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 3a60_1_A DATA FIRST_RESID 85 DATA SEQUENCE KIRPECFELL RVLGKGGYGK VFQVRKVTGA NTGKIFAMKV LKKAMXXXXX DATA SEQUENCE XXXXXXKAER NILEEVKHPF IVDLIYAFQT GGKLYLILEY LSGGELFMQL DATA SEQUENCE EREGIFMEDT ACFYLAEISM ALGHLHQKGI IYRDLKPENI MLNHQGHVKL DATA SEQUENCE TDFGLCKEXX XXXXXXXXXX XTIEYMAPEI LMRSGHNRAV DWWSLGALMY DATA SEQUENCE DMLTGAPPFT GENRKKTIDK ILKCKLNLPP YLTQEARDLL KKLLKRNAAS DATA SEQUENCE RLGAGPGDAG EVQAHPFFRH INWEELLARK VEPPFKP 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 85 K HA 0.000 nan 4.320 nan 0.000 0.191 85 K C 0.000 176.468 176.600 -0.221 0.000 0.988 85 K CA 0.000 56.213 56.287 -0.123 0.000 0.838 85 K CB 0.000 32.437 32.500 -0.106 0.000 1.064 86 I N 4.194 124.601 120.570 -0.272 0.000 3.163 86 I HA -0.160 4.013 4.170 0.005 0.000 0.332 86 I C 0.368 176.041 176.117 -0.740 0.000 1.205 86 I CA 1.305 62.325 61.300 -0.468 0.000 1.473 86 I CB -0.690 37.046 38.000 -0.440 0.000 1.300 86 I HN 0.378 nan 8.210 nan 0.000 0.532 87 R N 6.259 126.321 120.500 -0.731 0.000 2.817 87 R HA 0.336 4.679 4.340 0.005 0.000 0.268 87 R C -1.864 174.144 176.300 -0.488 0.000 1.027 87 R CA -1.494 54.161 56.100 -0.741 0.000 0.928 87 R CB 2.160 32.223 30.300 -0.395 0.000 1.228 87 R HN 0.141 nan 8.270 nan 0.000 0.469 88 P HA -0.217 nan 4.420 nan 0.000 0.214 88 P C 0.577 177.896 177.300 0.031 0.000 1.163 88 P CA 1.386 64.422 63.100 -0.106 0.000 0.889 88 P CB 0.165 31.720 31.700 -0.240 0.000 0.790 89 E N -0.685 119.469 120.200 -0.076 0.000 2.516 89 E HA -0.091 4.262 4.350 0.005 0.000 0.199 89 E C 0.924 177.429 176.600 -0.157 0.000 1.069 89 E CA 0.607 56.963 56.400 -0.074 0.000 0.876 89 E CB -1.570 28.082 29.700 -0.081 0.000 0.843 89 E HN 0.274 nan 8.360 nan 0.000 0.530 90 C N 0.522 119.640 119.300 -0.304 0.000 2.539 90 C HA 0.208 4.671 4.460 0.005 0.000 0.271 90 C C 0.240 174.745 174.990 -0.808 0.000 1.412 90 C CA -0.289 58.373 59.018 -0.594 0.000 1.729 90 C CB -1.732 25.487 27.740 -0.867 0.000 1.739 90 C HN 0.178 nan 8.230 nan 0.000 0.570 91 F N 1.250 121.182 119.950 -0.031 0.000 2.529 91 F HA 0.421 4.951 4.527 0.005 0.000 0.320 91 F C -0.043 175.758 175.800 0.001 0.000 1.118 91 F CA -1.149 56.866 58.000 0.025 0.000 0.915 91 F CB 0.985 40.032 39.000 0.078 0.000 1.161 91 F HN 0.107 nan 8.300 nan 0.000 0.445 92 E N 2.525 122.828 120.200 0.171 0.000 2.151 92 E HA 0.595 4.948 4.350 0.005 0.000 0.275 92 E C -1.423 175.230 176.600 0.088 0.000 0.936 92 E CA -0.963 55.487 56.400 0.082 0.000 0.777 92 E CB 1.370 31.096 29.700 0.044 0.000 1.108 92 E HN 0.335 nan 8.360 nan 0.000 0.401 93 L N 4.362 125.595 121.223 0.016 0.000 2.418 93 L HA 0.081 4.424 4.340 0.005 0.000 0.274 93 L C 0.585 177.481 176.870 0.043 0.000 1.135 93 L CA 0.540 55.372 54.840 -0.014 0.000 0.870 93 L CB 0.164 42.110 42.059 -0.188 0.000 1.154 93 L HN 0.868 nan 8.230 nan 0.000 0.462 94 L N 3.007 124.281 121.223 0.085 0.000 2.556 94 L HA 0.297 4.640 4.340 0.005 0.000 0.226 94 L C 0.824 177.749 176.870 0.091 0.000 1.089 94 L CA 0.125 55.007 54.840 0.070 0.000 0.864 94 L CB 0.179 42.262 42.059 0.040 0.000 1.067 94 L HN 0.637 nan 8.230 nan 0.000 0.477 95 R N -0.868 119.726 120.500 0.158 0.000 3.197 95 R HA 0.157 4.499 4.340 0.005 0.000 0.261 95 R C -1.986 174.477 176.300 0.271 0.000 1.015 95 R CA -0.424 55.779 56.100 0.172 0.000 0.949 95 R CB 1.611 31.982 30.300 0.118 0.000 1.256 95 R HN -0.258 nan 8.270 nan 0.000 0.514 96 V N 5.812 125.858 119.914 0.221 0.000 2.432 96 V HA 0.296 4.418 4.120 0.005 0.000 0.275 96 V C 0.788 176.907 176.094 0.041 0.000 1.043 96 V CA -0.062 62.313 62.300 0.126 0.000 0.925 96 V CB 1.254 33.115 31.823 0.064 0.000 0.985 96 V HN 0.778 nan 8.190 nan 0.000 0.466 97 L N 6.010 127.227 121.223 -0.010 0.000 2.168 97 L HA 0.504 4.847 4.340 0.005 0.000 0.203 97 L C 1.093 177.952 176.870 -0.019 0.000 1.078 97 L CA 0.991 55.847 54.840 0.027 0.000 0.780 97 L CB -0.075 42.028 42.059 0.073 0.000 0.939 97 L HN 0.812 nan 8.230 nan 0.000 0.451 98 G N -0.990 107.760 108.800 -0.084 0.000 2.691 98 G HA2 0.221 4.184 3.960 0.005 0.000 0.298 98 G HA3 0.221 4.184 3.960 0.005 0.000 0.298 98 G C -0.569 174.255 174.900 -0.126 0.000 1.471 98 G CA -0.559 44.493 45.100 -0.080 0.000 0.912 98 G HN -0.156 nan 8.290 nan 0.000 0.553 99 K N 0.511 120.848 120.400 -0.105 0.000 2.404 99 K HA 0.160 4.483 4.320 0.005 0.000 0.194 99 K C 1.402 177.946 176.600 -0.093 0.000 1.023 99 K CA 0.119 56.340 56.287 -0.111 0.000 1.094 99 K CB 0.991 33.441 32.500 -0.084 0.000 0.841 99 K HN 0.572 nan 8.250 nan 0.000 0.523 100 G N 1.231 109.982 108.800 -0.082 0.000 2.380 100 G HA2 0.349 4.312 3.960 0.005 0.000 0.242 100 G HA3 0.349 4.312 3.960 0.005 0.000 0.242 100 G C 0.481 175.333 174.900 -0.080 0.000 1.298 100 G CA 0.414 45.467 45.100 -0.078 0.000 0.878 100 G HN 0.328 nan 8.290 nan 0.000 0.542 101 G N 0.742 109.475 108.800 -0.113 0.000 2.828 101 G HA2 -0.111 3.851 3.960 0.005 0.000 0.463 101 G HA3 -0.111 3.851 3.960 0.005 0.000 0.463 101 G C -0.255 174.563 174.900 -0.137 0.000 1.394 101 G CA -0.467 44.559 45.100 -0.123 0.000 0.862 101 G HN 0.822 nan 8.290 nan 0.000 0.540 102 Y N 1.410 121.693 120.300 -0.029 0.000 2.497 102 Y HA 0.378 4.931 4.550 0.005 0.000 0.334 102 Y C 1.623 177.492 175.900 -0.052 0.000 1.199 102 Y CA 2.024 60.103 58.100 -0.035 0.000 1.425 102 Y CB 0.623 39.065 38.460 -0.030 0.000 1.291 102 Y HN 2.216 nan 8.280 nan 0.000 0.562 103 G N 2.348 111.213 108.800 0.109 0.000 2.752 103 G HA2 -0.268 3.695 3.960 0.005 0.000 0.234 103 G HA3 -0.268 3.695 3.960 0.005 0.000 0.234 103 G C -0.772 174.095 174.900 -0.053 0.000 1.367 103 G CA -0.154 44.954 45.100 0.014 0.000 0.879 103 G HN 0.746 nan 8.290 nan 0.000 0.563 104 K N -1.616 118.718 120.400 -0.111 0.000 2.350 104 K HA 0.750 5.073 4.320 0.005 0.000 0.241 104 K C -0.942 175.472 176.600 -0.309 0.000 0.994 104 K CA -0.859 55.276 56.287 -0.252 0.000 0.839 104 K CB 2.140 34.415 32.500 -0.375 0.000 1.244 104 K HN 0.664 nan 8.250 nan 0.000 0.443 105 V N 3.281 122.943 119.914 -0.420 0.000 2.482 105 V HA 0.438 4.561 4.120 0.005 0.000 0.295 105 V C -1.186 174.711 176.094 -0.328 0.000 1.026 105 V CA -0.774 61.373 62.300 -0.256 0.000 0.856 105 V CB 0.968 32.739 31.823 -0.088 0.000 1.001 105 V HN 0.587 nan 8.190 nan 0.000 0.424 106 F N 1.972 121.964 119.950 0.071 0.000 2.483 106 F HA 0.581 5.112 4.527 0.006 0.000 0.329 106 F C 0.418 176.290 175.800 0.121 0.000 1.064 106 F CA -0.596 57.459 58.000 0.091 0.000 0.986 106 F CB 1.547 40.602 39.000 0.091 0.000 1.218 106 F HN 0.436 nan 8.300 nan 0.000 0.484 107 Q N 2.121 122.122 119.800 0.335 0.000 2.243 107 Q HA 0.660 5.003 4.340 0.005 0.000 0.252 107 Q C -1.337 174.790 176.000 0.211 0.000 0.909 107 Q CA -0.668 55.272 55.803 0.229 0.000 0.922 107 Q CB 1.569 30.371 28.738 0.107 0.000 1.215 107 Q HN 0.663 nan 8.270 nan 0.000 0.427 108 V N 0.786 120.823 119.914 0.205 0.000 3.130 108 V HA 0.734 4.857 4.120 0.005 0.000 0.310 108 V C -1.207 175.037 176.094 0.250 0.000 1.158 108 V CA -1.242 61.201 62.300 0.237 0.000 1.029 108 V CB 1.942 33.934 31.823 0.281 0.000 1.057 108 V HN 0.929 nan 8.190 nan 0.000 0.436 109 R N 1.639 122.295 120.500 0.260 0.000 2.480 109 R HA 0.541 4.884 4.340 0.005 0.000 0.306 109 R C -0.709 175.756 176.300 0.275 0.000 0.958 109 R CA -0.665 55.556 56.100 0.201 0.000 0.861 109 R CB 1.875 32.227 30.300 0.087 0.000 1.171 109 R HN 0.955 nan 8.270 nan 0.000 0.445 110 K N 3.462 124.031 120.400 0.281 0.000 2.276 110 K HA 0.139 4.462 4.320 0.005 0.000 0.283 110 K C 0.717 177.291 176.600 -0.044 0.000 1.044 110 K CA -0.356 55.967 56.287 0.059 0.000 0.944 110 K CB 1.301 33.899 32.500 0.164 0.000 1.012 110 K HN 0.567 nan 8.250 nan 0.000 0.472 111 V N 0.008 119.831 119.914 -0.151 0.000 2.806 111 V HA -0.007 4.115 4.120 0.005 0.000 0.239 111 V C 1.481 177.503 176.094 -0.120 0.000 1.113 111 V CA 0.928 63.166 62.300 -0.103 0.000 1.137 111 V CB -0.414 31.356 31.823 -0.088 0.000 0.865 111 V HN 0.902 nan 8.190 nan 0.000 0.482 112 T N -0.359 114.083 114.554 -0.186 0.000 5.323 112 T HA 0.477 4.830 4.350 0.005 0.000 0.341 112 T C 1.357 175.972 174.700 -0.141 0.000 0.998 112 T CA 0.720 62.723 62.100 -0.161 0.000 1.043 112 T CB -0.872 67.875 68.868 -0.202 0.000 1.660 112 T HN 1.878 nan 8.240 nan 0.000 0.395 113 G N 0.337 109.048 108.800 -0.149 0.000 2.681 113 G HA2 0.071 4.034 3.960 0.005 0.000 0.320 113 G HA3 0.071 4.034 3.960 0.005 0.000 0.320 113 G C 0.922 175.804 174.900 -0.030 0.000 1.339 113 G CA 0.656 45.697 45.100 -0.097 0.000 0.916 113 G HN 1.452 nan 8.290 nan 0.000 0.559 114 A N -0.317 122.513 122.820 0.017 0.000 1.844 114 A HA 0.223 4.546 4.320 0.005 0.000 0.212 114 A C 1.463 179.084 177.584 0.062 0.000 1.221 114 A CA 1.333 53.394 52.037 0.040 0.000 0.607 114 A CB -0.388 18.647 19.000 0.059 0.000 0.878 114 A HN 0.861 nan 8.150 nan 0.000 0.451 115 N N 1.120 119.890 118.700 0.118 0.000 2.400 115 N HA 0.190 4.933 4.740 0.005 0.000 0.267 115 N C -1.226 174.359 175.510 0.125 0.000 1.208 115 N CA -0.020 53.117 53.050 0.145 0.000 0.951 115 N CB 0.230 38.867 38.487 0.250 0.000 1.227 115 N HN 0.297 nan 8.380 nan 0.000 0.488 116 T N 