4.022 4.120 -0.000 0.000 0.256 91 V C 2.098 178.195 176.094 0.006 0.000 1.080 91 V CA 1.191 63.493 62.300 0.004 0.000 1.101 91 V CB -0.783 31.043 31.823 0.004 0.000 0.698 91 V HN 0.132 nan 8.190 nan 0.000 0.477 92 L N 0.889 122.117 121.223 0.008 0.000 2.567 92 L HA 0.476 4.816 4.340 -0.000 0.000 0.225 92 L C 1.976 178.851 176.870 0.008 0.000 1.119 92 L CA 0.751 55.598 54.840 0.011 0.000 0.871 92 L CB -0.198 41.870 42.059 0.017 0.000 1.036 92 L HN 0.604 nan 8.230 nan 0.000 0.459 93 G N -0.037 108.765 108.800 0.004 0.000 2.179 93 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 93 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 93 G C 0.840 175.739 174.900 -0.002 0.000 0.977 93 G CA 0.427 45.528 45.100 0.001 0.000 0.641 93 G HN 0.301 nan 8.290 nan 0.000 0.533 94 L N 0.163 121.385 121.223 -0.001 0.000 2.156 94 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 94 L C 3.008 179.872 176.870 -0.009 0.000 1.095 94 L CA 1.797 56.634 54.840 -0.004 0.000 0.770 94 L CB -0.668 41.390 42.059 -0.001 0.000 0.914 94 L HN 0.299 nan 8.230 nan 0.000 0.439 95 T N 0.408 114.957 114.554 -0.008 0.000 2.708 95 T HA -0.204 4.146 4.350 -0.000 0.000 0.266 95 T C 1.830 176.522 174.700 -0.013 0.000 1.037 95 T CA 1.460 63.553 62.100 -0.011 0.000 1.146 95 T CB -0.237 68.625 68.868 -0.009 0.000 0.865 95 T HN 0.116 nan 8.240 nan 0.000 0.435 96 L N 0.847 122.063 121.223 -0.011 0.000 2.027 96 L HA 0.092 4.432 4.340 -0.000 0.000 0.206 96 L C 2.189 179.050 176.870 -0.015 0.000 1.074 96 L CA 1.426 56.259 54.840 -0.012 0.000 0.745 96 L CB -0.940 41.113 42.059 -0.009 0.000 0.898 96 L HN 0.143 nan 8.230 nan 0.000 0.433 97 L N -0.183 121.032 121.223 -0.014 0.000 2.042 97 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 97 L C 2.438 179.293 176.870 -0.024 0.000 1.076 97 L CA 1.869 56.699 54.840 -0.017 0.000 0.749 97 L CB -0.616 41.434 42.059 -0.014 0.000 0.893 97 L HN 0.411 nan 8.230 nan 0.000 0.432 98 E N -0.823 119.361 120.200 -0.026 0.000 2.077 98 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 98 E C 2.154 178.730 176.600 -0.040 0.000 0.989 98 E CA 1.352 57.730 56.400 -0.036 0.000 0.800 98 E CB -0.180 29.500 29.700 -0.033 0.000 0.746 98 E HN 0.438 nan 8.360 nan 0.000 0.452 99 K N 0.544 120.925 120.400 -0.031 0.000 2.032 99 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 99 K C 2.061 178.641 176.600 -0.033 0.000 1.048 99 K CA 1.821 58.090 56.287 -0.031 0.000 0.927 99 K CB -0.047 32.439 32.500 -0.023 0.000 0.712 99 K HN 0.020 nan 8.250 nan 0.000 0.441 100 T N 1.712 116.249 114.554 -0.028 0.000 2.746 100 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 100 T C 1.696 176.376 174.700 -0.035 0.000 1.039 100 T CA 1.234 63.318 62.100 -0.026 0.000 1.142 100 T CB -0.176 68.680 68.868 -0.020 0.000 0.866 100 T HN 0.154 nan 8.240 nan 0.000 0.444 101 L N 1.327 122.525 121.223 -0.042 0.000 2.056 101 L HA 0.087 4.427 4.340 -0.000 0.000 0.207 101 L C 2.391 179.210 176.870 -0.084 0.000 1.078 101 L CA 1.779 56.584 54.840 -0.057 0.000 0.749 101 L CB -0.504 41.519 42.059 -0.061 0.000 0.901 101 L HN 0.084 nan 8.230 nan 0.000 0.433 102 K N -0.452 119.898 120.400 -0.084 0.000 2.032 102 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 102 K C 1.947 178.498 176.600 -0.081 0.000 1.048 102 K CA 2.029 58.257 56.287 -0.099 0.000 0.927 102 K CB -0.131 32.322 32.500 -0.078 0.000 0.712 102 K HN 0.463 nan 8.250 nan 0.000 0.441 103 E N -0.124 120.043 120.200 -0.056 0.000 2.047 103 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 103 E C 2.124 178.701 176.600 -0.039 0.000 0.987 103 E CA 1.113 57.488 56.400 -0.042 0.000 0.799 103 E CB -0.059 29.622 29.700 -0.030 0.000 0.752 103 E HN 0.163 nan 8.360 nan 0.000 0.449 104 R N 0.973 121.451 120.500 -0.038 0.000 2.105 104 R HA -0.096 4.244 4.340 -0.000 0.000 0.239 104 R C 1.650 177.934 176.300 -0.028 0.000 1.135 104 R CA 1.380 57.464 56.100 -0.027 0.000 0.967 104 R CB -0.175 30.112 30.300 -0.022 0.000 0.861 104 R HN 0.168 nan 8.270 nan 0.000 0.442 105 L N -0.082 121.106 121.223 -0.059 0.000 2.640 105 L HA 0.206 4.546 4.340 -0.000 0.000 0.230 105 L C 0.212 177.035 176.870 -0.079 0.000 1.123 105 L CA -0.098 54.702 54.840 -0.067 0.000 0.900 105 L CB -0.196 41.763 42.059 -0.166 0.000 1.146 105 L HN 0.293 nan 8.230 nan 0.000 0.484 106 N N 1.524 120.182 118.700 -0.071 0.000 2.705 106 N HA -0.208 4.532 4.740 -0.000 0.000 0.255 106 N C -0.490 174.968 175.510 -0.087 0.000 1.008 106 N CA 0.501 53.516 53.050 -0.059 0.000 0.742 106 N CB -1.184 37.287 38.487 -0.026 0.000 0.906 106 N HN 0.285 nan 8.380 nan 0.000 0.541 107 L N 0.122 121.256 121.223 -0.148 0.000 2.439 107 L HA 0.185 4.525 4.340 -0.000 0.000 0.261 107 L C 1.905 178.715 176.870 -0.100 0.000 1.153 107 L CA -0.468 54.259 54.840 -0.188 0.000 0.808 107 L CB 0.595 42.483 42.059 -0.286 0.000 1.126 107 L HN 0.199 nan 8.230 nan 0.000 0.460 108 K N -0.010 120.348 120.400 -0.071 0.000 2.097 108 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 108 K C -0.210 176.359 176.600 -0.052 0.000 1.049 108 K CA 1.279 57.542 56.287 -0.041 0.000 0.933 108 K CB 0.302 32.794 32.500 -0.014 0.000 0.717 108 K HN 0.587 nan 8.250 nan 0.000 0.442 109 D N -2.546 117.810 120.400 -0.074 0.000 2.683 109 D HA 0.289 4.929 4.640 -0.000 0.000 0.246 109 D C -1.933 174.307 176.300 -0.100 0.000 1.238 109 D CA -0.380 53.575 54.000 -0.073 0.000 0.759 109 D CB 1.932 42.700 40.800 -0.052 0.000 1.349 109 D HN 0.102 nan 8.370 nan 0.000 0.426 110 A N 1.130 123.896 122.820 -0.089 0.000 2.343 110 A HA 0.756 5.076 4.320 -0.000 0.000 0.316 110 A C -1.162 176.384 177.584 -0.063 0.000 1.104 110 A CA -0.428 51.552 52.037 -0.095 0.000 0.768 110 A CB 0.770 19.709 19.000 -0.102 0.000 1.213 110 A HN 0.322 nan 8.150 nan 0.000 0.456 111 I N 2.577 123.114 120.570 -0.056 0.000 2.447 111 I HA 0.457 4.627 4.170 -0.000 0.000 0.287 111 I C -0.637 175.460 176.117 -0.033 0.000 1.023 111 I CA 0.066 61.343 61.300 -0.039 0.000 1.083 111 I CB 1.642 39.621 38.000 -0.035 0.000 1.245 111 I HN 0.528 nan 8.210 nan 0.000 0.434 112 I N 6.820 127.375 120.570 -0.025 0.000 2.465 112 I HA 0.532 4.702 4.170 -0.000 0.000 0.291 112 I C -0.234 175.878 176.117 -0.009 0.000 1.014 112 I CA -1.105 60.183 61.300 -0.020 0.000 1.093 112 I CB 1.914 39.901 38.000 -0.022 0.000 1.267 112 I HN 0.309 nan 8.210 nan 0.000 0.431 113 V N 1.895 121.805 119.914 -0.006 0.000 2.834 113 V HA 0.568 4.688 4.120 -0.000 0.000 0.313 113 V C 0.371 176.469 176.094 0.008 0.000 1.060 113 V CA -0.480 61.825 62.300 0.009 0.000 0.989 113 V CB 1.547 33.379 31.823 0.016 0.000 1.041 113 V HN 0.720 nan 8.190 nan 0.000 0.459 114 S N 2.014 117.734 115.700 0.034 0.000 2.572 114 S HA 0.612 5.082 4.470 -0.000 0.000 0.279 114 S C 0.595 175.197 174.600 0.003 0.000 1.341 114 S CA 0.628 58.850 58.200 0.036 0.000 1.043 114 S CB 0.402 63.651 63.200 0.081 0.000 0.887 114 S HN 2.230 nan 8.310 nan 0.000 0.516 115 G N 1.620 110.407 108.800 -0.021 0.000 2.685 115 G HA2 -0.058 3.901 3.960 -0.000 0.000 0.387 115 G HA3 -0.058 3.901 3.960 -0.000 0.000 0.387 115 G C -1.333 173.493 174.900 -0.124 0.000 1.324 115 G CA -0.367 44.682 45.100 -0.086 0.000 0.878 115 G HN 0.746 nan 8.290 nan 0.000 0.527 116 D N -0.561 119.733 120.400 -0.176 0.000 2.471 116 D HA 0.566 5.206 4.640 -0.000 0.000 0.245 116 D C 1.656 177.835 176.300 -0.202 0.000 1.116 116 D CA 0.363 54.275 54.000 -0.147 0.000 0.853 116 D CB 1.186 41.925 40.800 -0.103 0.000 1.123 116 D HN 0.789 nan 8.370 nan 0.000 0.540 117 S N 2.455 118.052 115.700 -0.173 0.000 2.469 117 S HA -0.166 4.304 4.470 -0.000 0.000 0.238 117 S C 1.070 175.587 174.600 -0.137 0.000 0.998 117 S CA 0.674 58.767 58.200 -0.178 0.000 0.957 117 S CB 0.054 63.180 63.200 -0.123 0.000 0.764 117 S HN 0.404 nan 8.310 nan 0.000 0.514 118 D N 1.032 121.369 120.400 -0.106 0.000 2.312 118 D HA 0.028 4.668 4.640 -0.000 0.000 0.211 118 D C 2.009 178.259 176.300 -0.085 0.000 0.964 118 D CA 0.775 54.728 54.000 -0.077 0.000 0.877 118 D CB -0.047 40.721 40.800 -0.054 0.000 0.924 118 D HN 0.418 nan 8.370 nan 0.000 0.515 119 Q N -0.563 119.165 119.800 -0.121 0.000 2.423 119 Q HA 0.204 4.544 4.340 -0.000 0.000 0.231 119 Q C 0.088 175.984 176.000 -0.174 0.000 0.894 119 Q CA 0.415 56.148 55.803 -0.118 0.000 0.938 119 Q CB 0.928 29.602 28.738 -0.106 0.000 1.079 119 Q HN -0.020 nan 8.270 nan 0.000 0.552 120 S N 2.017 117.529 115.700 -0.313 0.000 2.707 120 S HA 0.331 4.801 4.470 -0.000 0.000 0.312 120 S C -2.139 172.173 174.600 -0.480 0.000 1.116 120 S CA -1.037 56.835 58.200 -0.547 0.000 1.078 120 S CB 2.175 64.661 63.200 -1.190 0.000 0.997 120 S HN -0.064 nan 8.310 nan 0.000 0.477 121 P HA -0.052 nan 4.420 nan 0.000 0.218 121 P C 1.269 178.555 177.300 -0.023 0.000 1.149 121 P CA 0.625 63.683 63.100 -0.070 0.000 0.817 121 P CB -0.029 31.697 31.700 0.043 0.000 0.785 122 W N -0.688 120.611 121.300 -0.003 0.000 2.465 122 W HA -0.035 4.625 4.660 -0.000 0.000 0.268 122 W C 1.256 177.772 176.519 -0.004 0.000 1.242 122 W CA 0.352 57.694 57.345 -0.004 0.000 1.248 122 W CB -1.786 27.672 29.460 -0.005 0.000 1.118 122 W HN -0.307 nan 8.180 nan 0.000 0.587 123 V N 2.090 121.699 119.914 -0.510 0.000 2.407 123 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 123 V C 2.753 178.782 176.094 -0.108 0.000 1.055 123 V CA 2.435 64.541 62.300 -0.323 0.000 1.049 123 V CB -1.080 30.483 31.823 -0.435 0.000 0.662 123 V HN 0.324 nan 8.190 nan 0.000 0.455 124 K N 0.291 120.634 120.400 -0.095 0.000 2.103 124 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 124 K C 2.198 178.801 176.600 0.005 0.000 1.048 124 K CA 1.555 57.819 56.287 -0.038 0.000 0.930 124 K CB -0.093 32.387 32.500 -0.033 0.000 0.716 124 K HN 0.446 nan 8.250 nan 0.000 0.444 125 K N 0.227 120.650 120.400 0.039 0.000 2.097 125 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 125 K C 1.979 178.618 176.600 0.065 0.000 1.049 125 K CA 1.198 57.521 56.287 0.061 0.000 0.933 125 K CB 0.001 32.558 32.500 0.095 0.000 0.717 125 K HN 0.155 nan 8.250 nan 0.000 0.442 126 E N 0.878 121.132 120.200 0.090 0.000 2.110 126 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 126 E C 2.007 178.629 176.600 0.037 0.000 0.988 126 E CA 1.140 57.589 56.400 0.082 0.000 0.804 126 E CB -0.143 29.635 29.700 0.130 0.000 0.745 126 E HN 0.376 nan 8.360 nan 0.000 0.458 127 M N -0.031 119.579 119.600 0.016 0.000 2.108 127 M HA -0.126 4.354 4.480 -0.000 0.000 0.261 127 M C 2.362 178.665 176.300 0.005 0.000 1.066 127 M CA 1.777 57.077 55.300 0.001 0.000 1.107 127 M CB -0.708 31.885 32.600 -0.012 0.000 1.356 127 M HN 0.137 nan 8.290 nan 0.000 0.406 128 G N -0.009 108.798 108.800 0.012 0.000 2.446 128 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 128 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 128 G C 1.625 176.534 174.900 0.015 0.000 1.168 128 G CA 0.848 45.957 45.100 0.014 0.000 0.771 128 G HN 0.378 nan 8.290 nan 0.000 0.551 129 R N 0.483 120.995 120.500 0.020 0.000 2.083 129 R HA -0.033 4.306 4.340 -0.000 0.000 0.237 129 R C 2.917 179.222 176.300 0.008 0.000 1.137 129 R CA 1.510 57.620 56.100 0.018 0.000 0.951 129 R CB -0.414 29.902 30.300 0.026 0.000 0.851 129 R HN 0.306 nan 8.270 nan 0.000 0.434 130 A N 0.584 123.408 122.820 0.006 0.000 1.933 130 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 130 A C 2.316 179.889 177.584 -0.018 0.000 1.175 130 A CA 1.705 53.739 52.037 -0.006 0.000 0.628 130 A CB -0.660 18.337 19.000 -0.005 0.000 0.814 130 A HN 0.541 nan 8.150 nan 0.000 0.444 131 A N -0.531 122.281 122.820 -0.013 0.000 1.877 131 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 131 A C 2.222 179.790 177.584 -0.027 0.000 1.186 131 A CA 1.753 53.779 52.037 -0.019 0.000 0.620 131 A CB -0.998 17.999 19.000 -0.005 0.000 0.822 131 A HN 0.396 nan 8.150 nan 0.000 0.443 132 V N -0.012 119.897 119.914 -0.009 0.000 2.332 132 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 132 V C 3.061 179.120 176.094 -0.058 0.000 1.055 132 V CA 2.071 64.366 62.300 -0.009 0.000 1.038 132 V CB -1.276 30.560 31.823 0.023 0.000 0.651 132 V HN 0.630 nan 8.190 nan 0.000 0.450 133 A N -1.116 121.676 122.820 -0.046 0.000 1.902 133 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 133 A C 2.366 179.890 177.584 -0.101 0.000 1.181 133 A CA 2.217 54.219 52.037 -0.059 0.000 0.623 133 A CB -1.124 17.856 19.000 -0.034 0.000 0.818 133 A HN 0.600 nan 8.150 nan 0.000 0.443 134 C N -0.995 118.248 119.300 -0.095 0.000 2.429 134 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 134 C C 2.885 177.755 174.990 -0.201 0.000 1.262 134 C CA 1.436 60.386 59.018 -0.113 0.000 1.733 134 C CB -1.320 26.373 27.740 -0.078 0.000 2.010 134 C HN 0.656 nan 8.230 nan 0.000 0.483 135 M N 0.330 119.771 119.600 -0.265 0.000 2.086 135 M HA -0.187 4.293 4.480 -0.000 0.000 0.261 135 M C 2.275 177.943 176.300 -1.054 0.000 1.067 135 M CA 1.818 56.793 55.300 -0.542 0.000 1.116 135 M CB -0.475 31.890 32.600 -0.393 0.000 1.348 135 M HN 0.338 nan 8.290 nan 0.000 0.407 136 K N 0.133 120.098 120.400 -0.725 0.000 2.097 136 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 136 K C 2.027 178.449 176.600 -0.297 0.000 1.049 136 K CA 1.148 57.105 56.287 -0.549 0.000 0.933 136 K CB -0.187 32.222 32.500 -0.151 0.000 0.717 136 K HN 0.234 nan 8.250 nan 0.000 0.442 137 K N 1.138 121.407 120.400 -0.219 0.000 2.147 137 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 137 K C 1.744 178.283 176.600 -0.101 0.000 1.049 137 K CA 1.346 57.564 56.287 -0.115 0.000 0.936 137 K CB 0.149 32.595 32.500 -0.090 0.000 0.722 137 K HN 0.043 nan 8.250 nan 0.000 0.446 138 R N -0.772 119.625 120.500 -0.171 0.000 2.290 138 R HA 0.106 4.446 4.340 -0.000 0.000 0.197 138 R C -0.029 176.288 176.300 0.027 0.000 0.913 138 R CA -0.406 55.645 56.100 -0.081 0.000 1.040 138 R CB 0.168 30.418 30.300 -0.083 0.000 0.992 138 R HN -0.020 nan 8.270 nan 0.000 0.500 139 F N 1.509 121.460 119.950 0.001 0.000 2.595 139 F HA -0.048 4.479 4.527 -0.000 0.000 0.359 139 F C 1.532 177.326 175.800 -0.011 0.000 1.147 139 F CA -0.535 57.459 58.000 -0.010 0.000 1.341 139 F CB 0.280 39.277 39.000 -0.005 0.000 1.104 139 F HN -0.008 nan 8.300 nan 0.000 0.603 140 S N 0.774 116.587 115.700 0.187 0.000 2.721 140 S HA 0.623 5.093 4.470 -0.000 0.000 0.296 140 S C 1.357 175.983 174.600 0.042 0.000 1.093 140 S CA -0.294 57.958 58.200 0.087 0.000 0.959 140 S CB 0.706 63.936 63.200 0.048 0.000 1.301 140 S HN 0.660 nan 8.310 nan 0.000 0.550 141 G N 0.109 108.918 108.800 0.014 0.000 2.442 141 G HA2 0.041 4.001 3.960 -0.000 0.000 0.219 141 G HA3 0.041 4.001 3.960 -0.000 0.000 0.219 141 G C 0.181 175.053 174.900 -0.045 0.000 1.141 141 G CA 0.589 45.683 45.100 -0.009 0.000 0.763 141 G HN 0.588 nan 8.290 nan 0.000 0.554 142 K N 0.493 120.860 120.400 -0.055 0.000 2.482 142 K HA 0.367 4.687 4.320 -0.000 0.000 0.251 142 K C -1.432 175.102 176.600 -0.110 0.000 0.936 142 K CA -0.641 55.592 56.287 -0.089 0.000 0.791 142 K CB 1.909 34.370 32.500 -0.064 0.000 1.213 142 K HN 0.043 nan 8.250 nan 0.000 0.428 143 N N 3.201 121.789 118.700 -0.187 0.000 2.260 143 N HA 0.450 5.190 4.740 -0.000 0.000 0.293 143 N C -1.100 174.260 175.510 -0.249 0.000 1.058 143 N CA -0.579 52.338 53.050 -0.221 0.000 0.824 143 N CB 2.307 40.562 38.487 -0.386 0.000 1.551 143 N HN 0.372 nan 8.380 nan 0.000 0.475 144 I N 1.820 122.282 120.570 -0.179 0.000 2.411 144 I HA 0.269 4.439 4.170 -0.000 0.000 0.284 144 I C -0.516 175.508 176.117 -0.155 0.000 1.012 144 I CA -0.838 60.357 61.300 -0.174 0.000 1.119 144 I CB 1.822 39.764 38.000 -0.097 0.000 1.261 144 I HN 0.069 nan 8.210 nan 0.000 0.448 145 V N 6.014 125.781 119.914 -0.245 0.000 2.328 145 V HA 0.552 4.672 4.120 -0.000 0.000 0.278 145 V C 0.501 176.598 176.094 0.005 0.000 1.021 145 V CA -0.522 61.696 62.300 -0.137 0.000 0.838 145 V CB 1.355 32.996 31.823 -0.302 0.000 0.999 145 V HN 0.790 nan 8.190 nan 0.000 0.447 146 A N 5.420 128.264 122.820 0.039 0.000 2.309 146 A HA 0.849 5.169 4.320 -0.000 0.000 0.298 146 A C -0.229 177.417 177.584 0.103 0.000 1.165 146 A CA -0.414 51.657 52.037 0.057 0.000 0.821 146 A CB 1.197 20.201 19.000 0.007 0.000 1.102 146 A HN 1.328 nan 8.150 nan 0.000 0.500 147 V N 0.414 120.398 119.914 0.117 0.000 2.914 147 V HA 0.900 5.020 4.120 -0.000 0.000 0.314 147 V C 0.091 176.245 176.094 0.101 0.000 1.084 147 V CA -0.017 62.360 62.300 0.129 0.000 0.963 147 V CB 1.235 33.148 31.823 0.149 0.000 1.025 147 V HN 1.216 nan 8.190 nan 0.000 0.432 148 T N 1.165 115.793 114.554 0.123 0.000 2.897 148 T HA 0.803 5.153 4.350 -0.000 0.000 0.278 148 T C 0.672 175.417 174.700 0.075 0.000 0.981 148 T CA 0.106 62.274 62.100 0.114 0.000 0.973 148 T CB 1.282 70.255 68.868 0.174 0.000 1.092 148 T HN 1.475 nan 8.240 nan 0.000 0.543 149 G N -1.194 107.640 108.800 0.058 0.000 2.582 149 G HA2 0.617 4.577 3.960 -0.000 0.000 0.232 149 G HA3 0.617 4.577 3.960 -0.000 0.000 0.232 149 G C 0.536 175.460 174.900 0.040 0.000 1.458 149 G CA -0.432 44.689 45.100 0.035 0.000 1.062 149 G HN 1.868 nan 8.290 nan 0.000 0.566 150 G N -2.901 105.917 108.800 0.030 0.000 2.699 150 G HA2 0.184 4.144 3.960 -0.000 0.000 0.686 150 G HA3 0.184 4.144 3.960 -0.000 0.000 0.686 150 G C 0.872 175.787 174.900 0.026 0.000 1.301 150 G CA 0.606 45.721 45.100 0.026 0.000 0.816 150 G HN 1.691 nan 8.290 nan 0.000 0.595 151 T N -2.674 111.892 114.554 0.020 0.000 2.915 151 T HA -0.060 4.290 4.350 -0.000 0.000 0.269 151 T C 2.303 177.012 174.700 0.016 0.000 1.071 151 T CA 2.700 64.812 62.100 0.019 0.000 1.132 151 T CB -0.402 68.473 68.868 0.012 0.000 0.878 151 T HN 0.894 nan 8.240 nan 0.000 0.479 152 T N 2.590 117.151 114.554 0.011 0.000 2.770 152 T HA 0.107 4.457 4.350 -0.000 0.000 0.263 152 T C 1.838 176.546 174.700 0.014 0.000 1.039 152 T CA 0.934 63.038 62.100 0.006 0.000 1.142 152 T CB -0.213 