1.290 115.883 114.554 0.065 0.000 2.792 116 T HA 0.467 4.820 4.350 0.005 0.000 0.280 116 T C 1.002 175.717 174.700 0.026 0.000 0.990 116 T CA -0.191 61.928 62.100 0.033 0.000 0.960 116 T CB 1.656 70.526 68.868 0.003 0.000 0.939 116 T HN 0.618 nan 8.240 nan 0.000 0.439 117 G N 2.370 111.186 108.800 0.027 0.000 2.141 117 G HA2 -0.205 3.758 3.960 0.005 0.000 0.231 117 G HA3 -0.205 3.758 3.960 0.005 0.000 0.231 117 G C 0.155 175.052 174.900 -0.005 0.000 0.984 117 G CA -0.391 44.717 45.100 0.013 0.000 0.660 117 G HN 0.621 nan 8.290 nan 0.000 0.525 118 K N 0.864 121.264 120.400 0.000 0.000 2.322 118 K HA 0.420 4.743 4.320 0.005 0.000 0.283 118 K C 0.467 176.920 176.600 -0.245 0.000 1.042 118 K CA -0.563 55.644 56.287 -0.134 0.000 0.958 118 K CB 0.276 32.714 32.500 -0.103 0.000 0.984 118 K HN 0.119 nan 8.250 nan 0.000 0.473 119 I N 5.776 126.151 120.570 -0.326 0.000 2.395 119 I HA 0.284 4.457 4.170 0.005 0.000 0.289 119 I C 0.304 176.172 176.117 -0.416 0.000 1.023 119 I CA -0.220 60.922 61.300 -0.264 0.000 1.350 119 I CB -0.050 37.805 38.000 -0.241 0.000 1.409 119 I HN 0.496 nan 8.210 nan 0.000 0.507 120 F N 2.856 122.904 119.950 0.163 0.000 2.764 120 F HA 0.771 5.301 4.527 0.005 0.000 0.347 120 F C 0.104 176.042 175.800 0.230 0.000 1.151 120 F CA -0.987 57.148 58.000 0.226 0.000 1.021 120 F CB 1.632 40.756 39.000 0.208 0.000 1.438 120 F HN 0.402 nan 8.300 nan 0.000 0.516 121 A N 1.467 124.593 122.820 0.510 0.000 2.342 121 A HA 0.784 5.107 4.320 0.005 0.000 0.323 121 A C -1.275 176.435 177.584 0.210 0.000 1.125 121 A CA -0.536 51.711 52.037 0.351 0.000 0.785 121 A CB 1.396 20.587 19.000 0.317 0.000 1.221 121 A HN 0.772 nan 8.150 nan 0.000 0.463 122 M N 3.040 122.747 119.600 0.178 0.000 2.151 122 M HA 0.362 4.845 4.480 0.005 0.000 0.290 122 M C -1.059 175.309 176.300 0.114 0.000 0.965 122 M CA -0.449 54.910 55.300 0.098 0.000 0.930 122 M CB 1.294 33.946 32.600 0.086 0.000 1.560 122 M HN 0.581 nan 8.290 nan 0.000 0.438 123 K N 4.263 124.676 120.400 0.022 0.000 2.248 123 K HA 0.472 4.795 4.320 0.005 0.000 0.281 123 K C -1.592 174.942 176.600 -0.109 0.000 1.054 123 K CA -0.259 56.013 56.287 -0.025 0.000 0.903 123 K CB 1.129 33.612 32.500 -0.028 0.000 1.077 123 K HN 0.601 nan 8.250 nan 0.000 0.474 124 V N 6.514 126.362 119.914 -0.110 0.000 2.357 124 V HA 0.396 4.519 4.120 0.005 0.000 0.284 124 V C -0.120 175.856 176.094 -0.196 0.000 1.018 124 V CA -0.839 61.300 62.300 -0.268 0.000 0.841 124 V CB 1.282 33.054 31.823 -0.084 0.000 0.991 124 V HN 0.612 nan 8.190 nan 0.000 0.437 125 L N 4.747 125.820 121.223 -0.250 0.000 2.325 125 L HA 0.512 4.855 4.340 0.005 0.000 0.281 125 L C 0.215 177.012 176.870 -0.122 0.000 1.004 125 L CA -0.486 54.273 54.840 -0.134 0.000 0.823 125 L CB 1.831 43.824 42.059 -0.110 0.000 1.236 125 L HN 0.574 nan 8.230 nan 0.000 0.415 126 K N 3.765 124.129 120.400 -0.060 0.000 2.363 126 K HA 0.052 4.375 4.320 0.005 0.000 0.289 126 K C 0.975 177.554 176.600 -0.036 0.000 1.063 126 K CA -0.096 56.172 56.287 -0.033 0.000 0.967 126 K CB 0.655 33.155 32.500 -0.000 0.000 0.987 126 K HN 0.484 nan 8.250 nan 0.000 0.473 127 K N 2.703 123.082 120.400 -0.035 0.000 2.242 127 K HA -0.177 4.146 4.320 0.005 0.000 0.206 127 K C 0.133 176.712 176.600 -0.035 0.000 1.045 127 K CA 1.562 57.827 56.287 -0.036 0.000 0.930 127 K CB -0.028 32.464 32.500 -0.013 0.000 0.726 127 K HN 0.653 nan 8.250 nan 0.000 0.462 128 A N 1.426 124.235 122.820 -0.019 0.000 2.774 128 A HA 0.404 4.726 4.320 0.005 0.000 0.326 128 A C -0.344 177.234 177.584 -0.011 0.000 1.478 128 A CA -0.313 51.715 52.037 -0.014 0.000 1.099 128 A CB 0.164 19.165 19.000 0.000 0.000 1.148 128 A HN 0.103 nan 8.150 nan 0.000 0.519 142 A N 1.320 124.096 122.820 -0.073 0.000 2.337 142 A HA 0.504 4.827 4.320 0.005 0.000 0.331 142 A C 0.863 178.384 177.584 -0.105 0.000 1.137 142 A CA 0.263 52.256 52.037 -0.074 0.000 0.807 142 A CB 1.523 20.482 19.000 -0.068 0.000 1.250 142 A HN 0.183 nan 8.150 nan 0.000 0.468 143 E N 0.794 120.948 120.200 -0.077 0.000 2.187 143 E HA -0.247 4.106 4.350 0.005 0.000 0.199 143 E C 1.726 178.235 176.600 -0.152 0.000 1.004 143 E CA 2.395 58.743 56.400 -0.088 0.000 0.813 143 E CB 0.004 29.700 29.700 -0.007 0.000 0.736 143 E HN 0.639 nan 8.360 nan 0.000 0.468 144 R N -0.197 120.234 120.500 -0.115 0.000 2.112 144 R HA 0.056 4.399 4.340 0.005 0.000 0.216 144 R C 1.859 178.089 176.300 -0.117 0.000 1.080 144 R CA 1.155 57.190 56.100 -0.108 0.000 0.996 144 R CB -0.289 29.966 30.300 -0.074 0.000 0.902 144 R HN 0.297 nan 8.270 nan 0.000 0.449 145 N N 0.489 119.123 118.700 -0.109 0.000 2.069 145 N HA -0.155 4.588 4.740 0.005 0.000 0.191 145 N C 1.943 177.371 175.510 -0.137 0.000 1.031 145 N CA 1.587 54.577 53.050 -0.099 0.000 0.852 145 N CB -0.094 38.343 38.487 -0.083 0.000 1.018 145 N HN 0.176 nan 8.380 nan 0.000 0.423 146 I N 1.229 121.674 120.570 -0.209 0.000 2.113 146 I HA -0.260 3.913 4.170 0.005 0.000 0.238 146 I C 2.138 178.062 176.117 -0.322 0.000 1.070 146 I CA 1.099 62.218 61.300 -0.302 0.000 1.332 146 I CB -0.412 37.287 38.000 -0.502 0.000 1.044 146 I HN 0.111 nan 8.210 nan 0.000 0.402 147 L N 0.428 121.421 121.223 -0.383 0.000 2.081 147 L HA -0.256 4.087 4.340 0.005 0.000 0.212 147 L C 2.584 179.376 176.870 -0.131 0.000 1.080 147 L CA 1.470 56.149 54.840 -0.269 0.000 0.754 147 L CB -0.545 41.384 42.059 -0.217 0.000 0.893 147 L HN 0.329 nan 8.230 nan 0.000 0.433 148 E N 0.111 120.243 120.200 -0.113 0.000 2.051 148 E HA -0.224 4.129 4.350 0.005 0.000 0.192 148 E C 2.050 178.624 176.600 -0.043 0.000 0.991 148 E CA 1.331 57.693 56.400 -0.064 0.000 0.799 148 E CB 0.152 29.820 29.700 -0.054 0.000 0.748 148 E HN 0.495 nan 8.360 nan 0.000 0.449 149 E N -0.174 119.994 120.200 -0.053 0.000 2.076 149 E HA -0.033 4.320 4.350 0.005 0.000 0.190 149 E C 0.279 176.890 176.600 0.019 0.000 0.979 149 E CA 0.287 56.672 56.400 -0.023 0.000 0.807 149 E CB 0.282 29.957 29.700 -0.042 0.000 0.761 149 E HN 0.045 nan 8.360 nan 0.000 0.454 150 V N 2.376 122.295 119.914 0.009 0.000 2.485 150 V HA -0.013 4.110 4.120 0.005 0.000 0.287 150 V C 0.156 176.344 176.094 0.156 0.000 1.022 150 V CA 0.505 62.887 62.300 0.137 0.000 1.067 150 V CB 0.583 32.456 31.823 0.084 0.000 0.967 150 V HN 0.059 nan 8.190 nan 0.000 0.479 151 K N 4.284 124.808 120.400 0.206 0.000 2.679 151 K HA 0.391 4.714 4.320 0.005 0.000 0.188 151 K C -0.938 175.672 176.600 0.016 0.000 1.055 151 K CA -0.395 55.941 56.287 0.081 0.000 1.006 151 K CB 0.159 32.677 32.500 0.031 0.000 1.317 151 K HN 0.809 nan 8.250 nan 0.000 0.584 152 H N 1.822 120.858 119.070 -0.056 0.000 2.572 152 H HA 0.384 4.943 4.556 0.005 0.000 0.359 152 H C -1.918 173.338 175.328 -0.120 0.000 1.134 152 H CA -2.066 53.885 56.048 -0.163 0.000 1.187 152 H CB 1.963 31.670 29.762 -0.091 0.000 1.597 152 H HN 0.220 nan 8.280 nan 0.000 0.524 153 P HA -0.126 nan 4.420 nan 0.000 0.222 153 P C -0.009 177.185 177.300 -0.177 0.000 1.147 153 P CA 1.021 63.829 63.100 -0.488 0.000 0.790 153 P CB 0.277 31.486 31.700 -0.817 0.000 0.780 154 F N 0.042 120.135 119.950 0.238 0.000 2.730 154 F HA 0.404 4.935 4.527 0.006 0.000 0.295 154 F C 0.976 176.969 175.800 0.322 0.000 1.143 154 F CA -0.944 57.249 58.000 0.321 0.000 1.367 154 F CB -0.266 38.944 39.000 0.351 0.000 0.970 154 F HN -0.200 nan 8.300 nan 0.000 0.514 155 I N -0.262 120.568 120.570 0.433 0.000 2.607 155 I HA 0.162 4.335 4.170 0.005 0.000 0.290 155 I C -0.598 175.684 176.117 0.276 0.000 1.129 155 I CA -1.170 60.350 61.300 0.366 0.000 1.042 155 I CB 2.682 40.914 38.000 0.387 0.000 1.242 155 I HN -0.376 nan 8.210 nan 0.000 0.421 156 V N 6.428 126.503 119.914 0.267 0.000 2.539 156 V HA -0.050 4.073 4.120 0.005 0.000 0.300 156 V C -0.049 176.141 176.094 0.160 0.000 1.019 156 V CA 0.608 63.032 62.300 0.207 0.000 1.160 156 V CB 0.133 32.080 31.823 0.208 0.000 0.901 156 V HN 0.586 nan 8.190 nan 0.000 0.481 157 D N 5.469 125.946 120.400 0.129 0.000 2.341 157 D HA 0.265 4.908 4.640 0.005 0.000 0.245 157 D C -0.190 176.143 176.300 0.056 0.000 1.106 157 D CA -0.139 53.910 54.000 0.083 0.000 0.905 157 D CB 1.799 42.644 40.800 0.074 0.000 1.202 157 D HN 0.471 nan 8.370 nan 0.000 0.426 158 L N 2.443 123.667 121.223 0.003 0.000 2.296 158 L HA 0.195 4.538 4.340 0.005 0.000 0.286 158 L C 0.343 177.146 176.870 -0.112 0.000 1.023 158 L CA -0.267 54.547 54.840 -0.042 0.000 0.812 158 L CB 1.030 43.059 42.059 -0.051 0.000 1.223 158 L HN 0.259 nan 8.230 nan 0.000 0.421 159 I N 3.858 124.300 120.570 -0.214 0.000 3.039 159 I HA 0.193 4.366 4.170 0.005 0.000 0.270 159 I C -0.225 175.497 176.117 -0.658 0.000 1.150 159 I CA 0.479 61.483 61.300 -0.493 0.000 1.448 159 I CB -0.803 36.758 38.000 -0.733 0.000 1.197 159 I HN 0.444 nan 8.210 nan 0.000 0.450 160 Y N 0.265 120.532 120.300 -0.055 0.000 2.588 160 Y HA 0.754 5.307 4.550 0.005 0.000 0.343 160 Y C -0.329 175.588 175.900 0.027 0.000 1.065 160 Y CA -1.334 56.805 58.100 0.065 0.000 1.038 160 Y CB 1.778 40.364 38.460 0.210 0.000 1.297 160 Y HN 0.023 nan 8.280 nan 0.000 0.467 161 A N 2.169 125.156 122.820 0.278 0.000 2.488 161 A HA 0.874 5.197 4.320 0.005 0.000 