68.653 68.868 -0.004 0.000 0.868 152 T HN 0.279 nan 8.240 nan 0.000 0.435 153 I N 1.617 122.201 120.570 0.024 0.000 2.546 153 I HA -0.014 4.155 4.170 -0.000 0.000 0.255 153 I C 2.502 178.639 176.117 0.034 0.000 1.163 153 I CA 1.014 62.334 61.300 0.034 0.000 1.457 153 I CB -1.313 36.717 38.000 0.051 0.000 1.092 153 I HN 0.231 nan 8.210 nan 0.000 0.434 154 E N 2.040 122.262 120.200 0.037 0.000 2.085 154 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 154 E C 2.229 178.846 176.600 0.028 0.000 0.994 154 E CA 1.812 58.242 56.400 0.050 0.000 0.801 154 E CB -0.170 29.567 29.700 0.062 0.000 0.743 154 E HN 0.386 nan 8.360 nan 0.000 0.453 155 A N 0.075 122.907 122.820 0.020 0.000 1.933 155 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 155 A C 2.500 180.092 177.584 0.013 0.000 1.175 155 A CA 1.631 53.675 52.037 0.013 0.000 0.628 155 A CB -0.775 18.232 19.000 0.012 0.000 0.814 155 A HN 0.196 nan 8.150 nan 0.000 0.444 156 V N 0.011 119.936 119.914 0.018 0.000 2.255 156 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 156 V C 3.066 179.169 176.094 0.015 0.000 1.051 156 V CA 2.120 64.434 62.300 0.022 0.000 1.018 156 V CB -1.449 30.394 31.823 0.034 0.000 0.641 156 V HN 0.622 nan 8.190 nan 0.000 0.445 157 A N -0.064 122.760 122.820 0.007 0.000 1.908 157 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 157 A C 2.205 179.771 177.584 -0.029 0.000 1.181 157 A CA 2.204 54.229 52.037 -0.020 0.000 0.627 157 A CB -0.595 18.406 19.000 0.003 0.000 0.818 157 A HN 0.566 nan 8.150 nan 0.000 0.445 158 E N -0.674 119.511 120.200 -0.024 0.000 2.110 158 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 158 E C 1.687 178.275 176.600 -0.020 0.000 0.988 158 E CA 1.405 57.782 56.400 -0.038 0.000 0.804 158 E CB -0.191 29.490 29.700 -0.031 0.000 0.745 158 E HN 0.454 nan 8.360 nan 0.000 0.458 159 M N -0.260 119.339 119.600 -0.003 0.000 2.561 159 M HA 0.183 4.663 4.480 -0.000 0.000 0.238 159 M C 0.549 176.858 176.300 0.015 0.000 1.131 159 M CA -0.011 55.294 55.300 0.009 0.000 1.046 159 M CB -0.784 31.826 32.600 0.017 0.000 1.532 159 M HN 0.184 nan 8.290 nan 0.000 0.497 160 M N 1.893 121.500 119.600 0.012 0.000 2.248 160 M HA 0.203 4.683 4.480 -0.000 0.000 0.337 160 M C 0.232 176.551 176.300 0.032 0.000 1.121 160 M CA 0.488 55.807 55.300 0.031 0.000 1.155 160 M CB 0.481 33.086 32.600 0.008 0.000 1.514 160 M HN 0.332 nan 8.290 nan 0.000 0.452 161 T N 2.338 116.929 114.554 0.062 0.000 2.864 161 T HA 0.792 5.142 4.350 -0.000 0.000 0.299 161 T C -2.895 171.860 174.700 0.091 0.000 1.166 161 T CA -1.785 60.350 62.100 0.058 0.000 1.007 161 T CB 1.275 70.172 68.868 0.048 0.000 1.219 161 T HN 0.451 nan 8.240 nan 0.000 0.506 162 P HA 0.239 nan 4.420 nan 0.000 0.269 162 P C -0.762 176.604 177.300 0.111 0.000 1.217 162 P CA -0.077 63.078 63.100 0.093 0.000 0.783 162 P CB 0.236 31.975 31.700 0.065 0.000 0.898 163 D N 0.075 120.550 120.400 0.125 0.000 2.336 163 D HA 0.054 4.694 4.640 -0.000 0.000 0.249 163 D C 1.073 177.428 176.300 0.093 0.000 1.213 163 D CA 0.111 54.196 54.000 0.141 0.000 0.870 163 D CB 0.392 41.282 40.800 0.150 0.000 1.076 163 D HN 0.184 nan 8.370 nan 0.000 0.483 164 S N 3.445 119.195 115.700 0.084 0.000 2.440 164 S HA -0.196 4.274 4.470 -0.000 0.000 0.238 164 S C 1.410 176.042 174.600 0.053 0.000 1.010 164 S CA 0.848 59.083 58.200 0.059 0.000 0.972 164 S CB -0.122 63.108 63.200 0.049 0.000 0.774 164 S HN 0.491 nan 8.310 nan 0.000 0.501 165 K N 0.823 121.262 120.400 0.066 0.000 2.426 165 K HA 0.178 4.498 4.320 -0.000 0.000 0.193 165 K C 0.384 177.009 176.600 0.041 0.000 1.028 165 K CA 0.208 56.528 56.287 0.054 0.000 1.047 165 K CB -0.123 32.417 32.500 0.067 0.000 0.821 165 K HN 0.334 nan 8.250 nan 0.000 0.513 166 N N 1.969 120.694 118.700 0.042 0.000 2.727 166 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 166 N C -1.186 174.326 175.510 0.003 0.000 1.048 166 N CA 0.572 53.637 53.050 0.024 0.000 0.714 166 N CB -0.804 37.695 38.487 0.020 0.000 0.959 166 N HN 0.203 nan 8.380 nan 0.000 0.544 167 R N 0.318 120.815 120.500 -0.006 0.000 2.615 167 R HA 0.185 4.525 4.340 -0.000 0.000 0.270 167 R C 0.409 176.646 176.300 -0.105 0.000 1.081 167 R CA -0.437 55.635 56.100 -0.047 0.000 1.154 167 R CB 0.540 30.817 30.300 -0.039 0.000 1.063 167 R HN 0.336 nan 8.270 nan 0.000 0.519 168 E N 2.168 122.297 120.200 -0.119 0.000 2.257 168 E HA 0.108 4.457 4.350 -0.000 0.000 0.278 168 E C -1.085 175.374 176.600 -0.235 0.000 1.049 168 E CA -0.136 56.185 56.400 -0.131 0.000 0.876 168 E CB 0.425 30.066 29.700 -0.098 0.000 1.035 168 E HN 0.285 nan 8.360 nan 0.000 0.419 169 L N 5.941 127.028 121.223 -0.227 0.000 2.343 169 L HA 0.426 4.766 4.340 -0.000 0.000 0.278 169 L C -1.063 175.655 176.870 -0.253 0.000 0.996 169 L CA -1.012 53.600 54.840 -0.379 0.000 0.831 169 L CB 1.340 43.199 42.059 -0.332 0.000 1.232 169 L HN 0.469 nan 8.230 nan 0.000 0.413 170 L N 3.852 124.856 121.223 -0.366 0.000 2.349 170 L HA 0.629 4.969 4.340 -0.000 0.000 0.278 170 L C -1.331 175.359 176.870 -0.300 0.000 0.996 170 L CA 0.004 54.741 54.840 -0.172 0.000 0.825 170 L CB 1.228 43.222 42.059 -0.109 0.000 1.243 170 L HN 0.209 nan 8.230 nan 0.000 0.412 171 F N 5.050 125.028 119.950 0.047 0.000 2.443 171 F HA 0.758 5.285 4.527 -0.000 0.000 0.335 171 F C 0.225 176.067 175.800 0.069 0.000 1.104 171 F CA -0.588 57.448 58.000 0.060 0.000 1.013 171 F CB 1.994 41.039 39.000 0.075 0.000 1.136 171 F HN 0.411 nan 8.300 nan 0.000 0.470 172 V N 0.618 120.647 119.914 0.191 0.000 3.007 172 V HA 0.692 4.812 4.120 -0.000 0.000 0.311 172 V C -2.883 173.260 176.094 0.082 0.000 1.120 172 V CA -2.811 59.555 62.300 0.110 0.000 0.980 172 V CB 1.981 33.832 31.823 0.045 0.000 1.033 172 V HN 0.468 nan 8.190 nan 0.000 0.429 173 P HA 0.266 nan 4.420 nan 0.000 0.275 173 P C 0.536 177.845 177.300 0.015 0.000 1.228 173 P CA 0.298 63.406 63.100 0.014 0.000 0.786 173 P CB 1.705 33.383 31.700 -0.037 0.000 0.927 174 A N 4.404 127.239 122.820 0.024 0.000 1.929 174 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 174 A C 1.254 178.847 177.584 0.014 0.000 1.176 174 A CA 1.184 53.224 52.037 0.005 0.000 0.628 174 A CB -0.256 18.734 19.000 -0.016 0.000 0.816 174 A HN 0.581 nan 8.150 nan 0.000 0.444 175 R N -4.301 116.218 120.500 0.033 0.000 3.080 175 R HA 0.575 4.914 4.340 -0.000 0.000 0.248 175 R C 0.562 176.876 176.300 0.024 0.000 1.324 175 R CA -0.399 55.726 56.100 0.042 0.000 1.036 175 R CB 0.533 30.881 30.300 0.080 0.000 1.360 175 R HN 0.608 nan 8.270 nan 0.000 0.479 176 G N -1.032 107.789 108.800 0.035 0.000 2.964 176 G HA2 0.129 4.089 3.960 -0.000 0.000 0.229 176 G HA3 0.129 4.089 3.960 -0.000 0.000 0.229 176 G C 0.620 175.540 174.900 0.035 0.000 1.395 176 G CA 0.177 45.299 45.100 0.036 0.000 1.060 176 G HN 1.402 nan 8.290 nan 0.000 0.568 177 G N -0.632 108.183 108.800 0.026 0.000 3.757 177 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.215 177 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.215 177 G C 1.243 176.165 174.900 0.036 0.000 1.411 177 G CA 1.370 46.492 45.100 0.037 0.000 0.896 177 G HN 2.275 nan 8.290 nan 0.000 0.581 178 L N -0.103 121.141 121.223 0.036 0.000 4.555 178 L HA -0.188 4.152 4.340 -0.000 0.000 0.431 178 L C 1.901 178.794 176.870 0.037 0.000 1.136 178 L CA 1.575 56.433 54.840 0.030 0.000 0.972 178 L CB -1.589 40.485 42.059 0.024 0.000 1.999 178 L HN 2.587 nan 8.230 nan 0.000 0.900 179 G N -1.300 107.524 108.800 0.039 0.000 2.159 179 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.256 179 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.256 179 G C 0.202 175.124 174.900 0.037 0.000 0.977 179 G CA 0.444 45.568 45.100 0.039 0.000 0.652 179 G HN 0.449 nan 8.290 nan 0.000 0.531 180 E N 1.219 121.440 120.200 0.036 0.000 2.390 180 E HA 0.253 4.603 4.350 -0.000 0.000 0.261 180 E C 0.173 176.792 176.600 0.031 0.000 1.076 180 E CA -0.378 56.041 56.400 0.032 0.000 0.905 180 E CB 0.602 30.319 29.700 0.028 0.000 0.984 180 E HN 0.333 nan 8.360 nan 0.000 0.427 181 D N 1.081 121.498 120.400 0.029 0.000 2.378 181 D HA -0.082 4.558 4.640 -0.000 0.000 0.238 181 D C 1.203 177.520 176.300 0.028 0.000 1.180 181 D CA -0.067 53.949 54.000 0.028 0.000 0.895 181 D CB 1.187 42.002 40.800 0.025 0.000 1.192 181 D HN 0.160 nan 8.370 nan 0.000 0.438 182 V N 2.449 122.381 119.914 0.031 0.000 2.392 182 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 182 V C 2.218 178.324 176.094 0.019 0.000 1.059 182 V CA 2.254 64.572 62.300 0.030 0.000 1.051 182 V CB -0.275 31.570 31.823 0.036 0.000 0.658 182 V HN 0.597 nan 8.190 nan 0.000 0.455 183 K N -0.215 120.201 120.400 0.026 0.000 2.103 183 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 183 K C 1.553 178.168 176.600 0.026 0.000 1.048 183 K CA 1.997 58.304 56.287 0.034 0.000 0.930 183 K CB -0.177 32.348 32.500 0.042 0.000 0.716 183 K HN 0.528 nan 8.250 nan 0.000 0.444 184 N N 