0.295 161 A C -1.796 175.911 177.584 0.205 0.000 1.045 161 A CA -0.664 51.407 52.037 0.056 0.000 0.703 161 A CB 0.817 19.831 19.000 0.022 0.000 1.271 161 A HN 0.836 nan 8.150 nan 0.000 0.400 162 F N -0.138 119.898 119.950 0.143 0.000 2.713 162 F HA 0.747 5.277 4.527 0.005 0.000 0.311 162 F C -0.706 175.201 175.800 0.178 0.000 1.141 162 F CA -0.987 57.088 58.000 0.126 0.000 0.939 162 F CB 1.391 40.444 39.000 0.089 0.000 1.325 162 F HN 0.612 nan 8.300 nan 0.000 0.453 163 Q N 1.151 121.159 119.800 0.347 0.000 2.309 163 Q HA 0.703 5.046 4.340 0.005 0.000 0.264 163 Q C -0.982 175.201 176.000 0.306 0.000 1.008 163 Q CA -0.371 55.591 55.803 0.265 0.000 0.853 163 Q CB 2.560 31.384 28.738 0.143 0.000 1.314 163 Q HN 1.022 nan 8.270 nan 0.000 0.448 164 T N -2.329 112.410 114.554 0.308 0.000 2.511 164 T HA 0.514 4.867 4.350 0.005 0.000 0.209 164 T C 0.670 175.470 174.700 0.167 0.000 0.805 164 T CA -0.146 62.106 62.100 0.253 0.000 1.241 164 T CB 0.024 69.099 68.868 0.345 0.000 1.785 164 T HN 0.633 nan 8.240 nan 0.000 0.492 165 G N 0.204 109.097 108.800 0.155 0.000 2.924 165 G HA2 0.431 4.394 3.960 0.005 0.000 0.273 165 G HA3 0.431 4.394 3.960 0.005 0.000 0.273 165 G C 1.065 176.019 174.900 0.090 0.000 0.734 165 G CA -0.046 45.116 45.100 0.104 0.000 2.065 165 G HN 1.837 nan 8.290 nan 0.000 0.580 166 G N 0.385 109.231 108.800 0.076 0.000 2.225 166 G HA2 -0.238 3.725 3.960 0.005 0.000 0.264 166 G HA3 -0.238 3.725 3.960 0.005 0.000 0.264 166 G C 0.128 175.052 174.900 0.040 0.000 1.060 166 G CA 0.392 45.521 45.100 0.048 0.000 0.833 166 G HN 0.762 nan 8.290 nan 0.000 0.498 167 K N -1.197 119.243 120.400 0.065 0.000 2.527 167 K HA 0.667 4.990 4.320 0.005 0.000 0.260 167 K C -1.136 175.468 176.600 0.007 0.000 0.937 167 K CA -1.093 55.197 56.287 0.005 0.000 0.826 167 K CB 2.419 34.940 32.500 0.036 0.000 1.359 167 K HN 0.192 nan 8.250 nan 0.000 0.434 168 L N 1.927 123.059 121.223 -0.152 0.000 2.346 168 L HA 0.512 4.855 4.340 0.005 0.000 0.274 168 L C -1.795 174.852 176.870 -0.372 0.000 1.007 168 L CA -0.296 54.460 54.840 -0.139 0.000 0.818 168 L CB 1.033 43.021 42.059 -0.118 0.000 1.284 168 L HN 0.534 nan 8.230 nan 0.000 0.424 169 Y N 5.535 125.605 120.300 -0.384 0.000 2.363 169 Y HA 0.517 5.070 4.550 0.005 0.000 0.325 169 Y C -0.882 174.666 175.900 -0.587 0.000 0.984 169 Y CA -0.832 56.912 58.100 -0.593 0.000 1.248 169 Y CB 1.510 39.257 38.460 -1.188 0.000 1.116 169 Y HN 0.286 nan 8.280 nan 0.000 0.470 170 L N 5.523 126.615 121.223 -0.217 0.000 2.272 170 L HA 0.390 4.733 4.340 0.005 0.000 0.289 170 L C -0.364 176.434 176.870 -0.119 0.000 1.032 170 L CA -0.596 54.156 54.840 -0.147 0.000 0.810 170 L CB 1.155 43.161 42.059 -0.087 0.000 1.205 170 L HN 0.589 nan 8.230 nan 0.000 0.422 171 I N 5.661 126.161 120.570 -0.116 0.000 2.307 171 I HA 0.271 4.444 4.170 0.005 0.000 0.287 171 I C 0.103 176.150 176.117 -0.116 0.000 1.054 171 I CA -0.442 60.765 61.300 -0.154 0.000 1.218 171 I CB 1.224 39.101 38.000 -0.205 0.000 1.398 171 I HN 0.362 nan 8.210 nan 0.000 0.475 172 L N 5.492 126.716 121.223 0.001 0.000 2.375 172 L HA 0.366 4.709 4.340 0.005 0.000 0.268 172 L C 0.892 177.911 176.870 0.249 0.000 1.058 172 L CA -0.605 54.283 54.840 0.080 0.000 0.803 172 L CB 0.533 42.654 42.059 0.103 0.000 1.212 172 L HN 0.553 nan 8.230 nan 0.000 0.451 173 E N 0.764 121.130 120.200 0.276 0.000 2.437 173 E HA -0.069 4.284 4.350 0.005 0.000 0.263 173 E C -1.181 175.641 176.600 0.371 0.000 1.030 173 E CA -0.335 56.315 56.400 0.417 0.000 0.934 173 E CB 0.468 30.334 29.700 0.278 0.000 0.943 173 E HN 0.476 nan 8.360 nan 0.000 0.444 174 Y N 3.531 123.992 120.300 0.268 0.000 2.304 174 Y HA 0.331 4.884 4.550 0.005 0.000 0.327 174 Y C -0.847 175.146 175.900 0.155 0.000 1.209 174 Y CA -0.610 57.601 58.100 0.184 0.000 1.299 174 Y CB 0.749 39.287 38.460 0.130 0.000 1.249 174 Y HN 0.476 nan 8.280 nan 0.000 0.519 175 L N 5.902 126.641 121.223 -0.805 0.000 2.345 175 L HA 0.284 4.627 4.340 0.005 0.000 0.274 175 L C 0.594 177.030 176.870 -0.724 0.000 0.999 175 L CA -0.412 54.135 54.840 -0.488 0.000 0.849 175 L CB 1.547 43.488 42.059 -0.198 0.000 1.220 175 L HN 0.807 nan 8.230 nan 0.000 0.422 176 S N -0.267 115.190 115.700 -0.405 0.000 2.603 176 S HA 0.011 4.484 4.470 0.005 0.000 0.220 176 S C 1.439 175.956 174.600 -0.139 0.000 0.967 176 S CA 0.332 58.411 58.200 -0.201 0.000 0.920 176 S CB 0.171 63.299 63.200 -0.119 0.000 0.773 176 S HN 0.755 nan 8.310 nan 0.000 0.529 177 G N 0.406 109.148 108.800 -0.098 0.000 3.042 177 G HA2 0.494 4.457 3.960 0.005 0.000 0.212 177 G HA3 0.494 4.457 3.960 0.005 0.000 0.212 177 G C 0.966 175.852 174.900 -0.023 0.000 1.166 177 G CA 0.081 45.164 45.100 -0.028 0.000 0.767 177 G HN 0.984 nan 8.290 nan 0.000 0.546 178 G N 0.580 109.350 108.800 -0.050 0.000 2.550 178 G HA2 -0.260 3.703 3.960 0.005 0.000 0.277 178 G HA3 -0.260 3.703 3.960 0.005 0.000 0.277 178 G C -0.189 174.708 174.900 -0.006 0.000 1.190 178 G CA 0.132 45.215 45.100 -0.028 0.000 0.971 178 G HN 0.545 nan 8.290 nan 0.000 0.559 179 E N 0.191 120.394 120.200 0.006 0.000 2.195 179 E HA 0.514 4.867 4.350 0.005 0.000 0.271 179 E C 1.159 177.774 176.600 0.025 0.000 0.923 179 E CA -0.619 55.803 56.400 0.037 0.000 0.790 179 E CB 2.248 31.978 29.700 0.050 0.000 1.155 179 E HN 0.492 nan 8.360 nan 0.000 0.402 180 L N 2.260 123.507 121.223 0.040 0.000 1.989 180 L HA -0.159 4.184 4.340 0.005 0.000 0.211 180 L C 1.472 178.236 176.870 -0.176 0.000 1.071 180 L CA 1.922 56.683 54.840 -0.132 0.000 0.749 180 L CB -0.351 41.563 42.059 -0.242 0.000 0.890 180 L HN 0.571 nan 8.230 nan 0.000 0.431 181 F N -0.937 118.953 119.950 -0.100 0.000 2.722 181 F HA -0.109 4.420 4.527 0.004 0.000 0.298 181 F C 2.093 177.812 175.800 -0.135 0.000 1.175 181 F CA 0.401 58.321 58.000 -0.133 0.000 1.462 181 F CB -0.695 38.228 39.000 -0.128 0.000 1.111 181 F HN 0.156 nan 8.300 nan 0.000 0.592 182 M N -0.667 118.935 119.600 0.004 0.000 2.288 182 M HA -0.093 4.389 4.480 0.005 0.000 0.266 182 M C 1.930 178.166 176.300 -0.107 0.000 1.072 182 M CA 1.254 56.531 55.300 -0.038 0.000 1.132 182 M CB -0.829 31.752 32.600 -0.032 0.000 1.386 182 M HN 0.163 nan 8.290 nan 0.000 0.432 183 Q N -0.337 119.367 119.800 -0.159 0.000 2.472 183 Q HA -0.037 4.305 4.340 0.005 0.000 0.208 183 Q C 1.887 177.754 176.000 -0.221 0.000 0.958 183 Q CA 0.728 56.374 55.803 -0.261 0.000 0.932 183 Q CB -0.086 28.414 28.738 -0.397 0.000 1.007 183 Q HN 0.373 nan 8.270 nan 0.000 0.508 184 L N 0.504 121.563 121.223 -0.275 0.000 2.202 184 L HA 0.006 4.349 4.340 0.005 0.000 0.205 184 L C 2.044 178.761 176.870 -0.255 0.000 1.083 184 L CA 1.285 55.835 54.840 -0.484 0.000 0.790 184 L CB -0.011 41.704 42.059 -0.573 0.000 0.942 184 L HN -0.021 nan 8.230 nan 0.000 0.452 185 E N 0.013 120.123 120.200 -0.149 0.000 2.058 185 E HA -0.287 4.066 4.350 0.005 0.000 0.194 185 E C 2.170 178.713 176.600 -0.094 0.000 0.997 185 E CA 1.460 57.802 56.400 -0.096 0.000 0.801 185 E CB -0.216 29.446 29.700 -0.063 0.000 0.746 185 E HN 0.457 nan 8.360 nan 0.000 0.450 186 R N 1.043 121.479 120.500 -0.105 0.000 2.082 186 R HA -0.144 4.199 4.340 0.005 0.000 0.228 186 R C 1.888 178.146 176.300 -0.070 0.000 1.140 186 R CA 1.461 57.508 56.100 -0.088 0.000 0.920 186 R CB -0.159 30.072 30.300 -0.116 0.000 0.828 186 R HN 0.026 nan 8.270 nan 0.000 0.430 187 E N -0.303 119.853 120.200 -0.073 0.000 2.401 187 E HA -0.080 4.273 4.350 0.005 0.000 0.199 187 E C 1.436 178.027 176.600 -0.016 0.000 1.023 187 E CA 0.952 57.362 56.400 0.018 0.000 0.859 187 E CB -0.084 29.733 29.700 0.195 0.000 0.780 187 E HN 0.740 nan 8.360 nan 0.000 0.523 188 G N 1.920 110.667 108.800 -0.087 0.000 4.148 188 G HA2 -0.370 3.593 3.960 0.005 0.000 0.221 188 G HA3 -0.370 3.593 3.960 0.005 0.000 0.221 188 G C 0.588 175.402 174.900 -0.143 0.000 1.373 188 G CA 0.897 45.940 45.100 -0.095 0.000 0.940 188 G HN 0.458 nan 8.290 nan 0.000 0.610 189 I N -3.721 116.785 120.570 -0.108 0.000 3.095 189 I HA 0.826 4.999 4.170 0.005 0.000 0.310 189 I C -0.975 175.182 176.117 0.066 0.000 1.196 189 I CA -1.634 59.591 61.300 -0.125 0.000 0.985 189 I CB 1.756 39.717 38.000 -0.064 0.000 1.250 189 I HN 0.009 nan 8.210 nan 0.000 0.446 190 F N 2.343 122.309 119.950 0.027 0.000 2.470 190 F HA 0.626 5.157 4.527 0.006 0.000 0.329 190 F C 0.357 176.196 175.800 0.066 0.000 1.072 190 F CA -1.358 56.689 58.000 0.079 0.000 0.989 190 F CB 1.765 40.826 39.000 0.101 0.000 1.193 190 F HN 0.402 nan 8.300 nan 0.000 0.481 191 M N 1.584 121.338 119.600 0.257 0.000 2.241 191 M HA 0.129 4.612 4.480 0.005 0.000 0.335 191 M C 1.469 177.866 176.300 0.161 0.000 1.122 191 M CA 0.005 55.388 55.300 0.138 0.000 1.164 191 M CB 0.688 33.321 32.600 0.055 0.000 1.459 191 M HN 0.645 nan 8.290 nan 0.000 0.461 192 E N 1.143 121.436 120.200 0.155 0.000 2.147 192 E HA -0.275 4.078 4.350 0.005 0.000 0.199 192 E C 1.045 177.745 176.600 0.166 0.000 1.005 192 E CA 2.170 58.702 56.400 0.219 0.000 0.810 192 E CB -0.152 29.682 29.700 0.223 0.000 0.736 192 E HN 0.764 nan 8.360 nan 0.000 0.460 193 D N -0.857 119.570 120.400 0.046 0.000 2.289 193 D HA -0.062 4.581 4.640 0.005 0.000 0.207 193 D C 1.609 177.900 176.300 -0.015 0.000 0.966 193 D CA 0.738 54.722 54.000 -0.027 0.000 0.868 193 D CB -0.309 40.455 40.800 -0.060 0.000 0.943 193 D HN -0.088 nan 8.370 nan 0.000 0.514 194 T N -0.121 114.415 114.554 -0.030 0.000 2.812 194 T HA 0.026 4.379 4.350 0.005 0.000 0.264 194 T C 2.089 176.809 174.700 0.034 0.000 1.042 194 T CA 1.396 63.413 62.100 -0.139 0.000 1.140 194 T CB -0.335 68.373 68.868 -0.266 0.000 0.870 194 T HN 0.354 nan 8.240 nan 0.000 0.445 195 A N 0.410 123.344 122.820 0.191 0.000 1.897 195 A HA -0.085 4.238 4.320 0.005 0.000 0.215 195 A C 2.665 180.486 177.584 0.395 0.000 1.181 195 A CA 1.355 53.619 52.037 0.379 0.000 0.620 195 A CB -1.378 17.881 19.000 0.430 0.000 0.821 195 A HN 0.622 nan 8.150 nan 0.000 0.443 196 C N -1.139 118.377 119.300 0.361 0.000 2.413 196 C HA -0.149 4.314 4.460 0.005 0.000 0.276 196 C C 2.374 177.546 174.990 0.303 0.000 1.248 196 C CA 1.295 60.518 59.018 0.341 0.000 1.742 196 C CB -1.656 25.985 27.740 -0.166 0.000 2.017 196 C HN 0.629 nan 8.230 nan 0.000 0.481 197 F N 0.644 120.595 119.950 0.002 0.000 2.010 197 F HA -0.105 4.425 4.527 0.005 0.000 0.296 197 F C 2.073 177.802 175.800 -0.119 0.000 1.146 197 F CA 2.252 60.156 58.000 -0.161 0.000 1.181 197 F CB -1.289 37.464 39.000 -0.411 0.000 0.965 197 F HN 0.305 nan 8.300 nan 0.000 0.480 198 Y N 0.722 120.978 120.300 -0.074 0.000 2.139 198 Y HA -0.275 4.278 4.550 0.005 0.000 0.282 198 Y C 2.473 178.332 175.900 -0.068 0.000 1.179 198 Y CA 1.942 59.953 58.100 -0.149 0.000 1.161 198 Y CB -1.119 37.364 38.460 0.039 0.000 0.970 198 Y HN 0.150 nan 8.280 nan 0.000 0.511 199 L N -1.051 120.342 121.223 0.284 0.000 2.017 199 L HA -0.260 4.083 4.340 0.005 0.000 0.208 199 L C 2.705 179.744 176.870 0.281 0.000 1.073 199 L CA 1.154 56.208 54.840 0.356 0.000 0.745 199 L CB -0.926 41.463 42.059 0.550 0.000 0.894 199 L HN 0.243 nan 8.230 nan 0.000 0.432 200 A N -0.120 122.847 122.820 0.245 0.000 1.883 200 A HA -0.237 4.086 4.320 0.005 0.000 0.217 200 A C 2.170 179.764 177.584 0.017 0.000 1.186 200 A CA 1.789 53.867 52.037 0.068 0.000 0.624 200 A CB -0.517 18.481 19.000 -0.003 0.000 0.822 200 A HN 0.464 nan 8.150 nan 0.000 0.444 201 E N -0.380 119.644 120.200 -0.294 0.000 2.058 201 E HA -0.205 4.148 4.350 0.005 0.000 0.194 201 E C 1.953 178.387 176.600 -0.278 0.000 0.997 201 E CA 1.467 57.474 56.400 -0.655 0.000 0.801 201 E CB -0.374 28.628 29.700 -1.162 0.000 0.746 201 E HN 0.728 nan 8.360 nan 0.000 0.450 202 I N 1.458 121.970 120.570 -0.098 0.000 2.315 202 I HA -0.250 3.923 4.170 0.005 0.000 0.248 202 I C 2.842 179.007 176.117 0.080 0.000 1.117 202 I CA 1.082 62.397 61.300 0.025 0.000 1.404 202 I CB -0.339 37.699 38.000 0.064 0.000 1.071 202 I HN 0.106 nan 8.210 nan 0.000 0.419 203 S N 1.434 117.207 115.700 0.122 0.000 2.370 203 S HA -0.234 4.239 4.470 0.005 0.000 0.226 203 S C 2.093 176.769 174.600 0.128 0.000 1.033 203 S CA 1.231 59.542 58.200 0.185 0.000 1.011 203 S CB -0.436 62.793 63.200 0.049 0.000 0.852 203 S HN 0.361 nan 8.310 nan 0.000 0.457 204 M N 1.403 121.077 119.600 0.125 0.000 2.159 204 M HA 0.002 4.485 4.480 0.005 0.000 0.263 204 M C 2.775 179.140 176.300 0.109 0.000 1.063 204 M CA 1.525 56.938 55.300 0.188 0.000 1.110 204 M CB -0.896 31.986 32.600 0.470 0.000 1.374 204 M HN 0.594 nan 8.290 nan 0.000 0.411 205 A N 0.432 123.339 122.820 0.144 0.000 1.873 205 A HA -0.120 4.203 4.320 0.005 0.000 0.215 205 A C 2.041 179.567 177.584 -0.096 0.000 1.186 205 A CA 1.269 53.277 52.037 -0.049 0.000 0.616 205 A CB -0.667 18.444 19.000 0.185 0.000 0.823 205 A HN 0.334 nan 8.150 nan 0.000 0.442 206 L N 0.048 121.207 121.223 -0.107 0.000 2.046 206 L HA -0.057 4.286 4.340 0.005 0.000 0.208 206 L C 2.664 179.293 176.870 -0.402 0.000 1.077 206 L CA 1.862 56.488 54.840 -0.356 0.000 0.747 206 L CB -1.335 40.404 42.059 -0.534 0.000 0.896 206 L HN 0.396 nan 8.230 nan 0.000 0.432 207 G N -1.900 106.861 108.800 -0.065 0.000 2.446 207 G HA2 -0.345 3.618 3.960 0.005 0.000 0.217 207 G HA3 -0.345 3.618 3.960 0.005 0.000 0.217 207 G C 1.688 176.633 174.900 0.075 0.000 1.168 207 G CA 1.009 46.165 45.100 0.094 0.000 0.771 207 G HN 0.562 nan 8.290 nan 0.000 0.551 208 H N 0.354 119.369 119.070 -0.093 0.000 2.357 208 H HA 0.071 4.630 4.556 0.005 0.000 0.301 208 H C 2.618 177.930 175.328 -0.028 0.000 1.082 208 H CA 1.079 57.081 56.048 -0.076 0.000 1.342 208 H CB -0.067 29.553 29.762 -0.237 0.000 1.389 208 H HN 0.294 nan 8.280 nan 0.000 0.511 209 L N -0.159 120.945 121.223 -0.199 0.000 2.083 209 L HA -0.202 4.141 4.340 0.005 0.000 0.209 209 L C 2.557 179.414 176.870 -0.022 0.000 1.083 209 L CA 1.289 56.030 54.840 -0.165 0.000 0.752 209 L CB -0.512 41.524 42.059 -0.038 0.000 0.899 209 L HN 0.445 nan 8.230 nan 0.000 0.433 210 H N -1.346 117.696 119.070 -0.047 0.000 2.357 210 H HA -0.175 4.384 4.556 0.004 0.000 0.301 210 H C 2.202 177.525 175.328 -0.008 0.000 1.082 210 H CA 0.816 56.861 56.048 -0.006 0.000 1.342 210 H CB 0.203 30.006 29.762 0.068 0.000 1.389 210 H HN 0.282 nan 8.280 nan 0.000 0.511 211 Q N 1.827 121.697 119.800 0.117 0.000 2.364 211 Q HA -0.138 4.205 4.340 0.005 0.000 0.209 211 Q C 0.976 176.979 176.000 0.006 0.000 0.977 211 Q CA 1.243 57.084 55.803 0.064 0.000 0.885 211 Q CB 0.093 28.877 28.738 0.076 0.000 0.941 211 Q HN 0.450 nan 8.270 nan 0.000 0.464 212 K N -1.050 119.319 120.400 -0.053 0.000 2.387 212 K HA 0.128 4.450 4.320 0.005 0.000 0.198 212 K C 0.613 177.192 176.600 -0.035 0.000 1.022 212 K CA 0.451 56.693 56.287 -0.076 0.000 1.128 212 K CB 0.443 32.836 32.500 -0.178 0.000 0.853 212 K HN 0.349 nan 8.250 nan 0.000 0.523 213 G N 1.891 110.691 108.800 0.000 0.000 2.147 213 G HA2 -0.212 3.751 3.960 0.005 0.000 0.244 213 G HA3 -0.212 3.751 3.960 0.005 0.000 0.244 213 G C 0.004 174.910 174.900 0.010 0.000 1.005 213 G CA -0.165 44.937 45.100 0.003 0.000 0.713 213 G HN 0.171 nan 8.290 nan 0.000 0.515 214 I N 1.447 122.036 120.570 0.031 0.000 2.377 214 I HA 0.558 4.731 4.170 0.005 0.000 0.293 214 I C 0.740 176.932 176.117 0.126 0.000 0.987 214 I CA -1.338 59.987 61.300 0.042 0.000 1.185 214 I CB 1.297 39.303 38.000 0.011 0.000 1.341 214 I HN 0.316 nan 8.210 nan 0.000 0.455 215 I N 2.343 122.970 120.570 0.095 0.000 2.465 215 I HA 0.375 4.548 4.170 0.005 0.000 0.291 215 I C 0.155 176.327 176.117 0.091 0.000 1.014 215 I CA -0.740 60.642 61.300 0.137 0.000 1.093 215 I CB 1.887 39.923 38.000 0.061 0.000 1.267 215 I HN 0.364 nan 8.210 nan 0.000 0.431 216 Y N 4.485 124.796 120.300 0.018 0.000 2.181 216 Y HA -0.132 4.421 4.550 0.005 0.000 0.288 216 Y C 1.854 177.728 175.900 -0.043 0.000 1.146 216 Y CA 1.919 59.990 58.100 -0.047 0.000 1.164 216 Y CB 0.092 38.473 38.460 -0.131 0.000 0.982 216 Y HN 0.755 nan 8.280 nan 0.000 0.515 217 R N -1.016 119.575 120.500 0.153 0.000 3.872 217 R HA -0.249 4.094 4.340 0.005 0.000 0.377 217 R C 0.690 177.033 176.300 0.073 0.000 0.628 217 R CA 1.781 57.925 56.100 0.073 0.000 1.612 217 R CB -1.809 28.521 30.300 0.050 0.000 2.008 217 R HN 0.394 nan 8.270 nan 0.000 0.414 218 D N -0.287 120.200 120.400 0.144 0.000 3.094 218 D HA 0.148 4.791 4.640 0.005 0.000 0.267 218 D C 0.614 176.887 176.300 -0.045 0.000 1.542 218 D CA 0.319 54.357 54.000 0.064 0.000 1.157 218 D CB 0.037 40.890 40.800 0.088 0.000 1.098 218 D HN 0.011 nan 8.370 nan 0.000 0.340 219 L N 1.640 122.740 121.223 -0.204 0.000 3.721 219 L HA -0.216 4.127 4.340 0.005 0.000 0.625 219 L C -0.229 176.483 176.870 -0.264 0.000 1.186 219 L CA 0.643 55.197 54.840 -0.478 0.000 0.961 219 L CB -1.035 40.746 42.059 -0.465 0.000 1.418 219 L HN 0.027 nan 8.230 nan 0.000 0.838 220 K N 3.836 124.095 120.400 -0.234 0.000 2.362 220 K HA 0.498 4.821 4.320 0.005 0.000 0.245 220 K C -1.689 174.707 176.600 -0.340 0.000 1.040 220 K CA -0.668 55.482 56.287 -0.229 0.000 0.961 220 K CB 0.164 32.556 32.500 -0.181 0.000 1.252 220 K HN 0.263 nan 8.250 nan 0.000 0.503 221 P HA 0.062 nan 4.420 nan 0.000 0.253 221 P C -0.527 176.497 177.300 -0.460 0.000 1.459 221 P CA 0.566 63.075 63.100 -0.986 0.000 0.908 221 P CB 0.477 30.939 31.700 -2.063 0.000 1.470 222 E N -0.428 119.623 120.200 -0.248 0.000 2.508 222 E HA 0.091 4.444 4.350 0.005 0.000 0.217 222 E C 0.864 177.423 176.600 -0.069 0.000 0.896 222 E CA 0.257 56.588 56.400 -0.114 0.000 1.118 222 E CB -0.235 29.399 29.700 -0.110 0.000 1.133 222 E HN 0.345 nan 8.360 nan 0.000 0.526 223 N N 0.874 119.510 118.700 -0.106 0.000 2.463 223 N HA 0.007 4.750 4.740 0.005 0.000 0.181 223 N C 0.425 175.908 175.510 -0.044 0.000 1.078 223 N CA 0.111 53.114 53.050 -0.079 0.000 0.902 223 N CB 0.372 38.756 38.487 -0.171 0.000 0.970 223 N HN 0.007 nan 8.380 nan 0.000 0.451 224 I N 1.746 122.301 120.570 -0.025 0.000 2.260 224 I HA 0.131 4.304 4.170 0.005 0.000 0.297 224 I C -0.441 175.733 176.117 0.095 0.000 1.143 224 I CA -0.190 61.145 61.300 0.058 0.000 1.271 224 I CB -0.325 37.762 38.000 0.146 0.000 1.461 224 I HN -0.033 nan 8.210 nan 0.000 0.530 225 M N 6.457 126.108 119.600 0.086 0.000 2.705 225 M HA 0.544 5.027 4.480 0.005 0.000 0.272 225 M C -0.635 175.727 176.300 0.104 0.000 1.172 225 M CA -0.729 