0.900 119.613 118.700 0.022 0.000 2.280 184 N HA 0.000 4.740 4.740 -0.000 0.000 0.192 184 N C -0.387 175.130 175.510 0.012 0.000 1.109 184 N CA 0.184 53.246 53.050 0.020 0.000 0.855 184 N CB 0.499 39.000 38.487 0.023 0.000 0.974 184 N HN 0.314 nan 8.380 nan 0.000 0.482 185 Q N -0.013 119.790 119.800 0.004 0.000 2.392 185 Q HA 0.250 4.589 4.340 -0.000 0.000 0.262 185 Q C 1.098 177.086 176.000 -0.021 0.000 1.003 185 Q CA -0.198 55.605 55.803 -0.000 0.000 0.888 185 Q CB 0.900 29.641 28.738 0.005 0.000 1.260 185 Q HN 0.158 nan 8.270 nan 0.000 0.435 186 A N 3.199 126.011 122.820 -0.012 0.000 1.948 186 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 186 A C 1.528 179.073 177.584 -0.064 0.000 1.177 186 A CA 1.804 53.830 52.037 -0.018 0.000 0.636 186 A CB -0.363 18.639 19.000 0.004 0.000 0.815 186 A HN 0.761 nan 8.150 nan 0.000 0.449 187 N N -0.349 118.297 118.700 -0.090 0.000 2.149 187 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 187 N C 1.732 177.134 175.510 -0.181 0.000 1.019 187 N CA 1.916 54.882 53.050 -0.140 0.000 0.857 187 N CB -0.696 37.695 38.487 -0.160 0.000 0.997 187 N HN 0.535 nan 8.380 nan 0.000 0.426 188 T N 1.223 115.670 114.554 -0.179 0.000 2.737 188 T HA -0.014 4.336 4.350 -0.000 0.000 0.265 188 T C 1.975 176.389 174.700 -0.477 0.000 1.038 188 T CA 0.577 62.476 62.100 -0.334 0.000 1.144 188 T CB -0.131 68.602 68.868 -0.225 0.000 0.866 188 T HN 0.042 nan 8.240 nan 0.000 0.434 189 I N 1.067 121.501 120.570 -0.226 0.000 2.226 189 I HA -0.139 4.030 4.170 -0.000 0.000 0.245 189 I C 2.769 178.795 176.117 -0.151 0.000 1.100 189 I CA 0.574 61.804 61.300 -0.116 0.000 1.374 189 I CB -0.804 37.182 38.000 -0.023 0.000 1.057 189 I HN 0.378 nan 8.210 nan 0.000 0.413 190 C N 0.441 119.647 119.300 -0.156 0.000 2.413 190 C HA -0.202 4.258 4.460 -0.000 0.000 0.277 190 C C 3.166 177.964 174.990 -0.319 0.000 1.228 190 C CA 1.201 60.136 59.018 -0.138 0.000 1.731 190 C CB -1.364 26.343 27.740 -0.055 0.000 2.042 190 C HN 0.567 nan 8.230 nan 0.000 0.468 191 A N -0.891 121.626 122.820 -0.506 0.000 1.902 191 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 191 A C 1.873 179.182 177.584 -0.459 0.000 1.181 191 A CA 2.033 53.554 52.037 -0.860 0.000 0.623 191 A CB -1.260 17.240 19.000 -0.832 0.000 0.818 191 A HN 0.887 nan 8.150 nan 0.000 0.443 192 H N -1.815 117.070 119.070 -0.309 0.000 2.353 192 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 192 H C 2.216 177.390 175.328 -0.257 0.000 1.090 192 H CA 1.507 57.424 56.048 -0.219 0.000 1.327 192 H CB -0.119 29.557 29.762 -0.144 0.000 1.383 192 H HN 0.505 nan 8.280 nan 0.000 0.508 193 M N 0.436 119.914 119.600 -0.204 0.000 2.086 193 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 193 M C 2.519 178.411 176.300 -0.679 0.000 1.067 193 M CA 1.558 56.614 55.300 -0.406 0.000 1.116 193 M CB 0.018 32.328 32.600 -0.483 0.000 1.348 193 M HN 0.335 nan 8.290 nan 0.000 0.407 194 A N 0.077 122.461 122.820 -0.727 0.000 1.930 194 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 194 A C 1.793 179.301 177.584 -0.126 0.000 1.175 194 A CA 1.922 53.667 52.037 -0.487 0.000 0.627 194 A CB -0.769 18.246 19.000 0.024 0.000 0.815 194 A HN 0.666 nan 8.150 nan 0.000 0.443 195 E N -0.142 119.998 120.200 -0.100 0.000 2.077 195 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 195 E C 1.936 178.522 176.600 -0.024 0.000 0.989 195 E CA 1.199 57.595 56.400 -0.008 0.000 0.800 195 E CB -0.090 29.611 29.700 0.001 0.000 0.746 195 E HN 0.397 nan 8.360 nan 0.000 0.452 196 K N 0.204 120.561 120.400 -0.071 0.000 2.155 196 K HA -0.008 4.312 4.320 -0.000 0.000 0.203 196 K C 1.919 178.512 176.600 -0.011 0.000 1.052 196 K CA 0.919 57.180 56.287 -0.044 0.000 0.948 196 K CB 0.053 32.518 32.500 -0.058 0.000 0.728 196 K HN 0.056 nan 8.250 nan 0.000 0.448 197 A N 0.693 123.496 122.820 -0.028 0.000 2.208 197 A HA 0.001 4.321 4.320 -0.000 0.000 0.209 197 A C 1.013 178.661 177.584 0.107 0.000 1.161 197 A CA 0.676 52.761 52.037 0.079 0.000 0.782 197 A CB -0.079 19.021 19.000 0.168 0.000 0.816 197 A HN 0.210 nan 8.150 nan 0.000 0.477 198 S N -1.914 113.831 115.700 0.075 0.000 3.641 198 S HA -0.124 4.346 4.470 -0.000 0.000 0.346 198 S C 0.758 175.429 174.600 0.117 0.000 1.074 198 S CA 0.811 59.062 58.200 0.083 0.000 1.026 198 S CB -1.567 61.672 63.200 0.064 0.000 0.908 198 S HN 1.529 nan 8.310 nan 0.000 0.479 199 G N 0.139 109.050 108.800 0.185 0.000 2.795 199 G HA2 0.762 4.722 3.960 -0.000 0.000 0.267 199 G HA3 0.762 4.722 3.960 -0.000 0.000 0.267 199 G C -0.090 174.956 174.900 0.243 0.000 1.362 199 G CA 0.188 45.436 45.100 0.248 0.000 1.048 199 G HN 0.989 nan 8.290 nan 0.000 0.547 200 T N -2.694 112.007 114.554 0.245 0.000 2.949 200 T HA 0.716 5.066 4.350 -0.000 0.000 0.287 200 T C -0.844 174.046 174.700 0.317 0.000 1.034 200 T CA -0.609 61.596 62.100 0.174 0.000 1.018 200 T CB 1.705 70.591 68.868 0.029 0.000 1.135 200 T HN 1.063 nan 8.240 nan 0.000 0.532 201 Y N -1.724 118.647 120.300 0.118 0.000 2.588 201 Y HA 0.820 5.370 4.550 -0.000 0.000 0.343 201 Y C -0.973 174.963 175.900 0.061 0.000 1.065 201 Y CA -1.527 56.644 58.100 0.119 0.000 1.038 201 Y CB 1.674 40.199 38.460 0.107 0.000 1.297 201 Y HN 0.698 nan 8.280 nan 0.000 0.467 202 R N 2.822 123.427 120.500 0.175 0.000 2.514 202 R HA 0.566 4.906 4.340 -0.000 0.000 0.296 202 R C -1.511 174.841 176.300 0.086 0.000 1.012 202 R CA -0.775 55.366 56.100 0.070 0.000 0.897 202 R CB 2.408 32.717 30.300 0.015 0.000 1.184 202 R HN 0.777 nan 8.270 nan 0.000 0.440 203 L N 2.851 124.099 121.223 0.042 0.000 2.387 203 L HA 0.580 4.920 4.340 -0.000 0.000 0.266 203 L C -0.047 176.612 176.870 -0.352 0.000 1.059 203 L CA -0.950 53.771 54.840 -0.198 0.000 0.801 203 L CB 1.073 42.920 42.059 -0.354 0.000 1.223 203 L HN 0.360 nan 8.230 nan 0.000 0.456 204 L N 1.883 122.793 121.223 -0.522 0.000 2.342 204 L HA 0.423 4.763 4.340 -0.000 0.000 0.276 204 L C -1.476 175.120 176.870 -0.456 0.000 0.997 204 L CA -0.355 54.292 54.840 -0.322 0.000 0.838 204 L CB 1.110 43.077 42.059 -0.154 0.000 1.224 204 L HN 0.439 nan 8.230 nan 0.000 0.416 205 F N 5.128 125.097 119.950 0.033 0.000 2.318 205 F HA 0.334 4.860 4.527 -0.000 0.000 0.356 205 F C 0.088 175.905 175.800 0.028 0.000 1.109 205 F CA -0.568 57.450 58.000 0.030 0.000 1.234 205 F CB 1.078 40.094 39.000 0.026 0.000 1.545 205 F HN 0.013 nan 8.300 nan 0.000 0.534 206 V N 3.518 123.519 119.914 0.146 0.000 2.380 206 V HA 0.301 4.421 4.120 -0.000 0.000 0.268 206 V C -2.232 173.943 176.094 0.135 0.000 1.008 206 V CA -1.867 60.509 62.300 0.126 0.000 0.823 206 V CB 0.999 32.879 31.823 0.095 0.000 1.053 206 V HN 0.314 nan 8.190 nan 0.000 0.446 207 P HA 0.115 nan 4.420 nan 0.000 0.266 207 P C 1.270 178.637 177.300 0.112 0.000 1.195 207 P CA 0.339 63.509 63.100 0.116 0.000 0.768 207 P CB 0.934 32.696 31.700 0.103 0.000 0.838 208 G N 1.935 110.788 108.800 0.087 0.000 2.443 208 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 208 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 208 G C 0.821 175.757 174.900 0.061 0.000 1.131 208 G CA 0.386 45.529 45.100 0.072 0.000 0.775 208 G HN 0.581 nan 8.290 nan 0.000 0.547 209 Q N -0.336 119.500 119.800 0.060 0.000 2.222 209 Q HA 0.267 4.607 4.340 -0.000 0.000 0.206 209 Q C -0.340 175.693 176.000 0.054 0.000 0.877 209 Q CA -0.677 55.154 55.803 0.047 0.000 0.958 209 Q CB 0.463 29.224 28.738 0.038 0.000 1.075 209 Q HN 0.179 nan 8.270 nan 0.000 0.483 210 L N 2.017 123.288 121.223 0.080 0.000 2.490 210 L HA -0.010 4.330 4.340 -0.000 0.000 0.274 210 L C 0.876 177.792 176.870 0.077 0.000 1.201 210 L CA 0.484 55.383 54.840 0.099 0.000 0.869 210 L CB 0.630 42.793 42.059 0.174 0.000 1.123 210 L HN 0.195 nan 8.230 nan 0.000 0.484 211 S N 3.007 118.747 115.700 0.068 0.000 2.584 211 S HA 0.050 4.520 4.470 -0.000 0.000 0.270 211 S C 0.986 175.632 174.600 0.077 0.000 1.346 211 S CA -0.250 57.981 58.200 0.052 0.000 1.018 211 S CB 0.395 63.621 63.200 0.043 0.000 0.899 211 S HN 0.646 nan 8.310 nan 0.000 0.542 212 Q N 1.757 121.584 119.800 0.045 0.000 2.096 212 Q HA -0.153 4.187 4.340 -0.000 0.000 0.208 212 Q C 2.293 178.360 176.000 0.112 0.000 0.993 212 Q CA 1.912 57.750 55.803 0.058 0.000 0.862 212 Q CB -0.973 27.777 28.738 0.020 0.000 0.915 212 Q HN 0.989 nan 8.270 nan 0.000 0.416 213 G N 0.259 109.104 108.800 0.076 0.000 2.394 213 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.215 213 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.215 213 G C 1.491 176.434 174.900 0.073 0.000 1.165 213 G CA 0.767 45.907 45.100 0.066 0.000 0.784 213 G HN 0.428 nan 8.290 nan 0.000 0.535 214 A N 0.059 122.926 122.820 0.079 0.000 1.902 214 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 214 A C 2.189 179.829 177.584 0.092 0.000 1.181 214 A CA 1.735 53.815 52.037 0.072 0.000 0.623 214 A CB -0.692 18.351 19.000 0.071 0.000 0.818 214 A HN 0.500 nan 8.150 