54.616 55.300 0.076 0.000 0.901 225 M CB 1.319 33.954 32.600 0.057 0.000 1.516 225 M HN 0.254 nan 8.290 nan 0.000 0.530 226 L N 1.405 122.679 121.223 0.085 0.000 2.422 226 L HA 0.400 4.743 4.340 0.005 0.000 0.264 226 L C -0.485 176.445 176.870 0.101 0.000 0.984 226 L CA -1.079 53.839 54.840 0.130 0.000 0.819 226 L CB 2.141 44.274 42.059 0.123 0.000 1.330 226 L HN 0.722 nan 8.230 nan 0.000 0.410 227 N N -0.291 118.510 118.700 0.169 0.000 2.478 227 N HA 0.109 4.852 4.740 0.005 0.000 0.275 227 N C 0.761 176.383 175.510 0.186 0.000 1.221 227 N CA -0.343 52.800 53.050 0.156 0.000 0.979 227 N CB 0.418 39.031 38.487 0.210 0.000 1.202 227 N HN 0.619 nan 8.380 nan 0.000 0.564 228 H N -0.498 118.642 119.070 0.117 0.000 2.368 228 H HA -0.218 4.341 4.556 0.005 0.000 0.292 228 H C 1.464 176.876 175.328 0.141 0.000 1.117 228 H CA 2.624 58.745 56.048 0.121 0.000 1.231 228 H CB 0.329 30.162 29.762 0.117 0.000 1.359 228 H HN 0.646 nan 8.280 nan 0.000 0.490 229 Q N -1.474 118.528 119.800 0.337 0.000 2.119 229 Q HA -0.004 4.339 4.340 0.005 0.000 0.201 229 Q C 1.327 177.498 176.000 0.286 0.000 0.972 229 Q CA 0.906 56.907 55.803 0.330 0.000 0.847 229 Q CB 0.532 29.524 28.738 0.422 0.000 0.903 229 Q HN 0.678 nan 8.270 nan 0.000 0.433 230 G N 0.460 109.422 108.800 0.270 0.000 2.181 230 G HA2 -0.138 3.825 3.960 0.005 0.000 0.152 230 G HA3 -0.138 3.825 3.960 0.005 0.000 0.152 230 G C -0.461 174.500 174.900 0.102 0.000 1.026 230 G CA -0.597 44.605 45.100 0.170 0.000 0.699 230 G HN 0.292 nan 8.290 nan 0.000 0.497 231 H N -0.814 118.435 119.070 0.297 0.000 2.616 231 H HA 0.512 5.071 4.556 0.005 0.000 0.353 231 H C 0.371 175.857 175.328 0.264 0.000 1.170 231 H CA -0.743 55.485 56.048 0.301 0.000 1.212 231 H CB 2.183 32.155 29.762 0.349 0.000 1.653 231 H HN 0.047 nan 8.280 nan 0.000 0.537 232 V N 3.037 123.097 119.914 0.244 0.000 2.599 232 V HA -0.058 4.065 4.120 0.005 0.000 0.300 232 V C 0.423 176.690 176.094 0.289 0.000 1.034 232 V CA 0.598 63.011 62.300 0.189 0.000 1.115 232 V CB 0.070 31.889 31.823 -0.006 0.000 0.934 232 V HN 0.472 nan 8.190 nan 0.000 0.485 233 K N 4.840 125.384 120.400 0.240 0.000 2.604 233 K HA 0.393 4.715 4.320 0.005 0.000 0.247 233 K C -1.198 175.525 176.600 0.205 0.000 0.956 233 K CA -0.885 55.553 56.287 0.251 0.000 0.896 233 K CB 1.743 34.368 32.500 0.208 0.000 1.131 233 K HN 0.358 nan 8.250 nan 0.000 0.440 234 L N 2.872 124.240 121.223 0.241 0.000 2.369 234 L HA 0.155 4.498 4.340 0.005 0.000 0.279 234 L C 1.252 178.272 176.870 0.250 0.000 1.108 234 L CA 0.864 55.823 54.840 0.199 0.000 0.852 234 L CB 0.699 42.914 42.059 0.260 0.000 1.169 234 L HN 0.642 nan 8.230 nan 0.000 0.452 235 T N 0.357 115.005 114.554 0.157 0.000 3.234 235 T HA 0.081 4.434 4.350 0.005 0.000 0.235 235 T C 0.060 174.872 174.700 0.187 0.000 0.971 235 T CA -0.112 62.105 62.100 0.195 0.000 1.292 235 T CB 0.001 68.945 68.868 0.128 0.000 0.994 235 T HN 0.438 nan 8.240 nan 0.000 0.412 236 D N 0.571 121.011 120.400 0.067 0.000 2.343 236 D HA 0.399 5.042 4.640 0.005 0.000 0.255 236 D C -0.648 175.573 176.300 -0.131 0.000 1.187 236 D CA -0.088 53.948 54.000 0.059 0.000 0.875 236 D CB 0.220 41.047 40.800 0.045 0.000 1.136 236 D HN 0.085 nan 8.370 nan 0.000 0.469 237 F N 0.966 120.917 119.950 0.003 0.000 3.114 237 F HA 0.684 5.214 4.527 0.006 0.000 0.195 237 F C 1.923 177.706 175.800 -0.029 0.000 1.540 237 F CA 0.135 58.071 58.000 -0.107 0.000 0.910 237 F CB 0.380 39.289 39.000 -0.153 0.000 1.972 237 F HN 0.456 nan 8.300 nan 0.000 0.385 238 G N -0.614 108.315 108.800 0.214 0.000 4.203 238 G HA2 0.124 4.087 3.960 0.005 0.000 0.197 238 G HA3 0.124 4.087 3.960 0.005 0.000 0.197 238 G C -0.957 173.981 174.900 0.063 0.000 1.112 238 G CA 0.330 45.514 45.100 0.140 0.000 0.856 238 G HN 0.550 nan 8.290 nan 0.000 0.317 239 L N 1.398 122.653 121.223 0.054 0.000 2.326 239 L HA 0.411 4.754 4.340 0.005 0.000 0.278 239 L C 0.020 176.900 176.870 0.017 0.000 1.297 239 L CA -0.770 54.074 54.840 0.007 0.000 0.630 239 L CB -0.577 41.469 42.059 -0.022 0.000 0.911 239 L HN 0.373 nan 8.230 nan 0.000 0.529 240 C N 1.384 120.703 119.300 0.031 0.000 2.679 240 C HA 0.193 4.656 4.460 0.005 0.000 0.417 240 C C 1.099 176.096 174.990 0.012 0.000 1.302 240 C CA -0.434 58.596 59.018 0.020 0.000 1.973 240 C CB 0.014 27.762 27.740 0.013 0.000 2.715 240 C HN 0.437 nan 8.230 nan 0.000 0.628 241 K N 2.417 122.832 120.400 0.026 0.000 2.550 241 K HA -0.009 4.314 4.320 0.005 0.000 0.280 241 K C 0.450 177.058 176.600 0.013 0.000 0.987 241 K CA 1.087 57.392 56.287 0.030 0.000 1.048 241 K CB 0.088 32.632 32.500 0.073 0.000 0.879 241 K HN 0.936 nan 8.250 nan 0.000 0.491 257 I N 1.387 121.998 120.570 0.069 0.000 3.419 257 I HA 0.322 4.495 4.170 0.005 0.000 0.286 257 I C 1.481 177.613 176.117 0.024 0.000 1.268 257 I CA 1.371 62.700 61.300 0.048 0.000 1.414 257 I CB -1.208 36.805 38.000 0.020 0.000 1.074 257 I HN 0.223 nan 8.210 nan 0.000 0.457 258 E N 1.269 121.468 120.200 -0.002 0.000 2.273 258 E HA -0.186 4.167 4.350 0.005 0.000 0.198 258 E C 0.990 177.373 176.600 -0.362 0.000 1.002 258 E CA 1.705 57.986 56.400 -0.198 0.000 0.828 258 E CB -0.411 29.101 29.700 -0.315 0.000 0.747 258 E HN 0.751 nan 8.360 nan 0.000 0.491 259 Y N -1.379 118.920 120.300 -0.002 0.000 2.481 259 Y HA 0.278 4.831 4.550 0.004 0.000 0.247 259 Y C 0.507 176.405 175.900 -0.003 0.000 1.151 259 Y CA -0.444 57.654 58.100 -0.002 0.000 1.238 259 Y CB 0.298 38.757 38.460 -0.003 0.000 1.179 259 Y HN -0.092 nan 8.280 nan 0.000 0.524 260 M N 0.635 120.299 119.600 0.107 0.000 2.255 260 M HA 0.438 4.921 4.480 0.005 0.000 0.336 260 M C 0.457 176.778 176.300 0.033 0.000 1.135 260 M CA -0.558 54.781 55.300 0.065 0.000 1.145 260 M CB 0.772 33.401 32.600 0.048 0.000 1.473 260 M HN 0.130 nan 8.290 nan 0.000 0.462 261 A N 3.519 126.355 122.820 0.027 0.000 2.407 261 A HA 0.338 4.661 4.320 0.005 0.000 0.248 261 A C -1.390 176.198 177.584 0.007 0.000 1.082 261 A CA -1.305 50.740 52.037 0.013 0.000 0.785 261 A CB -0.387 18.619 19.000 0.011 0.000 1.020 261 A HN 0.685 nan 8.150 nan 0.000 0.489 262 P HA -0.191 nan 4.420 nan 0.000 0.218 262 P C 0.644 177.945 177.300 0.001 0.000 1.148 262 P CA 1.498 64.597 63.100 -0.001 0.000 0.822 262 P CB 0.215 31.912 31.700 -0.004 0.000 0.784 263 E N 0.566 120.765 120.200 -0.002 0.000 2.023 263 E HA -0.159 4.194 4.350 0.005 0.000 0.196 263 E C 2.238 178.844 176.600 0.010 0.000 1.003 263 E CA 1.260 57.658 56.400 -0.003 0.000 0.809 263 E CB -1.099 28.596 29.700 -0.009 0.000 0.755 263 E HN 0.284 nan 8.360 nan 0.000 0.449 264 I N 0.307 120.884 120.570 0.012 0.000 2.335 264 I HA -0.217 3.956 4.170 0.005 0.000 0.251 264 I C 1.818 177.945 176.117 0.017 0.000 1.129 264 I CA 0.474 61.785 61.300 0.018 0.000 1.402 264 I CB -0.162 37.848 38.000 0.017 0.000 1.069 264 I HN 0.123 nan 8.210 nan 0.000 0.424 265 L N 0.427 121.658 121.223 0.013 0.000 2.376 265 L HA -0.047 4.296 4.340 0.005 0.000 0.219 265 L C 1.855 178.732 176.870 0.013 0.000 1.133 265 L CA 1.619 56.465 54.840 0.011 0.000 0.816 265 L CB -0.447 41.617 42.059 0.007 0.000 0.933 265 L HN 0.404 nan 8.230 nan 0.000 0.449 266 M N -3.421 116.188 119.600 0.015 0.000 2.410 266 M HA 0.375 4.858 4.480 0.005 0.000 0.376 266 M C 0.206 176.521 176.300 0.025 0.000 1.051 266 M CA -0.206 55.105 55.300 0.017 0.000 0.949 266 M CB 0.639 33.248 32.600 0.015 0.000 1.577 266 M HN -0.096 nan 8.290 nan 0.000 0.560 267 R N 0.493 121.014 120.500 0.035 0.000 3.770 267 R HA -0.114 4.229 4.340 0.005 0.000 0.305 267 R C 0.016 176.355 176.300 0.066 0.000 1.184 267 R CA 0.704 56.846 56.100 0.070 0.000 0.823 267 R CB -2.855 27.486 30.300 0.068 0.000 1.285 267 R HN 0.626 nan 8.270 nan 0.000 0.499 268 S N -0.202 115.510 115.700 0.020 0.000 2.784 268 S HA 0.209 4.682 4.470 0.005 0.000 0.322 268 S C 1.635 176.174 174.600 -0.102 0.000 1.234 268 S CA 1.551 59.731 58.200 -0.033 0.000 1.064 268 S CB 0.421 63.598 63.200 -0.038 0.000 0.787 268 S HN 0.910 nan 8.310 nan 0.000 0.506 269 G N 4.513 113.194 108.800 -0.198 0.000 2.213 269 G HA2 -0.189 3.774 3.960 0.005 0.000 0.226 269 G HA3 -0.189 3.774 3.960 0.005 0.000 0.226 269 G C 0.036 174.494 174.900 -0.736 0.000 0.992 269 G CA 0.318 45.154 45.100 -0.440 0.000 0.632 269 G HN 0.879 nan 8.290 nan 0.000 0.511 270 H N 0.633 119.683 119.070 -0.033 0.000 2.924 270 H HA 0.385 4.945 4.556 0.006 0.000 0.229 270 H C 0.400 175.708 175.328 -0.033 0.000 1.345 270 H CA -0.130 55.901 56.048 -0.029 0.000 1.044 270 H CB 0.131 29.877 29.762 -0.025 0.000 2.221 270 H HN 0.528 nan 8.280 nan 0.000 0.574 271 N N -0.806 117.898 118.700 0.008 0.000 2.761 271 N HA 0.242 4.985 4.740 0.005 0.000 0.283 271 N C 0.770 176.235 175.510 -0.075 0.000 1.377 271 N CA -1.003 52.038 53.050 -0.016 0.000 0.791 271 N CB 1.250 39.738 38.487 0.001 0.000 1.540 271 N HN -0.017 nan 8.380 nan 0.000 0.539 272 R N -0.578 119.836 120.500 -0.143 0.000 2.120 272 R HA 0.007 4.350 4.340 0.005 0.000 0.234 272 R C 1.772 178.015 176.300 -0.096 0.000 1.123 272 R CA 1.596 57.490 56.100 -0.343 0.000 0.975 272 R CB -0.623 29.402 30.300 -0.458 0.000 0.866 272 R HN 0.716 nan 8.270 nan 0.000 