nan 0.000 0.443 215 Y N 1.146 121.454 120.300 0.013 0.000 2.145 215 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 215 Y C 2.728 178.634 175.900 0.010 0.000 1.145 215 Y CA 1.875 59.983 58.100 0.013 0.000 1.148 215 Y CB -0.385 38.081 38.460 0.010 0.000 0.981 215 Y HN 0.298 nan 8.280 nan 0.000 0.507 216 S N -0.174 115.581 115.700 0.092 0.000 2.374 216 S HA -0.242 4.228 4.470 -0.000 0.000 0.227 216 S C 2.120 176.672 174.600 -0.079 0.000 1.037 216 S CA 1.544 59.743 58.200 -0.000 0.000 1.024 216 S CB -0.569 62.670 63.200 0.066 0.000 0.861 216 S HN 0.556 nan 8.310 nan 0.000 0.456 217 S N 1.645 117.319 115.700 -0.044 0.000 2.343 217 S HA -0.027 4.443 4.470 -0.000 0.000 0.219 217 S C 1.849 176.401 174.600 -0.081 0.000 1.033 217 S CA 1.290 59.463 58.200 -0.044 0.000 1.014 217 S CB -0.469 62.721 63.200 -0.016 0.000 0.915 217 S HN 0.420 nan 8.310 nan 0.000 0.435 218 I N 0.688 121.195 120.570 -0.106 0.000 2.315 218 I HA -0.124 4.046 4.170 -0.000 0.000 0.248 218 I C 2.140 178.157 176.117 -0.166 0.000 1.117 218 I CA 0.774 62.010 61.300 -0.108 0.000 1.404 218 I CB -0.265 37.693 38.000 -0.072 0.000 1.071 218 I HN 0.183 nan 8.210 nan 0.000 0.419 219 I N 0.787 121.168 120.570 -0.314 0.000 2.567 219 I HA -0.232 3.938 4.170 -0.000 0.000 0.257 219 I C 2.131 178.150 176.117 -0.163 0.000 1.184 219 I CA 1.585 62.692 61.300 -0.322 0.000 1.451 219 I CB -0.332 37.315 38.000 -0.588 0.000 1.089 219 I HN 0.173 nan 8.210 nan 0.000 0.441 220 E N 0.347 120.473 120.200 -0.123 0.000 2.474 220 E HA 0.033 4.383 4.350 -0.000 0.000 0.194 220 E C 0.366 176.937 176.600 -0.049 0.000 1.041 220 E CA 0.032 56.389 56.400 -0.070 0.000 0.874 220 E CB -0.136 29.532 29.700 -0.054 0.000 0.914 220 E HN 0.453 nan 8.360 nan 0.000 0.498 221 E N 1.790 121.960 120.200 -0.050 0.000 2.417 221 E HA -0.017 4.333 4.350 -0.000 0.000 0.261 221 E C -1.656 174.932 176.600 -0.020 0.000 1.000 221 E CA -1.545 54.838 56.400 -0.028 0.000 0.919 221 E CB 0.754 30.442 29.700 -0.020 0.000 0.955 221 E HN -0.072 nan 8.360 nan 0.000 0.455 222 P HA -0.229 nan 4.420 nan 0.000 0.216 222 P C 1.500 178.797 177.300 -0.005 0.000 1.154 222 P CA 1.867 64.961 63.100 -0.010 0.000 0.865 222 P CB 0.169 31.864 31.700 -0.008 0.000 0.789 223 S N -1.551 114.151 115.700 0.003 0.000 2.382 223 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 223 S C 1.967 176.577 174.600 0.016 0.000 1.027 223 S CA 1.444 59.654 58.200 0.016 0.000 0.991 223 S CB -1.605 61.615 63.200 0.033 0.000 0.823 223 S HN -0.025 nan 8.310 nan 0.000 0.469 224 V N 2.098 122.017 119.914 0.008 0.000 2.407 224 V HA -0.052 4.068 4.120 -0.000 0.000 0.245 224 V C 2.672 178.759 176.094 -0.013 0.000 1.041 224 V CA 1.725 64.025 62.300 -0.000 0.000 1.040 224 V CB -0.635 31.177 31.823 -0.018 0.000 0.671 224 V HN 0.467 nan 8.190 nan 0.000 0.455 225 K N 0.016 120.405 120.400 -0.018 0.000 2.063 225 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 225 K C 2.195 178.788 176.600 -0.011 0.000 1.048 225 K CA 1.910 58.186 56.287 -0.018 0.000 0.928 225 K CB -0.173 32.315 32.500 -0.019 0.000 0.713 225 K HN 0.560 nan 8.250 nan 0.000 0.442 226 E N 0.765 120.960 120.200 -0.009 0.000 2.038 226 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 226 E C 1.916 178.511 176.600 -0.009 0.000 1.000 226 E CA 1.598 57.993 56.400 -0.008 0.000 0.803 226 E CB 0.123 29.819 29.700 -0.006 0.000 0.750 226 E HN 0.046 nan 8.360 nan 0.000 0.448 227 V N 1.453 121.363 119.914 -0.007 0.000 2.295 227 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 227 V C 2.551 178.639 176.094 -0.010 0.000 1.049 227 V CA 1.598 63.892 62.300 -0.009 0.000 1.024 227 V CB -0.609 31.205 31.823 -0.014 0.000 0.648 227 V HN 0.333 nan 8.190 nan 0.000 0.447 228 L N 0.401 121.620 121.223 -0.008 0.000 2.042 228 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 228 L C 2.484 179.351 176.870 -0.005 0.000 1.076 228 L CA 2.351 57.189 54.840 -0.004 0.000 0.749 228 L CB -0.848 41.210 42.059 -0.001 0.000 0.893 228 L HN 0.460 nan 8.230 nan 0.000 0.432 229 N N -0.611 118.085 118.700 -0.007 0.000 2.104 229 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 229 N C 1.649 177.152 175.510 -0.012 0.000 1.024 229 N CA 1.951 54.995 53.050 -0.009 0.000 0.853 229 N CB 0.030 38.511 38.487 -0.010 0.000 1.008 229 N HN 0.167 nan 8.380 nan 0.000 0.424 230 T N 0.510 115.055 114.554 -0.014 0.000 2.708 230 T HA -0.092 4.257 4.350 -0.000 0.000 0.266 230 T C 1.885 176.574 174.700 -0.019 0.000 1.037 230 T CA 1.393 63.482 62.100 -0.018 0.000 1.146 230 T CB -0.353 68.505 68.868 -0.017 0.000 0.865 230 T HN 0.234 nan 8.240 nan 0.000 0.435 231 I N 0.847 121.409 120.570 -0.014 0.000 2.264 231 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 231 I C 2.600 178.706 176.117 -0.018 0.000 1.111 231 I CA 1.314 62.606 61.300 -0.014 0.000 1.382 231 I CB -0.323 37.671 38.000 -0.009 0.000 1.060 231 I HN 0.173 nan 8.210 nan 0.000 0.418 232 K N 0.364 120.756 120.400 -0.013 0.000 2.280 232 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 232 K C 1.454 178.045 176.600 -0.016 0.000 1.047 232 K CA 1.101 57.380 56.287 -0.012 0.000 0.942 232 K CB 0.069 32.565 32.500 -0.007 0.000 0.739 232 K HN 0.132 nan 8.250 nan 0.000 0.457 233 S N 0.417 116.105 115.700 -0.019 0.000 2.574 233 S HA 0.270 4.740 4.470 -0.000 0.000 0.242 233 S C -0.422 174.161 174.600 -0.027 0.000 0.982 233 S CA -0.343 57.844 58.200 -0.022 0.000 0.977 233 S CB 0.731 63.917 63.200 -0.023 0.000 0.814 233 S HN 0.378 nan 8.310 nan 0.000 0.464 234 A N 1.791 124.594 122.820 -0.028 0.000 2.546 234 A HA 0.242 4.562 4.320 -0.000 0.000 0.243 234 A C 1.297 178.868 177.584 -0.022 0.000 1.063 234 A CA 0.195 52.214 52.037 -0.030 0.000 0.757 234 A CB 0.137 19.120 19.000 -0.028 0.000 0.991 234 A HN 0.503 nan 8.150 nan 0.000 0.503 235 S N 1.914 117.601 115.700 -0.022 0.000 2.517 235 S HA 0.336 4.806 4.470 -0.000 0.000 0.214 235 S C 0.404 175.017 174.600 0.022 0.000 0.991 235 S CA 0.512 58.710 58.200 -0.003 0.000 0.906 235 S CB -0.140 63.056 63.200 -0.007 0.000 0.789 235 S HN 0.844 nan 8.310 nan 0.000 0.513 236 M N 0.970 120.585 119.600 0.025 0.000 2.470 236 M HA 0.628 5.107 4.480 -0.000 0.000 0.285 236 M C -2.582 173.749 176.300 0.051 0.000 1.213 236 M CA -1.032 54.302 55.300 0.058 0.000 0.901 236 M CB 2.237 34.905 32.600 0.113 0.000 1.718 236 M HN 0.208 nan 8.290 nan 0.000 0.469 237 L N 4.769 126.033 121.223 0.068 0.000 2.385 237 L HA 0.803 5.143 4.340 -0.000 0.000 0.273 237 L C -1.924 175.028 176.870 0.136 0.000 0.990 237 L CA -0.447 54.441 54.840 0.080 0.000 0.821 237 L CB 2.256 44.335 42.059 0.033 0.000 1.279 237 L HN 0.518 nan 8.230 nan 0.000 0.412 238 V N 5.163 125.167 119.914 0.149 0.000 2.376 238 V HA 0.563 4.683 4.120 -0.000 0.000 0.287 238 V C -0.794 175.406 176.094 0.176 0.000 1.015 238 V CA -0.439 61.941 62.300 0.133 0.000 0.834 238 V CB 1.015 32.913 31.823 0.126 0.000 1.001 238 V HN 1.024 nan 8.190 nan 0.000 0.428 239 H N 2.000 121.123 119.070 0.088 0.000 2.865 239 H HA 0.887 5.443 4.556 -0.000 0.000 0.372 239 H C 0.031 175.393 175.328 0.058 0.000 1.173 239 H CA -0.369 55.742 56.048 0.104 0.000 1.147 239 H CB 1.882 31.767 29.762 0.206 0.000 1.805 239 H HN 0.669 nan 8.280 nan 0.000 0.553 240 G N 0.534 109.415 108.800 0.136 0.000 2.522 240 G HA2 0.554 4.514 3.960 -0.000 0.000 0.304 240 G HA3 0.554 4.514 3.960 -0.000 0.000 0.304 240 G C -0.829 174.090 174.900 0.031 0.000 1.210 240 G CA -0.984 44.130 45.100 0.022 0.000 0.960 240 G HN 0.668 nan 8.290 nan 0.000 0.497 241 I N -0.289 120.241 120.570 -0.066 0.000 2.619 241 I HA 0.568 4.738 4.170 -0.000 0.000 0.292 241 I C 0.309 176.376 176.117 -0.084 0.000 1.100 241 I CA -0.728 60.486 61.300 -0.143 0.000 1.043 241 I CB 2.573 40.446 38.000 -0.212 0.000 1.239 241 I HN 0.689 nan 8.210 nan 0.000 0.420 242 G N 3.369 112.118 108.800 -0.084 0.000 2.605 242 G HA2 0.565 4.525 3.960 -0.000 0.000 0.296 242 G HA3 0.565 4.525 3.960 -0.000 0.000 0.296 242 G C -1.195 173.700 174.900 -0.007 0.000 1.304 242 G CA -0.542 44.536 45.100 -0.037 0.000 0.941 242 G HN 0.579 nan 8.290 nan 0.000 0.475 243 E N 0.204 120.415 120.200 0.020 0.000 2.392 243 E HA 0.309 4.659 4.350 -0.000 0.000 0.264 243 E C 1.289 177.941 176.600 0.088 0.000 1.024 243 E CA 0.163 56.592 56.400 0.048 0.000 0.903 243 E CB 1.659 31.383 29.700 0.040 0.000 0.963 243 E HN 0.492 nan 8.360 nan 0.000 0.432 244 A N 4.383 127.285 122.820 0.137 0.000 1.883 244 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 244 A C 1.825 179.527 177.584 0.198 0.000 1.186 244 A CA 1.564 53.759 52.037 0.262 0.000 0.624 244 A CB -0.200 18.963 19.000 0.272 0.000 0.822 244 A HN 0.566 nan 8.150 nan 0.000 0.444 245 K N -1.108 119.349 120.400 0.095 0.000 2.097 245 K HA -0.085 4.234 4.320 -0.000 0.000 0.205 245 K C 2.128 178.759 176.600 0.051 0.000 1.050 245 K CA 1.669 57.982 56.287 0.045 0.000 0.938 245 K CB -0.364 32.149 32.500 0.021 0.000 0.718 245 K HN 0.487 nan 8.250 nan 0.000 0.442 246 T N 1.286 115.874 114.554 0.057 0.000 2.746 246 T HA -0.099 4.250 4.350 -0.000 0.000 0.267 246 T C 1.802 176.538 174.700 0.060 0.000 1.039 246 T CA 1.064 63.190 62.100 0.044 0.000 1.142 246 T CB -0.008 68.879 68.868 0.032 0.000 0.866 246 T HN 0.068 nan 8.240 nan 0.000 0.444 247 M N 1.180 120.838 119.600 0.096 0.000 2.132 247 M HA 0.135 4.614 4.480 -0.000 0.000 0.263 247 M C 2.828 179.224 176.300 0.160 0.000 1.065 247 M CA 1.131 56.501 55.300 0.116 0.000 1.122 247 M CB -1.618 31.044 32.600 0.103 0.000 1.365 247 M HN 0.296 nan 8.290 nan 0.000 0.411 248 A N 0.067 122.999 122.820 0.187 0.000 1.940 248 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 248 A C 2.116 179.715 177.584 0.025 0.000 1.176 248 A CA 1.719 53.797 52.037 0.068 0.000 0.631 248 A CB -0.686 18.262 19.000 -0.086 0.000 0.814 248 A HN 0.664 nan 8.150 nan 0.000 0.446 249 Q N -1.376 118.439 119.800 0.025 0.000 2.137 249 Q HA -0.051 4.289 4.340 -0.000 0.000 0.198 249 Q C 2.334 178.345 176.000 0.019 0.000 0.960 249 Q CA 1.117 56.926 55.803 0.010 0.000 0.847 249 Q CB -0.120 28.622 28.738 0.006 0.000 0.915 249 Q HN 0.686 nan 8.270 nan 0.000 0.448 250 R N 1.013 121.532 120.500 0.032 0.000 2.075 250 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 250 R C 0.387 176.706 176.300 0.032 0.000 1.126 250 R CA 0.616 56.733 56.100 0.029 0.000 0.963 250 R CB 0.274 30.593 30.300 0.031 0.000 0.858 250 R HN 0.058 nan 8.270 nan 0.000 0.435 251 R N 1.585 122.112 120.500 0.044 0.000 2.637 251 R HA 0.056 4.396 4.340 -0.000 0.000 0.269 251 R C -0.328 175.990 176.300 0.029 0.000 1.089 251 R CA -0.289 55.837 56.100 0.043 0.000 1.177 251 R CB 0.225 30.565 30.300 0.066 0.000 1.091 251 R HN 0.273 nan 8.270 nan 0.000 0.540 252 N N 0.759 119.474 118.700 0.024 0.000 2.555 252 N HA 0.014 4.754 4.740 -0.000 0.000 0.244 252 N C -1.150 174.364 175.510 0.007 0.000 1.114 252 N CA -0.190 52.868 53.050 0.012 0.000 0.963 252 N CB 0.888 39.382 38.487 0.012 0.000 1.276 252 N HN 0.342 nan 8.380 nan 0.000 0.510 253 T N 3.195 117.745 114.554 -0.008 0.000 2.728 253 T HA 0.289 4.639 4.350 -0.000 0.000 0.296 253 T C -2.237 172.434 174.700 -0.048 0.000 0.940 253 T CA -1.028 61.053 62.100 -0.031 0.000 1.013 253 T CB 0.934 69.763 68.868 -0.065 0.000 0.912 253 T HN 0.348 nan 8.240 nan 0.000 0.484 254 P HA 0.023 nan 4.420 nan 0.000 0.265 254 P C 1.039 178.296 177.300 -0.073 0.000 1.187 254 P CA -0.442 62.631 63.100 -0.045 0.000 0.766 254 P CB 0.462 32.143 31.700 -0.032 0.000 0.820 255 L N 4.162 125.349 121.223 -0.060 0.000 2.021 255 L HA -0.262 4.077 4.340 -0.000 0.000 0.215 255 L C 2.143 178.960 176.870 -0.088 0.000 1.074 255 L CA 1.995 56.794 54.840 -0.069 0.000 0.760 255 L CB -1.065 40.964 42.059 -0.049 0.000 0.889 255 L HN 0.516 nan 8.230 nan 0.000 0.433 256 E N -1.417 118.736 120.200 -0.078 0.000 2.118 256 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 256 E C 1.492 178.007 176.600 -0.142 0.000 0.992 256 E CA 1.747 58.096 56.400 -0.084 0.000 0.804 256 E CB -0.717 28.951 29.700 -0.053 0.000 0.741 256 E HN 0.569 nan 8.360 nan 0.000 0.458 257 D N 1.159 121.449 120.400 -0.184 0.000 2.162 257 D HA 0.029 4.668 4.640 -0.000 0.000 0.203 257 D C 2.391 178.428 176.300 -0.439 0.000 0.967 257 D CA 0.461 54.240 54.000 -0.369 0.000 0.840 257 D CB -0.220 40.380 40.800 -0.334 0.000 0.972 257 D HN 0.180 nan 8.370 nan 0.000 0.482 258 L N 0.875 121.925 121.223 -0.288 0.000 2.043 258 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 258 L C 2.375 179.111 176.870 -0.223 0.000 1.075 258 L CA 1.376 56.066 54.840 -0.251 0.000 0.752 258 L CB -0.353 41.611 42.059 -0.158 0.000 0.891 258 L HN -0.003 nan 8.230 nan 0.000 0.432 259 K N 0.055 120.348 120.400 -0.179 0.000 2.057 259 K HA -0.231 4.088 4.320 -0.000 0.000 0.207 259 K C 2.181 178.689 176.600 -0.154 0.000 1.049 259 K CA 1.439 57.645 56.287 -0.136 0.000 0.931 259 K CB -0.150 32.290 32.500 -0.099 0.000 0.714 259 K HN 0.191 nan 8.250 nan 0.000 0.440 260 K N 1.392 121.670 120.400 -0.203 0.000 2.057 260 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 260 K C 2.020 178.487 176.600 -0.221 0.000 1.049 260 K CA 1.182 57.352 56.287 -0.195 0.000 0.931 260 K CB -0.053 32.312 32.500 -0.224 0.000 0.714 260 K HN 0.046 nan 8.250 nan 0.000 0.440 261 I N 1.073 121.432 120.570 -0.353 0.000 2.226 261 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 261 I C 1.973 177.984 176.117 -0.177 0.000 1.100 261 I CA 1.416 62.518 61.300 -0.330 0.000 1.374 261 I CB -0.326 37.350 38.000 -0.540 0.000 1.057 261 I HN 0.247 nan 8.210 nan 0.000 0.413 262 D N 0.860 121.166 120.400 -0.158 0.000 2.097 262 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 262 D C 1.757 178.017 176.300 -0.067 0.000 0.984 262 D CA 1.239 55.182 54.000 -0.095 0.000 0.826 262 D CB -0.081 40.665 40.800 -0.090 0.000 0.973 262 D HN 0.169 nan 8.370 nan 0.000 0.460 263 D N -0.356 120.001 120.400 -0.073 0.000 2.218 263 D HA -0.059 4.581 4.640 -0.000 0.000 0.204 263 D C 1.044 177.325 176.300 -0.031 0.000 0.976 263 D CA 0.681 54.653 54.000 -0.048 0.000 0.853 263 D CB -0.172 40.598 40.800 -0.049 0.000 0.939 263 D HN 0.247 nan 8.370 nan 0.000 0.481 264 N N 1.016 119.696 118.700 -0.034 0.000 2.268 264 N HA -0.038 4.702 4.740 -0.000 0.000 0.204 264 N C -0.700 174.814 175.510 0.007 0.000 1.124 264 N CA 0.119 53.164 53.050 -0.008 0.000 0.838 264 N CB 0.671 39.157 38.487 -0.002 0.000 0.994 264 N HN 0.039 nan 8.380 nan 0.000 0.489 265 D N 0.722 121.120 120.400 -0.002 0.000 2.697 265 D HA -0.170 4.470 4.640 -0.000 0.000 0.238 265 D C 0.049 176.374 176.300 0.041 0.000 1.152 265 D CA 0.471 54.480 54.000 0.014 0.000 0.666 265 D CB -1.290 39.522 40.800 0.019 0.000 1.037 265 D HN 0.312 nan 8.370 nan 0.000 0.423 266 A N 0.204 123.050 122.820 0.042 0.000 2.462 266 A HA 0.420 4.739 4.320 -0.000 0.000 0.243 266 A C 1.528 179.178 177.584 0.110 0.000 1.076 266 A CA 0.290 52.390 52.037 0.104 0.000 0.773 266 A CB 0.879 19.950 19.000 0.118 0.000 1.010 266 A HN 0.665 nan 8.150 nan 0.000 0.493 267 V N -0.538 119.462 119.914 0.143 0.000 3.562 267 V HA 0.389 4.508 4.120 -0.000 0.000 0.270 267 V C 0.525 176.699 176.094 0.132 0.000 1.418 267 V CA 1.084 63.453 62.300 0.116 0.000 1.033 267 V CB -0.261 31.613 31.823 0.086 0.000 0.820 267 V HN 0.967 nan 8.190 nan 0.000 0.441 268 T N 0.322 114.989 114.554 0.188 0.000 2.864 268 T HA 0.575 4.925 4.350 -0.000 0.000 0.299 268 T C -1.961 172.858 174.700 0.199 0.000 1.166 268 T CA -0.267 61.930 62.100 0.160 0.000 1.007 268 T CB 2.277 71.217 68.868 0.120 0.000 1.219 268 T HN 0.497 nan 8.240 nan 0.000 0.506 269 E N 0.994 121.215 120.200 0.035 0.000 2.308 269 E HA 0.669 5.019 4.350 -0.000 0.000 0.275 269 E C -1.919 174.545 176.600 -0.227 0.000 0.890 269 E CA -0.738 55.549 56.400 -0.189 0.000 0.754 269 E CB 1.922 31.356 29.700 -0.444 0.000 1.207 269 E HN 0.910 nan 8.360 nan 0.000 0.426 270 A N 3.240 125.869 122.820 -0.318 0.000 2.459 270 A HA 0.537 4.857 4.320 -0.000 0.000 0.296 270 A C -0.598 176.433 177.584 -0.922 0.000 1.039 270 A CA -0.419 51.236 52.037 -0.636 0.000 0.698 270 A CB -0.053 18.297 19.000 -1.083 0.000 1.261 270 A HN 0.995 nan 8.150 nan 0.000 0.405 271 F N 0.423 120.354 119.950 -0.032 0.000 3.019 271 F HA -0.129 4.398 4.527 -0.000 0.000 0.259 271 F C 1.197 177.037 175.800 0.067 0.000 0.976 271 F CA 0.681 58.692 58.000 0.019 0.000 0.876 271 F CB -1.724 37.279 39.000 0.004 0.000 0.784 271 F HN 2.336 nan 8.300 nan 0.000 0.786 272 G N -1.450 107.313 108.800 -0.063 0.000 2.136 272 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.242 272 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.242 272 G C -0.303 174.366 174.900 -0.384 0.000 0.989 272 G CA 0.112 45.106 45.100 -0.176 0.000 0.682 272 G HN 0.921 nan 8.290 nan 0.000 0.522 273 Y N -0.895 119.117 120.300 -0.480 0.000 2.409 273 Y HA 0.651 5.201 4.550 -0.000 0.000 0.343 273 Y C 0.094 175.475 175.900 -0.866 0.000 0.973 273 Y CA -1.207 56.513 58.100 -0.634 0.000 1.064 273 Y CB 1.450 39.440 38.460 -0.783 0.000 1.207 273 Y HN 0.136 nan 8.280 nan 0.000 0.452 274 Y N 3.085 123.142 120.300 -0.405 0.000 2.341 274 Y HA 0.529 5.079 4.550 -0.000 0.000 0.337 274 Y C -0.869 174.816 175.900 -0.358 0.000 1.014 274 Y CA -0.888 57.073 58.100 -0.231 0.000 1.111 274 Y CB 0.926 39.358 38.460 -0.047 0.000 1.194 274 Y HN 0.401 nan 8.280 nan 0.000 0.462 275 F N 1.963 122.008 119.950 0.158 0.000 2.561 275 F HA 0.408 4.935 4.527 -0.000 0.000 0.321 275 F C 0.111 175.963 175.800 0.086 0.000 1.065 275 F CA -1.304 56.756 58.000 0.101 0.000 0.934 275 F CB 1.253 40.284 39.000 0.052 0.000 1.215 275 F HN 0.522 nan 8.300 nan 0.000 0.471 276 N N 0.959 119.814 118.700 0.259 0.000 2.431 276 N HA 0.357 5.097 4.740 -0.000 0.000 0.289 276 N C 0.631 176.217 175.510 0.127 0.000 1.277 276 N CA -0.153 52.990 53.050 0.155 0.000 0.972 276 N CB 0.072 38.622 38.487 0.106 0.000 1.143 