0.446 273 A N 0.840 123.725 122.820 0.108 0.000 2.076 273 A HA -0.130 4.193 4.320 0.005 0.000 0.220 273 A C 2.271 179.963 177.584 0.179 0.000 1.160 273 A CA 1.299 53.496 52.037 0.266 0.000 0.653 273 A CB -0.446 18.669 19.000 0.192 0.000 0.801 273 A HN 0.121 nan 8.150 nan 0.000 0.455 274 V N 0.578 120.519 119.914 0.043 0.000 2.332 274 V HA -0.261 3.862 4.120 0.005 0.000 0.248 274 V C 2.092 178.220 176.094 0.056 0.000 1.055 274 V CA 2.313 64.625 62.300 0.020 0.000 1.038 274 V CB -0.702 31.095 31.823 -0.043 0.000 0.651 274 V HN 0.530 nan 8.190 nan 0.000 0.450 275 D N -1.221 119.144 120.400 -0.058 0.000 2.178 275 D HA -0.157 4.486 4.640 0.005 0.000 0.202 275 D C 1.972 178.174 176.300 -0.165 0.000 0.974 275 D CA 1.102 55.002 54.000 -0.166 0.000 0.841 275 D CB -0.257 40.357 40.800 -0.309 0.000 0.953 275 D HN 0.639 nan 8.370 nan 0.000 0.478 276 W N 0.654 122.087 121.300 0.221 0.000 2.402 276 W HA -0.096 4.565 4.660 0.002 0.000 0.286 276 W C 2.374 179.001 176.519 0.180 0.000 1.221 276 W CA -0.270 57.183 57.345 0.180 0.000 1.257 276 W CB -0.313 29.247 29.460 0.166 0.000 1.120 276 W HN 0.076 nan 8.180 nan 0.000 0.551 277 W N 1.259 122.683 121.300 0.207 0.000 2.378 277 W HA -0.179 4.478 4.660 -0.005 0.000 0.313 277 W C 1.902 178.471 176.519 0.082 0.000 1.197 277 W CA 2.051 59.472 57.345 0.127 0.000 1.304 277 W CB -0.952 28.557 29.460 0.081 0.000 1.148 277 W HN -0.264 nan 8.180 nan 0.000 0.494 278 S N 1.753 117.679 115.700 0.377 0.000 2.365 278 S HA -0.268 4.205 4.470 0.005 0.000 0.225 278 S C 1.783 176.413 174.600 0.050 0.000 1.039 278 S CA 1.828 60.141 58.200 0.187 0.000 1.033 278 S CB -1.017 62.238 63.200 0.092 0.000 0.887 278 S HN 0.301 nan 8.310 nan 0.000 0.447 279 L N 2.048 123.324 121.223 0.089 0.000 1.971 279 L HA -0.088 4.255 4.340 0.005 0.000 0.215 279 L C 2.328 179.241 176.870 0.070 0.000 1.072 279 L CA 2.298 57.214 54.840 0.126 0.000 0.758 279 L CB -1.461 40.773 42.059 0.292 0.000 0.889 279 L HN 0.308 nan 8.230 nan 0.000 0.433 280 G N -1.022 107.787 108.800 0.014 0.000 2.631 280 G HA2 -0.394 3.569 3.960 0.005 0.000 0.219 280 G HA3 -0.394 3.569 3.960 0.005 0.000 0.219 280 G C 1.620 176.412 174.900 -0.181 0.000 1.214 280 G CA 1.711 46.731 45.100 -0.134 0.000 0.785 280 G HN 0.749 nan 8.290 nan 0.000 0.596 281 A N 0.286 122.924 122.820 -0.303 0.000 1.884 281 A HA -0.106 4.217 4.320 0.005 0.000 0.219 281 A C 2.449 180.011 177.584 -0.036 0.000 1.197 281 A CA 2.096 53.996 52.037 -0.228 0.000 0.637 281 A CB -0.705 18.195 19.000 -0.166 0.000 0.827 281 A HN 0.351 nan 8.150 nan 0.000 0.450 282 L N -0.936 120.289 121.223 0.003 0.000 1.971 282 L HA -0.250 4.093 4.340 0.005 0.000 0.215 282 L C 2.761 179.740 176.870 0.182 0.000 1.072 282 L CA 2.693 57.598 54.840 0.108 0.000 0.758 282 L CB -0.780 41.366 42.059 0.145 0.000 0.889 282 L HN 0.657 nan 8.230 nan 0.000 0.433 283 M N -2.234 117.438 119.600 0.120 0.000 2.073 283 M HA -0.346 4.137 4.480 0.005 0.000 0.258 283 M C 2.399 178.724 176.300 0.041 0.000 1.070 283 M CA 2.135 57.484 55.300 0.082 0.000 1.103 283 M CB -0.562 32.024 32.600 -0.024 0.000 1.321 283 M HN 0.287 nan 8.290 nan 0.000 0.405 284 Y N 0.684 120.916 120.300 -0.114 0.000 2.256 284 Y HA -0.301 4.254 4.550 0.008 0.000 0.288 284 Y C 1.833 177.681 175.900 -0.086 0.000 1.155 284 Y CA 2.393 60.404 58.100 -0.148 0.000 1.203 284 Y CB -0.320 37.992 38.460 -0.248 0.000 0.980 284 Y HN 0.551 nan 8.280 nan 0.000 0.530 285 D N -1.026 119.441 120.400 0.112 0.000 2.323 285 D HA -0.108 4.535 4.640 0.005 0.000 0.209 285 D C 1.904 178.227 176.300 0.039 0.000 0.973 285 D CA 0.827 54.877 54.000 0.084 0.000 0.874 285 D CB -0.022 40.852 40.800 0.123 0.000 0.930 285 D HN 0.393 nan 8.370 nan 0.000 0.521 286 M N -0.578 119.050 119.600 0.048 0.000 2.248 286 M HA 0.038 4.521 4.480 0.005 0.000 0.265 286 M C 1.856 178.129 176.300 -0.045 0.000 1.079 286 M CA 0.777 56.055 55.300 -0.037 0.000 1.150 286 M CB 0.111 32.804 32.600 0.155 0.000 1.366 286 M HN 0.115 nan 8.290 nan 0.000 0.433 287 L N -0.661 120.548 121.223 -0.023 0.000 2.049 287 L HA -0.010 4.333 4.340 0.005 0.000 0.203 287 L C 1.598 178.454 176.870 -0.023 0.000 1.074 287 L CA 0.825 55.673 54.840 0.013 0.000 0.749 287 L CB -0.985 41.065 42.059 -0.015 0.000 0.907 287 L HN 0.298 nan 8.230 nan 0.000 0.439 288 T N -2.042 112.399 114.554 -0.188 0.000 2.909 288 T HA 0.332 4.685 4.350 0.005 0.000 0.286 288 T C 0.985 175.601 174.700 -0.140 0.000 1.002 288 T CA -0.195 61.808 62.100 -0.162 0.000 1.074 288 T CB 1.731 70.327 68.868 -0.454 0.000 0.984 288 T HN 0.248 nan 8.240 nan 0.000 0.495 289 G N 0.878 109.630 108.800 -0.081 0.000 2.990 289 G HA2 0.469 4.432 3.960 0.005 0.000 0.206 289 G HA3 0.469 4.432 3.960 0.005 0.000 0.206 289 G C 0.380 175.256 174.900 -0.040 0.000 1.169 289 G CA 0.064 45.118 45.100 -0.077 0.000 0.819 289 G HN 1.202 nan 8.290 nan 0.000 0.517 290 A N -0.136 122.671 122.820 -0.022 0.000 2.527 290 A HA 0.890 5.213 4.320 0.005 0.000 0.293 290 A C -2.826 174.833 177.584 0.125 0.000 1.117 290 A CA -1.574 50.486 52.037 0.038 0.000 0.723 290 A CB 1.994 21.024 19.000 0.051 0.000 1.313 290 A HN 0.013 nan 8.150 nan 0.000 0.411 291 P HA 0.273 nan 4.420 nan 0.000 0.274 291 P C -2.190 175.074 177.300 -0.060 0.000 1.237 291 P CA -1.122 62.009 63.100 0.052 0.000 0.793 291 P CB 0.404 32.102 31.700 -0.004 0.000 0.977 292 P HA -0.134 nan 4.420 nan 0.000 0.214 292 P C -0.218 176.420 177.300 -1.102 0.000 1.169 292 P CA 1.797 64.078 63.100 -1.365 0.000 0.908 292 P CB -0.130 30.614 31.700 -1.595 0.000 0.791 293 F N -1.544 118.330 119.950 -0.127 0.000 2.529 293 F HA 0.553 5.078 4.527 -0.002 0.000 0.320 293 F C 0.229 176.022 175.800 -0.012 0.000 1.118 293 F CA -0.598 57.372 58.000 -0.049 0.000 0.915 293 F CB 1.608 40.603 39.000 -0.009 0.000 1.161 293 F HN -0.266 nan 8.300 nan 0.000 0.445 294 T N -0.743 113.906 114.554 0.158 0.000 2.840 294 T HA 0.873 5.226 4.350 0.005 0.000 0.317 294 T C -0.636 174.107 174.700 0.073 0.000 1.401 294 T CA -1.043 61.113 62.100 0.094 0.000 1.028 294 T CB 1.778 70.678 68.868 0.054 0.000 1.317 294 T HN 0.984 nan 8.240 nan 0.000 0.495 295 G N -0.287 108.542 108.800 0.048 0.000 2.708 295 G HA2 0.562 4.525 3.960 0.005 0.000 0.289 295 G HA3 0.562 4.525 3.960 0.005 0.000 0.289 295 G C 0.208 175.121 174.900 0.020 0.000 1.416 295 G CA -0.721 44.399 45.100 0.034 0.000 0.829 295 G HN 0.843 nan 8.290 nan 0.000 0.480 296 E N -0.903 119.306 120.200 0.015 0.000 2.396 296 E HA -0.093 4.260 4.350 0.005 0.000 0.200 296 E C 0.696 177.299 176.600 0.005 0.000 1.023 296 E CA 1.263 57.668 56.400 0.008 0.000 0.857 296 E CB -0.365 29.339 29.700 0.006 0.000 0.775 296 E HN 0.513 nan 8.360 nan 0.000 0.525 297 N N -1.481 117.222 118.700 0.005 0.000 2.853 297 N HA 0.197 4.940 4.740 0.005 0.000 0.258 297 N C -0.092 175.418 175.510 0.000 0.000 1.444 297 N CA -1.001 52.049 53.050 0.000 0.000 0.837 297 N CB 0.994 39.479 38.487 -0.003 0.000 1.489 297 N HN -0.199 nan 8.380 nan 0.000 0.529 298 R N -0.388 120.109 120.500 -0.005 0.000 2.073 298 R HA 0.011 4.354 4.340 0.005 0.000 0.234 298 R C 0.871 177.164 176.300 -0.011 0.000 1.134 298 R CA 1.279 57.375 56.100 -0.007 0.000 0.952 298 R CB -0.082 30.211 30.300 -0.012 0.000 0.850 298 R HN 0.475 nan 8.270 nan 0.000 0.433 299 K N 0.474 120.866 120.400 -0.013 0.000 2.209 299 K HA -0.139 4.184 4.320 0.005 0.000 0.204 299 K C 1.911 178.501 176.600 -0.018 0.000 1.048 299 K CA 1.184 57.460 56.287 -0.018 0.000 0.940 299 K CB -0.079 32.411 32.500 -0.017 0.000 0.729 299 K HN 0.000 nan 8.250 nan 0.000 0.451 300 K N 0.310 120.705 120.400 -0.009 0.000 2.103 300 K HA 0.007 4.330 4.320 0.005 0.000 0.204 300 K C 2.002 178.603 176.600 0.002 0.000 1.052 300 K CA 1.272 57.557 56.287 -0.004 0.000 0.945 300 K CB -0.210 32.292 32.500 0.004 0.000 0.722 300 K HN 0.020 nan 8.250 nan 0.000 0.443 301 T N 0.841 115.401 114.554 0.010 0.000 2.777 301 T HA -0.018 4.335 4.350 0.005 0.000 0.266 301 T C 1.745 176.447 174.700 0.004 0.000 1.040 301 T CA 1.218 63.336 62.100 0.030 0.000 1.141 301 T CB -0.164 68.727 68.868 0.038 0.000 0.868 301 T HN 0.099 nan 8.240 nan 0.000 0.444 302 I N 1.265 121.822 120.570 -0.021 0.000 2.208 302 I HA -0.202 3.971 4.170 0.005 0.000 0.245 302 I C 2.457 178.521 176.117 -0.088 0.000 1.097 302 I CA 1.546 62.814 61.300 -0.054 0.000 1.363 302 I CB -0.399 37.569 38.000 -0.053 0.000 1.051 302 I HN 0.250 nan 8.210 nan 0.000 0.413 303 D N 1.024 121.382 120.400 -0.070 0.000 2.104 303 D HA -0.201 4.442 4.640 0.005 0.000 0.194 303 D C 2.204 178.430 176.300 -0.122 0.000 0.994 303 D CA 1.321 55.271 54.000 -0.084 0.000 0.830 303 D CB 0.144 40.912 40.800 -0.054 0.000 0.959 303 D HN 0.052 nan 8.370 nan 0.000 0.452 304 K N 0.121 120.461 120.400 -0.100 0.000 2.074 304 K HA -0.154 4.169 4.320 0.005 0.000 0.209 304 K C 2.302 178.627 176.600 -0.457 0.000 1.048 304 K CA 0.942 57.146 56.287 -0.137 0.000 0.926 304 K CB -0.342 32.174 32.500 0.027 0.000 0.713 304 K HN 0.419 nan 8.250 nan 0.000 0.444 305 I N 0.919 121.222 120.570 -0.446 0.000 2.193 305 I HA -0.259 3.914 4.170 0.005 0.000 0.240 305 I C 2.413 178.235 176.117 -0.491 0.000 1.084 305 I CA 0.957 