276 N HN 0.650 nan 8.380 nan 0.000 0.578 277 A N -1.361 121.508 122.820 0.082 0.000 2.172 277 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 277 A C 0.724 178.332 177.584 0.040 0.000 1.154 277 A CA 1.069 53.141 52.037 0.058 0.000 0.701 277 A CB -0.499 18.528 19.000 0.045 0.000 0.789 277 A HN 0.667 nan 8.150 nan 0.000 0.465 278 D N -1.270 119.156 120.400 0.045 0.000 2.363 278 D HA 0.270 4.910 4.640 -0.000 0.000 0.214 278 D C 1.287 177.592 176.300 0.008 0.000 1.093 278 D CA 0.893 54.907 54.000 0.024 0.000 0.837 278 D CB 0.249 41.066 40.800 0.028 0.000 0.948 278 D HN 0.510 nan 8.370 nan 0.000 0.507 279 G N 1.266 110.078 108.800 0.020 0.000 2.148 279 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.254 279 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.254 279 G C 0.165 175.139 174.900 0.124 0.000 0.981 279 G CA -0.122 44.947 45.100 -0.052 0.000 0.670 279 G HN 0.211 nan 8.290 nan 0.000 0.528 280 E N 0.073 120.383 120.200 0.184 0.000 2.331 280 E HA 0.418 4.768 4.350 -0.000 0.000 0.272 280 E C 0.720 177.486 176.600 0.276 0.000 1.036 280 E CA -0.579 55.944 56.400 0.205 0.000 0.864 280 E CB 1.949 31.717 29.700 0.113 0.000 1.035 280 E HN 0.128 nan 8.360 nan 0.000 0.408 281 V N 3.178 123.210 119.914 0.196 0.000 2.572 281 V HA -0.031 4.089 4.120 -0.000 0.000 0.291 281 V C 1.324 177.437 176.094 0.031 0.000 1.039 281 V CA 0.239 62.533 62.300 -0.009 0.000 1.055 281 V CB 0.841 32.672 31.823 0.013 0.000 0.969 281 V HN 0.638 nan 8.190 nan 0.000 0.482 282 V N 1.328 121.251 119.914 0.016 0.000 3.548 282 V HA 0.449 4.569 4.120 -0.000 0.000 0.279 282 V C 0.200 176.348 176.094 0.091 0.000 1.446 282 V CA 0.359 62.693 62.300 0.056 0.000 1.023 282 V CB -0.206 31.656 31.823 0.065 0.000 0.820 282 V HN 0.909 nan 8.190 nan 0.000 0.438 283 H N 0.842 119.884 119.070 -0.047 0.000 3.086 283 H HA 0.648 5.204 4.556 -0.000 0.000 0.353 283 H C -1.187 174.082 175.328 -0.098 0.000 1.134 283 H CA -0.521 55.481 56.048 -0.076 0.000 1.248 283 H CB 1.979 31.662 29.762 -0.132 0.000 1.878 283 H HN 0.289 nan 8.280 nan 0.000 0.527 284 K N 4.737 124.638 120.400 -0.831 0.000 2.376 284 K HA 0.505 4.825 4.320 -0.000 0.000 0.257 284 K C -1.261 174.732 176.600 -1.011 0.000 0.939 284 K CA -0.890 54.886 56.287 -0.851 0.000 0.809 284 K CB 1.527 33.626 32.500 -0.667 0.000 1.121 284 K HN 0.379 nan 8.250 nan 0.000 0.425 285 V N 5.461 124.976 119.914 -0.665 0.000 2.470 285 V HA 0.073 4.193 4.120 -0.000 0.000 0.276 285 V C 0.126 175.985 176.094 -0.391 0.000 1.040 285 V CA -0.455 61.584 62.300 -0.436 0.000 1.008 285 V CB 0.312 32.042 31.823 -0.154 0.000 0.990 285 V HN 0.721 nan 8.190 nan 0.000 0.477 286 H N 3.165 122.116 119.070 -0.198 0.000 2.803 286 H HA 0.531 5.087 4.556 -0.000 0.000 0.330 286 H C 0.351 175.622 175.328 -0.095 0.000 1.057 286 H CA 0.135 56.087 56.048 -0.160 0.000 1.458 286 H CB 1.268 30.943 29.762 -0.145 0.000 1.470 286 H HN 0.686 nan 8.280 nan 0.000 0.560 287 S N 1.908 117.645 115.700 0.061 0.000 2.578 287 S HA 0.275 4.745 4.470 -0.000 0.000 0.285 287 S C -0.457 174.195 174.600 0.086 0.000 1.126 287 S CA -0.698 57.541 58.200 0.066 0.000 0.878 287 S CB 0.434 63.658 63.200 0.039 0.000 1.091 287 S HN 0.506 nan 8.310 nan 0.000 0.450 288 V N 2.744 122.730 119.914 0.119 0.000 3.319 288 V HA 0.930 5.050 4.120 -0.000 0.000 0.303 288 V C 1.372 177.512 176.094 0.077 0.000 1.094 288 V CA 0.945 63.315 62.300 0.116 0.000 1.106 288 V CB -0.058 31.846 31.823 0.136 0.000 1.099 288 V HN 2.348 nan 8.190 nan 0.000 0.476 289 G N 1.164 110.001 108.800 0.062 0.000 2.466 289 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 289 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 289 G C -0.161 174.767 174.900 0.046 0.000 1.237 289 G CA -0.032 45.093 45.100 0.041 0.000 0.954 289 G HN 1.396 nan 8.290 nan 0.000 0.580 290 M N 1.502 121.119 119.600 0.029 0.000 2.252 290 M HA 0.283 4.763 4.480 -0.000 0.000 0.348 290 M C 0.281 176.630 176.300 0.082 0.000 1.334 290 M CA 0.313 55.619 55.300 0.010 0.000 1.071 290 M CB 0.252 32.811 32.600 -0.068 0.000 1.763 290 M HN 0.580 nan 8.290 nan 0.000 0.452 291 Q N 3.303 123.155 119.800 0.087 0.000 2.297 291 Q HA 0.205 4.544 4.340 -0.000 0.000 0.269 291 Q C 0.447 176.496 176.000 0.082 0.000 1.051 291 Q CA -0.653 55.270 55.803 0.201 0.000 0.869 291 Q CB 1.242 30.089 28.738 0.182 0.000 1.346 291 Q HN 0.842 nan 8.270 nan 0.000 0.457 292 L N 1.364 122.605 121.223 0.031 0.000 2.043 292 L HA -0.215 4.124 4.340 -0.000 0.000 0.212 292 L C 1.336 178.167 176.870 -0.065 0.000 1.075 292 L CA 2.131 56.860 54.840 -0.184 0.000 0.752 292 L CB -0.383 41.352 42.059 -0.539 0.000 0.891 292 L HN 0.617 nan 8.230 nan 0.000 0.432 293 D N -0.536 119.858 120.400 -0.011 0.000 2.263 293 D HA -0.166 4.474 4.640 -0.000 0.000 0.208 293 D C 1.415 177.707 176.300 -0.014 0.000 0.971 293 D CA 1.239 55.238 54.000 -0.002 0.000 0.867 293 D CB -0.012 40.801 40.800 0.021 0.000 0.929 293 D HN 0.503 nan 8.370 nan 0.000 0.492 294 D N 0.942 121.328 120.400 -0.024 0.000 2.264 294 D HA -0.092 4.547 4.640 -0.000 0.000 0.208 294 D C 2.321 178.583 176.300 -0.063 0.000 0.966 294 D CA 0.209 54.187 54.000 -0.036 0.000 0.864 294 D CB -0.147 40.631 40.800 -0.036 0.000 0.933 294 D HN 0.471 nan 8.370 nan 0.000 0.499 295 I N -0.875 119.639 120.570 -0.095 0.000 2.493 295 I HA -0.175 3.995 4.170 -0.000 0.000 0.254 295 I C 1.094 177.189 176.117 -0.038 0.000 1.160 295 I CA 1.261 62.501 61.300 -0.100 0.000 1.445 295 I CB -0.179 37.731 38.000 -0.149 0.000 1.086 295 I HN -0.322 nan 8.210 nan 0.000 0.433 296 D N 2.262 122.648 120.400 -0.023 0.000 2.265 296 D HA -0.096 4.544 4.640 -0.000 0.000 0.208 296 D C 2.042 178.339 176.300 -0.005 0.000 0.977 296 D CA 1.548 55.543 54.000 -0.007 0.000 0.871 296 D CB 0.053 40.850 40.800 -0.005 0.000 0.925 296 D HN 0.622 nan 8.370 nan 0.000 0.485 297 A N -0.170 122.643 122.820 -0.012 0.000 2.308 297 A HA 0.211 4.531 4.320 -0.000 0.000 0.217 297 A C 0.831 178.410 177.584 -0.008 0.000 1.216 297 A CA -0.247 51.785 52.037 -0.009 0.000 0.864 297 A CB 0.059 19.052 19.000 -0.010 0.000 0.902 297 A HN 0.096 nan 8.150 nan 0.000 0.499 298 I N 0.875 121.439 120.570 -0.009 0.000 2.307 298 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 298 I C -1.696 174.428 176.117 0.012 0.000 1.021 298 I CA -1.972 59.326 61.300 -0.003 0.000 1.224 298 I CB 1.889 39.881 38.000 -0.013 0.000 1.376 298 I HN 0.017 nan 8.210 nan 0.000 0.470 299 P HA -0.043 nan 4.420 nan 0.000 0.219 299 P C -0.244 177.072 177.300 0.027 0.000 1.150 299 P CA 1.241 64.353 63.100 0.019 0.000 0.814 299 P CB 0.279 31.989 31.700 0.017 0.000 0.787 300 D N 0.159 120.579 120.400 0.034 0.000 2.469 300 D HA 0.350 4.990 4.640 -0.000 0.000 0.251 300 D C -0.264 176.070 176.300 0.057 0.000 1.173 300 D CA -0.223 53.801 54.000 0.040 0.000 0.882 300 D CB 1.680 42.501 40.800 0.035 0.000 1.129 300 D HN 0.058 nan 8.370 nan 0.000 0.549 301 I N 2.758 123.373 120.570 0.076 0.000 2.406 301 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 301 I C -0.123 176.063 176.117 0.115 0.000 0.999 301 I CA -0.690 60.684 61.300 0.123 0.000 1.124 301 I CB 2.020 40.126 38.000 0.176 0.000 1.289 301 I HN 0.115 nan 8.210 nan 0.000 0.441 302 I N 5.709 126.333 120.570 0.090 0.000 2.411 302 I HA 0.520 4.690 4.170 -0.000 0.000 0.284 302 I C 0.114 176.179 176.117 -0.086 0.000 1.012 302 I CA -0.479 60.834 61.300 0.021 0.000 1.119 302 I CB 1.744 39.747 38.000 0.005 0.000 1.261 302 I HN 0.607 nan 8.210 nan 0.000 0.448 303 A N 6.604 129.339 122.820 -0.142 0.000 2.309 303 A HA 0.786 5.106 4.320 -0.000 0.000 0.298 303 A C -0.493 176.994 177.584 -0.161 0.000 1.165 303 A CA -0.400 51.399 52.037 -0.397 0.000 0.821 303 A CB 0.938 19.815 19.000 -0.205 0.000 1.102 303 A HN 0.467 nan 8.150 nan 0.000 0.500 304 V N 1.326 121.141 119.914 -0.166 0.000 2.447 304 V HA 0.757 4.877 4.120 -0.000 0.000 0.292 304 V C 0.014 176.076 176.094 -0.054 0.000 1.021 304 V CA 0.166 62.424 62.300 -0.070 0.000 0.850 304 V CB 0.839 32.635 31.823 -0.044 0.000 1.005 304 V HN 1.525 nan 8.190 nan 0.000 0.426 305 A N 3.440 126.244 122.820 -0.027 0.000 2.547 305 A HA 0.953 5.273 4.320 -0.000 0.000 0.298 305 A C -0.321 177.260 177.584 -0.005 0.000 1.062 305 A CA 0.163 52.190 52.037 -0.017 0.000 0.748 305 A CB 1.706 20.696 19.000 -0.018 0.000 1.288 305 A HN 1.390 nan 8.150 nan 0.000 0.396 306 G N -0.390 108.402 108.800 -0.014 0.000 2.749 306 G HA2 0.988 4.948 3.960 -0.000 0.000 0.300 306 G HA3 0.988 4.948 3.960 -0.000 0.000 0.300 306 G C 0.152 175.037 174.900 -0.026 0.000 1.352 306 G CA -0.031 45.058 45.100 -0.018 0.000 0.789 306 G HN 2.667 nan 8.290 nan 0.000 0.509 307 G N -1.511 107.268 108.800 -0.035 0.000 2.788 307 G HA2 0.275 4.235 3.960 -0.000 0.000 0.686 307 G HA3 0.275 4.235 3.960 -0.000 0.000 0.686 307 G C 0.888 175.773 174.900 -0.025 0.000 1.147 307 G CA 0.597 45.672 45.100 -0.041 0.000 0.755 307 G HN 1.943 nan 8.290 