61.856 61.300 -0.669 0.000 1.365 305 I CB -0.482 37.372 38.000 -0.243 0.000 1.064 305 I HN 0.024 nan 8.210 nan 0.000 0.410 306 L N 0.644 121.683 121.223 -0.306 0.000 2.043 306 L HA -0.205 4.138 4.340 0.005 0.000 0.212 306 L C 1.815 178.562 176.870 -0.205 0.000 1.075 306 L CA 1.514 56.214 54.840 -0.234 0.000 0.752 306 L CB -0.430 41.530 42.059 -0.166 0.000 0.891 306 L HN 0.175 nan 8.230 nan 0.000 0.432 307 K N 1.228 121.505 120.400 -0.204 0.000 2.598 307 K HA 0.166 4.489 4.320 0.005 0.000 0.226 307 K C -0.340 176.146 176.600 -0.191 0.000 1.156 307 K CA -0.506 55.693 56.287 -0.146 0.000 1.122 307 K CB 0.066 32.507 32.500 -0.098 0.000 1.739 307 K HN 0.331 nan 8.250 nan 0.000 0.472 308 C N 2.216 121.372 119.300 -0.241 0.000 2.669 308 C HA 0.213 4.676 4.460 0.005 0.000 0.380 308 C C -0.025 174.996 174.990 0.051 0.000 1.145 308 C CA -1.119 57.737 59.018 -0.271 0.000 1.349 308 C CB -1.809 25.832 27.740 -0.165 0.000 1.941 308 C HN 0.432 nan 8.230 nan 0.000 0.559 309 K N 2.391 122.857 120.400 0.109 0.000 2.231 309 K HA 0.361 4.684 4.320 0.005 0.000 0.275 309 K C -0.274 176.469 176.600 0.238 0.000 1.105 309 K CA -0.440 55.927 56.287 0.133 0.000 0.931 309 K CB 0.499 33.050 32.500 0.085 0.000 1.296 309 K HN 0.560 nan 8.250 nan 0.000 0.446 310 L N 3.645 124.983 121.223 0.191 0.000 2.418 310 L HA 0.061 4.403 4.340 0.005 0.000 0.274 310 L C -0.558 176.310 176.870 -0.003 0.000 1.135 310 L CA 0.308 55.190 54.840 0.068 0.000 0.870 310 L CB 0.062 42.126 42.059 0.008 0.000 1.154 310 L HN 0.483 nan 8.230 nan 0.000 0.462 311 N N 6.732 125.398 118.700 -0.057 0.000 2.678 311 N HA 0.269 5.012 4.740 0.005 0.000 0.231 311 N C -0.939 174.604 175.510 0.054 0.000 1.038 311 N CA -0.220 52.829 53.050 -0.001 0.000 0.932 311 N CB 0.827 39.324 38.487 0.015 0.000 1.176 311 N HN 0.543 nan 8.380 nan 0.000 0.511 312 L N 2.924 124.158 121.223 0.019 0.000 2.290 312 L HA 0.371 4.714 4.340 0.005 0.000 0.284 312 L C -1.791 174.997 176.870 -0.136 0.000 1.078 312 L CA -1.663 53.171 54.840 -0.010 0.000 0.815 312 L CB 0.280 42.312 42.059 -0.043 0.000 1.162 312 L HN 0.101 nan 8.230 nan 0.000 0.435 313 P HA 0.047 nan 4.420 nan 0.000 0.265 313 P C -1.835 175.173 177.300 -0.487 0.000 1.193 313 P CA -0.992 61.798 63.100 -0.518 0.000 0.765 313 P CB 0.177 31.226 31.700 -1.085 0.000 0.823 314 P HA -0.174 nan 4.420 nan 0.000 0.222 314 P C 0.644 177.880 177.300 -0.107 0.000 1.147 314 P CA 1.396 64.408 63.100 -0.146 0.000 0.790 314 P CB -0.284 31.391 31.700 -0.042 0.000 0.780 315 Y N -1.050 119.236 120.300 -0.023 0.000 2.471 315 Y HA 0.422 4.977 4.550 0.008 0.000 0.321 315 Y C 0.489 176.377 175.900 -0.020 0.000 1.195 315 Y CA -1.225 56.864 58.100 -0.019 0.000 1.272 315 Y CB -1.381 37.066 38.460 -0.022 0.000 1.097 315 Y HN -0.209 nan 8.280 nan 0.000 0.507 316 L N 1.711 122.880 121.223 -0.090 0.000 2.343 316 L HA 0.370 4.713 4.340 0.005 0.000 0.275 316 L C 0.792 177.671 176.870 0.015 0.000 1.056 316 L CA -1.007 53.815 54.840 -0.031 0.000 0.804 316 L CB 1.659 43.629 42.059 -0.148 0.000 1.203 316 L HN 0.328 nan 8.230 nan 0.000 0.440 317 T N -1.450 113.137 114.554 0.056 0.000 2.748 317 T HA -0.032 4.321 4.350 0.005 0.000 0.304 317 T C 0.707 175.431 174.700 0.040 0.000 1.041 317 T CA -0.340 61.796 62.100 0.060 0.000 1.033 317 T CB 1.055 69.979 68.868 0.093 0.000 0.995 317 T HN 0.614 nan 8.240 nan 0.000 0.536 318 Q N 0.549 120.374 119.800 0.041 0.000 2.124 318 Q HA -0.147 4.196 4.340 0.005 0.000 0.202 318 Q C 2.079 178.118 176.000 0.067 0.000 0.977 318 Q CA 1.808 57.632 55.803 0.035 0.000 0.850 318 Q CB -0.305 28.451 28.738 0.029 0.000 0.901 318 Q HN 0.784 nan 8.270 nan 0.000 0.429 319 E N 0.514 120.780 120.200 0.109 0.000 2.012 319 E HA -0.223 4.130 4.350 0.005 0.000 0.197 319 E C 2.021 178.721 176.600 0.167 0.000 1.007 319 E CA 1.404 57.936 56.400 0.220 0.000 0.816 319 E CB -1.077 28.782 29.700 0.264 0.000 0.762 319 E HN 0.451 nan 8.360 nan 0.000 0.451 320 A N 1.937 124.809 122.820 0.087 0.000 1.892 320 A HA -0.237 4.085 4.320 0.005 0.000 0.218 320 A C 2.275 179.714 177.584 -0.242 0.000 1.188 320 A CA 2.025 53.907 52.037 -0.257 0.000 0.631 320 A CB -0.624 18.288 19.000 -0.146 0.000 0.822 320 A HN 0.151 nan 8.150 nan 0.000 0.447 321 R N -1.136 119.299 120.500 -0.108 0.000 2.148 321 R HA -0.096 4.247 4.340 0.005 0.000 0.223 321 R C 1.789 178.048 176.300 -0.070 0.000 1.088 321 R CA 1.210 57.254 56.100 -0.094 0.000 0.985 321 R CB -0.280 29.983 30.300 -0.061 0.000 0.880 321 R HN 0.668 nan 8.270 nan 0.000 0.451 322 D N 0.641 121.032 120.400 -0.015 0.000 2.123 322 D HA -0.139 4.504 4.640 0.005 0.000 0.200 322 D C 1.698 177.965 176.300 -0.055 0.000 0.976 322 D CA 0.634 54.664 54.000 0.051 0.000 0.831 322 D CB 0.135 41.063 40.800 0.214 0.000 0.974 322 D HN 0.019 nan 8.370 nan 0.000 0.469 323 L N 0.078 121.122 121.223 -0.300 0.000 2.109 323 L HA 0.084 4.427 4.340 0.005 0.000 0.207 323 L C 2.047 178.728 176.870 -0.315 0.000 1.086 323 L CA 1.283 55.794 54.840 -0.550 0.000 0.760 323 L CB -0.484 41.028 42.059 -0.913 0.000 0.910 323 L HN 0.142 nan 8.230 nan 0.000 0.437 324 L N -0.764 120.298 121.223 -0.268 0.000 2.093 324 L HA -0.190 4.153 4.340 0.005 0.000 0.208 324 L C 2.462 179.241 176.870 -0.151 0.000 1.085 324 L CA 1.271 55.991 54.840 -0.200 0.000 0.755 324 L CB -0.490 41.481 42.059 -0.147 0.000 0.904 324 L HN 0.198 nan 8.230 nan 0.000 0.435 325 K N -0.148 120.189 120.400 -0.105 0.000 2.288 325 K HA -0.126 4.197 4.320 0.005 0.000 0.201 325 K C 1.997 178.579 176.600 -0.031 0.000 1.048 325 K CA 0.875 57.129 56.287 -0.055 0.000 0.956 325 K CB 0.095 32.579 32.500 -0.026 0.000 0.746 325 K HN 0.219 nan 8.250 nan 0.000 0.461 326 K N 0.424 120.795 120.400 -0.049 0.000 2.211 326 K HA 0.086 4.409 4.320 0.005 0.000 0.201 326 K C 1.867 178.463 176.600 -0.007 0.000 1.052 326 K CA 0.412 56.688 56.287 -0.017 0.000 0.973 326 K CB 0.290 32.777 32.500 -0.021 0.000 0.766 326 K HN 0.008 nan 8.250 nan 0.000 0.466 327 L N 0.208 121.401 121.223 -0.050 0.000 2.168 327 L HA 0.032 4.374 4.340 0.005 0.000 0.203 327 L C 1.165 178.026 176.870 -0.016 0.000 1.078 327 L CA 0.581 55.418 54.840 -0.004 0.000 0.780 327 L CB 0.096 42.126 42.059 -0.048 0.000 0.939 327 L HN 0.079 nan 8.230 nan 0.000 0.451 328 L N 0.726 121.846 121.223 -0.172 0.000 2.939 328 L HA 0.091 4.434 4.340 0.005 0.000 0.239 328 L C 0.270 177.177 176.870 0.062 0.000 1.325 328 L CA 0.046 54.664 54.840 -0.370 0.000 1.170 328 L CB -0.384 41.316 42.059 -0.598 0.000 1.538 328 L HN 0.051 nan 8.230 nan 0.000 0.452 329 K N 0.927 121.452 120.400 0.209 0.000 2.316 329 K HA 0.092 4.415 4.320 0.005 0.000 0.289 329 K C 1.305 178.106 176.600 0.336 0.000 1.070 329 K CA -0.227 56.194 56.287 0.222 0.000 0.928 329 K CB 0.858 33.443 32.500 0.142 0.000 1.039 329 K HN 0.141 nan 8.250 nan 0.000 0.480 330 R N 3.306 123.979 120.500 0.288 0.000 2.117 330 R HA -0.189 4.154 4.340 0.005 0.000 0.243 330 R C 0.287 176.626 176.300 0.066 0.000 1.143 330 R CA 1.383 57.585 56.100 0.170 0.000 0.968 330 R CB -0.038 30.313 30.300 0.086 0.000 0.863 330 R HN 0.679 nan 8.270 nan 0.000 0.444 331 N N 0.165 118.909 118.700 0.073 0.000 2.482 331 N HA 0.047 4.790 4.740 0.005 0.000 0.242 331 N C 0.620 176.168 175.510 0.062 0.000 1.100 331 N CA 0.307 53.382 53.050 0.042 0.000 0.946 331 N CB 1.339 39.847 38.487 0.034 0.000 1.227 331 N HN 0.225 nan 8.380 nan 0.000 0.508 332 A N 4.200 127.048 122.820 0.046 0.000 1.997 332 A HA -0.243 4.080 4.320 0.005 0.000 0.221 332 A C 2.247 179.872 177.584 0.069 0.000 1.172 332 A CA 1.994 54.072 52.037 0.069 0.000 0.645 332 A CB -0.794 18.224 19.000 0.029 0.000 0.813 332 A HN 0.836 nan 8.150 nan 0.000 0.454 333 A N -0.202 122.645 122.820 0.044 0.000 1.948 333 A HA -0.131 4.192 4.320 0.005 0.000 0.220 333 A C 2.289 179.899 177.584 0.044 0.000 1.177 333 A CA 2.538 54.598 52.037 0.038 0.000 0.636 333 A CB -0.646 18.368 19.000 0.024 0.000 0.815 333 A HN 1.273 nan 8.150 nan 0.000 0.449 334 S N -2.190 113.540 115.700 0.050 0.000 2.603 334 S HA 0.256 4.729 4.470 0.005 0.000 0.232 334 S C 0.591 175.227 174.600 0.060 0.000 1.016 334 S CA -0.278 57.950 58.200 0.046 0.000 0.976 334 S CB -0.225 62.998 63.200 0.038 0.000 0.921 334 S HN 0.527 nan 8.310 nan 0.000 0.516 335 R N 1.453 122.007 120.500 0.090 0.000 2.583 335 R HA 0.106 4.449 4.340 0.005 0.000 0.274 335 R C -0.259 176.085 176.300 0.073 0.000 0.998 335 R CA -0.412 55.760 56.100 0.120 0.000 1.081 335 R CB 0.067 30.485 30.300 0.198 0.000 0.940 335 R HN 0.362 nan 8.270 nan 0.000 0.413 336 L N 5.264 126.507 121.223 0.033 0.000 2.534 336 L HA 0.131 4.474 4.340 0.005 0.000 0.271 336 L C 1.120 177.861 176.870 -0.215 0.000 1.178 336 L CA 2.091 56.898 54.840 -0.056 0.000 0.907 336 L CB 0.654 42.680 42.059 -0.055 0.000 1.164 336 L HN 0.958 nan 8.230 nan 0.000 0.482 337 G N 3.027 111.643 108.800 -0.307 0.000 2.238 337 G HA2 -0.234 3.729 3.960 0.005 0.000 0.217 337 G HA3 -0.234 3.729 3.960 0.005 0.000 0.217 337 G C 0.890 175.693 174.900 -0.161 0.000 0.996 337 G CA 0.193 44.887 45.100 -0.677 0.000 0.632 337 G HN 1.191 nan 8.290 nan 0.000 0.503 338 A N 0.797 123.640 122.820 0.039 0.000 2.121 338 A HA 