nan 0.000 0.634 308 S N 0.319 116.002 115.700 -0.028 0.000 2.400 308 S HA -0.183 4.287 4.470 -0.000 0.000 0.232 308 S C 2.801 177.396 174.600 -0.007 0.000 1.025 308 S CA 2.727 60.918 58.200 -0.016 0.000 0.993 308 S CB -0.385 62.803 63.200 -0.019 0.000 0.808 308 S HN 2.263 nan 8.310 nan 0.000 0.478 309 S N 0.311 116.006 115.700 -0.009 0.000 2.469 309 S HA 0.056 4.526 4.470 -0.000 0.000 0.238 309 S C 1.483 176.087 174.600 0.006 0.000 0.998 309 S CA 0.652 58.852 58.200 -0.002 0.000 0.957 309 S CB -0.388 62.810 63.200 -0.004 0.000 0.764 309 S HN 0.615 nan 8.310 nan 0.000 0.514 310 K N 0.654 121.058 120.400 0.006 0.000 2.374 310 K HA 0.415 4.735 4.320 -0.000 0.000 0.196 310 K C 2.058 178.675 176.600 0.028 0.000 1.023 310 K CA 0.388 56.684 56.287 0.015 0.000 1.103 310 K CB 0.002 32.508 32.500 0.010 0.000 0.848 310 K HN 0.425 nan 8.250 nan 0.000 0.528 311 A N 2.087 124.922 122.820 0.024 0.000 1.873 311 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 311 A C 1.904 179.515 177.584 0.046 0.000 1.193 311 A CA 1.622 53.678 52.037 0.033 0.000 0.629 311 A CB -0.293 18.720 19.000 0.021 0.000 0.826 311 A HN 0.313 nan 8.150 nan 0.000 0.447 312 E N -0.548 119.675 120.200 0.039 0.000 2.106 312 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 312 E C 2.324 178.956 176.600 0.054 0.000 0.984 312 E CA 0.846 57.272 56.400 0.044 0.000 0.806 312 E CB -0.280 29.442 29.700 0.037 0.000 0.750 312 E HN 0.625 nan 8.360 nan 0.000 0.458 313 A N 1.036 123.887 122.820 0.051 0.000 1.902 313 A HA -0.172 4.147 4.320 -0.000 0.000 0.217 313 A C 2.151 179.769 177.584 0.058 0.000 1.181 313 A CA 1.095 53.163 52.037 0.051 0.000 0.623 313 A CB -0.511 18.509 19.000 0.035 0.000 0.818 313 A HN 0.133 nan 8.150 nan 0.000 0.443 314 I N -0.845 119.775 120.570 0.084 0.000 2.202 314 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 314 I C 2.542 178.801 176.117 0.236 0.000 1.091 314 I CA 1.651 63.052 61.300 0.168 0.000 1.368 314 I CB -0.299 37.818 38.000 0.194 0.000 1.058 314 I HN 0.506 nan 8.210 nan 0.000 0.410 315 E N 1.193 121.488 120.200 0.159 0.000 2.070 315 E HA -0.291 4.059 4.350 -0.000 0.000 0.197 315 E C 2.244 178.901 176.600 0.096 0.000 1.004 315 E CA 1.571 58.054 56.400 0.138 0.000 0.805 315 E CB -0.051 29.698 29.700 0.081 0.000 0.744 315 E HN 0.502 nan 8.360 nan 0.000 0.451 316 A N 0.145 122.999 122.820 0.056 0.000 1.898 316 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 316 A C 2.048 179.570 177.584 -0.102 0.000 1.181 316 A CA 1.472 53.514 52.037 0.009 0.000 0.620 316 A CB -0.947 18.078 19.000 0.041 0.000 0.819 316 A HN 0.582 nan 8.150 nan 0.000 0.442 317 Y N -0.338 119.787 120.300 -0.291 0.000 2.165 317 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 317 Y C 1.389 176.915 175.900 -0.623 0.000 1.155 317 Y CA 1.734 59.452 58.100 -0.637 0.000 1.164 317 Y CB -0.403 37.591 38.460 -0.775 0.000 0.978 317 Y HN 0.263 nan 8.280 nan 0.000 0.513 318 F N 0.488 120.326 119.950 -0.186 0.000 2.769 318 F HA 0.084 4.611 4.527 -0.000 0.000 0.304 318 F C 1.774 177.469 175.800 -0.176 0.000 1.158 318 F CA 0.182 58.062 58.000 -0.201 0.000 1.398 318 F CB -0.305 38.669 39.000 -0.045 0.000 1.094 318 F HN -0.072 nan 8.300 nan 0.000 0.553 319 K N 0.376 120.725 120.400 -0.084 0.000 2.362 319 K HA -0.028 4.292 4.320 -0.000 0.000 0.200 319 K C 0.683 177.236 176.600 -0.079 0.000 1.046 319 K CA 0.721 56.975 56.287 -0.054 0.000 0.952 319 K CB 0.082 32.550 32.500 -0.053 0.000 0.753 319 K HN 0.177 nan 8.250 nan 0.000 0.466 320 K N 1.039 121.341 120.400 -0.162 0.000 2.208 320 K HA 0.313 4.633 4.320 -0.000 0.000 0.247 320 K C -2.578 173.956 176.600 -0.111 0.000 0.953 320 K CA -2.246 53.955 56.287 -0.143 0.000 0.837 320 K CB 1.284 33.661 32.500 -0.206 0.000 1.131 320 K HN -0.145 nan 8.250 nan 0.000 0.431 321 P HA 0.139 nan 4.420 nan 0.000 0.267 321 P C -0.082 177.199 177.300 -0.031 0.000 1.209 321 P CA -0.036 63.052 63.100 -0.021 0.000 0.763 321 P CB 0.624 32.316 31.700 -0.013 0.000 0.816 322 R N 1.990 122.512 120.500 0.036 0.000 2.509 322 R HA 0.121 4.461 4.340 -0.000 0.000 0.297 322 R C 0.193 176.570 176.300 0.128 0.000 0.951 322 R CA -0.308 55.834 56.100 0.071 0.000 1.103 322 R CB -0.351 30.028 30.300 0.133 0.000 1.283 322 R HN 0.485 nan 8.270 nan 0.000 0.534 323 N N 1.782 120.540 118.700 0.096 0.000 2.725 323 N HA -0.138 4.602 4.740 -0.000 0.000 0.251 323 N C -0.843 174.731 175.510 0.107 0.000 1.031 323 N CA 1.313 54.408 53.050 0.075 0.000 0.720 323 N CB -1.036 37.481 38.487 0.050 0.000 0.930 323 N HN 0.141 nan 8.380 nan 0.000 0.543 324 T N -0.114 114.529 114.554 0.149 0.000 2.893 324 T HA 0.479 4.829 4.350 -0.000 0.000 0.291 324 T C 0.269 175.012 174.700 0.073 0.000 1.028 324 T CA -0.481 61.736 62.100 0.195 0.000 0.995 324 T CB 2.859 72.007 68.868 0.466 0.000 1.051 324 T HN -0.084 nan 8.240 nan 0.000 0.470 325 V N 3.461 123.405 119.914 0.050 0.000 2.465 325 V HA 0.452 4.572 4.120 -0.000 0.000 0.279 325 V C -0.303 175.776 176.094 -0.025 0.000 1.045 325 V CA -0.668 61.620 62.300 -0.021 0.000 0.938 325 V CB 1.245 33.057 31.823 -0.018 0.000 0.986 325 V HN 0.638 nan 8.190 nan 0.000 0.467 326 L N 6.865 128.025 121.223 -0.104 0.000 2.296 326 L HA 0.628 4.968 4.340 -0.000 0.000 0.286 326 L C -0.405 176.429 176.870 -0.060 0.000 1.023 326 L CA 0.157 54.950 54.840 -0.078 0.000 0.812 326 L CB 1.701 43.639 42.059 -0.202 0.000 1.223 326 L HN 0.417 nan 8.230 nan 0.000 0.421 327 V N 5.231 125.124 119.914 -0.035 0.000 2.370 327 V HA 0.681 4.801 4.120 -0.000 0.000 0.283 327 V C 0.260 176.341 176.094 -0.023 0.000 1.023 327 V CA -0.118 62.163 62.300 -0.032 0.000 0.857 327 V CB 1.096 32.902 31.823 -0.028 0.000 0.985 327 V HN 0.969 nan 8.190 nan 0.000 0.443 328 T N 2.793 117.333 114.554 -0.023 0.000 2.618 328 T HA 0.561 4.911 4.350 -0.000 0.000 0.286 328 T C -1.847 172.839 174.700 -0.023 0.000 1.027 328 T CA -0.423 61.667 62.100 -0.017 0.000 1.063 328 T CB 1.932 70.795 68.868 -0.007 0.000 1.440 328 T HN 0.841 nan 8.240 nan 0.000 0.505 329 D N -0.584 119.800 120.400 -0.026 0.000 2.585 329 D HA 0.417 5.057 4.640 -0.000 0.000 0.254 329 D C 0.689 176.972 176.300 -0.029 0.000 1.067 329 D CA -0.617 53.363 54.000 -0.033 0.000 1.090 329 D CB 0.485 41.252 40.800 -0.055 0.000 1.408 329 D HN 0.607 nan 8.370 nan 0.000 0.554 330 E N -0.329 119.853 120.200 -0.030 0.000 2.153 330 E HA -0.057 4.292 4.350 -0.000 0.000 0.194 330 E C 1.916 178.501 176.600 -0.026 0.000 0.988 330 E CA 1.097 57.483 56.400 -0.023 0.000 0.811 330 E CB -0.294 29.395 29.700 -0.019 0.000 0.746 330 E HN 0.650 nan 8.360 nan 0.000 0.466 331 G N 1.421 110.198 108.800 -0.039 0.000 2.459 331 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 331 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 331 G C 1.667 176.554 174.900 -0.023 0.000 1.183 331 G CA 1.089 46.166 45.100 -0.038 0.000 0.776 331 G HN 0.366 nan 8.290 nan 0.000 0.552 332 A N 0.936 123.744 122.820 -0.019 0.000 1.872 332 A HA 0.384 4.704 4.320 -0.000 0.000 0.214 332 A C 2.831 180.415 177.584 0.001 0.000 1.187 332 A CA 2.173 54.208 52.037 -0.004 0.000 0.614 332 A CB -0.830 18.172 19.000 0.004 0.000 0.826 332 A HN 0.808 nan 8.150 nan 0.000 0.442 333 A N -0.019 122.797 122.820 -0.006 0.000 1.877 333 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 333 A C 2.131 179.711 177.584 -0.006 0.000 1.186 333 A CA 1.845 53.877 52.037 -0.007 0.000 0.620 333 A CB -0.463 18.528 19.000 -0.016 0.000 0.822 333 A HN 0.517 nan 8.150 nan 0.000 0.443 334 K N -0.500 119.895 120.400 -0.008 0.000 2.057 334 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 334 K C 2.231 178.829 176.600 -0.003 0.000 1.050 334 K CA 1.538 57.822 56.287 -0.006 0.000 0.935 334 K CB -0.140 32.356 32.500 -0.008 0.000 0.715 334 K HN 0.496 nan 8.250 nan 0.000 0.439 335 K N 1.459 121.858 120.400 -0.002 0.000 2.057 335 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 335 K C 2.183 178.787 176.600 0.007 0.000 1.050 335 K CA 0.861 57.149 56.287 0.002 0.000 0.935 335 K CB -0.100 32.401 32.500 0.001 0.000 0.715 335 K HN 0.064 nan 8.250 nan 0.000 0.439 336 L N 1.088 122.317 121.223 0.010 0.000 2.042 336 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 336 L C 2.007 178.884 176.870 0.011 0.000 1.076 336 L CA 1.343 56.193 54.840 0.017 0.000 0.749 336 L CB -0.087 41.987 42.059 0.024 0.000 0.893 336 L HN 0.244 nan 8.230 nan 0.000 0.432 337 L N -0.955 120.271 121.223 0.004 0.000 2.395 337 L HA -0.026 4.314 4.340 -0.000 0.000 0.218 337 L C 1.812 178.683 176.870 0.001 0.000 1.130 337 L CA 0.033 54.874 54.840 0.001 0.000 0.826 337 L CB -0.386 41.671 42.059 -0.004 0.000 0.941 337 L HN 0.210 nan 8.230 nan 0.000 0.451 338 R N 0.000 120.501 120.500 0.002 0.000 2.786 338 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 338 R CA 0.000 56.101 56.100 0.002 0.000 0.921 338 R CB 0.000 30.301 30.300 0.002 0.000 0.687 338 R HN 0.000 nan 8.270 nan 0.000 0.535