0.533 4.856 4.320 0.005 0.000 0.218 338 A C 1.921 179.549 177.584 0.074 0.000 1.154 338 A CA 2.092 54.213 52.037 0.140 0.000 0.679 338 A CB -0.557 18.516 19.000 0.121 0.000 0.795 338 A HN 1.784 nan 8.150 nan 0.000 0.458 339 G N -0.682 108.132 108.800 0.024 0.000 2.653 339 G HA2 0.354 4.317 3.960 0.005 0.000 0.265 339 G HA3 0.354 4.317 3.960 0.005 0.000 0.265 339 G C -0.959 173.957 174.900 0.028 0.000 1.237 339 G CA -0.234 44.877 45.100 0.018 0.000 0.946 339 G HN 0.162 nan 8.290 nan 0.000 0.522 340 P HA -0.010 nan 4.420 nan 0.000 0.233 340 P C 1.541 178.856 177.300 0.025 0.000 1.167 340 P CA 1.161 64.278 63.100 0.028 0.000 0.770 340 P CB 0.137 31.849 31.700 0.020 0.000 0.837 341 G N -0.442 108.362 108.800 0.006 0.000 2.572 341 G HA2 -0.130 3.833 3.960 0.005 0.000 0.216 341 G HA3 -0.130 3.833 3.960 0.005 0.000 0.216 341 G C 0.474 175.367 174.900 -0.012 0.000 1.133 341 G CA 0.679 45.773 45.100 -0.010 0.000 0.791 341 G HN 0.244 nan 8.290 nan 0.000 0.538 342 D N -0.484 119.921 120.400 0.010 0.000 3.287 342 D HA -0.332 4.311 4.640 0.005 0.000 0.177 342 D C 1.995 178.222 176.300 -0.121 0.000 1.205 342 D CA 2.473 56.519 54.000 0.077 0.000 1.054 342 D CB -1.092 39.866 40.800 0.263 0.000 0.550 342 D HN 0.470 nan 8.370 nan 0.000 0.595 343 A N -0.417 122.426 122.820 0.039 0.000 2.194 343 A HA 0.035 4.358 4.320 0.005 0.000 0.220 343 A C 2.170 179.588 177.584 -0.275 0.000 1.162 343 A CA 2.657 54.580 52.037 -0.190 0.000 0.674 343 A CB -1.221 17.838 19.000 0.099 0.000 0.789 343 A HN 0.638 nan 8.150 nan 0.000 0.470 344 G N -0.365 108.326 108.800 -0.181 0.000 2.418 344 G HA2 -0.200 3.763 3.960 0.005 0.000 0.217 344 G HA3 -0.200 3.763 3.960 0.005 0.000 0.217 344 G C 1.394 176.206 174.900 -0.146 0.000 1.158 344 G CA 0.941 45.938 45.100 -0.171 0.000 0.771 344 G HN 0.676 nan 8.290 nan 0.000 0.545 345 E N -0.109 119.999 120.200 -0.154 0.000 2.072 345 E HA -0.058 4.295 4.350 0.005 0.000 0.191 345 E C 2.724 179.269 176.600 -0.091 0.000 0.985 345 E CA 0.829 57.163 56.400 -0.109 0.000 0.801 345 E CB -0.089 29.531 29.700 -0.132 0.000 0.750 345 E HN 0.291 nan 8.360 nan 0.000 0.452 346 V N 1.484 121.254 119.914 -0.241 0.000 2.270 346 V HA -0.279 3.844 4.120 0.005 0.000 0.245 346 V C 2.203 178.380 176.094 0.139 0.000 1.043 346 V CA 1.907 64.126 62.300 -0.134 0.000 1.014 346 V CB -0.502 31.056 31.823 -0.442 0.000 0.645 346 V HN 0.259 nan 8.190 nan 0.000 0.447 347 Q N -0.190 119.545 119.800 -0.107 0.000 2.224 347 Q HA -0.098 4.245 4.340 0.005 0.000 0.203 347 Q C 2.345 178.537 176.000 0.320 0.000 0.970 347 Q CA 1.398 57.147 55.803 -0.090 0.000 0.865 347 Q CB -0.375 27.820 28.738 -0.906 0.000 0.922 347 Q HN 0.677 nan 8.270 nan 0.000 0.445 348 A N 0.907 123.836 122.820 0.181 0.000 1.933 348 A HA -0.162 4.161 4.320 0.005 0.000 0.218 348 A C 0.986 178.732 177.584 0.270 0.000 1.175 348 A CA 0.469 52.628 52.037 0.203 0.000 0.628 348 A CB -0.742 18.314 19.000 0.093 0.000 0.814 348 A HN 0.393 nan 8.150 nan 0.000 0.444 349 H N 1.158 120.375 119.070 0.244 0.000 3.177 349 H HA -0.044 4.515 4.556 0.005 0.000 0.313 349 H C -1.463 173.994 175.328 0.215 0.000 0.983 349 H CA 0.086 56.265 56.048 0.219 0.000 1.358 349 H CB 0.831 30.735 29.762 0.237 0.000 1.294 349 H HN 0.170 nan 8.280 nan 0.000 0.587 350 P HA -0.170 nan 4.420 nan 0.000 0.229 350 P C 1.387 178.707 177.300 0.033 0.000 1.150 350 P CA 0.890 63.935 63.100 -0.092 0.000 0.765 350 P CB -0.348 31.235 31.700 -0.195 0.000 0.783 351 F N -0.187 119.865 119.950 0.170 0.000 2.407 351 F HA 0.008 4.540 4.527 0.008 0.000 0.299 351 F C 1.171 176.844 175.800 -0.211 0.000 1.097 351 F CA 0.966 58.930 58.000 -0.061 0.000 1.422 351 F CB -0.156 38.712 39.000 -0.220 0.000 1.067 351 F HN -0.291 nan 8.300 nan 0.000 0.539 352 F N 1.401 121.380 119.950 0.050 0.000 2.641 352 F HA 0.243 4.773 4.527 0.005 0.000 0.302 352 F C 2.025 177.771 175.800 -0.091 0.000 1.098 352 F CA -0.344 57.633 58.000 -0.039 0.000 1.318 352 F CB -0.596 38.591 39.000 0.312 0.000 1.035 352 F HN -0.063 nan 8.300 nan 0.000 0.551 353 R N -0.535 119.961 120.500 -0.006 0.000 2.170 353 R HA -0.182 4.161 4.340 0.005 0.000 0.242 353 R C 0.629 176.900 176.300 -0.047 0.000 1.145 353 R CA 1.725 57.788 56.100 -0.061 0.000 0.984 353 R CB -0.845 29.351 30.300 -0.174 0.000 0.869 353 R HN 0.257 nan 8.270 nan 0.000 0.455 354 H N 0.109 119.123 119.070 -0.093 0.000 2.526 354 H HA 0.301 4.860 4.556 0.005 0.000 0.274 354 H C 0.032 175.250 175.328 -0.183 0.000 0.999 354 H CA -0.526 55.448 56.048 -0.124 0.000 1.157 354 H CB 0.262 29.947 29.762 -0.128 0.000 1.407 354 H HN 0.057 nan 8.280 nan 0.000 0.568 355 I N 1.720 122.188 120.570 -0.169 0.000 2.353 355 I HA 0.071 4.244 4.170 0.005 0.000 0.293 355 I C 0.734 176.482 176.117 -0.615 0.000 0.992 355 I CA -0.424 60.597 61.300 -0.464 0.000 1.268 355 I CB 1.077 38.556 38.000 -0.868 0.000 1.387 355 I HN 0.125 nan 8.210 nan 0.000 0.478 356 N N 5.819 124.247 118.700 -0.454 0.000 2.469 356 N HA 0.105 4.848 4.740 0.005 0.000 0.253 356 N C 0.439 175.770 175.510 -0.297 0.000 0.970 356 N CA -0.366 52.498 53.050 -0.310 0.000 0.940 356 N CB 0.871 39.285 38.487 -0.120 0.000 1.128 356 N HN 0.487 nan 8.380 nan 0.000 0.503 357 W N 2.625 123.949 121.300 0.040 0.000 2.381 357 W HA -0.014 4.648 4.660 0.004 0.000 0.301 357 W C 1.985 178.531 176.519 0.046 0.000 1.205 357 W CA 0.249 57.619 57.345 0.042 0.000 1.285 357 W CB 0.126 29.604 29.460 0.029 0.000 1.133 357 W HN 0.579 nan 8.180 nan 0.000 0.521 358 E N 0.516 120.847 120.200 0.218 0.000 2.058 358 E HA -0.280 4.073 4.350 0.005 0.000 0.194 358 E C 1.868 178.520 176.600 0.087 0.000 0.997 358 E CA 1.793 58.269 56.400 0.127 0.000 0.801 358 E CB -0.215 29.536 29.700 0.084 0.000 0.746 358 E HN 0.253 nan 8.360 nan 0.000 0.450 359 E N 0.730 120.968 120.200 0.063 0.000 2.023 359 E HA -0.214 4.139 4.350 0.005 0.000 0.196 359 E C 2.016 178.669 176.600 0.089 0.000 1.003 359 E CA 0.890 57.319 56.400 0.048 0.000 0.809 359 E CB -0.221 29.489 29.700 0.017 0.000 0.755 359 E HN 0.088 nan 8.360 nan 0.000 0.449 360 L N 0.355 121.649 121.223 0.118 0.000 2.043 360 L HA -0.158 4.185 4.340 0.005 0.000 0.212 360 L C 2.266 179.323 176.870 0.311 0.000 1.075 360 L CA 1.594 56.567 54.840 0.222 0.000 0.752 360 L CB -0.370 41.796 42.059 0.179 0.000 0.891 360 L HN 0.302 nan 8.230 nan 0.000 0.432 361 L N -1.082 120.267 121.223 0.210 0.000 2.362 361 L HA -0.102 4.240 4.340 0.005 0.000 0.219 361 L C 1.927 178.708 176.870 -0.148 0.000 1.134 361 L CA 0.893 55.729 54.840 -0.008 0.000 0.807 361 L CB -0.279 41.779 42.059 -0.002 0.000 0.927 361 L HN 0.392 nan 8.230 nan 0.000 0.447 362 A N -1.008 121.790 122.820 -0.037 0.000 2.345 362 A HA 0.104 4.427 4.320 0.005 0.000 0.225 362 A C 0.978 178.522 177.584 -0.066 0.000 1.243 362 A CA -0.337 51.659 52.037 -0.068 0.000 0.875 362 A CB -0.031 18.953 19.000 -0.026 0.000 0.929 362 A HN 0.420 nan 8.150 nan 0.000 0.502 363 R N -0.934 119.543 120.500 -0.039 0.000 3.863 363 R HA -0.164 4.179 4.340 0.005 0.000 0.313 363 R C 0.037 176.350 176.300 0.022 0.000 1.202 363 R CA 1.182 57.211 56.100 -0.117 0.000 0.852 363 R CB -1.962 28.131 30.300 -0.345 0.000 1.292 363 R HN 0.463 nan 8.270 nan 0.000 0.519 364 K N 0.493 120.934 120.400 0.069 0.000 2.444 364 K HA 0.162 4.485 4.320 0.005 0.000 0.193 364 K C 0.776 177.434 176.600 0.096 0.000 1.024 364 K CA 0.287 56.612 56.287 0.063 0.000 1.077 364 K CB 0.629 33.147 32.500 0.030 0.000 0.833 364 K HN 0.014 nan 8.250 nan 0.000 0.517 365 V N 1.900 121.926 119.914 0.187 0.000 2.439 365 V HA 0.165 4.288 4.120 0.005 0.000 0.282 365 V C 0.210 176.419 176.094 0.192 0.000 1.039 365 V CA -0.870 61.542 62.300 0.187 0.000 0.913 365 V CB 1.676 33.676 31.823 0.294 0.000 0.983 365 V HN 0.119 nan 8.190 nan 0.000 0.460 366 E N 6.901 127.046 120.200 -0.091 0.000 2.229 366 E HA 0.324 4.677 4.350 0.005 0.000 0.283 366 E C -2.319 173.789 176.600 -0.820 0.000 1.030 366 E CA -1.962 54.276 56.400 -0.271 0.000 0.836 366 E CB 1.295 30.875 29.700 -0.200 0.000 1.068 366 E HN 0.494 nan 8.360 nan 0.000 0.401 367 P HA 0.040 nan 4.420 nan 0.000 0.271 367 P C -2.235 174.578 177.300 -0.812 0.000 1.216 367 P CA -1.170 61.188 63.100 -1.237 0.000 0.776 367 P CB 0.765 32.105 31.700 -0.599 0.000 0.881 368 P HA 0.058 nan 4.420 nan 0.000 0.242 368 P C -0.518 176.204 177.300 -0.963 0.000 1.197 368 P CA 0.685 63.269 63.100 -0.860 0.000 0.765 368 P CB -0.019 31.102 31.700 -0.966 0.000 0.936 369 F N -0.392 119.470 119.950 -0.148 0.000 2.585 369 F HA 0.399 4.929 4.527 0.004 0.000 0.319 369 F C 0.371 176.150 175.800 -0.035 0.000 1.165 369 F CA -1.159 56.810 58.000 -0.051 0.000 0.949 369 F CB 2.207 41.215 39.000 0.014 0.000 1.218 369 F HN -0.471 nan 8.300 nan 0.000 0.453 370 K N 4.269 124.757 120.400 0.147 0.000 2.414 370 K HA 0.501 4.824 4.320 0.005 0.000 0.251 370 K C -2.253 174.410 176.600 0.105 0.000 1.037 370 K CA -1.593 54.752 56.287 0.097 0.000 0.980 370 K CB 0.641 33.171 32.500 0.051 0.000 1.280 370 K HN 0.232 nan 8.250 nan 0.000 0.451 371 P HA 0.000 nan 4.420 nan 0.000 0.216 371 P CA 0.000 63.134 63.100 0.057 0.000 0.800 371 P CB 0.000 31.721 31.700 0.035 0.000 0.726